USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 307 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 3 TYR OH : rot 180:sc=-0.00487 USER MOD Set 1.2: A 34 MET CE :methyl -101:sc= -0.94 (180deg=-2.61!) USER MOD Single : A 1 ILE N :NH3+ -124:sc= -4.18! (180deg=-8.54!) USER MOD Single : A 6 GLN : amide:sc= -0.162 K(o=-0.16,f=-0.83) USER MOD Single : A 7 THR OG1 : rot 180:sc= -1.76! USER MOD Single : A 12 TYR OH : rot 75:sc= -0.841! USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 144:sc= -0.0678 (180deg=-0.932) USER MOD Single : A 18 GLN : amide:sc= -0.457 K(o=-0.46,f=-0.97) USER MOD Single : A 21 SER OG : rot 180:sc= -0.226 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0059) USER MOD Single : A 35 ASN : amide:sc= -1.06 K(o=-1.1,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 10.479 10.607 -4.889 1.00 0.00 N ATOM 2 CA ILE A 1 9.206 10.506 -5.658 1.00 0.00 C ATOM 3 C ILE A 1 8.370 9.330 -5.144 1.00 0.00 C ATOM 4 O ILE A 1 8.029 8.433 -5.889 1.00 0.00 O ATOM 5 CB ILE A 1 9.638 10.268 -7.101 1.00 0.00 C ATOM 6 CG1 ILE A 1 10.455 8.977 -7.180 1.00 0.00 C ATOM 7 CG2 ILE A 1 10.495 11.443 -7.579 1.00 0.00 C ATOM 8 CD1 ILE A 1 9.801 8.018 -8.176 1.00 0.00 C ATOM 0 H1 ILE A 1 10.559 11.557 -4.474 1.00 0.00 H new ATOM 0 H2 ILE A 1 10.483 9.896 -4.130 1.00 0.00 H new ATOM 0 H3 ILE A 1 11.284 10.438 -5.526 1.00 0.00 H new ATOM 0 HA ILE A 1 8.589 11.399 -5.559 1.00 0.00 H new ATOM 0 HB ILE A 1 8.756 10.181 -7.735 1.00 0.00 H new ATOM 0 HG12 ILE A 1 11.476 9.199 -7.490 1.00 0.00 H new ATOM 0 HG13 ILE A 1 10.515 8.511 -6.196 1.00 0.00 H new ATOM 0 HG21 ILE A 1 10.804 11.272 -8.610 1.00 0.00 H new ATOM 0 HG22 ILE A 1 9.915 12.364 -7.521 1.00 0.00 H new ATOM 0 HG23 ILE A 1 11.378 11.531 -6.946 1.00 0.00 H new ATOM 0 HD11 ILE A 1 10.384 7.098 -8.232 1.00 0.00 H new ATOM 0 HD12 ILE A 1 8.788 7.786 -7.847 1.00 0.00 H new ATOM 0 HD13 ILE A 1 9.765 8.485 -9.160 1.00 0.00 H new ATOM 20 N PRO A 2 8.076 9.382 -3.876 1.00 0.00 N ATOM 21 CA PRO A 2 7.273 8.317 -3.228 1.00 0.00 C ATOM 22 C PRO A 2 5.794 8.460 -3.597 1.00 0.00 C ATOM 23 O PRO A 2 5.440 9.168 -4.519 1.00 0.00 O ATOM 24 CB PRO A 2 7.491 8.566 -1.739 1.00 0.00 C ATOM 25 CG PRO A 2 7.836 10.018 -1.631 1.00 0.00 C ATOM 26 CD PRO A 2 8.462 10.435 -2.938 1.00 0.00 C ATOM 0 HA PRO A 2 7.563 7.312 -3.535 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.595 8.330 -1.165 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.294 7.940 -1.348 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.943 10.610 -1.428 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.526 10.187 -0.804 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.096 11.409 -3.261 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.546 10.514 -2.853 1.00 0.00 H new ATOM 34 N TYR A 3 4.926 7.792 -2.886 1.00 0.00 N ATOM 35 CA TYR A 3 3.469 7.892 -3.204 1.00 0.00 C ATOM 36 C TYR A 3 2.665 8.077 -1.921 1.00 0.00 C ATOM 37 O TYR A 3 1.828 8.951 -1.814 1.00 0.00 O ATOM 38 CB TYR A 3 3.075 6.567 -3.883 1.00 0.00 C ATOM 39 CG TYR A 3 4.296 5.843 -4.407 1.00 0.00 C ATOM 40 CD1 TYR A 3 5.121 5.139 -3.523 1.00 0.00 C ATOM 41 CD2 TYR A 3 4.602 5.882 -5.772 1.00 0.00 C ATOM 42 CE1 TYR A 3 6.253 4.474 -4.002 1.00 0.00 C ATOM 43 CE2 TYR A 3 5.735 5.216 -6.253 1.00 0.00 C ATOM 44 CZ TYR A 3 6.561 4.512 -5.368 1.00 0.00 C ATOM 45 OH TYR A 3 7.677 3.855 -5.842 1.00 0.00 O ATOM 0 H TYR A 3 5.160 7.183 -2.102 1.00 0.00 H new ATOM 0 HA TYR A 3 3.266 8.744 -3.852 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.549 5.932 -3.171 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.385 6.765 -4.703 1.00 0.00 H new ATOM 0 HD1 TYR A 3 4.883 5.109 -2.470 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.964 6.426 -6.454 1.00 0.00 H new ATOM 0 HE1 TYR A 3 6.890 3.931 -3.319 1.00 0.00 H new ATOM 0 HE2 TYR A 3 5.972 5.245 -7.306 1.00 0.00 H new ATOM 0 HH TYR A 3 7.744 3.981 -6.812 1.00 0.00 H new ATOM 55 N CYS A 4 2.915 7.252 -0.952 1.00 0.00 N ATOM 56 CA CYS A 4 2.169 7.355 0.337 1.00 0.00 C ATOM 57 C CYS A 4 3.026 6.844 1.504 1.00 0.00 C ATOM 58 O CYS A 4 2.514 6.356 2.493 1.00 0.00 O ATOM 59 CB CYS A 4 0.893 6.496 0.180 1.00 0.00 C ATOM 60 SG CYS A 4 1.095 5.214 -1.096 1.00 0.00 S ATOM 0 H CYS A 4 3.607 6.504 -0.992 1.00 0.00 H new ATOM 0 HA CYS A 4 1.917 8.392 0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.652 6.025 1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.052 7.139 -0.080 1.00 0.00 H new ATOM 65 N GLY A 5 4.326 6.964 1.407 1.00 0.00 N ATOM 66 CA GLY A 5 5.208 6.498 2.523 1.00 0.00 C ATOM 67 C GLY A 5 6.511 5.927 1.957 1.00 0.00 C ATOM 68 O GLY A 5 7.446 5.661 2.686 1.00 0.00 O ATOM 0 H GLY A 5 4.815 7.363 0.606 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.427 7.328 3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.693 5.738 3.111 1.00 0.00 H new ATOM 72 N GLN A 6 6.585 5.744 0.666 1.00 0.00 