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 Set 1.1: A 8 SER OG : rot 36:sc= 1.03 USER MOD Set 1.2: A 12 SER OG : rot -60:sc= -1.44! USER MOD Single : A 1 ASP N :NH3+ -114:sc=-0.000524 (180deg=-0.0144) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 75:sc= 1.47 USER MOD Single : A 7 MET CE :methyl -143:sc= -5.64! (180deg=-7.5!) 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 15 SER OG : rot 149:sc= -2.04! USER MOD Single : A 16 SER OG : rot 46:sc= 0.79 USER MOD Single : A 18 THR OG1 : rot -150:sc= -0.0117 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 11.033 -0.119 15.238 1.00 1.00 N ATOM 2 CA ASP A 1 9.770 -0.654 15.822 1.00 1.00 C ATOM 3 C ASP A 1 9.599 -2.124 15.461 1.00 1.00 C ATOM 4 O ASP A 1 9.224 -2.464 14.357 1.00 1.00 O ATOM 5 CB ASP A 1 8.662 0.162 15.174 1.00 1.00 C ATOM 6 CG ASP A 1 8.582 1.540 15.831 1.00 1.00 C ATOM 7 OD1 ASP A 1 8.154 1.607 16.972 1.00 1.00 O ATOM 8 OD2 ASP A 1 8.950 2.507 15.184 1.00 1.00 O ATOM 0 H1 ASP A 1 11.692 0.129 16.004 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.467 -0.841 14.628 1.00 1.00 H new ATOM 0 H3 ASP A 1 10.823 0.729 14.674 1.00 1.00 H new ATOM 0 HA ASP A 1 9.763 -0.582 16.910 1.00 1.00 H new ATOM 0 HB2 ASP A 1 8.853 0.269 14.106 1.00 1.00 H new ATOM 0 HB3 ASP A 1 7.709 -0.356 15.277 1.00 1.00 H new ATOM 14 N PHE A 2 9.862 -3.000 16.381 1.00 1.00 N ATOM 15 CA PHE A 2 9.707 -4.440 16.089 1.00 1.00 C ATOM 16 C PHE A 2 8.822 -5.089 17.148 1.00 1.00 C ATOM 17 O PHE A 2 7.765 -5.612 16.852 1.00 1.00 O ATOM 18 CB PHE A 2 11.120 -4.998 16.144 1.00 1.00 C ATOM 19 CG PHE A 2 11.104 -6.413 15.648 1.00 1.00 C ATOM 20 CD1 PHE A 2 10.463 -6.721 14.445 1.00 1.00 C ATOM 21 CD2 PHE A 2 11.729 -7.413 16.391 1.00 1.00 C ATOM 22 CE1 PHE A 2 10.447 -8.043 13.984 1.00 1.00 C ATOM 23 CE2 PHE A 2 11.714 -8.735 15.934 1.00 1.00 C ATOM 24 CZ PHE A 2 11.073 -9.050 14.729 1.00 1.00 C ATOM 0 H PHE A 2 10.178 -2.778 17.325 1.00 1.00 H new ATOM 0 HA PHE A 2 9.235 -4.629 15.125 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.788 -4.392 15.533 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.500 -4.961 17.165 1.00 1.00 H new ATOM 0 HD1 PHE A 2 9.982 -5.942 13.873 1.00 1.00 H new ATOM 0 HD2 PHE A 2 12.224 -7.167 17.319 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.953 -8.286 13.055 1.00 1.00 H new ATOM 0 HE2 PHE A 2 12.196 -9.512 16.509 1.00 1.00 H new ATOM 0 HZ PHE A 2 11.062 -10.070 14.374 1.00 1.00 H new ATOM 34 N LEU A 3 9.233 -5.045 18.383 1.00 1.00 N ATOM 35 CA LEU A 3 8.397 -5.645 19.455 1.00 1.00 C ATOM 36 C LEU A 3 7.021 -4.986 19.435 1.00 1.00 C ATOM 37 O LEU A 3 6.038 -5.548 19.873 1.00 1.00 O ATOM 38 CB LEU A 3 9.132 -5.325 20.753 1.00 1.00 C ATOM 39 CG LEU A 3 9.839 -6.581 21.265 1.00 1.00 C ATOM 40 CD1 LEU A 3 8.797 -7.619 