USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 458 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 50 ASN : amide:sc= -3 K(o=-2.3,f=-4.5) USER MOD Set 1.2: A 52 THR OG1 : rot -87:sc= 0.647 USER MOD Set 2.1: A 41 SER OG : rot -71:sc= 0.348 USER MOD Set 2.2: A 75 SER OG : rot 180:sc= -0.401 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 51 ASN : amide:sc= -0.0839 X(o=-0.084,f=0) USER MOD Single : A 55 THR OG1 : rot 156:sc= 0.438 USER MOD Single : A 56 ASN : amide:sc= -0.51 K(o=-0.51,f=-4.8!) USER MOD Single : A 58 HIS : no HE2:sc= -2.45 K(o=-2.5,f=-4.3!) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 71 THR OG1 : rot 39:sc= 0.201 USER MOD Single : A 72 THR OG1 : rot 36:sc= 0.392 USER MOD Single : A 78 MET CE :methyl -111:sc= -1.76 (180deg=-5.73!) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot -90:sc= -1.11 USER MOD Single : A 101 CYS SG : rot 27:sc= 0.217 USER MOD Single : A 104 THR OG1 : rot 180:sc= -0.903 USER MOD Single : A 105 ASN : amide:sc= -0.763 K(o=-0.76,f=-1.9) USER MOD Single : A 108 ASN : amide:sc= -4.14 K(o=-4.1,f=-10!) USER MOD Single : A 109 GLN : amide:sc= -0.148 X(o=-0.15,f=-0.16) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 112 GLN : amide:sc= -0.0953 X(o=-0.095,f=-3.2e-05) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 84 N PRO A 34 86.314 18.714 -5.312 1.00 0.00 N ATOM 85 CA PRO A 34 85.693 17.350 -5.414 1.00 0.00 C ATOM 86 C PRO A 34 86.169 16.615 -6.677 1.00 0.00 C ATOM 87 O PRO A 34 86.390 17.230 -7.706 1.00 0.00 O ATOM 88 CB PRO A 34 84.193 17.657 -5.497 1.00 0.00 C ATOM 89 CG PRO A 34 84.066 18.987 -4.844 1.00 0.00 C ATOM 90 CD PRO A 34 85.265 19.757 -5.301 1.00 0.00 C ATOM 0 HA PRO A 34 85.956 16.700 -4.580 1.00 0.00 H new ATOM 0 HB2 PRO A 34 83.847 17.684 -6.530 1.00 0.00 H new ATOM 0 HB3 PRO A 34 83.601 16.900 -4.982 1.00 0.00 H new ATOM 0 HG2 PRO A 34 83.142 19.484 -5.138 1.00 0.00 H new ATOM 0 HG3 PRO A 34 84.047 18.894 -3.758 1.00 0.00 H new ATOM 0 HD2 PRO A 34 85.116 20.196 -6.287 1.00 0.00 H new ATOM 0 HD3 PRO A 34 85.509 20.574 -4.622 1.00 0.00 H new ATOM 98 N PHE A 35 86.325 15.309 -6.597 1.00 0.00 N ATOM 99 CA PHE A 35 86.793 14.517 -7.780 1.00 0.00 C ATOM 100 C PHE A 35 86.255 13.077 -7.719 1.00 0.00 C ATOM 101 O PHE A 35 86.989 12.120 -7.903 1.00 0.00 O ATOM 102 CB PHE A 35 88.328 14.552 -7.699 1.00 0.00 C ATOM 103 CG PHE A 35 88.904 13.903 -6.456 1.00 0.00 C ATOM 104 CD1 PHE A 35 88.970 14.632 -5.229 1.00 0.00 C ATOM 105 CD2 PHE A 35 89.386 12.557 -6.514 1.00 0.00 C ATOM 106 CE1 PHE A 35 89.517 14.017 -4.061 1.00 0.00 C ATOM 107 CE2 PHE A 35 89.932 11.942 -5.344 1.00 0.00 C ATOM 108 CZ PHE A 35 89.998 12.673 -4.117 1.00 0.00 C ATOM 0 H PHE A 35 86.146 14.758 -5.757 1.00 0.00 H new ATOM 0 HA PHE A 35 86.433 14.929 -8.723 1.00 0.00 H new ATOM 0 HB2 PHE A 35 88.738 14.053 -8.578 1.00 0.00 H new ATOM 0 HB3 PHE A 35 88.658 15.590 -7.739 1.00 0.00 H new ATOM 0 HD1 PHE A 35 88.606 15.648 -5.184 1.00 0.00 H new ATOM 0 HD2 PHE A 35 89.337 12.006 -7.441 1.00 0.00 H new ATOM 0 HE1 PHE A 35 89.567 14.569 -3.134 1.00 0.00 H new ATOM 0 HE2 PHE A 35 90.294 10.926 -5.387 1.00 0.00 H new ATOM 0 HZ PHE A 35 90.411 12.210 -3.233 1.00 0.00 H new ATOM 118 N LEU A 36 84.974 12.928 -7.466 1.00 0.00 N ATOM 119 CA LEU A 36 84.379 11.571 -7.265 1.00 0.00 C ATOM 120 C LEU A 36 82.861 11.619 -7.456 1.00 0.00 C ATOM 121 O LEU A 36 82.159 12.261 -6.695 1.00 0.00 O ATOM 122 CB LEU A 36 84.725 11.203 -5.821 1.00 0.00 C ATOM 123 CG LEU A 36 84.421 9.724 -5.579 1.00 0.00 C ATOM 124 CD1 LEU A 36 85.456 8.860 -6.303 1.00 0.00 C ATOM 125 CD2 LEU A 36 84.479 9.434 -4.078 1.00 0.00 C ATOM 0 H LEU A 36 84.311 13.699 -7.390 1.00 0.00 H new ATOM 0 HA LEU A 36 84.762 10.842 -7.979 1.00 0.00 H new ATOM 0 HB2 LEU A 36 85.779 11.404 -5.627 1.00 0.00 H new ATOM 0 HB3 LEU A 36 84.150 11.820 -5.131 1.00 0.00 H new ATOM 0 HG LEU A 36 83.426 9.492 -5.960 1.00 0.00 H new ATOM 0 HD11 LEU A 36 85.237 7.807 -6.129 1.00 0.00 H new ATOM 0 HD12 LEU A 36 85.418 9.066 -7.373 1.00 0.00 H new ATOM 0 HD13 LEU A 36 86.452 9.091 -5.924 1.00 0.00 H new ATOM 0 HD21 LEU A 36 84.263 8.380 -3.902 1.00 0.00 H new ATOM 0 HD22 LEU A 36 85.474 9.668 -3.700 1.00 0.00 H new ATOM 0 HD23 LEU A 36 83.741 10.047 -3.560 1.00 0.00 H new ATOM 137 N LYS A 37 82.362 10.947 -8.468 1.00 0.00 N ATOM 138 CA LYS A 37 80.886 10.898 -8.709 1.00 0.00 C ATOM 139 C LYS A 37 80.306 9.584 -8.177 1.00 0.00 C ATOM 140 O LYS A 37 80.840 8.519 -8.435 1.00 0.00 O ATOM 141 CB LYS A 37 80.735 10.970 -10.229 1.00 0.00 C ATOM 142 CG LYS A 37 79.283 11.293 -10.586 1.00 0.00 C ATOM 143 CD LYS A 37 79.132 11.353 -12.107 1.00 0.00 C ATOM 144 CE LYS A 37 77.779 11.970 -12.465 1.00 0.00 C ATOM 145 NZ LYS A 37 77.983 12.589 -13.805 1.00 0.00 N ATOM 0 H LYS A 37 82.922 10.426 -9.143 1.00 0.00 H new ATOM 0 HA LYS A 37 80.357 11.707 -8.204 1.00 0.00 H new ATOM 0 HB2 LYS A 37 81.398 11.734 -10.635 1.00 0.00 H new ATOM 0 HB3 LYS A 37 81.028 10.022 -10.679 1.00 0.00 H new ATOM 0 HG2 LYS A 37 78.619 10.534 -10.174 1.00 0.00 H new ATOM 0 HG3 LYS A 37 78.992 12.246 -10.143 1.00 0.00 H new ATOM 0 HD2 LYS A 37 79.939 11.945 -12.539 1.00 0.00 H new ATOM 0 HD3 LYS A 37 79.210 10.351 -12.530 1.00 0.00 H new ATOM 0 HE2 LYS A 37 76.995 11.213 -12.494 1.00 0.00 H new ATOM 0 HE3 LYS A 37 77.476 12.714 -11.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 77.098 13.034 -14.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 78.730 13.310 -13.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 78.264 11.856 -14.487 1.00 0.00 H new ATOM 159 N CYS A 38 79.220 9.659 -7.438 1.00 0.00 N ATOM 160 CA CYS A 38 78.599 8.425 -6.848 1.00 0.00 C ATOM 161 C CYS A 38 77.176 8.259 -7.386 1.00 0.00 C ATOM 162 O CYS A 38 76.456 9.231 -7.531 1.00 0.00 O ATOM 163 CB CYS A 38 78.547 8.655 -5.330 1.00 0.00 C ATOM 164 SG CYS A 38 80.205 8.926 -4.643 1.00 0.00 S ATOM 0 H CYS A 38 78.734 10.528 -7.217 1.00 0.00 H new ATOM 0 HA CYS A 38 79.169 7.531 -7.101 1.00 0.00 H new ATOM 0 HB2 CYS A 38 77.916 9.517 -5.113 1.00 0.00 H new ATOM 0 HB3 CYS A 38 78.087 7.793 -4.846 1.00 0.00 H new ATOM 169 N TYR A 39 76.773 7.043 -7.680 1.00 0.00 N ATOM 170 CA TYR A 39 75.365 6.792 -8.133 1.00 0.00 C ATOM 171 C TYR A 39 74.437 6.679 -6.921 1.00 0.00 C ATOM 172 O TYR A 39 74.825 6.163 -5.887 1.00 0.00 O ATOM 173 CB TYR A 39 75.405 5.469 -8.901 1.00 0.00 C ATOM 174 CG TYR A 39 74.086 5.100 -9.539 1.00 0.00 C ATOM 175 CD1 TYR A 39 73.785 5.541 -10.864 1.00 0.00 C ATOM 176 CD2 TYR A 39 73.138 4.317 -8.811 1.00 0.00 C ATOM 177 CE1 TYR A 39 72.534 5.194 -11.464 1.00 0.00 C ATOM 178 CE2 TYR A 39 71.888 3.972 -9.411 1.00 0.00 C ATOM 179 CZ TYR A 39 71.585 4.411 -10.739 1.00 0.00 C ATOM 180 OH TYR A 39 70.378 4.078 -11.317 1.00 0.00 O ATOM 0 H TYR A 39 77.361 6.211 -7.625 1.00 0.00 H new ATOM 0 HA TYR A 39 74.988 7.603 -8.756 1.00 0.00 H new ATOM 0 HB2 TYR A 39 76.169 5.531 -9.676 1.00 0.00 H new ATOM 0 HB3 TYR A 39 75.705 4.672 -8.220 1.00 0.00 H new ATOM 0 HD1 TYR A 39 74.501 6.136 -11.412 1.00 0.00 H new ATOM 0 HD2 TYR A 39 73.366 3.986 -7.808 1.00 0.00 H new ATOM 0 HE1 TYR A 39 72.307 5.525 -12.467 1.00 0.00 H new ATOM 0 HE2 TYR A 39 71.171 3.379 -8.862 1.00 0.00 H new ATOM 0 HH TYR A 39 69.851 3.542 -10.688 1.00 0.00 H new ATOM 190 N CYS A 40 73.217 7.160 -7.045 1.00 0.00 N ATOM 191 CA CYS A 40 72.251 7.114 -5.897 1.00 0.00 C ATOM 192 C CYS A 40 71.055 6.214 -6.234 1.00 0.00 C ATOM 193 O CYS A 40 70.524 6.267 -7.330 1.00 0.00 O ATOM 194 CB CYS A 40 71.814 8.573 -5.650 1.00 0.00 C ATOM 195 SG CYS A 40 70.989 9.291 -7.104 1.00 0.00 S ATOM 0 H CYS A 40 72.849 7.584 -7.897 1.00 0.00 H new ATOM 0 HA CYS A 40 72.706 6.691 -5.002 1.00 0.00 H new ATOM 0 HB2 CYS A 40 71.139 8.610 -4.795 1.00 0.00 H new ATOM 0 HB3 CYS A 40 72.686 9.175 -5.394 1.00 0.00 H new ATOM 200 N SER A 41 70.637 5.395 -5.294 1.00 0.00 N ATOM 201 CA SER A 41 69.421 4.547 -5.493 1.00 0.00 C ATOM 202 C SER A 41 68.403 4.828 -4.385 1.00 0.00 C ATOM 203 O SER A 41 68.770 5.021 -3.239 1.00 0.00 O ATOM 204 CB SER A 41 69.924 3.107 -5.408 1.00 0.00 C ATOM 205 OG SER A 41 70.425 2.860 -4.101 1.00 0.00 O ATOM 0 H SER A 41 71.093 5.279 -4.389 1.00 0.00 H new ATOM 0 HA SER A 41 68.925 4.747 -6.443 1.00 0.00 H new ATOM 0 HB2 SER A 41 69.115 2.413 -5.637 1.00 0.00 H new ATOM 0 HB3 SER A 41 70.707 2.939 -6.148 1.00 0.00 H new ATOM 0 HG SER A 41 71.266 3.347 -3.976 1.00 0.00 H new ATOM 211 N GLY A 42 67.133 4.849 -4.724 1.00 0.00 N ATOM 212 CA GLY A 42 66.069 5.114 -3.709 1.00 0.00 C ATOM 213 C GLY A 42 66.087 6.596 -3.322 1.00 0.00 C ATOM 214 O GLY A 42 65.166 7.332 -3.635 1.00 0.00 O ATOM 0 H GLY A 42 66.789 4.692 -5.671 1.00 0.00 H new ATOM 0 HA2 GLY A 42 65.093 4.845 -4.112 1.00 0.00 H new ATOM 0 HA3 GLY A 42 66.232 4.495 -2.827 1.00 0.00 H new ATOM 218 N HIS A 43 67.130 7.032 -2.648 1.00 0.00 N ATOM 219 CA HIS A 43 67.200 8.447 -2.167 1.00 0.00 C ATOM 220 C HIS A 43 68.296 9.214 -2.914 1.00 0.00 C ATOM 221 O HIS A 43 69.448 8.817 -2.916 1.00 0.00 O ATOM 222 CB HIS A 43 67.543 8.339 -0.681 1.00 0.00 C ATOM 223 CG HIS A 43 66.473 7.668 0.135 1.00 0.00 C ATOM 224 ND1 HIS A 43 66.472 6.301 0.372 1.00 0.00 N ATOM 225 CD2 HIS A 43 65.362 8.161 0.776 1.00 0.00 C ATOM 226 CE1 HIS A 43 65.393 6.022 1.125 1.00 0.00 C ATOM 227 NE2 HIS A 43 64.683 7.118 1.401 1.00 0.00 N ATOM 0 H HIS A 43 67.941 6.460 -2.411 1.00 0.00 H new ATOM 0 HA HIS A 43 66.268 8.986 -2.337 1.00 0.00 H new ATOM 0 HB2 HIS A 43 68.474 7.784 -0.571 1.00 0.00 H new ATOM 0 HB3 HIS A 43 67.719 9.339 -0.283 1.00 0.00 H new ATOM 0 HD2 HIS A 43 65.061 9.198 0.793 1.00 0.00 H new ATOM 0 HE1 HIS A 43 65.133 5.031 1.465 1.00 0.00 H new ATOM 0 HE2 HIS A 43 63.827 7.179 1.952 1.00 0.00 H new ATOM 235 N CYS A 44 67.932 10.310 -3.545 1.00 0.00 N ATOM 236 CA CYS A 44 68.944 11.201 -4.194 1.00 0.00 C ATOM 237 C CYS A 44 68.584 12.673 -3.912 1.00 0.00 C ATOM 238 O CYS A 44 67.422 13.023 -4.001 1.00 0.00 O ATOM 239 CB CYS A 44 68.833 10.890 -5.694 1.00 0.00 C ATOM 240 SG CYS A 44 70.434 11.140 -6.506 1.00 0.00 S ATOM 0 H CYS A 44 66.966 10.625 -3.637 1.00 0.00 H new ATOM 0 HA CYS A 44 69.956 11.039 -3.823 1.00 0.00 H new ATOM 0 HB2 CYS A 44 68.502 9.861 -5.836 1.00 0.00 H new ATOM 0 HB3 CYS A 44 68.081 11.533 -6.151 1.00 0.00 H new ATOM 245 N PRO A 45 69.570 13.504 -3.581 1.00 0.00 N ATOM 246 CA PRO A 45 69.270 14.900 -3.136 1.00 0.00 C ATOM 247 C PRO A 45 68.549 15.689 -4.240 1.00 0.00 C ATOM 248 O PRO A 45 68.715 15.418 -5.415 1.00 0.00 O ATOM 249 CB PRO A 45 70.646 15.505 -2.834 1.00 0.00 C ATOM 250 CG PRO A 45 71.632 14.621 -3.525 1.00 0.00 C ATOM 251 CD PRO A 45 71.024 13.249 -3.583 1.00 0.00 C ATOM 0 HA PRO A 45 68.606 14.927 -2.272 1.00 0.00 H new ATOM 0 HB2 PRO A 45 70.713 16.529 -3.201 1.00 0.00 H new ATOM 0 HB3 PRO A 45 70.833 15.538 -1.761 1.00 0.00 H new ATOM 0 HG2 PRO A 45 71.846 14.991 -4.528 1.00 0.00 H new ATOM 0 HG3 PRO A 45 72.578 14.601 -2.984 1.00 0.00 H new ATOM 0 HD2 PRO A 45 71.334 12.712 -4.480 1.00 0.00 H new ATOM 0 HD3 PRO A 45 71.324 12.643 -2.729 1.00 0.00 H new ATOM 259 N ASP A 46 67.754 16.668 -3.857 1.00 0.00 N ATOM 260 CA ASP A 46 66.876 17.389 -4.849 1.00 0.00 C ATOM 261 C ASP A 46 67.709 18.069 -5.944 1.00 0.00 C ATOM 262 O ASP A 46 67.240 18.244 -7.056 1.00 0.00 O ATOM 263 CB ASP A 46 66.112 18.444 -4.040 1.00 0.00 C ATOM 264 CG ASP A 46 65.164 17.750 -3.061 1.00 0.00 C ATOM 265 OD1 ASP A 46 64.031 17.499 -3.440 1.00 0.00 O ATOM 266 OD2 ASP A 46 65.585 17.483 -1.947 1.00 0.00 O ATOM 0 H ASP A 46 67.674 17.001 -2.896 1.00 0.00 H new ATOM 0 HA ASP A 46 66.207 16.692 -5.353 1.00 0.00 H new ATOM 0 HB2 ASP A 46 66.812 19.078 -3.496 1.00 0.00 H new ATOM 0 HB3 ASP A 46 65.548 19.093 -4.710 1.00 0.00 H new ATOM 271 N ASP A 47 68.931 18.448 -5.636 1.00 0.00 N ATOM 272 CA ASP A 47 69.788 19.166 -6.637 1.00 0.00 C ATOM 273 C ASP A 47 70.657 18.187 -7.451 1.00 0.00 C ATOM 274 O ASP A 47 71.590 18.606 -8.117 1.00 0.00 O ATOM 275 CB ASP A 47 70.657 20.137 -5.817 1.00 0.00 C ATOM 276 CG ASP A 47 71.556 19.382 -4.825 1.00 0.00 C ATOM 277 OD1 ASP A 47 71.021 18.656 -4.004 1.00 0.00 O ATOM 278 OD2 ASP A 47 72.763 19.544 -4.907 1.00 0.00 O ATOM 0 H ASP A 47 69.372 18.290 -4.730 1.00 0.00 H new ATOM 0 HA ASP A 47 69.179 19.694 -7.371 1.00 0.00 H new ATOM 0 HB2 ASP A 47 71.274 20.732 -6.490 1.00 0.00 H new ATOM 0 HB3 ASP A 47 70.016 20.832 -5.274 1.00 0.00 H new ATOM 283 N ALA A 48 70.364 16.902 -7.406 1.00 0.00 N ATOM 284 CA ALA A 48 71.257 15.889 -8.058 1.00 0.00 C ATOM 285 C ALA A 48 71.028 15.877 -9.570 1.00 0.00 C ATOM 286 O ALA A 48 70.018 16.359 -10.052 1.00 0.00 O ATOM 287 CB ALA A 48 70.876 14.536 -7.446 1.00 0.00 C ATOM 0 H ALA A 48 69.542 16.514 -6.944 1.00 0.00 H new ATOM 0 HA ALA A 48 72.310 16.117 -7.894 1.00 0.00 H new ATOM 0 HB1 ALA A 48 71.495 13.752 -7.883 1.00 0.00 H new ATOM 0 HB2 ALA A 48 71.036 14.566 -6.368 1.00 0.00 H new ATOM 0 HB3 ALA A 48 69.826 14.326 -7.652 1.00 0.00 H new ATOM 293 N ILE A 49 71.962 15.327 -10.314 1.00 0.00 N ATOM 294 CA ILE A 49 71.857 15.324 -11.811 1.00 0.00 C ATOM 295 C ILE A 49 71.954 13.878 -12.313 1.00 0.00 C ATOM 296 O ILE A 49 72.779 13.121 -11.846 1.00 0.00 O ATOM 297 CB ILE A 49 73.038 16.176 -12.324 1.00 0.00 C ATOM 298 CG1 ILE A 49 72.964 17.598 -11.743 1.00 0.00 C ATOM 299 CG2 ILE A 49 72.990 16.277 -13.855 1.00 0.00 C ATOM 300 CD1 ILE A 49 74.297 18.315 -11.973 1.00 0.00 C ATOM 0 H ILE A 49 72.799 14.876 -9.945 1.00 0.00 H new ATOM 0 HA ILE A 49 70.912 15.733 -12.167 1.00 0.00 H new ATOM 0 HB ILE A 49 73.964 15.695 -12.009 1.00 0.00 H new ATOM 0 HG12 ILE A 49 72.154 18.154 -12.216 1.00 0.00 H new ATOM 0 HG13 ILE A 49 72.741 17.555 -10.677 1.00 0.00 H new ATOM 0 HG21 ILE A 