USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 157 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 ASP N :NH3+ -173:sc= 0 (180deg=-0.0465) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.0028) USER MOD Single : A 5 SER OG : rot 83:sc= 1.38 USER MOD Single : A 7 MET CE :methyl 156:sc= -4.45! (180deg=-7.49!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -113:sc= 0.508 USER MOD Single : A 15 SER OG : rot 125:sc= -2.16! USER MOD Single : A 16 SER OG : rot 68:sc= 0.208 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0308 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 117:sc= 1.31 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 12.235 -2.215 19.441 1.00 1.00 N ATOM 2 CA ASP A 1 11.167 -1.593 18.608 1.00 1.00 C ATOM 3 C ASP A 1 10.390 -2.671 17.846 1.00 1.00 C ATOM 4 O ASP A 1 9.189 -2.583 17.685 1.00 1.00 O ATOM 5 CB ASP A 1 11.909 -0.676 17.634 1.00 1.00 C ATOM 6 CG ASP A 1 11.363 0.746 17.755 1.00 1.00 C ATOM 7 OD1 ASP A 1 10.160 0.887 17.904 1.00 1.00 O ATOM 8 OD2 ASP A 1 12.157 1.671 17.700 1.00 1.00 O ATOM 0 H1 ASP A 1 12.675 -1.488 20.041 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.820 -2.955 20.042 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.957 -2.636 18.822 1.00 1.00 H new ATOM 0 HA ASP A 1 10.440 -1.047 19.210 1.00 1.00 H new ATOM 0 HB2 ASP A 1 12.977 -0.686 17.851 1.00 1.00 H new ATOM 0 HB3 ASP A 1 11.787 -1.038 16.613 1.00 1.00 H new ATOM 14 N PHE A 2 11.063 -3.686 17.375 1.00 1.00 N ATOM 15 CA PHE A 2 10.356 -4.764 16.625 1.00 1.00 C ATOM 16 C PHE A 2 9.266 -5.390 17.497 1.00 1.00 C ATOM 17 O PHE A 2 8.170 -5.655 17.044 1.00 1.00 O ATOM 18 CB PHE A 2 11.433 -5.796 16.293 1.00 1.00 C ATOM 19 CG PHE A 2 10.814 -6.937 15.521 1.00 1.00 C ATOM 20 CD1 PHE A 2 10.587 -6.807 14.145 1.00 1.00 C ATOM 21 CD2 PHE A 2 10.469 -8.124 16.178 1.00 1.00 C ATOM 22 CE1 PHE A 2 10.012 -7.864 13.427 1.00 1.00 C ATOM 23 CE2 PHE A 2 9.895 -9.181 15.461 1.00 1.00 C ATOM 24 CZ PHE A 2 9.667 -9.050 14.085 1.00 1.00 C ATOM 0 H PHE A 2 12.070 -3.815 17.477 1.00 1.00 H new ATOM 0 HA PHE A 2 9.867 -4.385 15.728 1.00 1.00 H new ATOM 0 HB2 PHE A 2 12.227 -5.334 15.706 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.890 -6.168 17.210 1.00 1.00 H new ATOM 0 HD1 PHE A 2 10.855 -5.892 13.637 1.00 1.00 H new ATOM 0 HD2 PHE A 2 10.646 -8.225 17.239 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.835 -7.763 12.366 1.00 1.00 H new ATOM 0 HE2 PHE A 2 9.628 -10.096 15.968 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.225 -9.865 13.531 1.00 1.00 H new ATOM 34 N LEU A 3 9.557 -5.631 18.747 1.00 1.00 N ATOM 35 CA LEU A 3 8.535 -6.240 19.644 1.00 1.00 C ATOM 36 C LEU A 3 7.234 -5.436 19.578 1.00 1.00 C ATOM 37 O LEU A 3 6.159 -5.959 19.794 1.00 1.00 O ATOM 38 CB LEU A 3 9.143 -6.167 21.043 1.00 1.00 C