USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 322 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 ALA N :NH3+ -114:sc= 0.124 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.483) USER MOD Single : A 6 LYS NZ :NH3+ -110:sc= 0.0712 (180deg=-0.204) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 173:sc= 1.65 USER MOD Single : A 12 TYR OH : rot 165:sc= 1.18 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -68:sc= -1.87 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.080 -8.771 -3.612 1.00 0.00 N ATOM 2 CA ALA A 1 3.808 -7.474 -3.504 1.00 0.00 C ATOM 3 C ALA A 1 3.127 -6.569 -2.475 1.00 0.00 C ATOM 4 O ALA A 1 2.088 -6.902 -1.934 1.00 0.00 O ATOM 5 CB ALA A 1 3.727 -6.855 -4.899 1.00 0.00 C ATOM 0 H1 ALA A 1 3.689 -9.541 -3.267 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.213 -8.732 -3.038 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.829 -8.947 -4.606 1.00 0.00 H new ATOM 0 HA ALA A 1 4.839 -7.606 -3.177 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.242 -5.894 -4.901 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.199 -7.521 -5.621 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.682 -6.707 -5.171 1.00 0.00 H new ATOM 13 N LYS A 2 3.708 -5.429 -2.201 1.00 0.00 N ATOM 14 CA LYS A 2 3.103 -4.495 -1.205 1.00 0.00 C ATOM 15 C LYS A 2 2.751 -3.162 -1.875 1.00 0.00 C ATOM 16 O LYS A 2 2.971 -2.976 -3.057 1.00 0.00 O ATOM 17 CB LYS A 2 4.184 -4.292 -0.146 1.00 0.00 C ATOM 18 CG LYS A 2 4.333 -5.568 0.686 1.00 0.00 C ATOM 19 CD LYS A 2 5.464 -6.425 0.112 1.00 0.00 C ATOM 20 CE LYS A 2 5.213 -7.896 0.448 1.00 0.00 C ATOM 21 NZ LYS A 2 5.889 -8.659 -0.637 1.00 0.00 N ATOM 0 H LYS A 2 4.577 -5.104 -2.625 1.00 0.00 H new ATOM 0 HA LYS A 2 2.181 -4.889 -0.777 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.132 -4.044 -0.623 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.922 -3.453 0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.546 -5.314 1.724 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.399 -6.129 0.680 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.522 -6.293 -0.968 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.421 -6.105 0.524 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.622 -8.153 1.425 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.146 -8.117 0.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.212 -9.576 -0.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.221 -8.817 -1.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.707 -8.118 -0.984 1.00 0.00 H new ATOM 35 N TRP A 3 2.206 -2.239 -1.125 1.00 0.00 N ATOM 36 CA TRP A 3 1.836 -0.911 -1.707 1.00 0.00 C ATOM 37 C TRP A 3 2.200 0.195 -0.718 1.00 0.00 C ATOM 38 O TRP A 3 1.559 0.348 0.304 1.00 0.00 O ATOM 39 CB TRP A 3 0.318 -0.959 -1.899 1.00 0.00 C ATOM 40 CG TRP A 3 -0.016 -1.622 -3.196 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.138 -2.937 -3.478 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.577 -1.013 -4.385 1.00 0.00 C ATOM 43 NE1 TRP A 3 -0.280 -3.165 -4.778 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.731 -2.005 -5.378 1.00 0.00 C ATOM 45 CE3 TRP A 3 -0.956 0.299 -4.688 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -1.246 -1.700 -6.639 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -1.478 0.616 -5.953 1.00 0.00 C ATOM 48 CH2 TRP A 3 -1.621 -0.383 -6.928 1.00 0.00 C ATOM 0 H TRP A 3 2.000 -2.347 -0.132 1.00 0.00 H new ATOM 0 HA TRP A 3 2.356 -0.711 -2.644 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.143 -1.503 -1.075 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.090 0.051 -1.883 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.523 -3.685 -2.801 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.258 -4.076 -5.236 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.846 1.074 -3.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.354 -2.473 -7.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.770 1.632 -6.176 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.020 -0.136 -7.901 1.00 0.00 H new ATOM 59 N VAL A 4 3.225 0.957 -1.004 1.00 0.00 N ATOM 60 CA VAL A 4 3.625 2.041 -0.060 1.00 0.00 C ATOM 61 C VAL A 4 2.881 3.340 -0.372 1.00 0.00 C ATOM 62 O VAL A 4 2.623 3.671 -1.513 1.00 0.00 O ATOM 63 CB VAL A 4 5.142 2.207 -0.238 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.467 2.602 -1.682 1.00 0.00 C ATOM 65 CG2 VAL A 4 5.659 3.289 0.723 1.00 0.00 C ATOM 0 H VAL A 4 3.798 0.876 -1.844 1.00 0.00 H new ATOM 0 HA VAL A 4 3.373 1.791 0.971 1.00 0.00 H new ATOM 0 HB VAL A 4 5.630 1.258 -0.014 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.545 2.716 -1.794 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.112 1.826 -2.360 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.975 3.545 -1.921 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.735 3.405 0.595 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.164 4.235 0.506 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.445 2.995 1.751 1.00 0.00 H new ATOM 75 N LEU A 5 2.537 4.072 0.653 1.00 0.00 N ATOM 76 CA LEU A 5 1.814 5.358 0.462 1.00 0.00 C ATOM 77 C LEU A 5 2.825 6.509 