49 73.827 16.880 -14.206 1.00 0.00 H new ATOM 0 HG22 ILE A 49 73.055 15.279 -14.288 1.00 0.00 H new ATOM 0 HG23 ILE A 49 72.053 16.744 -14.160 1.00 0.00 H new ATOM 0 HD11 ILE A 49 74.244 19.323 -11.561 1.00 0.00 H new ATOM 0 HD12 ILE A 49 75.097 17.763 -11.480 1.00 0.00 H new ATOM 0 HD13 ILE A 49 74.501 18.370 -13.042 1.00 0.00 H new ATOM 312 N ASN A 50 71.105 13.506 -13.257 1.00 0.00 N ATOM 313 CA ASN A 50 71.030 12.093 -13.797 1.00 0.00 C ATOM 314 C ASN A 50 71.236 11.013 -12.713 1.00 0.00 C ATOM 315 O ASN A 50 71.939 10.040 -12.917 1.00 0.00 O ATOM 316 CB ASN A 50 72.091 12.007 -14.911 1.00 0.00 C ATOM 317 CG ASN A 50 73.506 12.193 -14.358 1.00 0.00 C ATOM 318 OD1 ASN A 50 74.001 11.357 -13.629 1.00 0.00 O ATOM 319 ND2 ASN A 50 74.187 13.258 -14.681 1.00 0.00 N ATOM 0 H ASN A 50 70.438 14.145 -13.690 1.00 0.00 H new ATOM 0 HA ASN A 50 70.031 11.889 -14.182 1.00 0.00 H new ATOM 0 HB2 ASN A 50 72.019 11.040 -15.409 1.00 0.00 H new ATOM 0 HB3 ASN A 50 71.891 12.769 -15.664 1.00 0.00 H new ATOM 0 HD21 ASN A 50 75.133 13.387 -14.322 1.00 0.00 H new ATOM 0 HD22 ASN A 50 73.774 13.962 -15.293 1.00 0.00 H new ATOM 326 N ASN A 51 70.615 11.194 -11.560 1.00 0.00 N ATOM 327 CA ASN A 51 70.752 10.229 -10.411 1.00 0.00 C ATOM 328 C ASN A 51 72.228 10.017 -10.026 1.00 0.00 C ATOM 329 O ASN A 51 72.664 8.899 -9.795 1.00 0.00 O ATOM 330 CB ASN A 51 70.104 8.914 -10.875 1.00 0.00 C ATOM 331 CG ASN A 51 68.607 9.132 -11.105 1.00 0.00 C ATOM 332 OD1 ASN A 51 68.089 8.818 -12.159 1.00 0.00 O ATOM 333 ND2 ASN A 51 67.883 9.660 -10.155 1.00 0.00 N ATOM 0 H ASN A 51 70.006 11.989 -11.366 1.00 0.00 H new ATOM 0 HA ASN A 51 70.262 10.616 -9.517 1.00 0.00 H new ATOM 0 HB2 ASN A 51 70.577 8.569 -11.794 1.00 0.00 H new ATOM 0 HB3 ASN A 51 70.258 8.137 -10.126 1.00 0.00 H new ATOM 0 HD21 ASN A 51 66.884 9.809 -10.298 1.00 0.00 H new ATOM 0 HD22 ASN A 51 68.316 9.924 -9.270 1.00 0.00 H new ATOM 340 N THR A 52 72.992 11.085 -9.957 1.00 0.00 N ATOM 341 CA THR A 52 74.382 11.002 -9.403 1.00 0.00 C ATOM 342 C THR A 52 74.690 12.238 -8.553 1.00 0.00 C ATOM 343 O THR A 52 74.022 13.253 -8.664 1.00 0.00 O ATOM 344 CB THR A 52 75.311 10.952 -10.621 1.00 0.00 C ATOM 345 OG1 THR A 52 75.073 12.086 -11.442 1.00 0.00 O ATOM 346 CG2 THR A 52 75.057 9.671 -11.421 1.00 0.00 C ATOM 0 H THR A 52 72.709 12.016 -10.263 1.00 0.00 H new ATOM 0 HA THR A 52 74.508 10.129 -8.762 1.00 0.00 H new ATOM 0 HB THR A 52 76.347 10.958 -10.284 1.00 0.00 H new ATOM 0 HG1 THR A 52 74.351 11.887 -12.074 1.00 0.00 H new ATOM 0 HG21 THR A 52 75.721 9.644 -12.285 1.00 0.00 H new ATOM 0 HG22 THR A 52 75.248 8.804 -10.789 1.00 0.00 H new ATOM 0 HG23 THR A 52 74.021 9.653 -11.759 1.00 0.00 H new ATOM 354 N CYS A 53 75.699 12.150 -7.714 1.00 0.00 N ATOM 355 CA CYS A 53 76.090 13.311 -6.851 1.00 0.00 C ATOM 356 C CYS A 53 77.617 13.434 -6.767 1.00 0.00 C ATOM 357 O CYS A 53 78.336 12.514 -7.114 1.00 0.00 O ATOM 358 CB CYS A 53 75.467 13.049 -5.463 1.00 0.00 C ATOM 359 SG CYS A 53 76.050 11.481 -4.746 1.00 0.00 S ATOM 0 H CYS A 53 76.272 11.315 -7.591 1.00 0.00 H new ATOM 0 HA CYS A 53 75.729 14.253 -7.263 1.00 0.00 H new ATOM 0 HB2 CYS A 53 75.716 13.871 -4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 53 74.381 13.027 -5.550 1.00 0.00 H new ATOM 364 N ILE A 54 78.099 14.563 -6.304 1.00 0.00 N ATOM 365 CA ILE A 54 79.575 14.825 -6.273 1.00 0.00 C ATOM 366 C ILE A 54 80.047 14.865 -4.812 1.00 0.00 C ATOM 367 O ILE A 54 79.439 15.518 -3.982 1.00 0.00 O ATOM 368 CB ILE A 54 79.757 16.196 -6.962 1.00 0.00 C ATOM 369 CG1 ILE A 54 79.247 16.136 -8.409 1.00 0.00 C ATOM 370 CG2 ILE A 54 81.238 16.596 -6.987 1.00 0.00 C ATOM 371 CD1 ILE A 54 79.089 17.555 -8.957 1.00 0.00 C ATOM 0 H ILE A 54 77.525 15.324 -5.941 1.00 0.00 H new ATOM 0 HA ILE A 54 80.158 14.055 -6.778 1.00 0.00 H new ATOM 0 HB ILE A 54 79.187 16.932 -6.395 1.00 0.00 H new ATOM 0 HG12 ILE A 54 79.945 15.572 -9.028 1.00 0.00 H new ATOM 0 HG13 ILE A 54 78.292 15.612 -8.447 1.00 0.00 H new ATOM 0 HG21 ILE A 54 81.345 17.564 -7.476 1.00 0.00 H new ATOM 0 HG22 ILE A 54 81.614 16.662 -5.966 1.00 0.00 H new ATOM 0 HG23 ILE A 54 81.808 15.847 -7.536 1.00 0.00 H new ATOM 0 HD11 ILE A 54 78.727 17.510 -9.984 1.00 0.00 H new ATOM 0 HD12 ILE A 54 78.374 18.104 -8.344 1.00 0.00 H new ATOM 0 HD13 ILE A 54 80.053 18.063 -8.934 1.00 0.00 H new ATOM 383 N THR A 55 81.122 14.173 -4.504 1.00 0.00 N ATOM 384 CA THR A 55 81.642 14.151 -3.097 1.00 0.00 C ATOM 385 C THR A 55 83.175 14.204 -3.075 1.00 0.00 C ATOM 386 O THR A 55 83.829 13.782 -4.014 1.00 0.00 O ATOM 387 CB THR A 55 81.121 12.839 -2.480 1.00 0.00 C ATOM 388 OG1 THR A 55 81.572 12.745 -1.138 1.00 0.00 O ATOM 389 CG2 THR A 55 81.615 11.614 -3.267 1.00 0.00 C ATOM 0 H THR A 55 81.663 13.621 -5.170 1.00 0.00 H new ATOM 0 HA THR A 55 81.302 15.019 -2.531 1.00 0.00 H new ATOM 0 HB THR A 55 80.032 12.852 -2.517 1.00 0.00 H new ATOM 0 HG1 THR A 55 80.971 12.160 -0.631 1.00 0.00 H new ATOM 0 HG21 THR A 55 81.229 10.705 -2.805 1.00 0.00 H new ATOM 0 HG22 THR A 55 81.262 11.676 -4.296 1.00 0.00 H new ATOM 0 HG23 THR A 55 82.705 11.591 -3.258 1.00 0.00 H new ATOM 397 N ASN A 56 83.741 14.724 -2.009 1.00 0.00 N ATOM 398 CA ASN A 56 85.214 14.579 -1.770 1.00 0.00 C ATOM 399 C ASN A 56 85.482 13.609 -0.611 1.00 0.00 C ATOM 400 O ASN A 56 86.468 13.740 0.093 1.00 0.00 O ATOM 401 CB ASN A 56 85.735 15.992 -1.441 1.00 0.00 C ATOM 402 CG ASN A 56 85.010 16.600 -0.227 1.00 0.00 C ATOM 403 OD1 ASN A 56 84.357 15.907 0.530 1.00 0.00 O ATOM 404 ND2 ASN A 56 85.099 17.885 -0.012 1.00 0.00 N ATOM 0 H ASN A 56 83.241 15.246 -1.290 1.00 0.00 H new ATOM 0 HA ASN A 56 85.721 14.168 -2.643 1.00 0.00 H new ATOM 0 HB2 ASN A 56 86.805 15.947 -1.240 1.00 0.00 H new ATOM 0 HB3 ASN A 56 85.600 16.640 -2.307 1.00 0.00 H new ATOM 0 HD21 ASN A 56 84.622 18.303 0.787 1.00 0.00 H new ATOM 0 HD22 ASN A 56 85.645 18.471 -0.643 1.00 0.00 H new ATOM 411 N GLY A 57 84.608 12.643 -0.414 1.00 0.00 N ATOM 412 CA GLY A 57 84.828 11.601 0.638 1.00 0.00 C ATOM 413 C GLY A 57 84.807 10.216 -0.012 1.00 0.00 C ATOM 414 O GLY A 57 85.809 9.757 -0.532 1.00 0.00 O ATOM 0 H GLY A 57 83.744 12.535 -0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 57 85.783 11.767 1.137 1.00 0.00 H new ATOM 0 HA3 GLY A 57 84.053 11.669 1.402 1.00 0.00 H new ATOM 418 N HIS A 58 83.670 9.556 0.019 1.00 0.00 N ATOM 419 CA HIS A 58 83.531 8.227 -0.653 1.00 0.00 C ATOM 420 C HIS A 58 82.126 8.089 -1.240 1.00 0.00 C ATOM 421 O HIS A 58 81.262 8.911 -0.995 1.00 0.00 O ATOM 422 CB HIS A 58 83.735 7.176 0.446 1.00 0.00 C ATOM 423 CG HIS A 58 85.067 7.254 1.141 1.00 0.00 C ATOM 424 ND1 HIS A 58 86.079 6.341 0.893 1.00 0.00 N ATOM 425 CD2 HIS A 58 85.566 8.120 2.084 1.00 0.00 C ATOM 426 CE1 HIS A 58 87.126 6.673 1.669 1.00 0.00 C ATOM 427 NE2 HIS A 58 86.867 7.751 2.415 1.00 0.00 