21.684 1.00 1.00 C ATOM 41 CD2 LEU A 3 10.715 -7.162 20.152 1.00 1.00 C ATOM 0 H LEU A 3 10.107 -4.622 18.695 1.00 1.00 H new ATOM 0 HA LEU A 3 8.251 -6.719 19.336 1.00 1.00 H new ATOM 0 HB2 LEU A 3 9.858 -4.530 20.585 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.428 -4.961 21.501 1.00 1.00 H new ATOM 0 HG LEU A 3 10.461 -6.323 22.122 1.00 1.00 H new ATOM 0 HD11 LEU A 3 9.301 -8.514 22.049 1.00 1.00 H new ATOM 0 HD12 LEU A 3 8.171 -7.207 22.475 1.00 1.00 H new ATOM 0 HD13 LEU A 3 8.175 -7.877 20.827 1.00 1.00 H new ATOM 0 HD21 LEU A 3 11.219 -8.057 20.516 1.00 1.00 H new ATOM 0 HD22 LEU A 3 10.092 -7.419 19.295 1.00 1.00 H new ATOM 0 HD23 LEU A 3 11.458 -6.424 19.851 1.00 1.00 H new ATOM 53 N ASN A 4 6.951 -3.792 18.912 1.00 1.00 N ATOM 54 CA ASN A 4 5.653 -3.081 18.837 1.00 1.00 C ATOM 55 C ASN A 4 4.724 -3.818 17.872 1.00 1.00 C ATOM 56 O ASN A 4 3.561 -4.033 18.155 1.00 1.00 O ATOM 57 CB ASN A 4 6.012 -1.701 18.293 1.00 1.00 C ATOM 58 CG ASN A 4 5.755 -0.642 19.364 1.00 1.00 C ATOM 59 OD1 ASN A 4 4.621 -0.302 19.640 1.00 1.00 O ATOM 60 ND2 ASN A 4 6.769 -0.104 19.983 1.00 1.00 N ATOM 0 H ASN A 4 7.746 -3.279 18.532 1.00 1.00 H new ATOM 0 HA ASN A 4 5.138 -3.022 19.796 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.059 -1.680 17.991 1.00 1.00 H new ATOM 0 HB3 ASN A 4 5.419 -1.484 17.404 1.00 1.00 H new ATOM 0 HD21 ASN A 4 6.611 0.604 20.700 1.00 1.00 H new ATOM 0 HD22 ASN A 4 7.720 -0.391 19.750 1.00 1.00 H new ATOM 67 N SER A 5 5.231 -4.218 16.736 1.00 1.00 N ATOM 68 CA SER A 5 4.377 -4.950 15.760 1.00 1.00 C ATOM 69 C SER A 5 3.966 -6.300 16.349 1.00 1.00 C ATOM 70 O SER A 5 2.802 -6.647 16.374 1.00 1.00 O ATOM 71 CB SER A 5 5.254 -5.147 14.522 1.00 1.00 C ATOM 72 OG SER A 5 6.556 -4.630 14.770 1.00 1.00 O ATOM 0 H SER A 5 6.197 -4.069 16.444 1.00 1.00 H new ATOM 0 HA SER A 5 3.462 -4.408 15.519 1.00 1.00 H new ATOM 0 HB2 SER A 5 5.314 -6.206 14.272 1.00 1.00 H new ATOM 0 HB3 SER A 5 4.809 -4.642 13.665 1.00 1.00 H new ATOM 0 HG SER A 5 7.044 -5.242 15.359 1.00 1.00 H new ATOM 78 N ALA A 6 4.909 -7.059 16.835 1.00 1.00 N ATOM 79 CA ALA A 6 4.563 -8.379 17.431 1.00 1.00 C ATOM 80 C ALA A 6 3.495 -8.187 18.507 1.00 1.00 C ATOM 81 O ALA A 6 2.701 -9.066 18.778 1.00 1.00 O ATOM 82 CB ALA A 6 5.864 -8.893 18.047 1.00 1.00 C ATOM 0 H ALA A 6 5.901 -6.823 16.845 1.00 1.00 H new ATOM 0 HA ALA A 6 4.164 -9.080 16.698 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.689 -9.865 18.508 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.621 -8.991 17.269 1.00 1.00 H new ATOM 0 HB3 ALA A 6 6.211 -8.190 18.804 1.00 1.00 H new ATOM 88 N MET A 7 3.470 -7.035 19.118 1.00 1.00 N ATOM 89 CA MET A 7 2.455 -6.769 20.172 1.00 1.00 C ATOM 90 C MET A 7 1.197 -6.174 19.541 1.00 1.00 C ATOM 91 O MET A 7 0.089 -6.575 19.840 1.00 1.00 O ATOM 92 CB MET A 7 3.115 -5.760 21.111 1.00 1.00 C ATOM 93 CG MET A 7 3.457 -6.438 22.437 1.00 1.00 C ATOM 94 SD MET A 7 1.959 -7.163 23.148 1.00 1.00 S ATOM 95 CE MET A 7 0.892 -5.716 22.948 1.00 1.00 C ATOM 0 H MET A 7 4.112 -6.265 18.931 1.00 1.00 H new ATOM 0 HA MET A 7 2.153 -7.674 20.699 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.019 -5.359 20.653 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.445 -4.918 21.284 1.00 1.00 H new ATOM 0 HG2 MET A 7 4.209 -7.212 22.279 1.00 1.00 H new ATOM 0 HG3 MET A 7 3.886 -5.713 23.128 1.00 1.00 H new ATOM 0 HE1 MET A 7 0.222 -5.637 23.804 1.00 1.00 H new ATOM 0 HE2 MET A 7 1.506 -4.818 22.884 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.305 -5.820 22.036 1.00 1.00 H new ATOM 105 N SER A 8 1.359 -5.221 18.662 1.00 1.00 N ATOM 106 CA SER A 8 0.170 -4.607 18.008 1.00 1.00 C ATOM 107 C SER A 8 -0.754 -5.705 17.475 1.00 1.00 C ATOM 108 O SER A 8 -1.960 -5.618 17.578 1.00 1.00 O ATOM 109 CB SER A 8 0.733 -3.772 16.859 1.00 1.00 C ATOM 110 OG SER A 8 -0.326 -3.053 16.239 1.00 1.00 O ATOM 0 H SER A 8 2.260 -4.843 18.370 1.00 1.00 H new ATOM 0 HA SER A 8 -0.417 -3.999 18.697 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.488 -3.080 17.233 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.225 -4.418 16.131 1.00 1.00 H new ATOM 0 HG SER A 8 -0.978 -2.780 16.918 1.00 1.00 H new ATOM 116 N SER A 9 -0.195 -6.742 16.914 1.00 1.00 N ATOM 117 CA SER A 9 -1.045 -7.845 16.382 1.00 1.00 C ATOM 118 C SER A 9 -1.870 -8.460 17.515 1.00 1.00 C ATOM 119 O SER A 9 -2.846 -9.146 17.284 1.00 1.00 O ATOM 120 CB SER A 9 -0.062 -8.868 15.816 1.00 1.00 C ATOM 121 OG SER A 9 -0.161 -8.880 14.398 1.00 1.00 O ATOM 0 H SER A 9 0.810 -6.873 16.801 1.00 1.00 H new ATOM 0 HA SER A 9 -1.748 -7.499 15.625 1.00 1.00 H new ATOM 0 HB2 SER A 9 0.955 -8.619 16.119 1.00 1.00 H new ATOM 0 HB3 SER A 9 -0.280 -9.858 16.216 1.00 1.00 H new ATOM 0 HG SER A 9 0.470 -9.534 14.032 1.00 1.00 H new ATOM 127 N LEU A 10 -1.483 -8.221 18.740 1.00 1.00 N ATOM 128 CA LEU A 10 -2.242 -8.790 19.887 1.00 1.00 C ATOM 129 C LEU A 10 -3.081 -7.702 20.560 1.00 1.00 C ATOM 130 O LEU A 10 -4.271 -7.853 20.754 1.00 1.00 O ATOM 131 CB LEU A 10 -1.172 -9.315 20.845 1.00 1.00 C ATOM 132 CG LEU A 10 -0.908 -10.791 20.558 1.00 1.00 C ATOM 133 CD1 LEU A 10 0.078 -11.341 21.589 1.00 1.00 C ATOM 134 CD2 LEU A 10 -2.223 -11.570 20.642 1.00 1.00 C ATOM 0 H LEU A 10 -0.673 -7.656 18.994 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.933 -9.574 19.578 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -0.252 -8.741 20.729 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.499 -9.188 21.877 1.00 1.00 H new ATOM 0 HG LEU A 10 -0.486 -10.898 19.559 1.00 1.00 H new ATOM 0 HD11 