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 78 MET CE :methyl -111:sc= -1.39 (180deg=-5.59!) USER MOD Set 1.2: A 101 CYS SG : rot 5:sc= -0.268 USER MOD Set 2.1: A 41 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 75 SER OG : rot 180:sc= -0.628 USER MOD Set 3.1: A 37 LYS NZ :NH3+ -178:sc= -0.172 (180deg=0) USER MOD Set 3.2: A 50 ASN : amide:sc= -4.71 K(o=-5.5,f=-9.3!) USER MOD Set 3.3: A 52 THR OG1 : rot -5:sc= -0.618 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -0.17 X(o=-0.17,f=0) USER MOD Single : A 51 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 55 THR OG1 : rot 178:sc= 0.721 USER MOD Single : A 56 ASN : amide:sc= -0.135 X(o=-0.13,f=-0.24) USER MOD Single : A 58 HIS : no HD1:sc= -2.53 X(o=-2.5,f=-2.5!) USER MOD Single : A 68 GLN : amide:sc= -0.111 X(o=-0.11,f=-0.45) USER MOD Single : A 71 THR OG1 : rot 180:sc=-0.000788 USER MOD Single : A 72 THR OG1 : rot 42:sc= 0.397 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot -90:sc= -0.838 USER MOD Single : A 104 THR OG1 : rot 180:sc= -0.892 USER MOD Single : A 105 ASN : amide:sc= -0.12 K(o=-0.12,f=-4.9!) USER MOD Single : A 108 ASN : amide:sc= -4.26! C(o=-4.3!,f=-9.3!) USER MOD Single : A 109 GLN : amide:sc= -1.76! C(o=-1.8!,f=-3.2!) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 112 GLN : amide:sc= -0.0315 X(o=-0.032,f=0) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 84 N PRO A 34 86.537 18.510 -5.304 1.00 0.00 N ATOM 85 CA PRO A 34 85.765 17.259 -5.609 1.00 0.00 C ATOM 86 C PRO A 34 86.387 16.496 -6.792 1.00 0.00 C ATOM 87 O PRO A 34 86.833 17.100 -7.752 1.00 0.00 O ATOM 88 CB PRO A 34 84.376 17.792 -5.980 1.00 0.00 C ATOM 89 CG PRO A 34 84.309 19.115 -5.303 1.00 0.00 C ATOM 90 CD PRO A 34 85.675 19.699 -5.470 1.00 0.00 C ATOM 0 HA PRO A 34 85.752 16.554 -4.778 1.00 0.00 H new ATOM 0 HB2 PRO A 34 84.260 17.889 -7.059 1.00 0.00 H new ATOM 0 HB3 PRO A 34 83.586 17.125 -5.634 1.00 0.00 H new ATOM 0 HG2 PRO A 34 83.548 19.752 -5.754 1.00 0.00 H new ATOM 0 HG3 PRO A 34 84.051 19.008 -4.249 1.00 0.00 H new ATOM 0 HD2 PRO A 34 85.804 20.164 -6.448 1.00 0.00 H new ATOM 0 HD3 PRO A 34 85.886 20.464 -4.723 1.00 0.00 H new ATOM 98 N PHE A 35 86.415 15.181 -6.719 1.00 0.00 N ATOM 99 CA PHE A 35 86.866 14.357 -7.887 1.00 0.00 C ATOM 100 C PHE A 35 86.295 12.929 -7.799 1.00 0.00 C ATOM 101 O PHE A 35 87.011 11.954 -7.959 1.00 0.00 O ATOM 102 CB PHE A 35 88.406 14.370 -7.823 1.00 0.00 C ATOM 103 CG PHE A 35 89.014 13.609 -6.660 1.00 0.00 C ATOM 104 CD1 PHE