N ATOM 73 CA GLN A 6 7.837 5.201 0.052 1.00 0.00 C ATOM 74 C GLN A 6 8.012 3.714 0.387 1.00 0.00 C ATOM 75 O GLN A 6 8.984 3.094 0.000 1.00 0.00 O ATOM 76 CB GLN A 6 8.971 6.031 0.661 1.00 0.00 C ATOM 77 CG GLN A 6 10.159 6.066 -0.300 1.00 0.00 C ATOM 78 CD GLN A 6 11.356 5.365 0.345 1.00 0.00 C ATOM 79 OE1 GLN A 6 11.585 5.499 1.531 1.00 0.00 O ATOM 80 NE2 GLN A 6 12.132 4.616 -0.390 1.00 0.00 N ATOM 0 H GLN A 6 5.833 5.947 0.007 1.00 0.00 H new ATOM 0 HA GLN A 6 7.818 5.269 -1.036 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.625 7.045 0.863 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.276 5.602 1.616 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.897 5.574 -1.237 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.415 7.098 -0.542 1.00 0.00 H new ATOM 0 HE21 GLN A 6 11.939 4.504 -1.385 1.00 0.00 H new ATOM 0 HE22 GLN A 6 12.931 4.143 0.031 1.00 0.00 H new ATOM 89 N THR A 7 7.082 3.132 1.094 1.00 0.00 N ATOM 90 CA THR A 7 7.204 1.683 1.440 1.00 0.00 C ATOM 91 C THR A 7 5.970 0.923 0.951 1.00 0.00 C ATOM 92 O THR A 7 4.858 1.364 1.122 1.00 0.00 O ATOM 93 CB THR A 7 7.285 1.641 2.965 1.00 0.00 C ATOM 94 OG1 THR A 7 6.047 2.071 3.513 1.00 0.00 O ATOM 95 CG2 THR A 7 8.404 2.564 3.444 1.00 0.00 C ATOM 0 H THR A 7 6.244 3.594 1.447 1.00 0.00 H new ATOM 0 HA THR A 7 8.074 1.220 0.975 1.00 0.00 H new ATOM 0 HB THR A 7 7.494 0.622 3.291 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.095 2.044 4.491 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.461 2.533 4.532 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.353 2.234 3.022 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.198 3.584 3.120 1.00 0.00 H new ATOM 103 N GLY A 8 6.160 -0.213 0.343 1.00 0.00 N ATOM 104 CA GLY A 8 4.993 -0.995 -0.163 1.00 0.00 C ATOM 105 C GLY A 8 3.858 -0.990 0.867 1.00 0.00 C ATOM 106 O GLY A 8 2.704 -0.823 0.526 1.00 0.00 O ATOM 0 H GLY A 8 7.072 -0.636 0.173 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.642 -0.569 -1.103 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.298 -2.020 -0.372 1.00 0.00 H new ATOM 110 N ALA A 9 4.168 -1.179 2.119 1.00 0.00 N ATOM 111 CA ALA A 9 3.095 -1.191 3.157 1.00 0.00 C ATOM 112 C ALA A 9 2.492 0.207 3.322 1.00 0.00 C ATOM 113 O ALA A 9 1.423 0.373 3.876 1.00 0.00 O ATOM 114 CB ALA A 9 3.795 -1.621 4.446 1.00 0.00 C ATOM 0 H ALA A 9 5.115 -1.325 2.470 1.00 0.00 H new ATOM 0 HA ALA A 9 2.277 -1.860 2.890 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.071 -1.654 5.260 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.233 -2.610 4.310 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.581 -0.906 4.689 1.00 0.00 H new ATOM 120 N GLU A 10 3.179 1.213 2.862 1.00 0.00 N ATOM 121 CA GLU A 10 2.664 2.604 3.007 1.00 0.00 C ATOM 122 C GLU A 10 1.222 2.731 2.494 1.00 0.00 C ATOM 123 O GLU A 10 0.373 3.292 3.158 1.00 0.00 O ATOM 124 CB GLU A 10 3.620 3.468 2.178 1.00 0.00 C ATOM 125 CG GLU A 10 3.280 3.363 0.691 1.00 0.00 C ATOM 126 CD GLU A 10 4.334 4.105 -0.132 1.00 0.00 C ATOM 127 OE1 GLU A 10 4.167 5.292 -0.338 1.00 0.00 O ATOM 128 OE2 GLU A 10 5.291 3.470 -0.542 1.00 0.00 O ATOM 0 H GLU A 10 4.079 1.133 2.389 1.00 0.00 H new ATOM 0 HA GLU A 10 2.631 2.912 4.052 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.553 4.507 2.500 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.648 3.148 2.346 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.240 2.316 0.390 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.293 3.786 0.503 1.00 0.00 H new ATOM 135 N CYS A 11 0.929 2.228 1.324 1.00 0.00 N ATOM 136 CA CYS A 11 -0.460 2.343 0.798 1.00 0.00 C ATOM 137 C CYS A 11 -1.261 1.076 1.114 1.00 0.00 C ATOM 138 O CYS A 11 -2.476 1.087 1.124 1.00 0.00 O ATOM 139 CB CYS A 11 -0.297 2.536 -0.711 1.00 0.00 C ATOM 140 SG CYS A 11 -0.686 4.255 -1.141 1.00 0.00 S ATOM 0 H CYS A 11 1.588 1.745 0.714 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.008 3.169 1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.723 2.296 -1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.957 1.856 -1.250 1.00 0.00 H new ATOM 145 N TYR A 12 -0.594 -0.018 1.371 1.00 0.00 N ATOM 146 CA TYR A 12 -1.326 -1.281 1.682 1.00 0.00 C ATOM 147 C TYR A 12 -2.494 -1.004 2.634 1.00 0.00 C ATOM 148 O TYR A 12 -3.607 -1.435 2.404 1.00 0.00 O ATOM 149 CB TYR A 12 -0.290 -2.188 2.349 1.00 0.00 C ATOM 150 CG TYR A 12 -0.984 -3.373 2.977 1.00 0.00 C ATOM 151 CD1 TYR A 12 -2.226 -3.801 2.489 1.00 0.00 C ATOM 152 CD2 TYR A 12 -0.383 -4.049 4.047 1.00 0.00 C ATOM 153 CE1 TYR A 12 -2.867 -4.900 3.072 1.00 0.00 C ATOM 154 CE2 TYR A 12 -1.024 -5.149 4.629 1.00 0.00 C ATOM 155 CZ TYR A 12 -2.266 -5.574 4.141 1.00 0.00 C ATOM 156 OH TYR A 12 -2.898 -6.657 4.714 1.00 0.00 O ATOM 0 H TYR A 12 0.423 -0.092 1.379 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.752 -1.738 0.789 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.438 -2.528 1.613 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.260 -1.632 3.108 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.689 -3.282 1.662 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.575 -3.721 4.423 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.825 -5.228 2.697 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.561 -5.670 5.454 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.815 -7.435 4.123 1.00 0.00 H new ATOM 166 N SER A 13 -2.255 -0.287 3.701 1.00 0.00 N ATOM 167 CA SER A 13 -3.362 0.012 4.657 1.00 0.00 C ATOM 168 C SER A 13 -4.614 0.431 3.884 1.00 0.00 C ATOM 169 O SER A 13 -5.650 -0.197 3.970 1.00 0.00 O ATOM 170 CB SER A 13 -2.847 1.165 5.514 1.00 0.00 C ATOM 171 OG SER A 13 -1.711 0.731 6.251 1.00 0.00 O ATOM 0 H SER A 13 -1.346 0.103 3.951 1.00 0.00 H new ATOM 0 HA SER A 13 -3.633 -0.851 5.265 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.583 2.013 4.882 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.628 1.505 6.194 1.00 0.00 H new ATOM 0 HG SER A 13 -1.376 1.470 6.801 1.00 0.00 H new ATOM 177 N TRP A 14 -4.522 1.483 3.117 1.00 0.00 N ATOM 178 CA TRP A 14 -5.703 1.934 2.328 1.00 0.00 C ATOM 179 C TRP A 14 -6.083 0.846 1.317 1.00 0.00 C ATOM 180 O TRP A 14 -7.242 0.548 1.115 1.00 0.00 O ATOM 181 CB TRP A 14 -5.234 3.216 1.623 1.00 0.00 C ATOM 182 CG TRP A 14 -6.023 3.436 0.369 1.00 0.00 C ATOM 183 CD1 TRP A 14 -7.167 4.154 0.283 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.745 2.946 -0.975 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.607 4.139 -1.030 1.00 0.00 N ATOM 186 CE2 TRP A 14 -6.764 3.405 -1.843 1.00 0.00 C ATOM 187 CE3 TRP A 14 -4.718 2.154 -1.518 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -6.763 3.092 -3.203 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -4.713 1.837 -2.886 1.00 0.00 C ATOM 190 CH2 TRP A 14 -5.734 2.304 -3.727 1.00 0.00 C ATOM 0 H TRP A 14 -3.681 2.049 3.003 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.586 2.119 2.940 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.352 4.070 2.290 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.173 3.141 1.385 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -7.657 4.656 1.104 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.450 4.612 -1.357 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.928 1.787 -0.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.551 3.456 -3.846 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.918 1.230 -3.293 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -5.725 2.055 -4.778 1.00 0.00 H new ATOM 201 N CYS A 15 -5.108 0.248 0.690 1.00 0.00 N ATOM 202 CA CYS A 15 -5.402 -0.825 -0.300 1.00 0.00 C ATOM 203 C CYS A 15 -6.456 -1.784 0.256 1.00 0.00 C ATOM 204 O CYS A 15 -7.313 -2.266 -0.458 1.00 0.00 O ATOM 205 CB CYS A 15 -4.071 -1.542 -0.504 1.00 0.00 C ATOM 206 SG CYS A 15 -4.225 -2.683 -1.896 1.00 0.00 S ATOM 0 H CYS A 15 -4.118 0.457 0.821 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.800 -0.431 -1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.279 -0.818 -0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.794 -2.085 0.399 1.00 0.00 H new ATOM 211 N ILE A 16 -6.404 -2.059 1.530 1.00 0.00 N ATOM 212 CA ILE A 16 -7.408 -2.979 2.140 1.00 0.00 C ATOM 213 C ILE A 16 -8.814 -2.403 1.985 1.00 0.00 C ATOM 214 O ILE A 16 -9.800 -3.092 2.156 1.00 0.00 O ATOM 215 CB ILE A 16 -7.023 -3.064 3.613 1.00 0.00 C ATOM 216 CG1 ILE A 16 -5.534 -3.428 3.713 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.883 -4.134 4.291 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.250 -4.150 5.031 1.00 0.00 C ATOM 0 H ILE A 16 -5.709 -1.686 2.177 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.413 -3.959 1.664 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.191 -2.109 4.110 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -5.251 -4.064 2.874 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.927 -2.525 3.647 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -7.615 -4.202 5.345 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -8.936 -3.866 4.201 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.712 -5.097 3.810 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.191 -4.401 5.087 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.514 -3.501 5.866 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.843 -5.063 5.081 1.00 0.00 H new ATOM 230 N LYS A 17 -8.918 -1.142 1.668 1.00 0.00 N ATOM 231 CA LYS A 17 -10.266 -0.528 1.510 1.00 0.00 C ATOM 232 C LYS A 17 -11.174 -1.464 0.713 1.00 0.00 C ATOM 233 O LYS A 17 -12.322 -1.668 1.054 1.00 0.00 O ATOM 234 CB LYS A 17 -10.024 0.768 0.739 1.00 0.00 C ATOM 235 CG LYS A 17 -9.892 1.928 1.725 1.00 0.00 C ATOM 236 CD LYS A 17 -11.284 2.443 2.095 1.00 0.00 C ATOM 237 CE LYS A 17 -11.475 2.355 3.611 1.00 0.00 C ATOM 238 NZ LYS A 17 -10.433 3.252 4.183 1.00 0.00 N ATOM 0 H LYS A 17 -8.131 -0.512 1.512 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.754 -0.345 2.467 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.119 0.683 0.138 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.848 0.954 0.050 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.364 1.600 2.620 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.301 2.730 1.282 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.402 3.474 1.762 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -12.048 1.855 1.587 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.475 2.676 3.902 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.353 1.332 3.