LEU A 10 0.267 -12.395 21.385 1.00 1.00 H new ATOM 0 HD12 LEU A 10 1.014 -10.786 21.529 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -0.344 -11.235 22.589 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -2.035 -12.624 20.437 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -2.645 -11.464 21.641 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -2.926 -11.177 19.907 1.00 1.00 H new ATOM 146 N TYR A 11 -2.471 -6.605 20.917 1.00 1.00 N ATOM 147 CA TYR A 11 -3.236 -5.509 21.578 1.00 1.00 C ATOM 148 C TYR A 11 -4.098 -4.776 20.549 1.00 1.00 C ATOM 149 O TYR A 11 -5.254 -4.487 20.783 1.00 1.00 O ATOM 150 CB TYR A 11 -2.172 -4.574 22.152 1.00 1.00 C ATOM 151 CG TYR A 11 -2.205 -4.640 23.659 1.00 1.00 C ATOM 152 CD1 TYR A 11 -2.500 -5.848 24.301 1.00 1.00 C ATOM 153 CD2 TYR A 11 -1.938 -3.492 24.415 1.00 1.00 C ATOM 154 CE1 TYR A 11 -2.528 -5.910 25.697 1.00 1.00 C ATOM 155 CE2 TYR A 11 -1.966 -3.554 25.813 1.00 1.00 C ATOM 156 CZ TYR A 11 -2.261 -4.762 26.454 1.00 1.00 C ATOM 157 OH TYR A 11 -2.290 -4.824 27.833 1.00 1.00 O ATOM 0 H TYR A 11 -1.477 -6.420 20.780 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.909 -5.880 22.350 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.186 -4.860 21.786 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.352 -3.552 21.818 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.706 -6.733 23.717 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -1.711 -2.560 23.920 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -2.755 -6.843 26.192 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -1.760 -2.669 26.397 1.00 1.00 H new ATOM 0 HH TYR A 11 -2.081 -3.941 28.205 1.00 1.00 H new ATOM 167 N SER A 12 -3.541 -4.478 19.411 1.00 1.00 N ATOM 168 CA SER A 12 -4.325 -3.768 18.360 1.00 1.00 C ATOM 169 C SER A 12 -5.346 -4.723 17.735 1.00 1.00 C ATOM 170 O SER A 12 -6.142 -4.340 16.902 1.00 1.00 O ATOM 171 CB SER A 12 -3.292 -3.328 17.323 1.00 1.00 C ATOM 172 OG SER A 12 -2.083 -2.982 17.985 1.00 1.00 O ATOM 0 H SER A 12 -2.576 -4.695 19.161 1.00 1.00 H new ATOM 0 HA SER A 12 -4.883 -2.921 18.758 1.00 1.00 H new ATOM 0 HB2 SER A 12 -3.112 -4.131 16.608 1.00 1.00 H new ATOM 0 HB3 SER A 12 -3.668 -2.475 16.757 1.00 1.00 H new ATOM 0 HG SER A 12 -2.252 -2.247 18.611 1.00 1.00 H new ATOM 178 N GLY A 13 -5.329 -5.965 18.133 1.00 1.00 N ATOM 179 CA GLY A 13 -6.298 -6.942 17.564 1.00 1.00 C ATOM 180 C GLY A 13 -7.626 -6.840 18.313 1.00 1.00 C ATOM 181 O GLY A 13 -8.687 -6.853 17.720 1.00 1.00 O ATOM 0 H GLY A 13 -4.686 -6.345 18.828 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.451 -6.743 16.503 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.900 -7.954 17.644 1.00 1.00 H new ATOM 185 N TRP A 14 -7.581 -6.742 19.614 1.00 1.00 N ATOM 186 CA TRP A 