ATOM 39 CG LEU A 3 9.726 -7.530 21.420 1.00 1.00 C ATOM 40 CD1 LEU A 3 8.610 -8.576 21.445 1.00 1.00 C ATOM 41 CD2 LEU A 3 10.780 -7.933 20.387 1.00 1.00 C ATOM 0 H LEU A 3 10.457 -5.433 19.185 1.00 1.00 H new ATOM 0 HA LEU A 3 8.291 -7.264 19.361 1.00 1.00 H new ATOM 0 HB2 LEU A 3 9.923 -5.406 21.073 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.383 -5.873 21.766 1.00 1.00 H new ATOM 0 HG LEU A 3 10.186 -7.469 22.407 1.00 1.00 H new ATOM 0 HD11 LEU A 3 9.027 -9.547 21.714 1.00 1.00 H new ATOM 0 HD12 LEU A 3 7.858 -8.288 22.180 1.00 1.00 H new ATOM 0 HD13 LEU A 3 8.149 -8.640 20.459 1.00 1.00 H new ATOM 0 HD21 LEU A 3 11.197 -8.904 20.653 1.00 1.00 H new ATOM 0 HD22 LEU A 3 10.319 -7.994 19.401 1.00 1.00 H new ATOM 0 HD23 LEU A 3 11.576 -7.188 20.370 1.00 1.00 H new ATOM 53 N ASN A 4 7.324 -4.170 19.279 1.00 1.00 N ATOM 54 CA ASN A 4 6.093 -3.334 19.199 1.00 1.00 C ATOM 55 C ASN A 4 5.185 -3.838 18.074 1.00 1.00 C ATOM 56 O ASN A 4 3.983 -3.922 18.225 1.00 1.00 O ATOM 57 CB ASN A 4 6.590 -1.919 18.898 1.00 1.00 C ATOM 58 CG ASN A 4 5.882 -0.922 19.817 1.00 1.00 C ATOM 59 OD1 ASN A 4 4.669 -0.867 19.852 1.00 1.00 O ATOM 60 ND2 ASN A 4 6.594 -0.128 20.567 1.00 1.00 N ATOM 0 H ASN A 4 8.196 -3.678 19.087 1.00 1.00 H new ATOM 0 HA ASN A 4 5.509 -3.371 20.118 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.669 -1.862 19.045 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.397 -1.669 17.855 1.00 1.00 H new ATOM 0 HD21 ASN A 4 6.133 0.540 21.184 1.00 1.00 H new ATOM 0 HD22 ASN A 4 7.612 -0.175 20.537 1.00 1.00 H new ATOM 67 N SER A 5 5.751 -4.176 16.947 1.00 1.00 N ATOM 68 CA SER A 5 4.917 -4.677 15.817 1.00 1.00 C ATOM 69 C SER A 5 4.245 -5.995 16.208 1.00 1.00 C ATOM 70 O SER A 5 3.051 -6.164 16.051 1.00 1.00 O ATOM 71 CB SER A 5 5.892 -4.891 14.658 1.00 1.00 C ATOM 72 OG SER A 5 7.214 -4.580 15.080 1.00 1.00 O ATOM 0 H SER A 5 6.753 -4.127 16.760 1.00 1.00 H new ATOM 0 HA SER A 5 4.123 -3.980 15.549 1.00 1.00 H new ATOM 0 HB2 SER A 5 5.843 -5.924 14.315 1.00 1.00 H new ATOM 0 HB3 SER A 5 5.612 -4.261 13.813 1.00 1.00 H new ATOM 0 HG SER A 5 7.597 -5.350 15.550 1.00 1.00 H new ATOM 78 N ALA A 6 4.997 -6.930 16.722 1.00 1.00 N ATOM 79 CA ALA A 6 4.388 -8.228 17.127 1.00 1.00 C ATOM 80 C ALA A 6 3.285 -7.978 18.156 1.00 1.00 C ATOM 81 O ALA A 6 2.329 -8.722 18.255 1.00 1.00 O ATOM 82 CB ALA A 6 5.531 -9.034 17.742 1.00 1.00 C ATOM 0 H ALA A 6 6.002 -6.852 16.878 1.00 1.00 H new ATOM 0 HA ALA A 6 3.934 -8.757 16.289 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.158 -10.006 18.065 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.317 -9.175 17.000 1.00 1.00 H new ATOM 0 HB3 ALA A 6 5.935 -8.497 18.600 1.00 1.00 H new ATOM 88 N MET A 7 3.409 -6.926 18.919 1.00 1.00 N ATOM 89 CA MET A 7 2.370 -6.609 19.936 1.00 1.00 C ATOM 