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.810 3.728 5.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.598 2.691 4.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.162 3.965 3.476 1.00 0.00 H new ATOM 252 N GLN A 18 -10.670 -2.046 -0.340 1.00 0.00 N ATOM 253 CA GLN A 18 -11.514 -2.975 -1.139 1.00 0.00 C ATOM 254 C GLN A 18 -12.254 -3.921 -0.192 1.00 0.00 C ATOM 255 O GLN A 18 -13.330 -4.395 -0.487 1.00 0.00 O ATOM 256 CB GLN A 18 -10.538 -3.745 -2.031 1.00 0.00 C ATOM 257 CG GLN A 18 -9.612 -2.767 -2.768 1.00 0.00 C ATOM 258 CD GLN A 18 -10.402 -1.540 -3.234 1.00 0.00 C ATOM 259 OE1 GLN A 18 -11.433 -1.670 -3.863 1.00 0.00 O ATOM 260 NE2 GLN A 18 -9.957 -0.346 -2.948 1.00 0.00 N ATOM 0 H GLN A 18 -9.716 -1.919 -0.679 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.265 -2.457 -1.736 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.946 -4.433 -1.427 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.090 -4.348 -2.752 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -8.800 -2.457 -2.110 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.156 -3.262 -3.625 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.091 -0.237 -2.420 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.475 0.478 -3.253 1.00 0.00 H new ATOM 269 N ASP A 19 -11.681 -4.182 0.954 1.00 0.00 N ATOM 270 CA ASP A 19 -12.339 -5.079 1.951 1.00 0.00 C ATOM 271 C ASP A 19 -12.272 -6.557 1.519 1.00 0.00 C ATOM 272 O ASP A 19 -13.049 -7.372 1.974 1.00 0.00 O ATOM 273 CB ASP A 19 -13.793 -4.558 2.052 1.00 0.00 C ATOM 274 CG ASP A 19 -14.804 -5.574 1.500 1.00 0.00 C ATOM 275 OD1 ASP A 19 -15.164 -6.480 2.233 1.00 0.00 O ATOM 276 OD2 ASP A 19 -15.210 -5.421 0.360 1.00 0.00 O ATOM 0 H ASP A 19 -10.777 -3.809 1.245 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.839 -5.055 2.919 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.029 -4.340 3.094 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.882 -3.621 1.502 1.00 0.00 H new ATOM 281 N LEU A 20 -11.346 -6.928 0.673 1.00 0.00 N ATOM 282 CA LEU A 20 -11.276 -8.371 0.281 1.00 0.00 C ATOM 283 C LEU A 20 -10.605 -9.173 1.399 1.00 0.00 C ATOM 284 O LEU A 20 -11.156 -10.131 1.904 1.00 0.00 O ATOM 285 CB LEU A 20 -10.433 -8.457 -1.000 1.00 0.00 C ATOM 286 CG LEU A 20 -10.557 -7.181 -1.841 1.00 0.00 C ATOM 287 CD1 LEU A 20 -10.042 -7.463 -3.253 1.00 0.00 C ATOM 288 CD2 LEU A 20 -12.024 -6.741 -1.925 1.00 0.00 C ATOM 0 H LEU A 20 -10.652 -6.315 0.245 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.273 -8.778 0.113 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.388 -8.622 -0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.753 -9.316 -1.590 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.972 -6.388 -1.374 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.127 -6.560 -3.858 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.997 -7.771 -3.205 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.634 -8.259 -3.704 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.098 -5.834 -2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.615 -7.531 -2.388 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.403 -6.545 -0.922 1.00 0.00 H new ATOM 300 N SER A 21 -9.420 -8.787 1.789 1.00 0.00 N ATOM 301 CA SER A 21 -8.711 -9.523 2.875 1.00 0.00 C ATOM 302 C SER A 21 -7.340 -8.891 3.139 1.00 0.00 C ATOM 303 O SER A 21 -6.930 -7.969 2.463 1.00 0.00 O ATOM 304 CB SER A 21 -8.547 -10.946 2.346 1.00 0.00 C ATOM 305 OG SER A 21 -7.812 -11.716 3.288 1.00 0.00 O ATOM 0 H SER A 21 -8.912 -7.992 1.402 1.00 0.00 H new ATOM 0 HA SER A 21 -9.260 -9.496 3.816 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.524 -11.397 2.174 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.029 -10.932 1.387 1.00 0.00 H new ATOM 0 HG SER A 21 -7.706 -12.630 2.952 1.00 0.00 H new ATOM 311 N LYS A 22 -6.628 -9.386 4.116 1.00 0.00 N ATOM 312 CA LYS A 22 -5.282 -8.819 4.425 1.00 0.00 C ATOM 313 C LYS A 22 -4.250 -9.370 3.440 1.00 0.00 C ATOM 314 O LYS A 22 -3.255 -8.736 3.145 1.00 0.00 O ATOM 315 CB LYS A 22 -4.992 -9.278 5.861 1.00 0.00 C ATOM 316 CG LYS A 22 -3.483 -9.366 6.104 1.00 0.00 C ATOM 317 CD LYS A 22 -3.214 -9.430 