14 -8.847 -6.644 20.395 1.00 1.00 C ATOM 187 C TRP A 14 -9.361 -5.203 20.408 1.00 1.00 C ATOM 188 O TRP A 14 -10.547 -4.959 20.503 1.00 1.00 O ATOM 189 CB TRP A 14 -8.484 -7.109 21.808 1.00 1.00 C ATOM 190 CG TRP A 14 -7.777 -6.017 22.548 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.437 -5.930 22.709 1.00 1.00 C ATOM 192 CD2 TRP A 14 -8.346 -4.866 23.239 1.00 1.00 C ATOM 193 NE1 TRP A 14 -6.147 -4.801 23.454 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.291 -4.112 23.804 1.00 1.00 C ATOM 195 CE3 TRP A 14 -9.663 -4.406 23.427 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -7.533 -2.947 24.534 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -9.911 -3.233 24.160 1.00 1.00 C ATOM 198 CH2 TRP A 14 -8.848 -2.506 24.713 1.00 1.00 C ATOM 0 H TRP A 14 -6.725 -6.726 20.168 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.643 -7.251 19.963 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -9.387 -7.397 22.347 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -7.848 -7.993 21.755 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.711 -6.628 22.319 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.203 -4.513 23.713 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.489 -4.959 23.005 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -6.710 -2.390 24.958 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -10.926 -2.890 24.298 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -9.044 -1.606 25.277 1.00 1.00 H new ATOM 209 N SER A 15 -8.480 -4.246 20.320 1.00 1.00 N ATOM 210 CA SER A 15 -8.925 -2.829 20.332 1.00 1.00 C ATOM 211 C SER A 15 -8.561 -2.138 19.019 1.00 1.00 C ATOM 212 O SER A 15 -9.220 -1.210 18.593 1.00 1.00 O ATOM 213 CB SER A 15 -8.173 -2.186 21.495 1.00 1.00 C ATOM 214 OG SER A 15 -7.939 -0.816 21.202 1.00 1.00 O ATOM 0 H SER A 15 -7.473 -4.386 20.240 1.00 1.00 H new ATOM 0 HA SER A 15 -10.006 -2.744 20.443 1.00 1.00 H new ATOM 0 HB2 SER A 15 -8.752 -2.280 22.414 1.00 1.00 H new ATOM 0 HB3 SER A 15 -7.227 -2.701 21.661 1.00 1.00 H new ATOM 0 HG SER A 15 -7.933 -0.300 22.035 1.00 1.00 H new ATOM 220 N SER A 16 -7.513 -2.570 18.374 1.00 1.00 N ATOM 221 CA SER A 16 -7.117 -1.914 17.098 1.00 1.00 C ATOM 222 C SER A 16 -7.127 -0.398 17.290 1.00 1.00 C ATOM 223 O SER A 16 -7.291 0.361 16.354 1.00 1.00 O ATOM 224 CB SER A 16 -8.184 -2.337 16.089 1.00 1.00 C ATOM 225 OG SER A 16 -7.558 -2.974 14.982 1.00 1.00 O ATOM 0 H SER A 16 -6.918 -3.343 18.673 1.00 1.00 H new ATOM 0 HA SER A 16 -6.118 -2.197 16.766 1.00 1.00 H new ATOM 0 HB2 SER A 16 -8.896 -3.015 16.559 1.00 1.00 H new ATOM 0 HB3 SER A 16 -8.747 -1.467 15.752 1.00 1.00 H new ATOM 0 HG SER A 16 -6.896 -3.620 15.307 1.00 1.00 H new ATOM 231 N PHE A 17 -6.957 0.044 18.506 1.00 1.00 N ATOM 232 CA PHE A 17 -6.961 