90 C MET A 7 1.202 -5.883 19.269 1.00 1.00 C ATOM 91 O MET A 7 0.051 -6.112 19.584 1.00 1.00 O ATOM 92 CB MET A 7 3.066 -5.691 20.939 1.00 1.00 C ATOM 93 CG MET A 7 3.247 -6.424 22.268 1.00 1.00 C ATOM 94 SD MET A 7 2.193 -5.665 23.528 1.00 1.00 S ATOM 95 CE MET A 7 0.666 -5.641 22.559 1.00 1.00 C ATOM 0 H MET A 7 4.189 -6.270 18.880 1.00 1.00 H new ATOM 0 HA MET A 7 1.967 -7.501 20.415 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.035 -5.379 20.550 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.477 -4.786 21.089 1.00 1.00 H new ATOM 0 HG2 MET A 7 2.991 -7.477 22.152 1.00 1.00 H new ATOM 0 HG3 MET A 7 4.291 -6.382 22.579 1.00 1.00 H new ATOM 0 HE1 MET A 7 -0.191 -5.620 23.232 1.00 1.00 H new ATOM 0 HE2 MET A 7 0.651 -4.755 21.925 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.616 -6.534 21.936 1.00 1.00 H new ATOM 105 N SER A 8 1.494 -5.008 18.348 1.00 1.00 N ATOM 106 CA SER A 8 0.403 -4.265 17.655 1.00 1.00 C ATOM 107 C SER A 8 -0.738 -5.222 17.302 1.00 1.00 C ATOM 108 O SER A 8 -1.892 -4.952 17.568 1.00 1.00 O ATOM 109 CB SER A 8 1.048 -3.704 16.387 1.00 1.00 C ATOM 110 OG SER A 8 1.293 -2.314 16.560 1.00 1.00 O ATOM 0 H SER A 8 2.440 -4.775 18.045 1.00 1.00 H new ATOM 0 HA SER A 8 -0.022 -3.476 18.275 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.982 -4.226 16.178 1.00 1.00 H new ATOM 0 HB3 SER A 8 0.394 -3.866 15.530 1.00 1.00 H new ATOM 0 HG SER A 8 1.708 -1.952 15.750 1.00 1.00 H new ATOM 116 N SER A 9 -0.423 -6.344 16.713 1.00 1.00 N ATOM 117 CA SER A 9 -1.492 -7.319 16.352 1.00 1.00 C ATOM 118 C SER A 9 -2.088 -7.924 17.626 1.00 1.00 C ATOM 119 O SER A 9 -3.194 -8.428 17.631 1.00 1.00 O ATOM 120 CB SER A 9 -0.789 -8.392 15.523 1.00 1.00 C ATOM 121 OG SER A 9 -1.643 -8.799 14.461 1.00 1.00 O ATOM 0 H SER A 9 0.525 -6.627 16.467 1.00 1.00 H new ATOM 0 HA SER A 9 -2.311 -6.858 15.800 1.00 1.00 H new ATOM 0 HB2 SER A 9 0.148 -8.004 15.123 1.00 1.00 H new ATOM 0 HB3 SER A 9 -0.538 -9.247 16.151 1.00 1.00 H new ATOM 0 HG SER A 9 -1.194 -9.486 13.926 1.00 1.00 H new ATOM 127 N LEU A 10 -1.360 -7.875 18.708 1.00 1.00 N ATOM 128 CA LEU A 10 -1.872 -8.440 19.987 1.00 1.00 C ATOM 129 C LEU A 10 -2.751 -7.411 20.703 1.00 1.00 C ATOM 130 O LEU A 10 -3.782 -7.738 21.258 1.00 1.00 O ATOM 131 CB LEU A 10 -0.622 -8.742 20.816 1.00 1.00 C ATOM 132 CG LEU A 10 -0.458 -10.252 20.971 1.00 1.00 C ATOM 133 CD1 LEU A 10 0.799 -10.549 21.790 1.00 1.00 C ATOM 134 CD2 LEU A 10 -1.681 -10.827 21.691 1.00 1.00 C ATOM 0 H LEU A 10 -0.427 -7.465 18.760 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.483 -9.329 19.830 1.00 1.00 H new ATOM 0 HB2 LEU A 10 0.258 -8.319 20.332 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -0.702 -8.273 21.797 1.00 1.00 H new ATOM 0 HG LEU A 10 -0.366 -10.709 19.986 1.00 1.00 H new ATOM 0 HD11 LEU