A 35 89.046 14.191 -5.355 1.00 0.00 C ATOM 105 CD2 PHE A 35 89.563 12.305 -6.872 1.00 0.00 C ATOM 106 CE1 PHE A 35 89.624 13.472 -4.263 1.00 0.00 C ATOM 107 CE2 PHE A 35 90.141 11.586 -5.779 1.00 0.00 C ATOM 108 CZ PHE A 35 90.171 12.169 -4.475 1.00 0.00 C ATOM 0 H PHE A 35 86.143 14.644 -5.896 1.00 0.00 H new ATOM 0 HA PHE A 35 86.511 14.756 -8.837 1.00 0.00 H new ATOM 0 HB2 PHE A 35 88.795 13.953 -8.752 1.00 0.00 H new ATOM 0 HB3 PHE A 35 88.742 15.406 -7.773 1.00 0.00 H new ATOM 0 HD1 PHE A 35 88.633 15.176 -5.194 1.00 0.00 H new ATOM 0 HD2 PHE A 35 89.541 11.864 -7.857 1.00 0.00 H new ATOM 0 HE1 PHE A 35 89.647 13.914 -3.278 1.00 0.00 H new ATOM 0 HE2 PHE A 35 90.555 10.602 -5.940 1.00 0.00 H new ATOM 0 HZ PHE A 35 90.607 11.625 -3.650 1.00 0.00 H new ATOM 118 N LEU A 36 85.010 12.811 -7.556 1.00 0.00 N ATOM 119 CA LEU A 36 84.386 11.472 -7.324 1.00 0.00 C ATOM 120 C LEU A 36 82.871 11.547 -7.525 1.00 0.00 C ATOM 121 O LEU A 36 82.177 12.213 -6.778 1.00 0.00 O ATOM 122 CB LEU A 36 84.715 11.131 -5.870 1.00 0.00 C ATOM 123 CG LEU A 36 84.396 9.658 -5.603 1.00 0.00 C ATOM 124 CD1 LEU A 36 85.439 8.775 -6.291 1.00 0.00 C ATOM 125 CD2 LEU A 36 84.424 9.399 -4.096 1.00 0.00 C ATOM 0 H LEU A 36 84.361 13.597 -7.508 1.00 0.00 H new ATOM 0 HA LEU A 36 84.759 10.719 -8.018 1.00 0.00 H new ATOM 0 HB2 LEU A 36 85.768 11.328 -5.669 1.00 0.00 H new ATOM 0 HB3 LEU A 36 84.138 11.766 -5.198 1.00 0.00 H new ATOM 0 HG LEU A 36 83.407 9.423 -5.996 1.00 0.00 H new ATOM 0 HD11 LEU A 36 85.211 7.726 -6.100 1.00 0.00 H new ATOM 0 HD12 LEU A 36 85.421 8.961 -7.365 1.00 0.00 H new ATOM 0 HD13 LEU A 36 86.429 9.008 -5.899 1.00 0.00 H new ATOM 0 HD21 LEU A 36 84.197 8.351 -3.903 1.00 0.00 H new ATOM 0 HD22 LEU A 36 85.414 9.634 -3.705 1.00 0.00 H new ATOM 0 HD23 LEU A 36 83.681 10.027 -3.605 1.00 0.00 H new ATOM 137 N LYS A 37 82.366 10.868 -8.531 1.00 0.00 N ATOM 138 CA LYS A 37 80.891 10.837 -8.775 1.00 0.00 C ATOM 139 C LYS A 37 80.294 9.536 -8.229 1.00 0.00 C ATOM 140 O LYS A 37 80.805 8.461 -8.489 1.00 0.00 O ATOM 141 CB LYS A 37 80.748 10.890 -10.298 1.00 0.00 C ATOM 142 CG LYS A 37 79.347 11.386 -10.664 1.00 0.00 C ATOM 143 CD LYS A 37 79.205 11.430 -12.186 1.00 0.00 C ATOM 144 CE LYS A 37 78.068 12.381 -12.567 1.00 0.00 C ATOM 145 NZ LYS A 37 77.603 11.909 -13.900 1.00 0.00 N ATOM 0 H LYS A 37 82.920 10.330 -9.197 1.00 0.00 H new ATOM 0 HA LYS A 37 80.370 11.658 -8.283 1.00 0.00 H new ATOM 0 HB2 LYS A 37 81.502 11.553 -10.722 1.00 0.00 H new ATOM 0 HB3 LYS A 37 80.918 9.901 -10.724 1.00 0.00 H new ATOM 0 HG2 LYS A 37 78.592 10.726 -10.236 1.00 0.00 H new ATOM 0 HG3 LYS A 37 79.179 12.377 -10.243 1.00 0.00 H new ATOM 0 HD2 LYS A 37 80.139 11.763 -12.639 1.00 0.00 H new ATOM 0 HD3 LYS A 37 79.002 10.431 -12.572 1.00 0.00 H new ATOM 0 HE2 LYS A 37 77.263 12.348 -11.833 1.00 0.00 H new ATOM 0 HE3 LYS A 37 78.415 13.413 -12.