0.461 1.00 0.00 C ATOM 78 O LEU A 5 3.453 6.795 1.463 1.00 0.00 O ATOM 79 CB LEU A 5 0.870 5.453 1.667 1.00 0.00 C ATOM 80 CG LEU A 5 -0.543 5.816 1.205 1.00 0.00 C ATOM 81 CD1 LEU A 5 -1.473 5.869 2.419 1.00 0.00 C ATOM 82 CD2 LEU A 5 -0.530 7.185 0.518 1.00 0.00 C ATOM 0 H LEU A 5 2.729 3.829 1.625 1.00 0.00 H new ATOM 0 HA LEU A 5 1.267 5.411 -0.479 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.853 4.503 2.200 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.236 6.205 2.366 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.896 5.063 0.500 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.481 6.127 2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.488 4.895 2.909 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.114 6.622 3.120 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.539 7.438 0.191 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.176 7.941 1.219 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.134 7.152 -0.346 1.00 0.00 H new ATOM 94 N LYS A 6 2.998 7.160 -0.662 1.00 0.00 N ATOM 95 CA LYS A 6 3.984 8.289 -0.746 1.00 0.00 C ATOM 96 C LYS A 6 3.710 9.352 0.326 1.00 0.00 C ATOM 97 O LYS A 6 4.585 10.124 0.676 1.00 0.00 O ATOM 98 CB LYS A 6 3.792 8.883 -2.144 1.00 0.00 C ATOM 99 CG LYS A 6 4.233 7.865 -3.197 1.00 0.00 C ATOM 100 CD LYS A 6 5.761 7.844 -3.278 1.00 0.00 C ATOM 101 CE LYS A 6 6.242 9.005 -4.150 1.00 0.00 C ATOM 102 NZ LYS A 6 6.065 8.534 -5.552 1.00 0.00 N ATOM 0 H LYS A 6 2.499 6.960 -1.529 1.00 0.00 H new ATOM 0 HA LYS A 6 5.003 7.940 -0.578 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.746 9.150 -2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.373 9.800 -2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.858 6.874 -2.940 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.810 8.124 -4.168 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.190 7.924 -2.279 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.101 6.896 -3.696 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.661 9.908 -3.961 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.284 9.248 -3.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.997 8.369 -5.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.521 7.648 -5.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.553 9.256 -6.099 1.00 0.00 H new ATOM 116 N ILE A 7 2.509 9.403 0.846 1.00 0.00 N ATOM 117 CA ILE A 7 2.184 10.423 1.893 1.00 0.00 C ATOM 118 C ILE A 7 3.091 10.240 3.119 1.00 0.00 C ATOM 119 O ILE A 7 3.858 11.119 3.464 1.00 0.00 O ATOM 120 CB ILE A 7 0.711 10.180 2.252 1.00 0.00 C ATOM 121 CG1 ILE A 7 -0.162 10.420 1.015 1.00 0.00 C ATOM 122 CG2 ILE A 7 0.278 11.143 3.363 1.00 0.00 C ATOM 123 CD1 ILE A 7 -1.603 10.010 1.320 1.00 0.00 C ATOM 0 H ILE A 7 1.740 8.784 0.592 1.00 0.00 H new ATOM 0 HA ILE A 7 2.345 11.441 1.539 1.00 0.00 H new ATOM 0 HB ILE A 7 0.594 9.152 2.596 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.125 11.471 0.729 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.220 9.846 0.171 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.768 10.964 3.612 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.894 10.980 4.247 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.399 12.171 3.021 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.224 10.181 0.440 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.632 8.953 1.585 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.982 10.603 2.152 1.00 0.00 H new ATOM 135 N THR A 8 2.998 9.114 3.786 1.00 0.00 N ATOM 136 CA THR A 8 3.849 8.891 4.999 1.00 0.00 C ATOM 137 C THR A 8 4.725 7.638 4.851 1.00 0.00 C ATOM 138 O THR A 8 5.737 7.507 5.511 1.00 0.00 O ATOM 139 CB THR A 8 2.858 8.723 6.157 1.00 0.00 C ATOM 140 OG1 THR A 8 3.576 8.489 7.360 1.00 0.00 O ATOM 141 CG2 THR A 8 1.922 7.542 5.884 1.00 0.00 C ATOM 0 H THR A 8 2.374 8.344 3.545 1.00 0.00 H new ATOM 0 HA THR A 8 4.537 9.721 5.160 1.00 0.00 H new ATOM 0 HB THR A 8 2.264 9.632 6.252 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.945 8.383 8.102 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.223 7.433 6.713 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.367 7.723 4.963 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.509 6.629 5.781 1.00 0.00 H new ATOM 149 N GLY A 9 4.344 6.717 3.999 1.00 0.00 N ATOM 150 CA GLY A 9 5.157 5.476 3.820 1.00 0.00 C ATOM 151 C GLY A 9 4.376 4.258 4.334 1.00 0.00 C ATOM 152 O GLY A 9 4.945 3.210 4.578 1.00 0.00 O ATOM 0 H GLY A 9 3.506 6.772 3.421 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.404 5.342 2.767 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.100 5.568 4.359 1.00 0.00 H new ATOM 156 N TYR A 10 3.079 4.382 4.488 1.00 0.00 N ATOM 157 CA TYR A 10 2.260 3.226 4.971 1.00 0.00 C ATOM 158 C TYR A 10 2.293 2.117 3.903 1.00 0.00 C ATOM 159 O TYR A 10 2.256 2.393 2.720 1.00 0.00 O ATOM 160 CB TYR A 10 0.848 3.823 5.182 1.00 0.00 C ATOM 161 CG TYR A 10 -0.228 2.764 5.086 1.00 0.00 C ATOM 162 CD1 TYR A 10 -0.599 2.027 6.216 1.00 0.00 C ATOM 163 CD2 TYR A 10 -0.851 2.526 3.858 1.00 0.00 C ATOM 164 CE1 TYR A 10 -1.596 1.049 6.115 1.00 0.00 C ATOM 165 CE2 TYR