A 10 0.915 -11.627 21.900 1.00 1.00 H new ATOM 0 HD12 LEU A 10 1.671 -10.140 21.279 1.00 1.00 H new ATOM 0 HD13 LEU A 10 0.708 -10.091 22.775 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -1.564 -11.905 21.802 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -1.772 -10.369 22.676 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -2.578 -10.617 21.109 1.00 1.00 H new ATOM 146 N TYR A 11 -2.350 -6.167 20.697 1.00 1.00 N ATOM 147 CA TYR A 11 -3.156 -5.118 21.379 1.00 1.00 C ATOM 148 C TYR A 11 -4.228 -4.571 20.431 1.00 1.00 C ATOM 149 O TYR A 11 -5.186 -3.955 20.852 1.00 1.00 O ATOM 150 CB TYR A 11 -2.152 -4.024 21.744 1.00 1.00 C ATOM 151 CG TYR A 11 -2.388 -3.573 23.165 1.00 1.00 C ATOM 152 CD1 TYR A 11 -2.573 -4.521 24.178 1.00 1.00 C ATOM 153 CD2 TYR A 11 -2.420 -2.206 23.470 1.00 1.00 C ATOM 154 CE1 TYR A 11 -2.790 -4.102 25.497 1.00 1.00 C ATOM 155 CE2 TYR A 11 -2.637 -1.788 24.788 1.00 1.00 C ATOM 156 CZ TYR A 11 -2.822 -2.737 25.802 1.00 1.00 C ATOM 157 OH TYR A 11 -3.034 -2.324 27.102 1.00 1.00 O ATOM 0 H TYR A 11 -1.497 -5.834 20.248 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.677 -5.503 22.256 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.134 -4.399 21.635 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.255 -3.180 21.062 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.548 -5.575 23.943 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.277 -1.475 22.688 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -2.933 -4.833 26.279 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -2.662 -0.734 25.023 1.00 1.00 H new ATOM 0 HH TYR A 11 -3.025 -1.345 27.140 1.00 1.00 H new ATOM 167 N SER A 12 -4.073 -4.791 19.154 1.00 1.00 N ATOM 168 CA SER A 12 -5.082 -4.285 18.183 1.00 1.00 C ATOM 169 C SER A 12 -6.051 -5.404 17.790 1.00 1.00 C ATOM 170 O SER A 12 -6.949 -5.211 16.996 1.00 1.00 O ATOM 171 CB SER A 12 -4.271 -3.828 16.972 1.00 1.00 C ATOM 172 OG SER A 12 -3.861 -4.967 16.227 1.00 1.00 O ATOM 0 H SER A 12 -3.291 -5.300 18.742 1.00 1.00 H new ATOM 0 HA SER A 12 -5.685 -3.478 18.599 1.00 1.00 H new ATOM 0 HB2 SER A 12 -4.870 -3.166 16.347 1.00 1.00 H new ATOM 0 HB3 SER A 12 -3.400 -3.258 17.296 1.00 1.00 H new ATOM 0 HG SER A 12 -2.887 -5.059 16.280 1.00 1.00 H new ATOM 178 N GLY A 13 -5.871 -6.575 18.336 1.00 1.00 N ATOM 179 CA GLY A 13 -6.775 -7.703 17.991 1.00 1.00 C ATOM 180 C GLY A 13 -7.850 -7.859 19.070 1.00 1.00 C ATOM 181 O GLY A 13 -8.984 -8.191 18.784 1.00 1.00 O ATOM 0 H GLY A 13 -5.135 -6.798 19.007 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -7.243 -7.523 17.023 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -6.201 -8.626 17.901 1.00 1.00 H new ATOM 185 N TRP A 14 -7.507 -7.633 20.309 1.00 1.00 N ATOM 186 CA TRP A 14 -8.517 -7.783 21.395 1.00 1.00 C ATOM 187 C TRP A 