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 76.845 12.533 -14.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 78.397 11.926 -14.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 77.241 10.938 -13.817 1.00 0.00 H new ATOM 159 N CYS A 38 79.220 9.634 -7.476 1.00 0.00 N ATOM 160 CA CYS A 38 78.579 8.412 -6.885 1.00 0.00 C ATOM 161 C CYS A 38 77.163 8.252 -7.449 1.00 0.00 C ATOM 162 O CYS A 38 76.453 9.227 -7.616 1.00 0.00 O ATOM 163 CB CYS A 38 78.500 8.655 -5.369 1.00 0.00 C ATOM 164 SG CYS A 38 80.148 8.917 -4.653 1.00 0.00 S ATOM 0 H CYS A 38 78.758 10.513 -7.245 1.00 0.00 H new ATOM 0 HA CYS A 38 79.148 7.512 -7.118 1.00 0.00 H new ATOM 0 HB2 CYS A 38 77.873 9.524 -5.171 1.00 0.00 H new ATOM 0 HB3 CYS A 38 78.024 7.802 -4.887 1.00 0.00 H new ATOM 169 N TYR A 39 76.760 7.036 -7.738 1.00 0.00 N ATOM 170 CA TYR A 39 75.356 6.784 -8.205 1.00 0.00 C ATOM 171 C TYR A 39 74.415 6.680 -7.002 1.00 0.00 C ATOM 172 O TYR A 39 74.781 6.137 -5.973 1.00 0.00 O ATOM 173 CB TYR A 39 75.406 5.455 -8.963 1.00 0.00 C ATOM 174 CG TYR A 39 74.093 5.074 -9.604 1.00 0.00 C ATOM 175 CD1 TYR A 39 73.795 5.501 -10.935 1.00 0.00 C ATOM 176 CD2 TYR A 39 73.146 4.292 -8.876 1.00 0.00 C ATOM 177 CE1 TYR A 39 72.551 5.140 -11.540 1.00 0.00 C ATOM 178 CE2 TYR A 39 71.900 3.932 -9.479 1.00 0.00 C ATOM 179 CZ TYR A 39 71.603 4.357 -10.811 1.00 0.00 C ATOM 180 OH TYR A 39 70.401 4.011 -11.394 1.00 0.00 O ATOM 0 H TYR A 39 77.345 6.203 -7.670 1.00 0.00 H new ATOM 0 HA TYR A 39 74.985 7.591 -8.837 1.00 0.00 H new ATOM 0 HB2 TYR A 39 76.173 5.515 -9.735 1.00 0.00 H new ATOM 0 HB3 TYR A 39 75.707 4.665 -8.275 1.00 0.00 H new ATOM 0 HD1 TYR A 39 74.510 6.096 -11.484 1.00 0.00 H new ATOM 0 HD2 TYR A 39 73.371 3.972 -7.869 1.00 0.00 H new ATOM 0 HE1 TYR A 39 72.328 5.459 -12.547 1.00 0.00 H new ATOM 0 HE2 TYR A 39 71.184 3.340 -8.928 1.00 0.00 H new ATOM 0 HH TYR A 39 69.873 3.477 -10.764 1.00 0.00 H new ATOM 190 N CYS A 40 73.209 7.192 -7.126 1.00 0.00 N ATOM 191 CA CYS A 40 72.232 7.153 -5.987 1.00 0.00 C ATOM 192 C CYS A 40 71.029 6.268 -6.339 1.00 0.00 C ATOM 193 O CYS A 40 70.508 6.333 -7.440 