7.610 1.00 0.00 C ATOM 318 CE LYS A 22 -1.962 -8.616 7.945 1.00 0.00 C ATOM 319 NZ LYS A 22 -1.211 -9.453 8.923 1.00 0.00 N ATOM 0 H LYS A 22 -6.920 -10.159 4.714 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.242 -7.733 4.337 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.440 -8.581 6.569 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.452 -10.250 6.038 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.075 -10.249 5.613 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.982 -8.500 5.670 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.071 -9.040 8.159 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.080 -10.466 7.922 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.367 -8.421 7.053 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.223 -7.648 8.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.338 -8.962 9.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.800 -9.616 9.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.971 -10.366 8.486 1.00 0.00 H new ATOM 333 N ASP A 23 -4.490 -10.536 2.913 1.00 0.00 N ATOM 334 CA ASP A 23 -3.538 -11.118 1.927 1.00 0.00 C ATOM 335 C ASP A 23 -3.957 -10.691 0.520 1.00 0.00 C ATOM 336 O ASP A 23 -3.234 -10.868 -0.440 1.00 0.00 O ATOM 337 CB ASP A 23 -3.665 -12.632 2.097 1.00 0.00 C ATOM 338 CG ASP A 23 -5.122 -13.049 1.887 1.00 0.00 C ATOM 339 OD1 ASP A 23 -5.658 -12.746 0.834 1.00 0.00 O ATOM 340 OD2 ASP A 23 -5.675 -13.664 2.783 1.00 0.00 O ATOM 0 H ASP A 23 -5.305 -11.113 3.122 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.510 -10.788 2.078 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -3.022 -13.144 1.381 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.331 -12.926 3.092 1.00 0.00 H new ATOM 345 N TRP A 24 -5.125 -10.122 0.401 1.00 0.00 N ATOM 346 CA TRP A 24 -5.609 -9.667 -0.929 1.00 0.00 C ATOM 347 C TRP A 24 -4.739 -8.507 -1.428 1.00 0.00 C ATOM 348 O TRP A 24 -4.259 -8.510 -2.543 1.00 0.00 O ATOM 349 CB TRP A 24 -7.062 -9.215 -0.675 1.00 0.00 C ATOM 350 CG TRP A 24 -7.303 -7.850 -1.255 1.00 0.00 C ATOM 351 CD1 TRP A 24 -7.657 -6.753 -0.547 1.00 0.00 C ATOM 352 CD2 TRP A 24 -7.202 -7.429 -2.641 1.00 0.00 C ATOM 353 NE1 TRP A 24 -7.779 -5.683 -1.416 1.00 0.00 N ATOM 354 CE2 TRP A 24 -7.507 -6.050 -2.720 1.00 0.00 C ATOM 355 CE3 TRP A 24 -6.877 -8.104 -3.829 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -7.489 -5.367 -3.936 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.858 -7.422 -5.055 1.00 0.00 C ATOM 358 CH2 TRP A 24 -7.163 -6.054 -5.108 1.00 0.00 C ATOM 0 H TRP A 24 -5.768 -9.952 1.175 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.558 -10.442 -1.694 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.754 -9.931 -1.119 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.262 -9.201 0.396 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.818 -6.718 0.520 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -8.038 -4.739 -1.129 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -6.640 -9.157 -3.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -7.726 -4.314 -3.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.607 -7.953 -5.962 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -7.146 -5.532 -6.054 1.00 0.00 H new ATOM 369 N CYS A 25 -4.552 -7.506 -0.610 1.00 0.00 N ATOM 370 CA CYS A 25 -3.733 -6.342 -1.049 1.00 0.00 C ATOM 371 C CYS A 25 -2.246 -6.614 -0.823 1.00 0.00 C ATOM 372 O CYS A 25 -1.400 -6.029 -1.469 1.00 0.00 O ATOM 373 CB CYS A 25 -4.211 -5.167 -0.197 1.00 0.00 C ATOM 374 SG CYS A 25 -5.370 -4.173 -1.164 1.00 0.00 S ATOM 0 H CYS A 25 -4.928 -7.445 0.336 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.850 -6.139 -2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.693 -5.531 0.710 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.362 -4.558 0.115 1.00 0.00 H new ATOM 379 N CYS A 26 -1.918 -7.502 0.073 1.00 0.00 N ATOM 380 CA CYS A 26 -0.479 -7.806 0.309 1.00 0.00 C ATOM 381 C CYS A 26 0.231 -7.956 -1.039 1.00 0.00 C ATOM 382 O CYS A 26 1.362 -7.547 -1.209 1.00 0.00 O ATOM 383 CB CYS A 26 -0.474 -9.128 1.079 1.00 0.00 C ATOM 384 SG CYS A 26 -0.530 -8.793 2.857 1.00 0.00 S ATOM 0 H CYS A 26 -2.577 -8.027 0.648 1.00 0.00 H new ATOM 0 HA CYS A 26 0.037 -7.022 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.331 -9.735 0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.421 -9.700 0.834 1.00 0.00 H new ATOM 389 N ASP A 27 -0.439 -8.532 -2.003 1.00 0.00 N ATOM 390 CA ASP A 27 0.178 -8.702 -3.351 1.00 0.00 C ATOM 391 C ASP A 27 -0.054 -7.448 -4.203 1.00 0.00 C ATOM 392 O ASP A 27 0.778 -7.067 -5.002 1.00 0.00 O ATOM 393 CB ASP A 27 -0.529 -9.912 -3.963 1.00 0.00 C ATOM 394 CG ASP A 27 -0.039 -11.189 -3.278 1.00 0.00 C ATOM 395 OD1 ASP A 27 -0.232 -11.306 -2.079 1.00 0.00 O ATOM 396 OD2 ASP A 27 0.519 -12.030 -3.965 1.00 0.00 O ATOM 0 H ASP A 27 -1.389 -8.893 -1.914 