14 -9.413 -6.545 21.481 1.00 1.00 C ATOM 188 O TRP A 14 -10.614 -6.649 21.622 1.00 1.00 O ATOM 189 CB TRP A 14 -7.703 -7.967 22.680 1.00 1.00 C ATOM 190 CG TRP A 14 -7.201 -6.648 23.183 1.00 1.00 C ATOM 191 CD1 TRP A 14 -5.975 -6.137 22.928 1.00 1.00 C ATOM 192 CD2 TRP A 14 -7.880 -5.678 24.035 1.00 1.00 C ATOM 193 NE1 TRP A 14 -5.857 -4.916 23.570 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.003 -4.590 24.266 1.00 1.00 C ATOM 195 CE3 TRP A 14 -9.156 -5.636 24.625 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -7.380 -3.501 25.053 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -9.539 -4.542 25.418 1.00 1.00 C ATOM 198 CH2 TRP A 14 -8.652 -3.477 25.634 1.00 1.00 C ATOM 0 H TRP A 14 -6.575 -7.352 20.615 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.184 -8.627 21.217 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -8.321 -8.441 23.443 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -6.862 -8.634 22.491 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.213 -6.605 22.323 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.024 -4.329 23.533 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -9.847 -6.451 24.467 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -6.694 -2.682 25.212 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -10.522 -4.521 25.864 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -8.951 -2.640 26.248 1.00 1.00 H new ATOM 209 N SER A 15 -8.844 -5.377 21.396 1.00 1.00 N ATOM 210 CA SER A 15 -9.674 -4.148 21.476 1.00 1.00 C ATOM 211 C SER A 15 -9.815 -3.504 20.097 1.00 1.00 C ATOM 212 O SER A 15 -10.856 -2.982 19.752 1.00 1.00 O ATOM 213 CB SER A 15 -8.922 -3.215 22.419 1.00 1.00 C ATOM 214 OG SER A 15 -9.088 -1.872 21.981 1.00 1.00 O ATOM 0 H SER A 15 -7.843 -5.221 21.275 1.00 1.00 H new ATOM 0 HA SER A 15 -10.682 -4.364 21.831 1.00 1.00 H new ATOM 0 HB2 SER A 15 -9.297 -3.327 23.436 1.00 1.00 H new ATOM 0 HB3 SER A 15 -7.864 -3.475 22.439 1.00 1.00 H new ATOM 0 HG SER A 15 -9.448 -1.331 22.714 1.00 1.00 H new ATOM 220 N SER A 16 -8.774 -3.517 19.309 1.00 1.00 N ATOM 221 CA SER A 16 -8.868 -2.881 17.967 1.00 1.00 C ATOM 222 C SER A 16 -9.522 -1.508 18.119 1.00 1.00 C ATOM 223 O SER A 16 -10.144 -0.995 17.211 1.00 1.00 O ATOM 224 CB SER A 16 -9.754 -3.816 17.144 1.00 1.00 C ATOM 225 OG SER A 16 -9.301 -3.827 15.797 1.00 1.00 O ATOM 0 H SER A 16 -7.872 -3.936 19.534 1.00 1.00 H new ATOM 0 HA SER A 16 -7.898 -2.736 17.491 1.00 1.00 H new ATOM 0 HB2 SER A 16 -9.723 -4.824 17.558 1.00 1.00 H new ATOM 0 HB3 SER A 16 -10.792 -3.485 17.188 1.00 1.00 H new ATOM 0 HG SER A 16 -8.424 -4.261 15.750 1.00 1.00 H new ATOM 231 N PHE A 17 -9.391 -0.921 19.279 1.00 1.00 N ATOM 232 CA PHE A 17 -10.008 0.410 19.523 1.00 1.00 C ATOM 233 C PHE A 17 -8.970 1.400 20.054 1.00 1.00 C ATOM 234 O PHE A 