N ATOM 0 H HIS A 58 82.826 9.887 0.487 1.00 0.00 H new ATOM 0 HA HIS A 58 84.250 8.110 -1.464 1.00 0.00 H new ATOM 0 HB2 HIS A 58 82.945 7.286 1.188 1.00 0.00 H new ATOM 0 HB3 HIS A 58 83.625 6.184 0.008 1.00 0.00 H new ATOM 0 HD1 HIS A 58 86.038 5.559 0.240 1.00 0.00 H new ATOM 0 HD2 HIS A 58 85.031 8.959 2.504 1.00 0.00 H new ATOM 0 HE1 HIS A 58 88.062 6.134 1.687 1.00 0.00 H new ATOM 435 N CYS A 59 81.904 7.056 -2.017 1.00 0.00 N ATOM 436 CA CYS A 59 80.506 6.640 -2.353 1.00 0.00 C ATOM 437 C CYS A 59 80.068 5.583 -1.341 1.00 0.00 C ATOM 438 O CYS A 59 80.850 4.718 -0.984 1.00 0.00 O ATOM 439 CB CYS A 59 80.556 6.025 -3.762 1.00 0.00 C ATOM 440 SG CYS A 59 81.193 7.205 -4.989 1.00 0.00 S ATOM 0 H CYS A 59 82.635 6.480 -2.435 1.00 0.00 H new ATOM 0 HA CYS A 59 79.808 7.476 -2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 59 81.188 5.137 -3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 59 79.557 5.701 -4.053 1.00 0.00 H new ATOM 445 N PHE A 60 78.838 5.645 -0.876 1.00 0.00 N ATOM 446 CA PHE A 60 78.364 4.653 0.142 1.00 0.00 C ATOM 447 C PHE A 60 77.031 4.027 -0.293 1.00 0.00 C ATOM 448 O PHE A 60 76.241 4.652 -0.980 1.00 0.00 O ATOM 449 CB PHE A 60 78.240 5.439 1.467 1.00 0.00 C ATOM 450 CG PHE A 60 77.010 6.317 1.606 1.00 0.00 C ATOM 451 CD1 PHE A 60 75.815 5.774 2.173 1.00 0.00 C ATOM 452 CD2 PHE A 60 77.038 7.679 1.173 1.00 0.00 C ATOM 453 CE1 PHE A 60 74.649 6.590 2.308 1.00 0.00 C ATOM 454 CE2 PHE A 60 75.873 8.496 1.309 1.00 0.00 C ATOM 455 CZ PHE A 60 74.680 7.953 1.877 1.00 0.00 C ATOM 0 H PHE A 60 78.146 6.339 -1.158 1.00 0.00 H new ATOM 0 HA PHE A 60 79.055 3.818 0.257 1.00 0.00 H new ATOM 0 HB2 PHE A 60 78.248 4.726 2.292 1.00 0.00 H new ATOM 0 HB3 PHE A 60 79.124 6.066 1.579 1.00 0.00 H new ATOM 0 HD1 PHE A 60 75.793 4.745 2.500 1.00 0.00 H new ATOM 0 HD2 PHE A 60 77.939 8.091 0.743 1.00 0.00 H new ATOM 0 HE1 PHE A 60 73.747 6.178 2.735 1.00 0.00 H new ATOM 0 HE2 PHE A 60 75.895 9.525 0.982 1.00 0.00 H new ATOM 0 HZ PHE A 60 73.801 8.572 1.981 1.00 0.00 H new ATOM 465 N ALA A 61 76.794 2.801 0.111 1.00 0.00 N ATOM 466 CA ALA A 61 75.488 2.134 -0.167 1.00 0.00 C ATOM 467 C ALA A 61 75.194 1.114 0.933 1.00 0.00 C ATOM 468 O ALA A 61 76.096 0.466 1.436 1.00 0.00 O ATOM 469 CB ALA A 61 75.672 1.437 -1.516 1.00 0.00 C ATOM 0 H ALA A 61 77.462 2.229 0.628 1.00 0.00 H new ATOM 0 HA ALA A 61 74.654 2.836 -0.192 1.00 0.00 H new ATOM 0 HB1 ALA A 61 74.750 0.923 -1.789 1.00 0.00 H new ATOM 0 HB2 ALA A 61 75.913 2.178 -2.278 1.00 0.00 H new ATOM 0 HB3 ALA A 61 76.484 0.713 -1.444 1.00 0.00 H new ATOM 475 N ILE A 62 73.942 0.972 1.302 1.00 0.00 N ATOM 476 CA ILE A 62 73.586 0.134 2.487 1.00 0.00 C ATOM 477 C ILE A 62 72.266 -0.619 2.235 1.00 0.00 C ATOM 478 O ILE A 62 71.399 -0.142 1.522 1.00 0.00 O ATOM 479 CB ILE A 62 73.477 1.127 3.664 1.00 0.00 C ATOM 480 CG1 ILE A 62 73.193 0.365 4.964 1.00 0.00 C ATOM 481 CG2 ILE A 62 72.360 2.152 3.422 1.00 0.00 C ATOM 482 CD1 ILE A 62 73.451 1.281 6.161 1.00 0.00 C ATOM 0 H ILE A 62 73.149 1.404 0.829 1.00 0.00 H new ATOM 0 HA ILE A 62 74.328 -0.636 2.696 1.00 0.00 H new ATOM 0 HB ILE A 62 74.425 1.659 3.745 1.00 0.00 H new ATOM 0 HG12 ILE A 62 72.160 0.017 4.975 1.00 0.00 H new ATOM 0 HG13 ILE A 62 73.828 -0.519 5.026 1.00 0.00 H new ATOM 0 HG21 ILE A 62 72.307 2.838 4.267 1.00 0.00 H new ATOM 0 HG22 ILE A 62 72.572 2.713 2.512 1.00 0.00 H new ATOM 0 HG23 ILE A 62 71.407 1.633 3.315 1.00 0.00 H new ATOM 0 HD11 ILE A 62 73.249 0.738 7.085 1.00 0.00 H new ATOM 0 HD12 ILE A 62 74.491 1.607 6.152 1.00 0.00 H new ATOM 0 HD13 ILE A 62 72.797 2.151 6.101 1.00 0.00 H new ATOM 494 N ILE A 63 72.129 -1.788 2.819 1.00 0.00 N ATOM 495 CA ILE A 63 70.868 -2.584 2.686 1.00 0.00 C ATOM 496 C ILE A 63 70.451 -3.116 4.068 1.00 0.00 C ATOM 497 O ILE A 63 71.292 -3.452 4.882 1.00 0.00 O ATOM 498 CB ILE A 63 71.201 -3.724 1.697 1.00 0.00 C ATOM 499 CG1 ILE A 63 69.963 -4.602 1.473 1.00 0.00 C ATOM 500 CG2 ILE A 63 72.344 -4.601 2.231 1.00 0.00 C ATOM 501 CD1 ILE A 63 70.124 -5.409 0.183 1.00 0.00 C ATOM 0 H ILE A 63 72.850 -2.229 3.390 1.00 0.00 H new ATOM 0 HA ILE A 63 70.029 -1.995 2.316 1.00 0.00 H new ATOM 0 HB ILE A 63 71.512 -3.271 0.756 1.00 0.00 H new ATOM 0 HG12 ILE A 63 69.826 -5.276 2.319 1.00 0.00 H new ATOM 0 HG13 ILE A 63 69.070 -3.979 1.414 1.00 0.00 H new ATOM 0 HG21 ILE A 63 72.558 -5.395 1.516 1.00 0.00 H new ATOM 0 HG22 ILE A 63 73.236 -3.990 2.372 1.00 0.00 H new ATOM 0 HG23 ILE A 63 72.050 -5.041 3.184 1.00 0.00 H new ATOM 0 HD11 ILE A 63 69.242 -6.030 0.030 1.00 0.00 H new ATOM 0 HD12 ILE A 63 70.239 -4.728 -0.660 1.00 0.00 H new ATOM 0 HD13 ILE A 63 71.006 -6.044 0.259 1.00 0.00 H new ATOM 513 N GLU A 64 69.165 -3.199 4.319 1.00 0.00 N ATOM 514 CA GLU A 64 68.665 -3.479 5.702 1.00 0.00 C ATOM 515 C GLU A 64 67.354 -4.265 5.630 1.00 0.00 C ATOM 516 O GLU A 64 66.554 -4.056 4.734 1.00 0.00 O ATOM 517 CB GLU A 64 68.426 -2.106 6.340 1.00 0.00 C ATOM 518 CG GLU A 64 69.752 -1.359 6.495 1.00 0.00 C ATOM 519 CD GLU A 64 69.544 -0.124 7.377 1.00 0.00 C ATOM 520 OE1 GLU A 64 68.889 -0.251 8.398 1.00 0.00 O ATOM 521 OE2 GLU A 64 70.045 0.929 7.013 1.00 0.00 O ATOM 0 H GLU A 64 68.434 -3.083 3.617 1.00 0.00 H new ATOM 0 HA GLU A 64 69.373 -4.073 6.280 1.00 0.00 H new ATOM 0 HB2 GLU A 64 67.742 -1.524 5.723 1.00 0.00 H new ATOM 0 HB3 GLU A 64 67.952 -2.227 7.314 1.00 0.00 H new ATOM 0 HG2 GLU A 64 70.501 -2.014 6.940 1.00 0.00 H new ATOM 0 HG3 GLU A 64 70.130 -1.061 5.517 1.00 0.00 H new ATOM 528 N GLU A 65 67.136 -5.161 6.568 1.00 0.00 N ATOM 529 CA GLU A 65 65.914 -6.022 6.540 1.00 0.00 C ATOM 530 C GLU A 65 64.871 -5.491 7.532 1.00 0.00 C ATOM 531 O GLU A 65 65.106 -5.464 8.728 1.00 0.00 O ATOM 532 CB GLU A 65 66.418 -7.408 6.958 1.00 0.00 C ATOM 533 CG GLU A 65 65.289 -8.448 6.854 1.00 0.00 C ATOM 534 CD GLU A 65 64.519 -8.539 8.179 1.00 0.00 C ATOM 535 OE1 GLU A 65 65.135 -8.384 9.223 1.00 0.00 O ATOM 536 OE2 GLU A 65 63.324 -8.776 8.126 1.00 0.00 O ATOM 0 H GLU A 65 67.760 -5.331 7.357 1.00 0.00 H new ATOM 0 HA GLU A 65 65.429 -6.041 5.564 1.00 0.00 H new ATOM 0 HB2 GLU A 65 67.253 -7.704 6.323 1.00 0.00 H new ATOM 0 HB3 GLU A 65 66.793 -7.371 7.981 1.00 0.00 H new ATOM 0 HG2 GLU A 65 64.608 -8.174 6.048 1.00 0.00 H new ATOM 0 HG3 GLU A 65 65.706 -9.423 6.601 1.00 0.00 H new ATOM 543 N ASP A 66 63.728 -5.075 7.033 1.00 0.00 N ATOM 544 CA ASP A 66 62.686 -4.444 7.910 1.00 0.00 C ATOM 545 C ASP A 66 61.774 -5.516 8.521 1.00 0.00 C ATOM 546 O ASP A 66 61.885 -6.684 8.201 1.00 0.00 O ATOM 547 CB ASP A 66 61.894 -3.479 7.006 1.00 0.00 C ATOM 548 CG ASP A 66 61.224 -4.224 5.841 1.00 0.00 C ATOM 549 OD1 ASP A 66 60.397 -5.080 6.108 1.00 0.00 O ATOM 550 OD2 ASP A 66 61.553 -3.923 4.706 1.00 0.00 O ATOM 0 H ASP A 66 63.471 -5.146 6.049 1.00 0.00 H new ATOM 0 HA ASP A 66 63.135 -3.910 