1.504 18.785 1.00 1.00 C ATOM 233 C PHE A 17 -5.699 1.897 19.556 1.00 1.00 C ATOM 234 O PHE A 17 -5.057 2.885 19.260 1.00 1.00 O ATOM 235 CB PHE A 17 -8.206 1.730 19.640 1.00 1.00 C ATOM 236 CG PHE A 17 -8.401 3.210 19.868 1.00 1.00 C ATOM 237 CD1 PHE A 17 -8.901 4.016 18.838 1.00 1.00 C ATOM 238 CD2 PHE A 17 -8.083 3.776 21.109 1.00 1.00 C ATOM 239 CE1 PHE A 17 -9.082 5.389 19.049 1.00 1.00 C ATOM 240 CE2 PHE A 17 -8.264 5.148 21.320 1.00 1.00 C ATOM 241 CZ PHE A 17 -8.763 5.954 20.290 1.00 1.00 C ATOM 0 H PHE A 17 -6.815 -0.550 19.323 1.00 1.00 H new ATOM 0 HA PHE A 17 -6.974 2.104 17.875 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -9.081 1.310 19.145 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -8.102 1.215 20.595 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -9.147 3.579 17.881 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -7.698 3.154 21.903 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -9.467 6.011 18.255 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -8.019 5.584 22.277 1.00 1.00 H new ATOM 0 HZ PHE A 17 -8.902 7.013 20.453 1.00 1.00 H new ATOM 251 N THR A 18 -5.339 1.127 20.545 1.00 1.00 N ATOM 252 CA THR A 18 -4.120 1.447 21.342 1.00 1.00 C ATOM 253 C THR A 18 -2.980 1.890 20.418 1.00 1.00 C ATOM 254 O THR A 18 -2.142 2.686 20.791 1.00 1.00 O ATOM 255 CB THR A 18 -3.756 0.141 22.050 1.00 1.00 C ATOM 256 OG1 THR A 18 -3.328 -0.812 21.087 1.00 1.00 O ATOM 257 CG2 THR A 18 -4.979 -0.397 22.795 1.00 1.00 C ATOM 0 H THR A 18 -5.838 0.287 20.837 1.00 1.00 H new ATOM 0 HA THR A 18 -4.291 2.261 22.046 1.00 1.00 H new ATOM 0 HB THR A 18 -2.953 0.325 22.763 1.00 1.00 H new ATOM 0 HG1 THR A 18 -3.546 -1.715 21.401 1.00 1.00 H new ATOM 0 HG21 THR A 18 -4.718 -1.328 23.299 1.00 1.00 H new ATOM 0 HG22 THR A 18 -5.307 0.335 23.533 1.00 1.00 H new ATOM 0 HG23 THR A 18 -5.785 -0.583 22.085 1.00 1.00 H new ATOM 265 N THR A 19 -2.942 1.375 19.220 1.00 1.00 N ATOM 266 CA THR A 19 -1.854 1.761 18.276 1.00 1.00 C ATOM 267 C THR A 19 -2.116 3.156 17.703 1.00 1.00 C ATOM 268 O THR A 19 -1.201 3.879 17.360 1.00 1.00 O ATOM 269 CB THR A 19 -1.904 0.708 17.167 1.00 1.00 C ATOM 270 OG1 THR A 19 -0.795 0.887 16.297 1.00 1.00 O ATOM 271 CG2 THR A 19 -3.204 0.857 16.377 1.00 1.00 C ATOM 0 H THR A 19 -3.617 0.704 18.853 1.00 1.00 H new ATOM 0 HA THR A 19 -0.879 1.798 18.763 1.00 1.00 H new ATOM 0 HB THR A 19 -1.863 -0.288 17.609 1.00 1.00 H new ATOM 0 HG1 THR A 19 -0.824 0.212 15.587 1.00 1.00 H new ATOM 0 HG21 THR A 19 -3.238 0.106 15.587 1.00 1.00 H new ATOM 0 HG22 THR A 19 -4.054 0.719 17.046 1.00 1.00 H new ATOM 0 HG23 THR A 19 -3.248 1.852 15.934 1.00 1.00 H new ATOM 279 N GLY A 20 -3.357 3.538 17.596 1.00 1.00 N ATOM 280 CA GLY A 20 -3.679 4.884 17.045 1.00 1.00 C ATOM 281 C GLY A 