1.00 0.00 O ATOM 194 CB CYS A 40 71.810 8.617 -5.735 1.00 0.00 C ATOM 195 SG CYS A 40 71.008 9.353 -7.191 1.00 0.00 S ATOM 0 H CYS A 40 72.858 7.638 -7.974 1.00 0.00 H new ATOM 0 HA CYS A 40 72.674 6.721 -5.089 1.00 0.00 H new ATOM 0 HB2 CYS A 40 71.128 8.657 -4.886 1.00 0.00 H new ATOM 0 HB3 CYS A 40 72.687 9.206 -5.467 1.00 0.00 H new ATOM 200 N SER A 41 70.595 5.449 -5.409 1.00 0.00 N ATOM 201 CA SER A 41 69.382 4.603 -5.628 1.00 0.00 C ATOM 202 C SER A 41 68.343 4.880 -4.538 1.00 0.00 C ATOM 203 O SER A 41 68.685 5.020 -3.377 1.00 0.00 O ATOM 204 CB SER A 41 69.883 3.161 -5.537 1.00 0.00 C ATOM 205 OG SER A 41 70.886 2.950 -6.520 1.00 0.00 O ATOM 0 H SER A 41 71.037 5.331 -4.497 1.00 0.00 H new ATOM 0 HA SER A 41 68.902 4.808 -6.585 1.00 0.00 H new ATOM 0 HB2 SER A 41 70.285 2.966 -4.543 1.00 0.00 H new ATOM 0 HB3 SER A 41 69.057 2.466 -5.689 1.00 0.00 H new ATOM 0 HG SER A 41 71.210 2.027 -6.463 1.00 0.00 H new ATOM 211 N GLY A 42 67.086 4.957 -4.911 1.00 0.00 N ATOM 212 CA GLY A 42 66.002 5.218 -3.915 1.00 0.00 C ATOM 213 C GLY A 42 66.019 6.696 -3.512 1.00 0.00 C ATOM 214 O GLY A 42 65.099 7.434 -3.817 1.00 0.00 O ATOM 0 H GLY A 42 66.764 4.849 -5.873 1.00 0.00 H new ATOM 0 HA2 GLY A 42 65.033 4.958 -4.341 1.00 0.00 H new ATOM 0 HA3 GLY A 42 66.143 4.589 -3.036 1.00 0.00 H new ATOM 218 N HIS A 43 67.061 7.122 -2.831 1.00 0.00 N ATOM 219 CA HIS A 43 67.134 8.535 -2.338 1.00 0.00 C ATOM 220 C HIS A 43 68.259 9.294 -3.051 1.00 0.00 C ATOM 221 O HIS A 43 69.402 8.872 -3.036 1.00 0.00 O ATOM 222 CB HIS A 43 67.432 8.416 -0.843 1.00 0.00 C ATOM 223 CG HIS A 43 66.338 7.736 -0.067 1.00 0.00 C ATOM 224 ND1 HIS A 43 65.115 8.341 0.174 1.00 0.00 N ATOM 225 CD2 HIS A 43 66.270 6.502 0.532 1.00 0.00 C ATOM 226 CE1 HIS A 43 64.368 7.480 0.888 1.00 0.00 C ATOM 227 NE2 HIS A 43 65.024 6.342 1.134 1.00 0.00 N ATOM 0 H HIS A 43 67.869 6.545 -2.595 1.00 0.00 H new ATOM 0 HA HIS A 43 66.213 9.085 -2.530 1.00 0.00 H new ATOM 0 HB2 HIS A 43 68.361 7.862 -0.708 1.00 0.00 H new ATOM 0 HB3 HIS A 43 67.593 9.413 -0.432 1.00 0.00 H new ATOM 0 HD2 HIS A 43 67.062 5.768 0.536 1.00 0.00 H new ATOM 0 HE1 HIS A 43 63.361 7.683 1.222 1.00 0.00 H new ATOM 0 HE2 HIS A 43 64.685 5.531 1.651 1.00 0.00 H new ATOM 235 N CYS A 44 67.931 10.407 -3.668 1.00 0.00 N ATOM 236 CA CYS A 44 68.972 11.280 -4.294 1.00 0.00 C ATOM 237 C CYS A 44 68.644 12.756 -3.993 1.00 0.00 C ATOM 238 O CYS A 44 67.493 13.138 -4.099 1.00 0.00 O ATOM 239 CB CYS A 44 68.869 10.993 -5.800 1.00 0.00 C ATOM 