8.747 1.00 0.00 H new ATOM 0 HB2 ASP A 66 61.135 -2.966 7.596 1.00 0.00 H new ATOM 0 HB3 ASP A 66 62.564 -2.714 6.613 1.00 0.00 H new ATOM 555 N ASP A 67 60.870 -5.116 9.389 1.00 0.00 N ATOM 556 CA ASP A 67 60.040 -6.109 10.160 1.00 0.00 C ATOM 557 C ASP A 67 59.198 -7.001 9.231 1.00 0.00 C ATOM 558 O ASP A 67 58.732 -8.048 9.647 1.00 0.00 O ATOM 559 CB ASP A 67 59.121 -5.275 11.063 1.00 0.00 C ATOM 560 CG ASP A 67 58.459 -6.186 12.100 1.00 0.00 C ATOM 561 OD1 ASP A 67 59.084 -6.446 13.114 1.00 0.00 O ATOM 562 OD2 ASP A 67 57.340 -6.606 11.860 1.00 0.00 O ATOM 0 H ASP A 67 60.669 -4.138 9.599 1.00 0.00 H new ATOM 0 HA ASP A 67 60.682 -6.781 10.729 1.00 0.00 H new ATOM 0 HB2 ASP A 67 59.695 -4.495 11.563 1.00 0.00 H new ATOM 0 HB3 ASP A 67 58.360 -4.776 10.463 1.00 0.00 H new ATOM 567 N GLN A 68 59.001 -6.602 7.990 1.00 0.00 N ATOM 568 CA GLN A 68 58.220 -7.448 7.026 1.00 0.00 C ATOM 569 C GLN A 68 59.135 -8.376 6.206 1.00 0.00 C ATOM 570 O GLN A 68 58.650 -9.257 5.518 1.00 0.00 O ATOM 571 CB GLN A 68 57.508 -6.455 6.106 1.00 0.00 C ATOM 572 CG GLN A 68 56.386 -5.756 6.877 1.00 0.00 C ATOM 573 CD GLN A 68 55.699 -4.734 5.970 1.00 0.00 C ATOM 574 OE1 GLN A 68 56.347 -4.066 5.186 1.00 0.00 O ATOM 575 NE2 GLN A 68 54.406 -4.580 6.042 1.00 0.00 N ATOM 0 H GLN A 68 59.349 -5.724 7.605 1.00 0.00 H new ATOM 0 HA GLN A 68 57.525 -8.101 7.553 1.00 0.00 H new ATOM 0 HB2 GLN A 68 58.218 -5.719 5.730 1.00 0.00 H new ATOM 0 HB3 GLN A 68 57.099 -6.975 5.240 1.00 0.00 H new ATOM 0 HG2 GLN A 68 55.661 -6.490 7.229 1.00 0.00 H new ATOM 0 HG3 GLN A 68 56.791 -5.260 7.759 1.00 0.00 H new ATOM 0 HE21 GLN A 68 53.862 -5.139 6.699 1.00 0.00 H new ATOM 0 HE22 GLN A 68 53.939 -3.900 5.442 1.00 0.00 H new ATOM 584 N GLY A 69 60.440 -8.191 6.270 1.00 0.00 N ATOM 585 CA GLY A 69 61.386 -9.103 5.551 1.00 0.00 C ATOM 586 C GLY A 69 61.661 -8.599 4.124 1.00 0.00 C ATOM 587 O GLY A 69 62.089 -9.367 3.279 1.00 0.00 O ATOM 0 H GLY A 69 60.888 -7.440 6.795 1.00 0.00 H new ATOM 0 HA2 GLY A 69 62.323 -9.170 6.104 1.00 0.00 H new ATOM 0 HA3 GLY A 69 60.967 -10.109 5.511 1.00 0.00 H new ATOM 591 N GLU A 70 61.422 -7.332 3.848 1.00 0.00 N ATOM 592 CA GLU A 70 61.887 -6.730 2.559 1.00 0.00 C ATOM 593 C GLU A 70 63.209 -5.992 2.779 1.00 0.00 C ATOM 594 O GLU A 70 63.431 -5.419 3.831 1.00 0.00 O ATOM 595 CB GLU A 70 60.785 -5.748 2.154 1.00 0.00 C ATOM 596 CG GLU A 70 59.516 -6.524 1.793 1.00 0.00 C ATOM 597 CD GLU A 70 58.440 -5.547 1.314 1.00 0.00 C ATOM 598 OE1 GLU A 70 58.390 -5.286 0.123 1.00 0.00 O ATOM 599 OE2 GLU A 70 57.684 -5.076 2.148 1.00 0.00 O ATOM 0 H GLU A 70 60.923 -6.691 4.465 1.00 0.00 H new ATOM 0 HA GLU A 70 62.060 -7.481 1.788 1.00 0.00 H new ATOM 0 HB2 GLU A 70 60.581 -5.057 2.972 1.00 0.00 H new ATOM 0 HB3 GLU A 70 61.112 -5.149 1.304 1.00 0.00 H new ATOM 0 HG2 GLU A 70 59.733 -7.254 1.013 1.00 0.00 H new ATOM 0 HG3 GLU A 70 59.158 -7.080 2.659 1.00 0.00 H new ATOM 606 N THR A 71 64.080 -6.007 1.794 1.00 0.00 N ATOM 607 CA THR A 71 65.384 -5.282 1.913 1.00 0.00 C ATOM 608 C THR A 71 65.274 -3.888 1.291 1.00 0.00 C ATOM 609 O THR A 71 64.830 -3.741 0.166 1.00 0.00 O ATOM 610 CB THR A 71 66.397 -6.131 1.139 1.00 0.00 C ATOM 611 OG1 THR A 71 65.841 -6.521 -0.110 1.00 0.00 O ATOM 612 CG2 THR A 71 66.747 -7.376 1.956 1.00 0.00 C ATOM 0 H THR A 71 63.940 -6.494 0.909 1.00 0.00 H new ATOM 0 HA THR A 71 65.680 -5.148 2.953 1.00 0.00 H new ATOM 0 HB THR A 71 67.300 -5.546 0.963 1.00 0.00 H new ATOM 0 HG1 THR A 71 65.328 -5.776 -0.487 1.00 0.00 H new ATOM 0 HG21 THR A 71 67.468 -7.981 1.406 1.00 0.00 H new ATOM 0 HG22 THR A 71 67.179 -7.075 2.911 1.00 0.00 H new ATOM 0 HG23 THR A 71 65.844 -7.960 2.134 1.00 0.00 H new ATOM 620 N THR A 72 65.676 -2.871 2.021 1.00 0.00 N ATOM 621 CA THR A 72 65.639 -1.475 1.487 1.00 0.00 C ATOM 622 C THR A 72 67.020 -1.069 0.960 1.00 0.00 C ATOM 623 O THR A 72 67.981 -1.022 1.707 1.00 0.00 O ATOM 624 CB THR A 72 65.242 -0.601 2.677 1.00 0.00 C ATOM 625 OG1 THR A 72 66.050 -0.933 3.799 1.00 0.00 O ATOM 626 CG2 THR A 72 63.770 -0.840 3.017 1.00 0.00 C ATOM 0 H THR A 72 66.031 -2.953 2.974 1.00 0.00 H new ATOM 0 HA THR A 72 64.940 -1.373 0.657 1.00 0.00 H new ATOM 0 HB THR A 72 65.389 0.449 2.423 1.00 0.00 H new ATOM 0 HG1 THR A 72 66.954 -1.159 3.496 1.00 0.00 H new ATOM 0 HG21 THR A 72 63.487 -0.217 3.865 1.00 0.00 H new ATOM 0 HG22 THR A 72 63.152 -0.584 2.157 1.00 0.00 H new ATOM 0 HG23 THR A 72 63.621 -1.889 3.272 1.00 0.00 H new ATOM 634 N LEU A 73 67.111 -0.778 -0.319 1.00 0.00 N ATOM 635 CA LEU A 73 68.417 -0.363 -0.924 1.00 0.00 C ATOM 636 C LEU A 73 68.498 1.163 -1.018 1.00 0.00 C ATOM 637 O LEU A 73 67.613 1.800 -1.561 1.00 0.00 O ATOM 638 CB LEU A 73 68.419 -0.980 -2.324 1.00 0.00 C ATOM 639 CG LEU A 73 68.677 -2.484 -2.220 1.00 0.00 C ATOM 640 CD1 LEU A 73 68.154 -3.181 -3.477 1.00 0.00 C ATOM 641 CD2 LEU A 73 70.181 -2.734 -2.091 1.00 0.00 C ATOM 0 H LEU A 73 66.329 -0.811 -0.973 1.00 0.00 H new ATOM 0 HA LEU A 73 69.268 -0.692 -0.328 1.00 0.00 H new ATOM 0 HB2 LEU A 73 67.463 -0.798 -2.814 1.00 0.00 H new ATOM 0 HB3 LEU A 73 69.187 -0.510 -2.939 1.00 0.00 H new ATOM 0 HG LEU A 73 68.163 -2.880 -1.344 1.00 0.00 H new ATOM 0 HD11 LEU A 73 68.338 -4.253 -3.402 1.00 0.00 H new ATOM 0 HD12 LEU A 73 67.083 -3.003 -3.573 1.00 0.00 H new ATOM 0 HD13 LEU A 73 68.668 -2.785 -4.353 1.00 0.00 H new ATOM 0 HD21 LEU A 73 70.367 -3.805 -2.017 1.00 0.00 H new ATOM 0 HD22 LEU A 73 70.692 -2.337 -2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 73 70.557 -2.238 -1.196 1.00 0.00 H new ATOM 653 N ALA A 74 69.553 1.743 -0.489 1.00 0.00 N ATOM 654 CA ALA A 74 69.773 3.216 -0.640 1.00 0.00 C ATOM 655 C ALA A 74 71.267 3.529 -0.763 1.00 0.00 C ATOM 656 O ALA A 74 72.090 2.893 -0.129 1.00 0.00 O ATOM 657 CB ALA A 74 69.203 3.838 0.633 1.00 0.00 C ATOM 0 H ALA A 74 70.273 1.255 0.043 1.00 0.00 H new ATOM 0 HA ALA A 74 69.294 3.607 -1.538 1.00 0.00 H new ATOM 0 HB1 ALA A 74 69.328 4.920 0.597 1.00 0.00 H new ATOM 0 HB2 ALA A 74 68.143 3.597 0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 74 69.731 3.441 1.500 1.00 0.00 H new ATOM 663 N SER A 75 71.609 4.501 -1.576 1.00 0.00 N ATOM 664 CA SER A 75 73.034 4.940 -1.703 1.00 0.00 C ATOM 665 C SER A 75 73.093 6.457 -1.905 1.00 0.00 C ATOM 666 O SER A 75 72.084 7.084 -2.175 1.00 0.00 O ATOM 667 CB SER A 75 73.578 4.203 -2.928 1.00 0.00 C ATOM 668 OG SER A 75 72.883 4.639 -4.088 1.00 0.00 O ATOM 0 H SER A 75 70.952 5.014 -2.164 1.00 0.00 H new ATOM 0 HA SER A 75 73.620 4.714 -0.812 1.00 0.00 H new ATOM 0 HB2 SER A 75 74.646 4.394 -3.037 1.00 0.00 H new ATOM 0 HB3 SER A 75 73.458 3.127 -2.802 1.00 0.00 H new ATOM 0 HG SER A 75 73.231 4.169 -4.874 1.00 0.00 H new ATOM 674 N GLY A 76 74.264 7.042 -1.775 1.00 0.00 N ATOM 675 CA GLY A 76 74.405 8.520 -1.958 1.00 0.00 C ATOM 676 C GLY A 76 75.857 