20 -2.961 5.960 17.862 1.00 1.00 C ATOM 282 O GLY A 20 -2.517 6.959 17.334 1.00 1.00 O ATOM 0 H GLY A 20 -4.164 2.976 17.867 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -3.374 4.943 16.000 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -4.756 5.051 17.072 1.00 1.00 H new ATOM 286 N ALA A 21 -2.849 5.765 19.147 1.00 1.00 N ATOM 287 CA ALA A 21 -2.164 6.780 19.998 1.00 1.00 C ATOM 288 C ALA A 21 -0.646 6.687 19.823 1.00 1.00 C ATOM 289 O ALA A 21 0.017 7.668 19.550 1.00 1.00 O ATOM 290 CB ALA A 21 -2.562 6.427 21.431 1.00 1.00 C ATOM 0 H ALA A 21 -3.202 4.948 19.645 1.00 1.00 H new ATOM 0 HA ALA A 21 -2.449 7.798 19.734 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -2.097 7.130 22.122 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -3.646 6.483 21.532 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -2.228 5.416 21.663 1.00 1.00 H new ATOM 296 N SER A 22 -0.088 5.518 19.981 1.00 1.00 N ATOM 297 CA SER A 22 1.387 5.371 19.824 1.00 1.00 C ATOM 298 C SER A 22 1.811 5.761 18.407 1.00 1.00 C ATOM 299 O SER A 22 2.863 6.332 18.197 1.00 1.00 O ATOM 300 CB SER A 22 1.671 3.892 20.082 1.00 1.00 C ATOM 301 OG SER A 22 1.828 3.682 21.480 1.00 1.00 O ATOM 0 H SER A 22 -0.589 4.660 20.212 1.00 1.00 H new ATOM 0 HA SER A 22 1.939 6.015 20.508 1.00 1.00 H new ATOM 0 HB2 SER A 22 0.853 3.281 19.700 1.00 1.00 H new ATOM 0 HB3 SER A 22 2.573 3.585 19.553 1.00 1.00 H new ATOM 0 HG SER A 22 2.009 2.734 21.650 1.00 1.00 H new ATOM 307 N LYS A 23 1.000 5.458 17.433 1.00 1.00 N ATOM 308 CA LYS A 23 1.355 5.810 16.031 1.00 1.00 C ATOM 309 C LYS A 23 0.723 7.150 15.644 1.00 1.00 C ATOM 310 O LYS A 23 -0.494 7.227 15.632 1.00 1.00 O ATOM 311 CB LYS A 23 0.779 4.679 15.179 1.00 1.00 C ATOM 312 CG LYS A 23 1.856 4.164 14.221 1.00 1.00 C ATOM 313 CD LYS A 23 1.533 4.620 12.797 1.00 1.00 C ATOM 314 CE LYS A 23 2.030 3.572 11.799 1.00 1.00 C ATOM 315 NZ LYS A 23 0.895 3.369 10.857 1.00 1.00 N ATOM 316 OXT LYS A 23 1.468 8.075 15.365 1.00 1.00 O ATOM 0 H LYS A 23 0.106 4.981 17.548 1.00 1.00 H new ATOM 0 HA LYS A 23 2.431 5.916 15.893 1.00 1.00 H new ATOM 0 HB2 LYS A 23 0.429 3.869 15.819 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -0.083 5.036 14.616 1.00 1.00 H new ATOM 0 HG2 LYS A 23 2.834 4.539 14.521 1.00 1.00 H new ATOM 0 HG3 LYS A 23 1.905 3.076 14.263 1.00 1.00 H new ATOM 0 HD2 LYS A 23 0.458 4.763 12.685 1.00 1.00 H new ATOM 0 HD3 LYS A 23 2.005 5.582 12.596 1.00 1.00 H new ATOM 0 HE2 LYS A 23 2.921 3.917 11.275 1.00 1.00 H new ATOM 0 HE3 LYS A 23 2.296 2.643 12.302 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 1.160 2.662 10.141 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 0.063 3.034 11.383 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 0.668 4.269 10.388 1.00 1.00 H new