240 SG CYS A 44 70.484 11.214 -6.591 1.00 0.00 S ATOM 0 H CYS A 44 66.975 10.749 -3.764 1.00 0.00 H new ATOM 0 HA CYS A 44 69.976 11.087 -3.917 1.00 0.00 H new ATOM 0 HB2 CYS A 44 68.514 9.975 -5.960 1.00 0.00 H new ATOM 0 HB3 CYS A 44 68.138 11.661 -6.256 1.00 0.00 H new ATOM 245 N PRO A 45 69.643 13.555 -3.627 1.00 0.00 N ATOM 246 CA PRO A 45 69.367 14.941 -3.131 1.00 0.00 C ATOM 247 C PRO A 45 68.650 15.781 -4.200 1.00 0.00 C ATOM 248 O PRO A 45 68.805 15.550 -5.386 1.00 0.00 O ATOM 249 CB PRO A 45 70.755 15.514 -2.819 1.00 0.00 C ATOM 250 CG PRO A 45 71.725 14.632 -3.537 1.00 0.00 C ATOM 251 CD PRO A 45 71.092 13.274 -3.637 1.00 0.00 C ATOM 0 HA PRO A 45 68.709 14.947 -2.262 1.00 0.00 H new ATOM 0 HB2 PRO A 45 70.838 16.546 -3.159 1.00 0.00 H new ATOM 0 HB3 PRO A 45 70.946 15.515 -1.746 1.00 0.00 H new ATOM 0 HG2 PRO A 45 71.946 15.028 -4.528 1.00 0.00 H new ATOM 0 HG3 PRO A 45 72.670 14.578 -2.997 1.00 0.00 H new ATOM 0 HD2 PRO A 45 71.393 12.759 -4.550 1.00 0.00 H new ATOM 0 HD3 PRO A 45 71.381 12.636 -2.802 1.00 0.00 H new ATOM 259 N ASP A 46 67.873 16.755 -3.776 1.00 0.00 N ATOM 260 CA ASP A 46 67.004 17.530 -4.732 1.00 0.00 C ATOM 261 C ASP A 46 67.845 18.240 -5.804 1.00 0.00 C ATOM 262 O ASP A 46 67.376 18.470 -6.904 1.00 0.00 O ATOM 263 CB ASP A 46 66.260 18.566 -3.879 1.00 0.00 C ATOM 264 CG ASP A 46 65.305 17.850 -2.921 1.00 0.00 C ATOM 265 OD1 ASP A 46 64.623 16.941 -3.363 1.00 0.00 O ATOM 266 OD2 ASP A 46 65.273 18.224 -1.759 1.00 0.00 O ATOM 0 H ASP A 46 67.802 17.050 -2.802 1.00 0.00 H new ATOM 0 HA ASP A 46 66.321 16.864 -5.259 1.00 0.00 H new ATOM 0 HB2 ASP A 46 66.973 19.168 -3.316 1.00 0.00 H new ATOM 0 HB3 ASP A 46 65.703 19.249 -4.521 1.00 0.00 H new ATOM 271 N ASP A 47 69.075 18.582 -5.486 1.00 0.00 N ATOM 272 CA ASP A 47 69.944 19.316 -6.463 1.00 0.00 C ATOM 273 C ASP A 47 70.791 18.348 -7.314 1.00 0.00 C ATOM 274 O ASP A 47 71.730 18.771 -7.968 1.00 0.00 O ATOM 275 CB ASP A 47 70.839 20.238 -5.611 1.00 0.00 C ATOM 276 CG ASP A 47 71.721 19.428 -4.649 1.00 0.00 C ATOM 277 OD1 ASP A 47 72.537 18.659 -5.130 1.00 0.00 O ATOM 278 OD2 ASP A 47 71.563 19.594 -3.450 1.00 0.00 O ATOM 0 H ASP A 47 69.515 18.383 -4.587 1.00 0.00 H new ATOM 0 HA ASP A 47 69.344 19.882 -7.175 1.00 0.00 H new ATOM 0 HB2 ASP A 47 71.469 20.841 -6.264 1.00 0.00 H new ATOM 0 HB3 ASP A 47 70.216 20.928 -5.042 1.00 0.00 H new ATOM 283 N ALA A 48 70.468 17.070 -7.314 1.00 0.00 N ATOM 284 CA ALA A 48 71.341 16.061 -8.000 1.00 0.00 C ATOM 285 C ALA A 48 