A 10 -1.845 1.553 3.756 1.00 0.00 C ATOM 166 CZ TYR A 10 -2.219 0.813 4.884 1.00 0.00 C ATOM 167 OH TYR A 10 -3.203 -0.151 4.781 1.00 0.00 O ATOM 0 H TYR A 10 2.552 5.235 4.300 1.00 0.00 H new ATOM 0 HA TYR A 10 2.620 2.768 5.892 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.799 4.304 6.159 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.665 4.596 4.436 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.117 2.212 7.165 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.563 3.096 2.987 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.884 0.478 6.985 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.326 1.370 2.807 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.610 -0.109 3.890 1.00 0.00 H new ATOM 177 N ILE A 11 2.382 0.875 4.315 1.00 0.00 N ATOM 178 CA ILE A 11 2.443 -0.244 3.318 1.00 0.00 C ATOM 179 C ILE A 11 1.253 -1.197 3.472 1.00 0.00 C ATOM 180 O ILE A 11 0.760 -1.424 4.560 1.00 0.00 O ATOM 181 CB ILE A 11 3.734 -1.014 3.636 1.00 0.00 C ATOM 182 CG1 ILE A 11 4.941 -0.060 3.698 1.00 0.00 C ATOM 183 CG2 ILE A 11 3.971 -2.082 2.564 1.00 0.00 C ATOM 184 CD1 ILE A 11 5.130 0.652 2.356 1.00 0.00 C ATOM 0 H ILE A 11 2.415 0.587 5.293 1.00 0.00 H new ATOM 0 HA ILE A 11 2.419 0.150 2.302 1.00 0.00 H new ATOM 0 HB ILE A 11 3.623 -1.490 4.610 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.791 0.675 4.489 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.842 -0.619 3.950 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.887 -2.628 2.790 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.130 -2.775 2.549 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.065 -1.604 1.589 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.987 1.322 2.417 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.302 -0.087 1.573 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.235 1.228 2.121 1.00 0.00 H new ATOM 196 N TYR A 12 0.829 -1.792 2.386 1.00 0.00 N ATOM 197 CA TYR A 12 -0.287 -2.781 2.446 1.00 0.00 C ATOM 198 C TYR A 12 0.249 -4.126 1.948 1.00 0.00 C ATOM 199 O TYR A 12 0.580 -4.277 0.786 1.00 0.00 O ATOM 200 CB TYR A 12 -1.397 -2.230 1.522 1.00 0.00 C ATOM 201 CG TYR A 12 -2.390 -3.324 1.151 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.283 -3.821 2.110 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.407 -3.841 -0.153 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.190 -4.833 1.763 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.315 -4.852 -0.495 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.205 -5.346 0.464 1.00 0.00 C ATOM 207 OH TYR A 12 -5.100 -6.340 0.129 1.00 0.00 O ATOM 0 H TYR A 12 1.212 -1.633 1.454 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.683 -2.928 3.451 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.919 -1.414 2.021 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.951 -1.817 0.617 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.273 -3.425 3.115 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.720 -3.460 -0.894 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.878 -5.216 2.502 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.328 -5.250 -1.499 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.152 -6.418 -0.846 1.00 0.00 H new ATOM 217 N ASP A 13 0.340 -5.097 2.815 1.00 0.00 N ATOM 218 CA ASP A 13 0.856 -6.427 2.389 1.00 0.00 C ATOM 219 C ASP A 13 -0.258 -7.198 1.679 1.00 0.00 C ATOM 220 O ASP A 13 -0.942 -8.016 2.264 1.00 0.00 O ATOM 221 CB ASP A 13 1.297 -7.129 3.681 1.00 0.00 C ATOM 222 CG ASP A 13 0.116 -7.252 4.649 1.00 0.00 C ATOM 223 OD1 ASP A 13 -0.407 -6.224 5.048 1.00 0.00 O ATOM 224 OD2 ASP A 13 -0.245 -8.372 4.974 1.00 0.00 O ATOM 0 H ASP A 13 0.079 -5.026 3.799 1.00 0.00 H new ATOM 0 HA ASP A 13 1.688 -6.355 1.688 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.690 -8.119 3.449 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.104 -6.567 4.151 1.00 0.00 H new ATOM 229 N GLU A 14 -0.444 -6.927 0.410 1.00 0.00 N ATOM 230 CA GLU A 14 -1.516 -7.624 -0.364 1.00 0.00 C ATOM 231 C GLU A 14 -1.314 -9.142 -0.327 1.00 0.00 C ATOM 232 O GLU A 14 -2.235 -9.890 -0.577 1.00 0.00 O ATOM 233 CB GLU A 14 -1.405 -7.092 -1.799 1.00 0.00 C ATOM 234 CG GLU A 14 -2.558 -7.639 -2.647 1.00 0.00 C ATOM 235 CD GLU A 14 -2.004 -8.357 -3.882 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.199 -7.760 -4.579 1.00 0.00 O ATOM 237 OE2 GLU A 14 -2.393 -9.490 -4.110 1.00 0.00 O ATOM 0 H GLU A 14 0.103 -6.251 -0.124 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.503 -7.433 0.057 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.430 -6.002 -1.795 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.450 -7.388 -2.233 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.161 -8.328 -2.055 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.214 -6.824 -2.953 1.00 0.00 H new ATOM 244 N ASP A 15 -0.129 -9.609 0.003 1.00 0.00 N ATOM 245 CA ASP A 15 0.093 -11.086 0.080 1.00 0.00 C ATOM 246 C ASP A 15 -0.801 -11.660 1.183 1.00 0.00 C ATOM 247 O ASP A 15 -1.268 -12.779 1.106 1.00 0.00 O ATOM 248 CB ASP A 15 1.572 -11.263 0.432 1.00 0.00 C ATOM 249 CG ASP A 15 2.001 -12.699 0.126 1.00 0.00 C ATOM 250 OD1 ASP A 15 1.435 -13.604 0.717 1.00 0.00 O ATOM 251 OD2 ASP A 15 2.887 -12.869 -0.695 1.00 0.00 O ATOM 0 H ASP A 15 0.685 -9.034 0.220 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.149 -11.600 -0.850 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.179 -10.561 -0.140 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.735 -11.040 1.486 1.00 0.00 H new ATOM 256 N ALA A 16 -1.052 -10.874 2.201 1.00 0.00 N ATOM 257 CA ALA A 16 -1.929 -11.324 3.317 1.00 0.00 C ATOM 258 C ALA A 16 -3.218 -10.503 3.296 1.00 0.00 C ATOM 259 O ALA A 16 -4.309 -11.031 3.407 1.00 0.00 O ATOM 260 CB ALA A 16 -1.134 -11.030 4.593 1.00 0.00 C ATOM 0 H ALA A 16 -0.680 -9.930 2.304 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.199 -12.378 3.246 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.716 -11.335 5.463 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.195 -11.583 4.572 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.924 -9.962 4.653 1.00 0.00 H new ATOM 266 N GLY A 17 -3.088 -9.208 3.153 1.00 0.00 N ATOM 267 CA GLY A 17 -4.287 -8.327 3.120 1.00 0.00 C ATOM 268 C GLY A 17 -4.115 -7.184 4.119 1.00 0.00 C ATOM 269 O GLY A 17 -3.336 -6.275 3.909 1.00 0.00 O ATOM 0 H GLY A 17 -2.195 -8.724 3.057 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.428 -7.927 2.116 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.180 -8.903 3.362 1.00 0.00 H new ATOM 273 N ASP A 18 -4.844 -7.220 5.207 1.00 0.00 N ATOM 274 CA ASP A 18 -4.752 -6.137 6.241 1.00 0.00 C ATOM 275 C ASP A 18 -5.816 -6.377 7.324 1.00 0.00 C ATOM 276 O ASP A 18 -6.946 -5.958 7.173 1.00 0.00 O ATOM 277 CB ASP A 18 -5.040 -4.809 5.510 1.00 0.00 C ATOM 278 CG ASP A 18 -3.813 -3.898 5.588 1.00 0.00 C ATOM 279 OD1 ASP A 18 -2.710 -4.417 5.542 1.00 0.00 O ATOM 280 OD2 ASP A 18 -3.998 -2.696 5.692 1.00 0.00 O ATOM 0 H ASP A 18 -5.508 -7.962 5.427 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.772 -6.119 6.719 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.294 -5.004 4.468 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.901 -4.315 5.960 1.00 0.00 H new ATOM 285 N PRO A 19 -5.427 -7.042 8.386 1.00 0.00 N ATOM 286 CA PRO A 19 -6.382 -7.320 9.491 1.00 0.00 C ATOM 287 C PRO A 19 -6.816 -6.022 10.191 1.00 0.00 C ATOM 288 O PRO A 19 -7.757 -6.018 10.963 1.00 0.00 O ATOM 289 CB PRO A 19 -5.589 -8.230 10.430 1.00 0.00 C ATOM 290 CG PRO A 19 -4.156 -7.929 10.135 1.00 0.00 C ATOM 291 CD PRO A 19 -4.091 -7.588 8.670 1.00 0.00 C ATOM 0 HA PRO A 19 -7.308 -7.780 9.147 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.829 -8.027 11.474 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.818 -9.280 10.249 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.799 -7.098 10.744 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.523 -8.787 10.363 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.307 -6.860 8.462 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.879 -8.467 8.062 1.00 0.00 H new ATOM 299 N ASP A 20 -6.151 -4.920 9.923 1.00 0.00 N ATOM 300 CA ASP A 20 -6.543 -3.630 10.569 1.00 0.00 C ATOM 301 C ASP A 20 -7.824 -3.086 9.926 1.00 0.00 C ATOM 302 O ASP A 20 -8.670 -2.520 10.592 1.00 0.00 O ATOM 303 CB ASP A 20 -5.370 -2.680 10.313 1.00 0.00 C ATOM 304 CG ASP A 20 -5.537 -1.418 11.162 1.00 0.00 C ATOM 305 OD1 ASP A 20 -6.665 -0.990 11.335 1.00 0.00 O ATOM 306 OD2 ASP A 20 -4.533 -0.902 11.624 1.00 0.00 O ATOM 0 H ASP A 20 -5.356 -4.861 9.286 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.745 -3.748 11.634 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.429 -3.173 10.558 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.326 -2.416 9.256 1.00 0.00 H new ATOM 311 N ASN A 21 -7.971 -3.258 8.635 1.00 0.00 N ATOM 312 CA ASN A 21 -9.198 -2.757 7.941 1.00 0.00 C ATOM 313 C ASN A 21 -10.140 -3.919 7.596 1.00 0.00 C ATOM 314 O ASN A 21 -11.024 -3.779 6.774 1.00 0.00 O ATOM 315 CB ASN A 21 -8.686 -2.089 6.659 1.00 0.00 C ATOM 316 CG ASN A 21 -8.519 -0.588 6.898 1.00 0.00 C ATOM 317 OD1 ASN A 21 -9.420 0.185 6.639 1.00 0.00 O ATOM 318 ND2 ASN A 21 -7.394 -0.139 7.386 1.00 0.00 N ATOM 0 H ASN A 21 -7.294 -3.724 8.031 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.765 -2.068 8.567 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.734 -2.529 6.362 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.386 -2.262 5.841 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.272 0.860 7.550 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.637 -0.788 7.604 1.00 0.00 H new ATOM 325 N GLY A 22 -9.958 -5.068 8.213 1.00 0.00 N ATOM 326 CA GLY A 22 -10.844 -6.239 7.911 1.00 0.00 C ATOM 327 C GLY A 22 -10.807 -6.533 6.409 1.00 0.00 C ATOM 328 O GLY A 22 -11.779 -6.330 5.707 1.00 0.00 O ATOM 0 H GLY A 22 -9.235 -5.243 8.911 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.513 -7.113 8.472 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.866 -6.026 8.226 1.00 0.00 H new ATOM 332 N ILE A 23 -9.684 -6.988 5.913 1.00 0.00 N ATOM 333 CA ILE A 23 -9.573 -7.271 4.449 1.00 0.00 C ATOM 334 C ILE A 23 -9.578 -8.774 4.182 1.00 0.00 C ATOM 335 O ILE A 23 -9.408 -9.582 