1.00 0.00 H new ATOM 0 HA ASP A 27 1.257 -8.849 -3.296 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.608 -9.814 -3.845 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.329 -9.961 -5.033 1.00 0.00 H new ATOM 401 N PHE A 28 -1.177 -6.798 -4.041 1.00 0.00 N ATOM 402 CA PHE A 28 -1.443 -5.572 -4.849 1.00 0.00 C ATOM 403 C PHE A 28 -0.213 -4.658 -4.817 1.00 0.00 C ATOM 404 O PHE A 28 0.415 -4.408 -5.825 1.00 0.00 O ATOM 405 CB PHE A 28 -2.639 -4.895 -4.172 1.00 0.00 C ATOM 406 CG PHE A 28 -2.694 -3.438 -4.573 1.00 0.00 C ATOM 407 CD1 PHE A 28 -1.988 -2.484 -3.831 1.00 0.00 C ATOM 408 CD2 PHE A 28 -3.444 -3.043 -5.687 1.00 0.00 C ATOM 409 CE1 PHE A 28 -2.032 -1.136 -4.200 1.00 0.00 C ATOM 410 CE2 PHE A 28 -3.488 -1.693 -6.058 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.781 -0.740 -5.314 1.00 0.00 C ATOM 0 H PHE A 28 -1.916 -7.061 -3.389 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.651 -5.798 -5.895 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.563 -5.396 -4.459 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.553 -4.981 -3.089 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -1.409 -2.789 -2.972 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -3.988 -3.779 -6.260 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.488 -0.401 -3.626 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.067 -1.387 -6.917 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.814 0.301 -5.600 1.00 0.00 H new ATOM 421 N VAL A 29 0.137 -4.160 -3.663 1.00 0.00 N ATOM 422 CA VAL A 29 1.331 -3.266 -3.579 1.00 0.00 C ATOM 423 C VAL A 29 2.510 -3.918 -4.309 1.00 0.00 C ATOM 424 O VAL A 29 3.253 -3.264 -5.012 1.00 0.00 O ATOM 425 CB VAL A 29 1.629 -3.084 -2.076 1.00 0.00 C ATOM 426 CG1 VAL A 29 1.288 -4.358 -1.301 1.00 0.00 C ATOM 427 CG2 VAL A 29 3.113 -2.756 -1.877 1.00 0.00 C ATOM 0 H VAL A 29 -0.346 -4.330 -2.781 1.00 0.00 H new ATOM 0 HA VAL A 29 1.157 -2.299 -4.050 1.00 0.00 H new ATOM 0 HB VAL A 29 1.015 -2.265 -1.701 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.505 -4.210 -0.243 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.230 -4.587 -1.426 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.886 -5.186 -1.681 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.318 -2.628 -0.814 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.721 -3.571 -2.269 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.356 -1.835 -2.407 1.00 0.00 H new ATOM 437 N LYS A 30 2.684 -5.201 -4.157 1.00 0.00 N ATOM 438 CA LYS A 30 3.809 -5.883 -4.853 1.00 0.00 C ATOM 439 C LYS A 30 3.646 -5.742 -6.371 1.00 0.00 C ATOM 440 O LYS A 30 4.601 -5.821 -7.117 1.00 0.00 O ATOM 441 CB LYS A 30 3.704 -7.351 -4.432 1.00 0.00 C ATOM 442 CG LYS A 30 4.794 -8.160 -5.137 1.00 0.00 C ATOM 443 CD LYS A 30 6.150 -7.506 -4.878 1.00 0.00 C ATOM 444 CE LYS A 30 7.240 -8.580 -4.845 1.00 0.00 C ATOM 445 NZ LYS A 30 7.530 -8.791 -3.401 1.00 0.00 N ATOM 0 H LYS A 30 2.097 -5.805 -3.582 1.00 0.00 H new ATOM 0 HA LYS A 30 4.779 -5.457 -4.595 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.812 -7.439 -3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.720 -7.745 -4.688 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.796 -9.187 -4.771 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.596 -8.204 -6.208 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.368 -6.776 -5.658 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.129 -6.965 -3.932 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.900 -9.501 -5.318 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.131 -8.255 -5.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.220 -9.562 -3.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.922 -7.918 -2.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.652 -9.041 -2.903 1.00 0.00 H new ATOM 459 N ASP A 31 2.440 -5.537 -6.833 1.00 0.00 N ATOM 460 CA ASP A 31 2.217 -5.395 -8.303 1.00 0.00 C ATOM 461 C ASP A 31 2.633 -3.998 -8.783 1.00 0.00 C ATOM 462 O ASP A 31 2.992 -3.811 -9.928 1.00 0.00 O ATOM 463 CB ASP A 31 0.714 -5.601 -8.503 1.00 0.00 C ATOM 464 CG ASP A 31 0.354 -7.063 -8.226 1.00 0.00 C ATOM 465 OD1 ASP A 31 1.234 -7.804 -7.823 1.00 0.00 O ATOM 466 OD2 ASP A 31 -0.798 -7.414 -8.423 1.00 0.00 O ATOM 0 H ASP A 31 1.601 -5.462 -6.257 1.00 0.00 H new ATOM 0 HA ASP A 31 2.809 -6.112 -8.872 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.155 -4.946 -7.835 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.432 -5.333 -9.521 1.00 0.00 H new ATOM 471 N ILE A 32 2.586 -3.013 -7.924 1.00 0.00 N ATOM 472 CA ILE A 32 2.981 -1.637 -8.352 1.00 0.00 C ATOM 473 C ILE A 32 4.489 -1.437 -8.171 1.00 0.00 C ATOM 474 O ILE A 32 4.950 -0.363 -7.837 1.00 0.00 O ATOM 475 CB ILE A 32 2.194 -0.679 -7.451 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.393 -1.062 -5.983 1.00 0.00 C ATOM 477 CG2 ILE A 32 0.707 -0.758 -7.798 