17 -8.863 2.514 19.582 1.00 1.00 O ATOM 235 CB PHE A 17 -11.073 0.154 20.586 1.00 1.00 C ATOM 236 CG PHE A 17 -11.734 1.459 20.953 1.00 1.00 C ATOM 237 CD1 PHE A 17 -12.243 2.293 19.951 1.00 1.00 C ATOM 238 CD2 PHE A 17 -11.829 1.839 22.296 1.00 1.00 C ATOM 239 CE1 PHE A 17 -12.849 3.508 20.293 1.00 1.00 C ATOM 240 CE2 PHE A 17 -12.435 3.053 22.639 1.00 1.00 C ATOM 241 CZ PHE A 17 -12.945 3.888 21.637 1.00 1.00 C ATOM 0 H PHE A 17 -8.880 -1.311 20.071 1.00 1.00 H new ATOM 0 HA PHE A 17 -10.419 0.841 18.610 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -11.816 -0.550 20.211 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -10.621 -0.299 21.468 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -12.168 2.000 18.914 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -11.435 1.195 23.068 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -13.242 4.152 19.520 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -12.509 3.346 23.676 1.00 1.00 H new ATOM 0 HZ PHE A 17 -13.412 4.825 21.901 1.00 1.00 H new ATOM 251 N THR A 18 -8.218 1.005 21.046 1.00 1.00 N ATOM 252 CA THR A 18 -7.189 1.919 21.630 1.00 1.00 C ATOM 253 C THR A 18 -6.514 2.748 20.532 1.00 1.00 C ATOM 254 O THR A 18 -6.131 3.882 20.743 1.00 1.00 O ATOM 255 CB THR A 18 -6.172 0.996 22.305 1.00 1.00 C ATOM 256 OG1 THR A 18 -5.474 0.258 21.312 1.00 1.00 O ATOM 257 CG2 THR A 18 -6.894 0.032 23.248 1.00 1.00 C ATOM 0 H THR A 18 -8.271 0.084 21.481 1.00 1.00 H new ATOM 0 HA THR A 18 -7.628 2.628 22.332 1.00 1.00 H new ATOM 0 HB THR A 18 -5.465 1.595 22.879 1.00 1.00 H new ATOM 0 HG1 THR A 18 -4.821 -0.333 21.742 1.00 1.00 H new ATOM 0 HG21 THR A 18 -6.166 -0.623 23.726 1.00 1.00 H new ATOM 0 HG22 THR A 18 -7.427 0.600 24.011 1.00 1.00 H new ATOM 0 HG23 THR A 18 -7.604 -0.569 22.680 1.00 1.00 H new ATOM 265 N THR A 19 -6.363 2.190 19.363 1.00 1.00 N ATOM 266 CA THR A 19 -5.709 2.942 18.254 1.00 1.00 C ATOM 267 C THR A 19 -6.733 3.805 17.509 1.00 1.00 C ATOM 268 O THR A 19 -6.399 4.814 16.920 1.00 1.00 O ATOM 269 CB THR A 19 -5.149 1.863 17.329 1.00 1.00 C ATOM 270 OG1 THR A 19 -4.493 2.478 16.229 1.00 1.00 O ATOM 271 CG2 THR A 19 -6.295 0.988 16.818 1.00 1.00 C ATOM 0 H THR A 19 -6.664 1.245 19.127 1.00 1.00 H new ATOM 0 HA THR A 19 -4.936 3.619 18.617 1.00 1.00 H new ATOM 0 HB THR A 19 -4.437 1.245 17.876 1.00 1.00 H new ATOM 0 HG1 THR A 19 -4.132 1.787 15.635 1.00 1.00 H new ATOM 0 HG21 THR A 19 -5.898 0.217 16.158 1.00 1.00 H new ATOM 0 HG22 THR A 19 -6.798 0.518 17.663 1.00 1.00 H new ATOM 0 HG23 THR A 19 -7.007 1.605 16.269 1.00 1.00 H new ATOM 279 N GLY A 20 -7.975 3.409 17.523 1.00 1.00 N ATOM 280 CA GLY A 20 -9.024 4.191 16.811 1.00 1.00 C ATOM 281 C GLY A 20 -8.931 5.671 17.193 1.00 1.00 C ATOM 282 O GLY A 20 -8.920 6.539 16.342 1.00 1.00 O ATOM 0 H GLY A 20 -8.311 2.572 