5.075 1.00 0.00 O ATOM 336 CB ILE A 23 -8.236 -6.656 4.012 1.00 0.00 C ATOM 337 CG1 ILE A 23 -8.177 -5.172 4.421 1.00 0.00 C ATOM 338 CG2 ILE A 23 -8.083 -6.785 2.492 1.00 0.00 C ATOM 339 CD1 ILE A 23 -9.286 -4.368 3.729 1.00 0.00 C ATOM 0 H ILE A 23 -8.841 -7.175 6.456 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.415 -6.852 3.898 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.421 -7.188 4.503 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.280 -5.085 5.503 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.204 -4.757 4.159 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.133 -6.348 2.184 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.106 -7.838 2.212 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.901 -6.261 1.998 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.223 -3.324 4.034 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.166 -4.438 2.648 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.258 -4.771 4.013 1.00 0.00 H new ATOM 351 N SER A 24 -9.777 -9.143 2.947 1.00 0.00 N ATOM 352 CA SER A 24 -9.804 -10.589 2.576 1.00 0.00 C ATOM 353 C SER A 24 -8.371 -11.132 2.449 1.00 0.00 C ATOM 354 O SER A 24 -7.432 -10.364 2.380 1.00 0.00 O ATOM 355 CB SER A 24 -10.517 -10.626 1.220 1.00 0.00 C ATOM 356 OG SER A 24 -11.838 -11.122 1.398 1.00 0.00 O ATOM 0 H SER A 24 -9.924 -8.499 2.170 1.00 0.00 H new ATOM 0 HA SER A 24 -10.307 -11.203 3.323 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.547 -9.627 0.784 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.968 -11.261 0.525 1.00 0.00 H new ATOM 0 HG SER A 24 -12.298 -11.146 0.533 1.00 0.00 H new ATOM 362 N PRO A 25 -8.239 -12.442 2.410 1.00 0.00 N ATOM 363 CA PRO A 25 -6.893 -13.055 2.274 1.00 0.00 C ATOM 364 C PRO A 25 -6.344 -12.760 0.878 1.00 0.00 C ATOM 365 O PRO A 25 -6.861 -13.241 -0.112 1.00 0.00 O ATOM 366 CB PRO A 25 -7.151 -14.547 2.469 1.00 0.00 C ATOM 367 CG PRO A 25 -8.587 -14.737 2.102 1.00 0.00 C ATOM 368 CD PRO A 25 -9.298 -13.464 2.478 1.00 0.00 C ATOM 0 HA PRO A 25 -6.159 -12.674 2.985 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.498 -15.147 1.836 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.962 -14.850 3.499 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.691 -14.939 1.036 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -9.013 -15.590 2.631 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.114 -13.242 1.790 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.731 -13.527 3.476 1.00 0.00 H new ATOM 376 N GLY A 26 -5.324 -11.946 0.792 1.00 0.00 N ATOM 377 CA GLY A 26 -4.764 -11.585 -0.539 1.00 0.00 C ATOM 378 C GLY A 26 -5.363 -10.238 -0.933 1.00 0.00 C ATOM 379 O GLY A 26 -4.904 -9.198 -0.506 1.00 0.00 O ATOM 0 H GLY A 26 -4.855 -11.516 1.590 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.677 -11.524 -0.495 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.010 -12.346 -1.279 1.00 0.00 H new ATOM 383 N THR A 27 -6.406 -10.257 -1.726 1.00 0.00 N ATOM 384 CA THR A 27 -7.086 -8.996 -2.145 1.00 0.00 C ATOM 385 C THR A 27 -6.093 -8.037 -2.786 1.00 0.00 C ATOM 386 O THR A 27 -5.334 -7.368 -2.111 1.00 0.00 O ATOM 387 CB THR A 27 -7.681 -8.409 -0.852 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.695 -9.279 -0.371 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.286 -7.024 -1.113 1.00 0.00 C ATOM 0 H THR A 27 -6.820 -11.108 -2.106 1.00 0.00 H new ATOM 0 HA THR A 27 -7.858 -9.174 -2.893 1.00 0.00 H new ATOM 0 HB THR A 27 -6.886 -8.309 -0.113 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.457 -9.266 -0.988 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.701 -6.628 -0.186 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.511 -6.352 -1.480 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.077 -7.107 -1.858 1.00 0.00 H new ATOM 397 N LYS A 28 -6.103 -7.960 -4.086 1.00 0.00 N ATOM 398 CA LYS A 28 -5.172 -7.040 -4.775 1.00 0.00 C ATOM 399 C LYS A 28 -5.496 -5.598 -4.365 1.00 0.00 C ATOM 400 O LYS A 28 -6.644 -5.201 -4.376 1.00 0.00 O ATOM 401 CB LYS A 28 -5.424 -7.246 -6.273 1.00 0.00 C ATOM 402 CG LYS A 28 -4.695 -8.510 -6.755 1.00 0.00 C ATOM 403 CD LYS A 28 -5.676 -9.429 -7.489 1.00 0.00 C ATOM 404 CE LYS A 28 -5.025 -10.796 -7.707 1.00 0.00 C ATOM 405 NZ LYS A 28 -6.152 -11.708 -8.051 1.00 0.00 N ATOM 0 H LYS A 28 -6.718 -8.497 -4.698 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.129 -7.231 -4.522 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.494 -7.338 -6.462 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.075 -6.378 -6.832 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.874 -8.237 -7.418 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.258 -9.035 -5.905 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.592 -9.539 -6.909 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.956 -8.990 -8.447 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.288 -10.759 -8.509 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.504 -11.133 -6.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.785 -12.667 -8.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.834 -11.728 -7.