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.973 0.108 -5.094 1.00 0.00 C ATOM 0 H ILE A 32 2.293 -3.100 -6.951 1.00 0.00 H new ATOM 0 HA ILE A 32 2.762 -1.462 -9.405 1.00 0.00 H new ATOM 0 HB ILE A 32 2.555 0.337 -7.609 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.803 -1.946 -5.743 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.437 -1.316 -5.800 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.147 -0.077 -7.157 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.561 -0.477 -8.841 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.351 -1.777 -7.643 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.114 -0.162 -4.047 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.583 0.981 -5.329 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.923 0.341 -5.271 1.00 0.00 H new ATOM 490 N ARG A 33 5.261 -2.466 -8.396 1.00 0.00 N ATOM 491 CA ARG A 33 6.740 -2.347 -8.247 1.00 0.00 C ATOM 492 C ARG A 33 7.099 -1.715 -6.900 1.00 0.00 C ATOM 493 O ARG A 33 7.784 -0.714 -6.832 1.00 0.00 O ATOM 494 CB ARG A 33 7.181 -1.453 -9.408 1.00 0.00 C ATOM 495 CG ARG A 33 6.956 -2.196 -10.726 1.00 0.00 C ATOM 496 CD ARG A 33 6.611 -1.198 -11.831 1.00 0.00 C ATOM 497 NE ARG A 33 7.880 -1.021 -12.594 1.00 0.00 N ATOM 498 CZ ARG A 33 7.855 -0.726 -13.868 1.00 0.00 C ATOM 499 NH1 ARG A 33 6.718 -0.551 -14.487 1.00 0.00 N ATOM 500 NH2 ARG A 33 8.976 -0.595 -14.524 1.00 0.00 N ATOM 0 H ARG A 33 4.929 -3.388 -8.678 1.00 0.00 H new ATOM 0 HA ARG A 33 7.236 -3.317 -8.270 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.616 -0.521 -9.401 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.233 -1.189 -9.300 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.851 -2.756 -10.996 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.149 -2.920 -10.613 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.814 -1.576 -12.471 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.264 -0.252 -11.415 1.00 0.00 H new ATOM 0 HE ARG A 33 8.775 -1.131 -12.118 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.840 -0.644 -13.977 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.708 -0.321 -15.481 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.866 -0.723 -14.043 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.962 -0.365 -15.518 1.00 0.00 H new ATOM 514 N MET A 34 6.648 -2.303 -5.826 1.00 0.00 N ATOM 515 CA MET A 34 6.969 -1.753 -4.479 1.00 0.00 C ATOM 516 C MET A 34 7.500 -2.874 -3.582 1.00 0.00 C ATOM 517 O MET A 34 7.300 -4.041 -3.853 1.00 0.00 O ATOM 518 CB MET A 34 5.644 -1.210 -3.942 1.00 0.00 C ATOM 519 CG MET A 34 5.634 0.317 -4.047 1.00 0.00 C ATOM 520 SD MET A 34 6.643 1.019 -2.717 1.00 0.00 S ATOM 521 CE MET A 34 8.069 1.493 -3.727 1.00 0.00 C ATOM 0 H MET A 34 6.069 -3.143 -5.824 1.00 0.00 H new ATOM 0 HA MET A 34 7.733 -0.977 -4.513 1.00 0.00 H new ATOM 0 HB2 MET A 34 4.812 -1.629 -4.508 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.509 -1.514 -2.904 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.023 0.628 -5.016 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.612 0.690 -3.979 1.00 0.00 H new ATOM 0 HE1 MET A 34 8.861 0.754 -3.608 1.00 0.00 H new ATOM 0 HE2 MET A 34 7.773 1.542 -4.775 1.00 0.00 H new ATOM 0 HE3 MET A 34 8.433 2.469 -3.407 1.00 0.00 H new ATOM 531 N ASN A 35 8.178 -2.535 -2.520 1.00 0.00 N ATOM 532 CA ASN A 35 8.724 -3.590 -1.618 1.00 0.00 C ATOM 533 C ASN A 35 7.849 -3.733 -0.369 1.00 0.00 C ATOM 534 O ASN A 35 7.882 -2.899 0.513 1.00 0.00 O ATOM 535 CB ASN A 35 10.122 -3.103 -1.242 1.00 0.00 C ATOM 536 CG ASN A 35 11.027 -4.307 -0.970 1.00 0.00 C ATOM 537 OD1 ASN A 35 12.202 -4.281 -1.280 1.00 0.00 O ATOM 538 ND2 ASN A 35 10.526 -5.368 -0.402 1.00 0.00 N ATOM 0 H ASN A 35 8.378 -1.575 -2.238 1.00 0.00 H new ATOM 0 HA ASN A 35 8.747 -4.569 -2.097 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.537 -2.498 -2.048 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.071 -2.466 -0.359 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.120 -6.176 -0.218 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.540 -5.390 -0.142 1.00 0.00 H new ATOM 545 N PRO A 36 7.095 -4.799 -0.338 1.00 0.00 N ATOM 546 CA PRO A 36 6.203 -5.065 0.812 1.00 0.00 C ATOM 547 C PRO A 36 7.002 -5.623 1.991 1.00 0.00 C ATOM 548 O PRO A 36 8.088 -6.139 1.818 1.00 0.00 O ATOM 549 CB PRO A 36 5.237 -6.116 0.281 1.00 0.00 C ATOM 550 CG PRO A 36 5.973 -6.806 -0.828 1.00 0.00 C ATOM 551 CD PRO A 36 7.004 -5.841 -1.364 1.00 0.00 C ATOM 0 HA PRO A 36 5.700 -4.169 1.176 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.954 -6.821 1.063 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.318 -5.657 -0.083 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.453 -7.714 -0.462 1.00 0.00 H new ATOM 0 HG3 PRO A 36 5.283 -7.106 -1.617 1.00 0.00 H new ATOM 0 HD2 PRO A 36 7.965 -6.332 -1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.699 -5.427 -2.325 1.00 0.00 H new ATOM 559 N PRO A 37 6.430 -5.502 3.157 1.00 0.00 N ATOM 560 CA PRO A 37 7.089 -6.004 4.384 1.00 0.00 C ATOM 561 C PRO A 37 6.966 -7.529 4.472 1.00 0.00 C ATOM 562 O PRO A 37 5.904 -8.087 4.286 1.00 0.00 O ATOM 563 CB PRO A 37 6.310 -5.329 5.509 1.00 0.00 C ATOM 564 CG PRO A 37 4.962 -5.027 4.931 1.00 0.00 C ATOM 565 CD PRO A 37 5.126 -4.891 3.436 1.00 0.00 C ATOM 0 HA PRO A 37 8.156 -5.784 4.419 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.228 -5.982 6.378 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.808 -4.418 5.841 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.257 -5.824 5.168 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.560 -4.108 5.357 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.325 -5.401 2.900 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.102 -3.846 3.127 1.00 0.00 H new ATOM 573 N ALA A 38 8.047 -8.207 4.754 1.00 0.00 N ATOM 574 CA ALA A 38 7.991 -9.695 4.853 1.00 0.00 C ATOM 575 C ALA A 38 7.513 -10.115 6.246 1.00 0.00 C ATOM 576 O ALA A 38 7.371 -11.286 6.538 1.00 0.00 O ATOM 577 CB ALA A 38 9.427 -10.164 4.616 1.00 0.00 C ATOM 0 H ALA A 38 8.965 -7.795 4.920 1.00 0.00 H new ATOM 0 HA ALA A 38 7.297 -10.130 4.134 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.469 -11.252 4.673 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.758 -9.840 3.629 1.00 0.00 H new ATOM 0 HB3 ALA A 38 10.080 -9.735 5.376 1.00 0.00 H new ATOM 583 N ASP A 39 7.264 -9.167 7.107 1.00 0.00 N ATOM 584 CA ASP A 39 6.796 -9.510 8.480 1.00 0.00 C ATOM 585 C ASP A 39 5.305 -9.191 8.624 1.00 0.00 C ATOM 586 O ASP A 39 4.677 -9.538 9.604 1.00 0.00 O ATOM 587 CB ASP A 39 7.625 -8.625 9.412 1.00 0.00 C ATOM 588 CG ASP A 39 7.855 -9.350 10.739 1.00 0.00 C ATOM 589 OD1 ASP A 39 7.260 -10.399 10.930 1.00 0.00 O ATOM 590 OD2 ASP A 39 8.619 -8.844 11.544 1.00 0.00 O ATOM 0 H ASP A 39 7.364 -8.169 6.919 1.00 0.00 H new ATOM 0 HA ASP A 39 6.918 -10.569 8.707 1.00 0.00 H new ATOM 0 HB2 ASP A 39 8.581 -8.385 8.947 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.110 -7.681 9.587 1.00 0.00 H new ATOM 595 N LYS A 40 4.736 -8.528 7.655 1.00 0.00 N ATOM 596 CA LYS A 40 3.288 -8.184 7.735 1.00 0.00 C ATOM 597 C LYS A 40 2.495 -8.962 6.681 1.00 0.00 C ATOM 598 O LYS A 40 1.373 -9.367 6.908 1.00 0.00 O ATOM 599 CB LYS A 40 3.226 -6.684 7.452 1.00 0.00 C ATOM 600 CG LYS A 40 2.163 -6.041 8.344 1.00 0.00 C ATOM 601 CD LYS A 40 2.767 -4.841 9.075 1.00 0.00 C ATOM 602 CE LYS A 40 2.663 -5.059 10.587 1.00 0.00 C ATOM 603 NZ LYS A 40 3.898 -4.447 11.150 1.00 0.00 N ATOM 0 H LYS A 40 5.211 -8.209 6.811 1.00 0.00 H new ATOM 0 HA LYS A 40 2.857 -8.438 8.703 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.198 -6.227 7.639 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.989 -6.510 6.402 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.312 -5.723 7.742 1.00 0.00 H new ATOM 0 HG3 LYS A 40 1.789 -6.769 9.064 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.810 -4.713 8.786 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.244 -3.928 8.792 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.768 -4.587 10.993 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.602 -6.120 10.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.899 -4.557 12.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.733 -4.921 10.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.925 -3.436 10.909 1.00 0.00 H new ATOM 617 N CYS A 41 3.072 -9.174 5.529 1.00 0.00 N ATOM 618 CA CYS A 41 2.350 -9.928 4.462 1.00 0.00 C ATOM 619 C CYS A 41 3.017 -11.287 4.228 1.00 0.00 C ATOM 620 O CYS A 41 3.622 -11.513 3.198 1.00 0.00 O ATOM 621 CB CYS A 41 2.466 -9.058 3.209 1.00 0.00 C ATOM 622 SG CYS A 41 1.179 -7.784 3.232 1.00 0.00 S ATOM 0 H CYS A 41 4.010 -8.859 5.280 1.00 0.00 H new ATOM 0 HA CYS A 41 1.312 -10.123 4.730 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.451 -8.593 3.167 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.366 -9.674 2.316 1.00 0.00 H new ATOM 627 N PRO A 42 2.883 -12.151 5.197 1.00 0.00 N ATOM 628 CA PRO A 42 3.477 -13.508 5.097 1.00 0.00 C ATOM 629 C PRO A 42 2.711 -14.354 4.077 1.00 0.00 C ATOM 630 O PRO A 42 2.757 -14.103 2.889 1.00 0.00 O ATOM 631 CB PRO A 42 3.315 -14.074 6.504 1.00 0.00 C ATOM 632 CG PRO A 42 2.164 -13.322 7.091 1.00 0.00 C ATOM 633 CD PRO A 42 2.173 -11.952 6.464 1.00 0.00 C ATOM 0 HA PRO A 42 4.515 -13.498 4.764 1.00 0.00 H new ATOM 0 HB2 PRO A 42 3.115 -15.145 6.478 1.00 0.00 H new ATOM 0 HB3 PRO A 42 4.221 -13.933 7.093 1.00 0.00 H new ATOM 0 HG2 PRO A 42 1.224 -13.834 6.887 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.260 -13.252 8.174 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.161 -11.580 6.301 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.682 -11.226 7.098 1.00 0.00 H new TER 641 PRO A 42