8.950 -1.727 1.00 0.00 C ATOM 677 O GLY A 76 76.756 8.128 -1.692 1.00 0.00 O ATOM 0 H GLY A 76 75.130 6.554 -1.549 1.00 0.00 H new ATOM 0 HA2 GLY A 76 74.092 8.800 -2.964 1.00 0.00 H new ATOM 0 HA3 GLY A 76 73.749 9.043 -1.262 1.00 0.00 H new ATOM 681 N CYS A 77 76.078 10.238 -1.567 1.00 0.00 N ATOM 682 CA CYS A 77 77.468 10.776 -1.418 1.00 0.00 C ATOM 683 C CYS A 77 77.812 10.951 0.064 1.00 0.00 C ATOM 684 O CYS A 77 77.035 11.508 0.820 1.00 0.00 O ATOM 685 CB CYS A 77 77.442 12.140 -2.119 1.00 0.00 C ATOM 686 SG CYS A 77 77.826 11.948 -3.880 1.00 0.00 S ATOM 0 H CYS A 77 75.343 10.945 -1.533 1.00 0.00 H new ATOM 0 HA CYS A 77 78.216 10.107 -1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 77 76.460 12.598 -2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 77 78.164 12.810 -1.653 1.00 0.00 H new ATOM 691 N MET A 78 78.971 10.483 0.474 1.00 0.00 N ATOM 692 CA MET A 78 79.415 10.666 1.890 1.00 0.00 C ATOM 693 C MET A 78 80.374 11.857 1.993 1.00 0.00 C ATOM 694 O MET A 78 81.405 11.881 1.343 1.00 0.00 O ATOM 695 CB MET A 78 80.134 9.365 2.253 1.00 0.00 C ATOM 696 CG MET A 78 80.388 9.324 3.761 1.00 0.00 C ATOM 697 SD MET A 78 81.250 7.790 4.188 1.00 0.00 S ATOM 698 CE MET A 78 79.841 6.670 3.997 1.00 0.00 C ATOM 0 H MET A 78 79.630 9.979 -0.119 1.00 0.00 H new ATOM 0 HA MET A 78 78.581 10.870 2.561 1.00 0.00 H new ATOM 0 HB2 MET A 78 79.531 8.508 1.952 1.00 0.00 H new ATOM 0 HB3 MET A 78 81.078 9.296 1.713 1.00 0.00 H new ATOM 0 HG2 MET A 78 80.984 10.185 4.063 1.00 0.00 H new ATOM 0 HG3 MET A 78 79.443 9.385 4.301 1.00 0.00 H new ATOM 0 HE1 MET A 78 79.544 6.289 4.974 1.00 0.00 H new ATOM 0 HE2 MET A 78 79.006 7.209 3.549 1.00 0.00 H new ATOM 0 HE3 MET A 78 80.123 5.837 3.353 1.00 0.00 H new ATOM 708 N LYS A 79 80.035 12.836 2.803 1.00 0.00 N ATOM 709 CA LYS A 79 80.907 14.052 2.944 1.00 0.00 C ATOM 710 C LYS A 79 82.241 13.684 3.609 1.00 0.00 C ATOM 711 O LYS A 79 82.375 12.618 4.183 1.00 0.00 O ATOM 712 CB LYS A 79 80.116 15.059 3.804 1.00 0.00 C ATOM 713 CG LYS A 79 79.790 14.477 5.189 1.00 0.00 C ATOM 714 CD LYS A 79 79.314 15.601 6.114 1.00 0.00 C ATOM 715 CE LYS A 79 79.536 15.197 7.574 1.00 0.00 C ATOM 716 NZ LYS A 79 79.625 16.485 8.317 1.00 0.00 N ATOM 0 H LYS A 79 79.190 12.846 3.374 1.00 0.00 H new ATOM 0 HA LYS A 79 81.150 14.481 1.972 1.00 0.00 H new ATOM 0 HB2 LYS A 79 80.695 15.975 3.919 1.00 0.00 H new ATOM 0 HB3 LYS A 79 79.191 15.328 3.294 1.00 0.00 H new ATOM 0 HG2 LYS A 79 79.019 13.712 5.102 1.00 0.00 H new ATOM 0 HG3 LYS A 79 80.672 13.994 5.609 1.00 0.00 H new ATOM 0 HD2 LYS A 79 79.857 16.520 5.894 1.00 0.00 H new ATOM 0 HD3 LYS A 79 78.258 15.806 5.940 1.00 0.00 H new ATOM 0 HE2 LYS A 79 78.715 14.583 7.944 1.00 0.00 H new ATOM 0 HE3 LYS A 79 80.448 14.611 7.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 79.777 16.293 9.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 80.420 17.045 7.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 78.740 17.018 8.195 1.00 0.00 H new ATOM 994 N ARG A 97 72.145 -6.012 8.713 1.00 0.00 N ATOM 995 CA ARG A 97 72.296 -5.222 7.452 1.00 0.00 C ATOM 996 C ARG A 97 73.671 -5.473 6.820 1.00 0.00 C ATOM 997 O ARG A 97 74.564 -6.008 7.453 1.00 0.00 O ATOM 998 CB ARG A 97 72.118 -3.747 7.859 1.00 0.00 C ATOM 999 CG ARG A 97 73.199 -3.313 8.859 1.00 0.00 C ATOM 1000 CD ARG A 97 72.786 -1.999 9.526 1.00 0.00 C ATOM 1001 NE ARG A 97 73.962 -1.600 10.367 1.00 0.00 N ATOM 1002 CZ ARG A 97 74.255 -2.203 11.508 1.00 0.00 C ATOM 1003 NH1 ARG A 97 73.541 -3.197 11.987 1.00 0.00 N ATOM 1004 NH2 ARG A 97 75.297 -1.796 12.182 1.00 0.00 N ATOM 0 HA ARG A 97 71.561 -5.509 6.700 1.00 0.00 H new ATOM 0 HB2 ARG A 97 72.164 -3.114 6.973 1.00 0.00 H new ATOM 0 HB3 ARG A 97 71.132 -3.605 8.301 1.00 0.00 H new ATOM 0 HG2 ARG A 97 73.341 -4.086 9.614 1.00 0.00 H new ATOM 0 HG3 ARG A 97 74.153 -3.188 8.347 1.00 0.00 H new ATOM 0 HD2 ARG A 97 72.556 -1.235 8.783 1.00 0.00 H new ATOM 0 HD3 ARG A 97 71.892 -2.131 10.136 1.00 0.00 H new ATOM 0 HE ARG A 97 74.558 -0.836 10.048 1.00 0.00 H new ATOM 0 HH11 ARG A 97 72.725 -3.532 11.475 1.00 0.00 H new ATOM 0 HH12 ARG A 97 73.803 -3.633 12.871 1.00 0.00 H new ATOM 0 HH21 ARG A 97 75.866 -1.028 11.826 1.00 0.00 H new ATOM 0 HH22 ARG A 97 75.542 -2.246 13.064 1.00 0.00 H new ATOM 1018 N THR A 98 73.832 -5.086 5.576 1.00 0.00 N ATOM 1019 CA THR A 98 75.181 -5.106 4.929 1.00 0.00 C ATOM 1020 C THR A 98 75.481 -3.726 4.339 1.00 0.00 C ATOM 1021 O THR A 98 74.578 -3.021 3.925 1.00 0.00 O ATOM 1022 CB THR A 98 75.082 -6.156 3.821 1.00 0.00 C ATOM 1023 OG1 THR A 98 74.507 -7.344 4.347 1.00 0.00 O ATOM 1024 CG2 THR A 98 76.482 -6.462 3.282 1.00 0.00 C ATOM 0 H THR A 98 73.077 -4.754 4.976 1.00 0.00 H new ATOM 0 HA THR A 98 75.980 -5.343 5.632 1.00 0.00 H new ATOM 0 HB THR A 98 74.457 -5.776 3.013 1.00 0.00 H new ATOM 0 HG1 THR A 98 75.217 -7.929 4.686 1.00 0.00 H new ATOM 0 HG21 THR A 98 76.412 -7.210 2.492 1.00 0.00 H new ATOM 0 HG22 THR A 98 76.924 -5.550 2.880 1.00 0.00 H new ATOM 0 HG23 THR A 98 77.107 -6.844 4.089 1.00 0.00 H new ATOM 1032 N ILE A 99 76.737 -3.342 4.300 1.00 0.00 N ATOM 1033 CA ILE A 99 77.104 -1.967 3.836 1.00 0.00 C ATOM 1034 C ILE A 99 78.412 -2.007 3.033 1.00 0.00 C ATOM 1035 O ILE A 99 79.217 -2.908 3.195 1.00 0.00 O ATOM 1036 CB ILE A 99 77.228 -1.121 5.121 1.00 0.00 C ATOM 1037 CG1 ILE A 99 77.525 0.338 4.756 1.00 0.00 C ATOM 1038 CG2 ILE A 99 78.345 -1.657 6.029 1.00 0.00 C ATOM 1039 CD1 ILE A 99 77.299 1.232 5.977 1.00 0.00 C ATOM 0 H ILE A 99 77.527 -3.927 4.572 1.00 0.00 H new ATOM 0 HA ILE A 99 76.360 -1.538 3.165 1.00 0.00 H new ATOM 0 HB ILE A 99 76.283 -1.182 5.660 1.00 0.00 H new ATOM 0 HG12 ILE A 99 78.554 0.434 4.409 1.00 0.00 H new ATOM 0 HG13 ILE A 99 76.881 0.656 3.936 1.00 0.00 H new ATOM 0 HG21 ILE A 99 78.410 -1.042 6.927 1.00 0.00 H new ATOM 0 HG22 ILE A 99 78.123 -2.687 6.309 1.00 0.00 H new ATOM 0 HG23 ILE A 99 79.295 -1.623 5.496 1.00 0.00 H new ATOM 0 HD11 ILE A 99 77.511 2.268 5.714 1.00 0.00 H new ATOM 0 HD12 ILE A 99 76.263 1.146 6.304 1.00 0.00 H new ATOM 0 HD13 ILE A 99 77.962 0.920 6.784 1.00 0.00 H new ATOM 1051 N GLU A 100 78.613 -1.034 2.173 1.00 0.00 N ATOM 1052 CA GLU A 100 79.865 -0.976 1.354 1.00 0.00 C ATOM 1053 C GLU A 100 80.345 0.473 1.213 1.00 0.00 C ATOM 1054 O GLU A 100 79.549 1.394 1.175 1.00 0.00 O ATOM 1055 CB GLU A 100 79.478 -1.545 -0.014 1.00 0.00 C ATOM 1056 CG GLU A 100 79.406 -3.075 0.059 1.00 0.00 C ATOM 1057 CD GLU A 100 80.816 -3.652 0.204 1.00 0.00 C ATOM 1058 OE1 GLU A 100 81.699 -3.196 -0.504 1.00 0.00 O ATOM 1059 OE2 GLU A 100 80.990 -4.542 1.022 1.00 0.00 O ATOM 0 H GLU A 100 77.956 -0.272 2.003 1.00 0.00 H new ATOM 0 HA GLU A 100 80.679 -1.537 1.814 1.00 0.00 H new ATOM 0 HB2 GLU A 100 78.515 -1.141 -0.326 1.00 0.00 H new ATOM 0 HB3 GLU A 100 80.209 -1.242 -0.764 1.00 0.00 H new ATOM 0 HG2 GLU A 100 78.789 -3.380 0.905 1.00 0.00 H new ATOM 0 HG3 GLU A 100 78.932 -3.470 -0.840 1.00 0.00 H new ATOM 1066 N CYS A 101 81.645 0.664 1.133 1.00 0.00 N ATOM 1067 CA CYS A 101 82.221 2.041 0.984 1.00 0.00 C ATOM 1068 C CYS A 101 83.445 2.001 0.057 1.00 0.00 C ATOM 1069 O CYS A 101 84.275 1.114 0.163 1.00 0.00 O ATOM 1070 CB CYS A 101 82.599 2.498 2.410 1.00 0.00 C ATOM 1071 SG CYS A 101 83.809 1.378 3.182 1.00 0.00 S ATOM 0 H CYS A 101 82.337 -0.085 1.165 1.00 0.00 H new ATOM 0 HA CYS A 101 81.514 2.738 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 101 83.011 3.506 2.371 1.00 0.00 H new ATOM 0 HB3 CYS A 101 81.701 2.544 3.027 1.00 0.00 H new ATOM 0 HG CYS A 101 84.511 0.794 2.257 1.00 0.00 H new ATOM 1076 N CYS A 102 83.556 2.955 -0.842 1.00 0.00 N ATOM 1077 CA CYS A 102 84.609 2.879 -1.913 1.00 0.00 C ATOM 1078 C CYS A 102 84.926 4.272 -2.471 1.00 0.00 C ATOM 1079 O CYS A 102 84.033 5.036 -2.791 1.00 0.00 O ATOM 1080 CB CYS A 102 84.058 1.949 -3.012 1.00 0.00 C ATOM 1081 SG CYS A 102 82.428 2.494 -3.608 1.00 0.00 S ATOM 0 H CYS A 102 82.963 3.784 -0.881 1.00 0.00 H new ATOM 0 HA CYS A 102 85.544 2.488 -1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 102 84.758 1.919 -3.847 1.00 0.00 H new ATOM 0 HB3 CYS A 102 83.981 0.933 -2.623 1.00 0.00 H new ATOM 1086 N ARG A 103 86.199 4.595 -2.584 1.00 0.00 N ATOM 1087 CA ARG A 103 86.615 5.955 -3.056 1.00 0.00 C ATOM 1088 C ARG A 103 87.125 5.891 -4.505 1.00 0.00 C ATOM 1089 O ARG A 103 88.182 6.410 -4.831 1.00 0.00 O ATOM 1090 CB ARG A 103 87.735 6.376 -2.100 1.00 0.00 C ATOM 1091 CG ARG A 103 88.011 7.871 -2.267 1.00 0.00 C ATOM 1092 CD ARG A 103 89.391 8.205 -1.688 1.00 0.00 C ATOM 1093 NE ARG A 103 89.204 8.274 -0.199 1.00 0.00 N ATOM 1094 CZ ARG A 103 90.210 8.122 0.647 1.00 0.00 C ATOM 1095 NH1 ARG A 103 91.445 7.905 0.250 1.00 0.00 N ATOM 1096 NH2 ARG A 103 89.967 8.196 1.927 1.00 0.00 N ATOM 0 H ARG A 103 86.972 3.966 -2.366 1.00 0.00 H new ATOM 0 HA ARG A 103 85.788 6.665 -3.053 1.00 0.00 H new ATOM 0 HB2 ARG A 103 87.449 6.161 -1.070 1.00 0.00 H new ATOM 0 HB3 ARG A 103 88.639 5.803 -2.307 1.00 0.00 H new ATOM 0 HG2 ARG A 103 87.972 8.143 -3.322 1.00 0.00 H new ATOM 0 HG3 ARG A 103 87.242 8.452 -1.759 1.00 0.00 H new ATOM 0 HD2 ARG A 103 90.122 7.442 -1.955 1.00 0.00 H new ATOM 0 HD3 ARG A 103 89.761 9.152 -2.080 1.00 0.00 H new ATOM 0 HE ARG A 103 88.269 8.444 0.173 1.00 0.00 H new ATOM 0 HH11 ARG A 103 91.658 7.848 -0.746 1.00 0.00 H new ATOM 0 HH12 ARG A 103 92.190 7.794 0.938 1.00 0.00 H new ATOM 0 HH21 ARG A 103 89.017 8.368 2.257 1.00 0.00 H new ATOM 0 HH22 ARG A 103 90.727 8.082 2.598 1.00 0.00 H new ATOM 1110 N THR A 104 86.374 5.253 -5.371 1.00 0.00 N ATOM 1111 CA THR A 104 86.717 5.236 -6.828 1.00 0.00 C ATOM 1112 C THR A 104 85.456 5.476 -7.660 1.00 0.00 C ATOM 1113 O THR A 104 84.362 5.139 -7.250 1.00 0.00 O ATOM 1114 CB THR A 104 87.301 3.845 -7.088 1.00 0.00 C ATOM 1115 OG1 THR A 104 86.432 2.858 -6.554 1.00 0.00 O ATOM 1116 CG2 THR A 104 88.672 3.735 -6.419 1.00 0.00 C ATOM 0 H THR A 104 85.528 4.738 -5.127 1.00 0.00 H new ATOM 0 HA THR A 104 87.426 6.017 -7.102 1.00 0.00 H new ATOM 0 HB THR A 104 87.407 3.691 -8.162 1.00 0.00 H new ATOM 0 HG1 THR A 104 86.805 1.968 -6.722 1.00 0.00 H new ATOM 0 HG21 THR A 104 89.089 2.745 -6.604 1.00 0.00 H new ATOM 0 HG22 THR A 104 89.340 4.492 -6.831 1.00 0.00 H new ATOM 0 HG23 THR A 104 88.566 3.890 -5.345 1.00 0.00 H new ATOM 1124 N ASN A 105 85.606 6.054 -8.827 1.00 0.00 N ATOM 1125 CA ASN A 105 84.429 6.662 -9.539 1.00 0.00 C ATOM 1126 C ASN A 105 83.359 5.613 -9.871 1.00 0.00 C ATOM 1127 O ASN A 105 83.651 4.555 -10.394 1.00 0.00 O ATOM 1128 CB ASN A 105 84.981 7.317 -10.820 1.00 0.00 C ATOM 1129 CG ASN A 105 85.697 6.281 -11.699 1.00 0.00 C ATOM 1130 OD1 ASN A 105 85.062 5.454 -12.324 1.00 0.00 O ATOM 1131 ND2 ASN A 105 86.999 6.294 -11.773 1.00 0.00 N ATOM 0 H ASN A 105 86.494 6.133 -9.322 1.00 0.00 H new ATOM 0 HA ASN A 105 83.937 7.397 -8.902 1.00 0.00 H new ATOM 0 HB2 ASN A 105 84.165 7.774 -11.380 1.00 0.00 H new ATOM 0 HB3 ASN A 105 85.673 8.116 -10.556 1.00 0.00 H new ATOM 0 HD21 ASN A 105 87.484 5.611 -12.355 1.00 0.00 H new ATOM 0 HD22 ASN A 105 87.533 6.988 -11.249 1.00 0.00 H new ATOM 1138 N LEU A 106 82.113 5.921 -9.561 1.00 0.00 N ATOM 1139 CA LEU A 106 80.958 4.996 -9.842 1.00 0.00 C ATOM 1140 C LEU A 106 81.202 3.586 -9.282 1.00 0.00 C ATOM 1141 O LEU A 106 80.665 2.618 -9.793 1.00 0.00 O ATOM 1142 CB LEU A 106 80.814 4.941 -11.373 1.00 0.00 C ATOM 1143 CG LEU A 106 80.513 6.338 -11.931 1.00 0.00 C ATOM 1144 CD1 LEU A 106 80.622 6.308 -13.457 1.00 0.00 C ATOM 1145 CD2 LEU A 106 79.099 6.761 -11.529 1.00 0.00 C ATOM 0 H LEU A 106 81.844 6.797 -9.114 1.00 0.00 H new ATOM 0 HA LEU A 106 80.053 5.365 -9.359 1.00 0.00 H new ATOM 0 HB2 LEU A 106 81.731 4.554 -11.817 1.00 0.00 H new ATOM 0 HB3 LEU A 106 80.013 4.253 -11.645 1.00 0.00 H new ATOM 0 HG LEU A 106 81.230 7.052 -11.526 1.00 0.00 H new ATOM 0 HD11 LEU A 106 80.409 7.299 -13.857 1.00 0.00 H new ATOM 0 HD12 LEU A 106 81.631 6.010 -13.744 1.00 0.00 H new ATOM 0 HD13 LEU A 106 79.905 5.593 -13.859 1.00 0.00 H new ATOM 0 HD21 LEU A 106 78.889 7.754 -11.927 1.00 0.00 H new ATOM 0 HD22 LEU A 106 78.378 6.049 -11.931 1.00 0.00 H new ATOM 0 HD23 LEU A 106 79.021 6.782 -10.442 1.00 0.00 H new ATOM 1157 N CYS A 107 82.009 3.468 -8.247 1.00 0.00 N ATOM 1158 CA CYS A 107 82.227 2.125 -7.598 1.00 0.00 C ATOM 1159 C CYS A 107 80.925 1.568 -6.997 1.00 0.00 C ATOM 1160 O CYS A 107 80.805 0.372 -6.796 1.00 0.00 O ATOM 1161 CB CYS A 107 83.301 2.322 -6.511 1.00 0.00 C ATOM 1162 SG CYS A 107 82.798 3.555 -5.276 1.00 0.00 S ATOM 0 H CYS A 107 82.525 4.240 -7.824 1.00 0.00 H new ATOM 0 HA CYS A 107 82.554 1.395 -8.338 1.00 0.00 H new ATOM 0 HB2 CYS A 107 83.495 1.371 -6.016 1.00 0.00 H new ATOM 0 HB3 CYS A 107 84.235 2.635 -6.977 1.00 0.00 H new ATOM 1167 N ASN A 108 79.963 2.421 -6.709 1.00 0.00 N ATOM 1168 CA ASN A 108 78.646 1.937 -6.179 1.00 0.00 C ATOM 1169 C ASN A 108 77.640 1.699 -7.315 1.00 0.00 C ATOM 1170 O ASN A 108 76.701 0.939 -7.152 1.00 0.00 O ATOM 1171 CB ASN A 108 78.152 3.047 -5.241 1.00 0.00 C ATOM 1172 CG ASN A 108 78.662 2.790 -3.819 1.00 0.00 C ATOM 1173 OD1 ASN A 108 79.590 3.427 -3.367 1.00 0.00 O ATOM 1174 ND2 ASN A 108 78.089 1.869 -3.092 1.00 0.00 N ATOM 0 H ASN A 108 80.036 3.432 -6.819 1.00 0.00 H new ATOM 0 HA ASN A 108 78.752 0.983 -5.663 1.00 0.00 H new ATOM 0 HB2 ASN A 108 78.503 4.017 -5.593 1.00 0.00 H new ATOM 0 HB3 ASN A 108 77.063 3.082 -5.246 1.00 0.00 H new ATOM 0 HD21 ASN A 108 78.422 1.686 -2.145 1.00 0.00 H new ATOM 0 HD22 ASN A 108 77.309 1.333 -3.471 1.00 0.00 H new ATOM 1181 N GLN A 109 77.825 2.336 -8.456 1.00 0.00 N ATOM 1182 CA GLN A 109 76.843 2.193 -9.590 1.00 0.00 C ATOM 1183 