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.625 -11.366 -8.912 1.00 0.00 H new ATOM 419 N PHE A 29 -4.510 -4.811 -3.989 1.00 0.00 N ATOM 420 CA PHE A 29 -4.787 -3.386 -3.572 1.00 0.00 C ATOM 421 C PHE A 29 -5.681 -2.674 -4.601 1.00 0.00 C ATOM 422 O PHE A 29 -6.602 -1.962 -4.243 1.00 0.00 O ATOM 423 CB PHE A 29 -3.406 -2.725 -3.507 1.00 0.00 C ATOM 424 CG PHE A 29 -3.544 -1.276 -3.100 1.00 0.00 C ATOM 425 CD1 PHE A 29 -3.805 -0.297 -4.069 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.412 -0.912 -1.757 1.00 0.00 C ATOM 427 CE1 PHE A 29 -3.930 1.046 -3.689 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.542 0.426 -1.380 1.00 0.00 C ATOM 429 CZ PHE A 29 -3.801 1.405 -2.344 1.00 0.00 C ATOM 0 H PHE A 29 -3.529 -5.089 -3.952 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.317 -3.334 -2.621 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.774 -3.253 -2.793 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.915 -2.793 -4.478 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.910 -0.577 -5.107 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.209 -1.666 -1.011 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.126 1.803 -4.434 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.442 0.705 -0.342 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.901 2.439 -2.049 1.00 0.00 H new ATOM 439 N GLU A 30 -5.424 -2.874 -5.868 1.00 0.00 N ATOM 440 CA GLU A 30 -6.269 -2.222 -6.915 1.00 0.00 C ATOM 441 C GLU A 30 -7.659 -2.881 -6.978 1.00 0.00 C ATOM 442 O GLU A 30 -8.547 -2.396 -7.651 1.00 0.00 O ATOM 443 CB GLU A 30 -5.515 -2.432 -8.225 1.00 0.00 C ATOM 444 CG GLU A 30 -4.573 -1.252 -8.467 1.00 0.00 C ATOM 445 CD GLU A 30 -3.798 -1.475 -9.766 1.00 0.00 C ATOM 446 OE1 GLU A 30 -2.741 -2.084 -9.705 1.00 0.00 O ATOM 447 OE2 GLU A 30 -4.271 -1.034 -10.800 1.00 0.00 O ATOM 0 H GLU A 30 -4.668 -3.459 -6.223 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.434 -1.165 -6.705 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.947 -3.362 -8.185 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.220 -2.524 -9.052 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.143 -0.325 -8.526 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.881 -1.148 -7.631 1.00 0.00 H new ATOM 454 N GLU A 31 -7.853 -3.977 -6.280 1.00 0.00 N ATOM 455 CA GLU A 31 -9.178 -4.662 -6.294 1.00 0.00 C ATOM 456 C GLU A 31 -9.937 -4.413 -4.982 1.00 0.00 C ATOM 457 O GLU A 31 -11.119 -4.686 -4.892 1.00 0.00 O ATOM 458 CB GLU A 31 -8.854 -6.148 -6.450 1.00 0.00 C ATOM 459 CG GLU A 31 -10.152 -6.938 -6.621 1.00 0.00 C ATOM 460 CD GLU A 31 -9.888 -8.174 -7.483 1.00 0.00 C ATOM 461 OE1 GLU A 31 -9.409 -9.157 -6.942 1.00 0.00 O ATOM 462 OE2 GLU A 31 -10.171 -8.116 -8.669 1.00 0.00 O ATOM 0 H GLU A 31 -7.144 -4.425 -5.700 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.817 -4.293 -7.096 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.206 -6.301 -7.313 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.310 -6.506 -5.576 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.539 -7.237 -5.647 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.912 -6.312 -7.088 1.00 0.00 H new ATOM 469 N LEU A 32 -9.278 -3.893 -3.961 1.00 0.00 N ATOM 470 CA LEU A 32 -9.983 -3.624 -2.659 1.00 0.00 C ATOM 471 C LEU A 32 -11.253 -2.786 -2.929 1.00 0.00 C ATOM 472 O LEU A 32 -11.437 -2.310 -4.032 1.00 0.00 O ATOM 473 CB LEU A 32 -8.971 -2.840 -1.805 1.00 0.00 C ATOM 474 CG LEU A 32 -8.262 -3.766 -0.803 1.00 0.00 C ATOM 475 CD1 LEU A 32 -7.252 -2.950 0.006 1.00 0.00 C ATOM 476 CD2 LEU A 32 -9.270 -4.411 0.161 1.00 0.00 C ATOM 0 H LEU A 32 -8.289 -3.646 -3.975 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.301 -4.535 -2.153 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.233 -2.366 -2.452 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.484 -2.042 -1.268 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.758 -4.556 -1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.746 -3.601 0.719 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.518 -2.509 -0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.772 -2.158 0.544 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -8.742 -5.061 0.859 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.793 -3.632 0.716 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -9.992 -4.999 -0.407 1.00 0.00 H new ATOM 488 N PRO A 33 -12.108 -2.648 -1.938 1.00 0.00 N ATOM 489 CA PRO A 33 -13.357 -1.888 -2.128 1.00 0.00 C ATOM 490 C PRO A 33 -13.146 -0.411 -1.805 1.00 0.00 C ATOM 491 O PRO A 33 -12.028 0.051 -1.664 1.00 0.00 O ATOM 492 CB PRO A 33 -14.308 -2.531 -1.124 1.00 0.00 C ATOM 493 CG PRO A 33 -13.433 -3.127 -0.057 1.00 0.00 C ATOM 494 CD PRO A 33 -12.011 -3.159 -0.571 1.00 0.00 C ATOM 0 HA PRO A 33 -13.728 -1.919 -3.152 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.990 -1.793 -0.703 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.921 -3.296 -1.600 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.493 -2.536 0.857 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -13.770 -4.134 0.191 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.354 -2.540 0.039 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.604 -4.170 -0.552 1.00 0.00 H new ATOM 502 N ASP A 34 -14.216 0.328 -1.683 1.00 0.00 N ATOM 503 CA ASP A 34 -14.096 1.778 -1.365 1.00 0.00 C ATOM 504 C ASP A 34 -13.992 1.975 0.149 1.00 0.00 C ATOM 505 O ASP A 34 -14.198 1.059 0.921 1.00 0.00 O ATOM 506 CB ASP A 34 -15.383 2.408 -1.902 1.00 0.00 C ATOM 507 CG ASP A 34 -15.438 2.239 -3.422 1.00 0.00 C ATOM 508 OD1 ASP A 34 -14.587 2.801 -4.091 1.00 0.00 O ATOM 509 OD2 ASP A 34 -16.329 1.548 -3.889 1.00 0.00 O ATOM 0 H ASP A 34 -15.171 -0.013 -1.791 1.00 0.00 H new ATOM 0 HA ASP A 34 -13.208 2.229 -1.807 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.251 1.936 -1.441 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.419 3.466 -1.641 1.00 0.00 H new ATOM 514 N ASP A 35 -13.673 3.172 0.576 1.00 0.00 N ATOM 515 CA ASP A 35 -13.547 3.474 2.044 1.00 0.00 C ATOM 516 C ASP A 35 -12.384 2.702 2.691 1.00 0.00 C ATOM 517 O ASP A 35 -12.227 2.730 3.898 1.00 0.00 O ATOM 518 CB ASP A 35 -14.883 3.068 2.685 1.00 0.00 C ATOM 519 CG ASP A 35 -15.112 3.890 3.955 1.00 0.00 C ATOM 520 OD1 ASP A 35 -14.138 4.191 4.626 1.00 0.00 O ATOM 521 OD2 ASP A 35 -16.256 4.206 4.234 1.00 0.00 O ATOM 0 H ASP A 35 -13.491 3.967 -0.037 1.00 0.00 H new ATOM 0 HA ASP A 35 -13.331 4.532 2.195 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -15.700 3.231 1.982 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -14.875 2.005 2.924 1.00 0.00 H new ATOM 526 N TRP A 36 -11.556 2.031 1.916 1.00 0.00 N ATOM 527 CA TRP A 36 -10.408 1.294 2.524 1.00 0.00 C ATOM 528 C TRP A 36 -9.362 2.303 3.008 1.00 0.00 C ATOM 529 O TRP A 36 -9.245 2.572 4.187 1.00 0.00 O ATOM 530 CB TRP A 36 -9.858 0.392 1.404 1.00 0.00 C ATOM 531 CG TRP A 36 -8.701 -0.411 1.918 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.804 -1.604 2.551 1.00 0.00 C ATOM 533 CD2 TRP A 36 -7.274 -0.112 1.847 1.00 0.00 C ATOM 534 NE1 TRP A 36 -7.538 -2.047 2.884 1.00 0.00 N ATOM 535 CE2 TRP A 36 -6.565 -1.166 2.471 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.531 0.956 1.313 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -5.176 -1.159 2.564 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -5.132 0.964 1.404 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.456 -0.092 2.029 1.00 0.00 C ATOM 0 H TRP A 36 -11.629 1.965 0.901 1.00 0.00 H new ATOM 0 HA TRP A 36 -10.695 0.696 3.389 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.642 -0.274 1.043 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.542 1.001 0.557 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.726 -2.125 2.761 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -7.348 -2.920 3.376 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -7.042 1.776 0.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.660 -1.975 3.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.572 1.789 0.990 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.378 -0.079 2.096 1.00 0.00 H new ATOM 550 N VAL A 37 -8.619 2.863 2.096 1.00 0.00 N ATOM 551 CA VAL A 37 -7.566 3.872 2.427 1.00 0.00 C ATOM 552 C VAL A 37 -6.741 3.443 3.652 1.00 0.00 C ATOM 553 O VAL A 37 -5.771 2.719 3.518 1.00 0.00 O ATOM 554 CB VAL A 37 -8.328 5.185 2.660 1.00 0.00 C ATOM 555 CG1 VAL A 37 -7.341 6.297 3.030 1.00 0.00 C ATOM 556 CG2 VAL A 37 -9.061 5.578 1.376 1.00 0.00 C ATOM 0 H VAL A 37 -8.699 2.658 1.100 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.835 3.981 1.626 1.00 0.00 H new ATOM 0 HB VAL A 37 -9.043 5.047 3.471 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -7.885 7.227 3.194 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.808 6.023 3.940 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.626 6.434 2.219 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.603 6.510 1.537 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -8.338 5.713 0.571 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -9.764 4.791 1.103 1.00 0.00 H new ATOM 687 N GLU A 47 -3.495 6.794 -5.105 1.00 0.00 N ATOM 688 CA GLU A 47 -2.481 7.663 -4.438 1.00 0.00 C ATOM 689 C GLU A 47 -1.423 6.801 -3.737 1.00 0.00 C ATOM 690 O GLU A 47 -0.770 7.238 -2.809 1.00 0.00 O ATOM 691 CB GLU A 47 -3.272 8.486 -3.418 1.00 0.00 C ATOM 692 CG GLU A 47 -2.405 9.636 -2.900 1.00 0.00 C ATOM 693 CD GLU A 47 -2.703 10.906 -3.702 1.00 0.00 C ATOM 694 OE1 GLU A 47 -2.862 10.799 -4.906 1.00 0.00 O ATOM 695 OE2 GLU A 47 -2.769 11.963 -3.096 1.00 0.00 O ATOM 0 HA GLU A 47 -1.950 8.299 -5.147 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.178 8.880 -3.878 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.585 7.852 -2.589 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.604 9.807 -1.842 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.350 9.377 -2.988 1.00 0.00 H new ATOM 702 N PHE A 48 -1.253 5.574 -4.175 1.00 0.00 N ATOM 703 CA PHE A 48 -0.242 4.680 -3.538 1.00 0.00 C ATOM 704 C PHE A 48 0.874 4.347 -4.534 1.00 0.00 C ATOM 705 O PHE A 48 0.969 4.939 -5.593 1.00 0.00 O ATOM 706 CB PHE A 48 -1.006 3.405 -3.164 1.00 0.00 C ATOM 707 CG PHE A 48 -1.740 3.600 -1.867 1.00 0.00 C ATOM 708 CD1 PHE A 