18.000 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -8.904 4.078 15.734 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -10.011 3.804 17.064 1.00 1.00 H new ATOM 286 N ALA A 21 -8.876 5.970 18.462 1.00 1.00 N ATOM 287 CA ALA A 21 -8.797 7.396 18.887 1.00 1.00 C ATOM 288 C ALA A 21 -7.340 7.868 18.942 1.00 1.00 C ATOM 289 O ALA A 21 -7.063 9.050 18.917 1.00 1.00 O ATOM 290 CB ALA A 21 -9.424 7.429 20.281 1.00 1.00 C ATOM 0 H ALA A 21 -8.882 5.290 19.222 1.00 1.00 H new ATOM 0 HA ALA A 21 -9.311 8.057 18.189 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -9.404 8.449 20.665 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -10.456 7.083 20.224 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -8.860 6.779 20.949 1.00 1.00 H new ATOM 296 N SER A 22 -6.408 6.959 19.024 1.00 1.00 N ATOM 297 CA SER A 22 -4.975 7.368 19.085 1.00 1.00 C ATOM 298 C SER A 22 -4.432 7.644 17.679 1.00 1.00 C ATOM 299 O SER A 22 -3.480 8.378 17.506 1.00 1.00 O ATOM 300 CB SER A 22 -4.250 6.181 19.717 1.00 1.00 C ATOM 301 OG SER A 22 -4.677 6.032 21.063 1.00 1.00 O ATOM 0 H SER A 22 -6.575 5.953 19.051 1.00 1.00 H new ATOM 0 HA SER A 22 -4.836 8.285 19.658 1.00 1.00 H new ATOM 0 HB2 SER A 22 -4.459 5.271 19.154 1.00 1.00 H new ATOM 0 HB3 SER A 22 -3.172 6.338 19.681 1.00 1.00 H new ATOM 0 HG SER A 22 -5.121 5.165 21.171 1.00 1.00 H new ATOM 307 N LYS A 23 -5.026 7.059 16.674 1.00 1.00 N ATOM 308 CA LYS A 23 -4.536 7.291 15.284 1.00 1.00 C ATOM 309 C LYS A 23 -4.879 8.713 14.833 1.00 1.00 C ATOM 310 O LYS A 23 -4.051 9.590 15.024 1.00 1.00 O ATOM 311 CB LYS A 23 -5.274 6.261 14.425 1.00 1.00 C ATOM 312 CG LYS A 23 -4.888 6.448 12.956 1.00 1.00 C ATOM 313 CD LYS A 23 -5.524 5.341 12.113 1.00 1.00 C ATOM 314 CE LYS A 23 -4.900 5.340 10.716 1.00 1.00 C ATOM 315 NZ LYS A 23 -6.045 5.539 9.783 1.00 1.00 N ATOM 316 OXT LYS A 23 -5.961 8.902 14.305 1.00 1.00 O ATOM 0 H LYS A 23 -5.827 6.432 16.754 1.00 1.00 H new ATOM 0 HA LYS A 23 -3.454 7.186 15.205 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -5.022 5.252 14.752 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -6.351 6.376 14.546 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.221 7.424 12.604 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.804 6.423 12.849 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.373 4.373 12.591 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -6.600 5.497 12.042 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.163 6.136 10.612 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.385 4.401 10.514 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.697 5.550 8.803 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -6.727 4.762 9.900 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -6.512 6.444 9.994 1.00 1.00 H new TER 330 LYS A 23