C GLN A 109 76.750 0.730 -10.049 1.00 0.00 C ATOM 1184 O GLN A 109 75.681 0.248 -10.380 1.00 0.00 O ATOM 1185 CB GLN A 109 77.383 3.070 -10.727 1.00 0.00 C ATOM 1186 CG GLN A 109 76.329 3.188 -11.830 1.00 0.00 C ATOM 1187 CD GLN A 109 76.904 3.992 -13.000 1.00 0.00 C ATOM 1188 OE1 GLN A 109 77.963 3.677 -13.505 1.00 0.00 O ATOM 1189 NE2 GLN A 109 76.244 5.021 -13.455 1.00 0.00 N ATOM 0 H GLN A 109 78.616 2.950 -8.650 1.00 0.00 H new ATOM 0 HA GLN A 109 75.842 2.496 -9.285 1.00 0.00 H new ATOM 0 HB2 GLN A 109 77.638 4.059 -10.347 1.00 0.00 H new ATOM 0 HB3 GLN A 109 78.299 2.637 -11.130 1.00 0.00 H new ATOM 0 HG2 GLN A 109 76.029 2.196 -12.169 1.00 0.00 H new ATOM 0 HG3 GLN A 109 75.435 3.677 -11.443 1.00 0.00 H new ATOM 0 HE21 GLN A 109 75.355 5.285 -13.031 1.00 0.00 H new ATOM 0 HE22 GLN A 109 76.617 5.562 -14.235 1.00 0.00 H new ATOM 1198 N TYR A 110 77.866 0.036 -10.066 1.00 0.00 N ATOM 1199 CA TYR A 110 77.869 -1.409 -10.460 1.00 0.00 C ATOM 1200 C TYR A 110 77.914 -2.333 -9.232 1.00 0.00 C ATOM 1201 O TYR A 110 78.215 -3.507 -9.360 1.00 0.00 O ATOM 1202 CB TYR A 110 79.139 -1.581 -11.295 1.00 0.00 C ATOM 1203 CG TYR A 110 79.136 -0.772 -12.572 1.00 0.00 C ATOM 1204 CD1 TYR A 110 78.190 -1.066 -13.601 1.00 0.00 C ATOM 1205 CD2 TYR A 110 80.079 0.288 -12.748 1.00 0.00 C ATOM 1206 CE1 TYR A 110 78.186 -0.301 -14.809 1.00 0.00 C ATOM 1207 CE2 TYR A 110 80.076 1.052 -13.957 1.00 0.00 C ATOM 1208 CZ TYR A 110 79.129 0.757 -14.986 1.00 0.00 C ATOM 1209 OH TYR A 110 79.125 1.497 -16.152 1.00 0.00 O ATOM 0 H TYR A 110 78.781 0.414 -9.821 1.00 0.00 H new ATOM 0 HA TYR A 110 76.963 -1.675 -11.005 1.00 0.00 H new ATOM 0 HB2 TYR A 110 80.001 -1.293 -10.694 1.00 0.00 H new ATOM 0 HB3 TYR A 110 79.261 -2.635 -11.543 1.00 0.00 H new ATOM 0 HD1 TYR A 110 77.477 -1.866 -13.467 1.00 0.00 H new ATOM 0 HD2 TYR A 110 80.793 0.512 -11.969 1.00 0.00 H new ATOM 0 HE1 TYR A 110 77.471 -0.523 -15.587 1.00 0.00 H new ATOM 0 HE2 TYR A 110 80.789 1.852 -14.092 1.00 0.00 H new ATOM 0 HH TYR A 110 79.829 2.178 -16.110 1.00 0.00 H new ATOM 1219 N LEU A 111 77.618 -1.822 -8.052 1.00 0.00 N ATOM 1220 CA LEU A 111 77.750 -2.639 -6.805 1.00 0.00 C ATOM 1221 C LEU A 111 76.381 -2.820 -6.141 1.00 0.00 C ATOM 1222 O LEU A 111 75.804 -1.874 -5.635 1.00 0.00 O ATOM 1223 CB LEU A 111 78.679 -1.825 -5.901 1.00 0.00 C ATOM 1224 CG LEU A 111 79.063 -2.654 -4.671 1.00 0.00 C ATOM 1225 CD1 LEU A 111 80.169 -3.642 -5.046 1.00 0.00 C ATOM 1226 CD2 LEU A 111 79.563 -1.723 -3.566 1.00 0.00 C ATOM 0 H LEU A 111 77.289 -0.868 -7.905 1.00 0.00 H new ATOM 0 HA LEU A 111 78.140 -3.637 -7.003 1.00 0.00 H new ATOM 0 HB2 LEU A 111 79.575 -1.536 -6.451 1.00 0.00 H new ATOM 0 HB3 LEU A 111 78.185 -0.904 -5.591 1.00 0.00 H new ATOM 0 HG LEU A 111 78.191 -3.204 -4.316 1.00 0.00 H new ATOM 0 HD11 LEU A 111 80.442 -4.232 -4.171 1.00 0.00 H new ATOM 0 HD12 LEU A 111 79.812 -4.306 -5.834 1.00 0.00 H new ATOM 0 HD13 LEU A 111 81.042 -3.094 -5.401 1.00 0.00 H new ATOM 0 HD21 LEU A 111 79.836 -2.312 -2.690 1.00 0.00 H new ATOM 0 HD22 LEU A 111 80.435 -1.173 -3.920 1.00 0.00 H new ATOM 0 HD23 LEU A 111 78.775 -1.020 -3.298 1.00 0.00 H new ATOM 1238 N GLN A 112 75.866 -4.030 -6.146 1.00 0.00 N ATOM 1239 CA GLN A 112 74.620 -4.336 -5.375 1.00 0.00 C ATOM 1240 C GLN A 112 74.984 -4.943 -4.004 1.00 0.00 C ATOM 1241 O GLN A 112 75.633 -5.974 -3.973 1.00 0.00 O ATOM 1242 CB GLN A 112 73.873 -5.366 -6.226 1.00 0.00 C ATOM 1243 CG GLN A 112 72.397 -5.390 -5.821 1.00 0.00 C ATOM 1244 CD GLN A 112 71.655 -4.252 -6.524 1.00 0.00 C ATOM 1245 OE1 GLN A 112 71.426 -4.305 -7.716 1.00 0.00 O ATOM 1246 NE2 GLN A 112 71.268 -3.216 -5.831 1.00 0.00 N ATOM 0 H GLN A 112 76.260 -4.821 -6.655 1.00 0.00 H new ATOM 0 HA GLN A 112 74.020 -3.445 -5.186 1.00 0.00 H new ATOM 0 HB2 GLN A 112 73.967 -5.117 -7.283 1.00 0.00 H new ATOM 0 HB3 GLN A 112 74.314 -6.354 -6.091 1.00 0.00 H new ATOM 0 HG2 GLN A 112 71.951 -6.348 -6.088 1.00 0.00 H new ATOM 0 HG3 GLN A 112 72.304 -5.286 -4.740 1.00 0.00 H new ATOM 0 HE21 GLN A 112 71.460 -3.171 -4.830 1.00 0.00 H new ATOM 0 HE22 GLN A 112 70.773 -2.451 -6.290 1.00 0.00 H new ATOM 1255 N PRO A 113 74.572 -4.309 -2.912 1.00 0.00 N ATOM 1256 CA PRO A 113 74.828 -4.890 -1.564 1.00 0.00 C ATOM 1257 C PRO A 113 73.922 -6.101 -1.324 1.00 0.00 C ATOM 1258 O PRO A 113 72.733 -6.054 -1.591 1.00 0.00 O ATOM 1259 CB PRO A 113 74.489 -3.754 -0.600 1.00 0.00 C ATOM 1260 CG PRO A 113 73.529 -2.888 -1.345 1.00 0.00 C ATOM 1261 CD PRO A 113 73.853 -3.020 -2.807 1.00 0.00 C ATOM 0 HA PRO A 113 75.851 -5.246 -1.442 1.00 0.00 H new ATOM 0 HB2 PRO A 113 74.045 -4.136 0.319 1.00 0.00 H new ATOM 0 HB3 PRO A 113 75.382 -3.198 -0.315 1.00 0.00 H new ATOM 0 HG2 PRO A 113 72.502 -3.196 -1.149 1.00 0.00 H new ATOM 0 HG3 PRO A 113 73.618 -1.850 -1.023 1.00 0.00 H new ATOM 0 HD2 PRO A 113 72.949 -3.019 -3.416 1.00 0.00 H new ATOM 0 HD3 PRO A 113 74.471 -2.191 -3.153 1.00 0.00 H new ATOM 1269 N THR A 114 74.482 -7.181 -0.824 1.00 0.00 N ATOM 1270 CA THR A 114 73.666 -8.392 -0.499 1.00 0.00 C ATOM 1271 C THR A 114 74.136 -9.002 0.825 1.00 0.00 C ATOM 1272 O THR A 114 75.306 -8.932 1.160 1.00 0.00 O ATOM 1273 CB THR A 114 73.914 -9.362 -1.658 1.00 0.00 C ATOM 1274 OG1 THR A 114 75.312 -9.529 -1.844 1.00 0.00 O ATOM 1275 CG2 THR A 114 73.288 -8.804 -2.937 1.00 0.00 C ATOM 0 H THR A 114 75.479 -7.273 -0.627 1.00 0.00 H new ATOM 0 HA THR A 114 72.607 -8.160 -0.385 1.00 0.00 H new ATOM 0 HB THR A 114 73.461 -10.326 -1.427 1.00 0.00 H new ATOM 0 HG1 THR A 114 75.472 -10.151 -2.584 1.00 0.00 H new ATOM 0 HG21 THR A 114 73.465 -9.496 -3.761 1.00 0.00 H new ATOM 0 HG22 THR A 114 72.215 -8.680 -2.793 1.00 0.00 H new ATOM 0 HG23 THR A 114 73.737 -7.839 -3.171 1.00 0.00 H new ATOM 1283 N LEU A 115 73.229 -9.594 1.570 1.00 0.00 N ATOM 1284 CA LEU A 115 73.609 -10.226 2.878 1.00 0.00 C ATOM 1285 C LEU A 115 74.404 -11.522 2.624 1.00 0.00 C ATOM 1286 O LEU A 115 74.039 -12.275 1.739 1.00 0.00 O ATOM 1287 CB LEU A 115 72.287 -10.548 3.589 1.00 0.00 C ATOM 1288 CG LEU A 115 71.776 -9.299 4.307 1.00 0.00 C ATOM 1289 CD1 LEU A 115 70.270 -9.427 4.546 1.00 0.00 C ATOM 1290 CD2 LEU A 115 72.494 -9.154 5.650 1.00 0.00 C ATOM 0 H LEU A 115 72.241 -9.667 1.328 1.00 0.00 H new ATOM 0 HA LEU A 115 74.236 -9.566 3.478 1.00 0.00 H new ATOM 0 HB2 LEU A 115 71.548 -10.893 2.866 1.00 0.00 H new ATOM 0 HB3 LEU A 115 72.434 -11.357 4.305 1.00 0.00 H new ATOM 0 HG LEU A 115 71.973 -8.421 3.692 1.00 0.00 H new ATOM 0 HD11 LEU A 115 69.906 -8.536 5.058 1.00 0.00 H new ATOM 0 HD12 LEU A 115 69.757 -9.531 3.590 1.00 0.00 H new ATOM 0 HD13 LEU A 115 70.073 -10.305 5.161 1.00 0.00 H new ATOM 0 HD21 LEU A 115 72.130 -8.264 6.163 1.00 0.00 H new ATOM 0 HD22 LEU A 115 72.297 -10.032 6.265 1.00 0.00 H new ATOM 0 HD23 LEU A 115 73.567 -9.062 5.481 1.00 0.00 H new