48 -2.713 4.599 -1.740 1.00 0.00 C ATOM 709 CD2 PHE A 48 -1.451 2.765 -0.789 1.00 0.00 C ATOM 710 CE1 PHE A 48 -3.396 4.759 -0.530 1.00 0.00 C ATOM 711 CE2 PHE A 48 -2.130 2.924 0.419 1.00 0.00 C ATOM 712 CZ PHE A 48 -3.104 3.920 0.552 1.00 0.00 C ATOM 0 H PHE A 48 -1.773 5.157 -4.947 1.00 0.00 H new ATOM 0 HA PHE A 48 0.224 5.149 -2.671 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -1.712 3.150 -3.955 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.312 2.569 -3.075 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.936 5.246 -2.576 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.701 1.994 -0.889 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.147 5.528 -0.431 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.904 2.277 1.254 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.630 4.041 1.488 1.00 0.00 H new ATOM 722 N GLU A 49 1.706 3.395 -4.201 1.00 0.00 N ATOM 723 CA GLU A 49 2.809 2.998 -5.111 1.00 0.00 C ATOM 724 C GLU A 49 3.301 1.595 -4.744 1.00 0.00 C ATOM 725 O GLU A 49 3.678 1.339 -3.616 1.00 0.00 O ATOM 726 CB GLU A 49 3.910 4.036 -4.890 1.00 0.00 C ATOM 727 CG GLU A 49 4.986 3.877 -5.967 1.00 0.00 C ATOM 728 CD GLU A 49 4.702 4.839 -7.121 1.00 0.00 C ATOM 729 OE1 GLU A 49 4.672 6.035 -6.878 1.00 0.00 O ATOM 730 OE2 GLU A 49 4.518 4.365 -8.230 1.00 0.00 O ATOM 0 H GLU A 49 1.664 2.873 -3.326 1.00 0.00 H new ATOM 0 HA GLU A 49 2.497 2.966 -6.155 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.490 5.041 -4.927 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.350 3.910 -3.901 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.970 4.080 -5.545 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.001 2.850 -6.332 1.00 0.00 H new ATOM 737 N LYS A 50 3.289 0.684 -5.684 1.00 0.00 N ATOM 738 CA LYS A 50 3.749 -0.710 -5.388 1.00 0.00 C ATOM 739 C LYS A 50 5.210 -0.700 -4.929 1.00 0.00 C ATOM 740 O LYS A 50 5.908 0.286 -5.076 1.00 0.00 O ATOM 741 CB LYS A 50 3.605 -1.479 -6.706 1.00 0.00 C ATOM 742 CG LYS A 50 2.144 -1.437 -7.181 1.00 0.00 C ATOM 743 CD LYS A 50 1.681 -2.844 -7.572 1.00 0.00 C ATOM 744 CE LYS A 50 2.497 -3.341 -8.768 1.00 0.00 C ATOM 745 NZ LYS A 50 1.514 -4.043 -9.639 1.00 0.00 N ATOM 0 H LYS A 50 2.981 0.844 -6.643 1.00 0.00 H new ATOM 0 HA LYS A 50 3.166 -1.169 -4.589 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.255 -1.043 -7.464 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.922 -2.513 -6.570 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.507 -1.042 -6.390 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.049 -0.764 -8.033 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.802 -3.524 -6.729 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.620 -2.832 -7.823 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.970 -2.512 -9.295 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.294 -4.013 -8.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.999 -4.413 -10.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.085 -4.831 -9.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.771 -3.376 -9.931 1.00 0.00 H new ATOM 759 N LEU A 51 5.672 -1.789 -4.372 1.00 0.00 N ATOM 760 CA LEU A 51 7.087 -1.853 -3.894 1.00 0.00 C ATOM 761 C LEU A 51 8.031 -2.176 -5.056 1.00 0.00 C ATOM 762 O LEU A 51 9.198 -1.837 -5.027 1.00 0.00 O ATOM 763 CB LEU A 51 7.105 -2.979 -2.859 1.00 0.00 C ATOM 764 CG LEU A 51 8.488 -3.052 -2.209 1.00 0.00 C ATOM 765 CD1 LEU A 51 8.343 -3.491 -0.751 1.00 0.00 C ATOM 766 CD2 LEU A 51 9.351 -4.068 -2.963 1.00 0.00 C ATOM 0 H LEU A 51 5.129 -2.640 -4.227 1.00 0.00 H new ATOM 0 HA LEU A 51 7.421 -0.905 -3.473 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.343 -2.802 -2.100 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.865 -3.929 -3.336 1.00 0.00 H new ATOM 0 HG LEU A 51 8.961 -2.071 -2.248 1.00 0.00 H new ATOM 0 HD11 LEU A 51 9.328 -3.543 -0.287 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.727 -2.770 -0.214 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.871 -4.473 -0.712 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.337 -4.122 -2.501 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.877 -5.049 -2.922 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.454 -3.758 -4.003 1.00 0.00 H new ATOM 778 N GLU A 52 7.536 -2.835 -6.077 1.00 0.00 N ATOM 779 CA GLU A 52 8.402 -3.192 -7.245 1.00 0.00 C ATOM 780 C GLU A 52 9.094 -1.945 -7.813 1.00 0.00 C ATOM 781 O GLU A 52 8.884 -0.842 -7.346 1.00 0.00 O ATOM 782 CB GLU A 52 7.456 -3.807 -8.284 1.00 0.00 C ATOM 783 CG GLU A 52 6.358 -2.803 -8.657 1.00 0.00 C ATOM 784 CD GLU A 52 6.077 -2.882 -10.161 1.00 0.00 C ATOM 785 OE1 GLU A 52 6.167 -3.971 -10.703 1.00 0.00 O ATOM 786 OE2 GLU A 52 5.777 -1.852 -10.743 1.00 0.00 O ATOM 0 H GLU A 52 6.566 -3.142 -6.151 1.00 0.00 H new ATOM 0 HA GLU A 52 9.195 -3.884 -6.960 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.017 -4.092 -9.174 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.007 -4.717 -7.885 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.449 -3.018 -8.095 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.668 -1.793 -8.387 1.00 0.00 H new