71.079 16.072 -9.508 1.00 0.00 C ATOM 286 O ALA A 48 70.064 16.571 -9.961 1.00 0.00 O ATOM 287 CB ALA A 48 70.958 14.703 -7.401 1.00 0.00 C ATOM 0 H ALA A 48 69.636 16.685 -6.867 1.00 0.00 H new ATOM 0 HA ALA A 48 72.399 16.279 -7.855 1.00 0.00 H new ATOM 0 HB1 ALA A 48 71.561 13.920 -7.860 1.00 0.00 H new ATOM 0 HB2 ALA A 48 71.138 14.716 -6.326 1.00 0.00 H new ATOM 0 HB3 ALA A 48 69.903 14.507 -7.590 1.00 0.00 H new ATOM 293 N ILE A 49 71.994 15.525 -10.278 1.00 0.00 N ATOM 294 CA ILE A 49 71.854 15.536 -11.771 1.00 0.00 C ATOM 295 C ILE A 49 71.963 14.096 -12.291 1.00 0.00 C ATOM 296 O ILE A 49 72.765 13.330 -11.801 1.00 0.00 O ATOM 297 CB ILE A 49 73.010 16.412 -12.297 1.00 0.00 C ATOM 298 CG1 ILE A 49 72.900 17.833 -11.725 1.00 0.00 C ATOM 299 CG2 ILE A 49 72.956 16.499 -13.827 1.00 0.00 C ATOM 300 CD1 ILE A 49 74.213 18.584 -11.959 1.00 0.00 C ATOM 0 H ILE A 49 72.838 15.068 -9.932 1.00 0.00 H new ATOM 0 HA ILE A 49 70.894 15.933 -12.103 1.00 0.00 H new ATOM 0 HB ILE A 49 73.950 15.957 -11.985 1.00 0.00 H new ATOM 0 HG12 ILE A 49 72.076 18.364 -12.201 1.00 0.00 H new ATOM 0 HG13 ILE A 49 72.679 17.790 -10.659 1.00 0.00 H new ATOM 0 HG21 ILE A 49 73.777 17.120 -14.185 1.00 0.00 H new ATOM 0 HG22 ILE A 49 73.045 15.499 -14.252 1.00 0.00 H new ATOM 0 HG23 ILE A 49 72.007 16.940 -14.133 1.00 0.00 H new ATOM 0 HD11 ILE A 49 74.133 19.592 -11.552 1.00 0.00 H new ATOM 0 HD12 ILE A 49 75.027 18.056 -11.463 1.00 0.00 H new ATOM 0 HD13 ILE A 49 74.415 18.639 -13.029 1.00 0.00 H new ATOM 312 N ASN A 50 71.150 13.741 -13.271 1.00 0.00 N ATOM 313 CA ASN A 50 71.118 12.348 -13.857 1.00 0.00 C ATOM 314 C ASN A 50 71.289 11.236 -12.800 1.00 0.00 C ATOM 315 O ASN A 50 72.001 10.270 -13.008 1.00 0.00 O ATOM 316 CB ASN A 50 72.230 12.309 -14.924 1.00 0.00 C ATOM 317 CG ASN A 50 73.620 12.470 -14.298 1.00 0.00 C ATOM 318 OD1 ASN A 50 74.073 13.574 -14.070 1.00 0.00 O ATOM 319 ND2 ASN A 50 74.321 11.406 -14.015 1.00 0.00 N ATOM 0 H ASN A 50 70.485 14.382 -13.703 1.00 0.00 H new ATOM 0 HA ASN A 50 70.140 12.146 -14.293 1.00 0.00 H new ATOM 0 HB2 ASN A 50 72.182 11.364 -15.466 1.00 0.00 H new ATOM 0 HB3 ASN A 50 72.064 13.103 -15.652 1.00 0.00 H new ATOM 0 HD21 ASN A 50 75.249 11.501 -13.602 1.00 0.00 H new ATOM 0 HD22 ASN A 50 73.941 10.479 -14.206 1.00 0.00 H new ATOM 326 N ASN A 51 70.628 11.382 -11.664 1.00 0.00 N ATOM 327 CA ASN A 51 70.726 10.380 -10.541 1.00 0.00 C ATOM 328 C ASN A 51 72.189 10.149 -10.119 1.00 0.00 C ATOM 329 O ASN A 51 72.606 9.025 -9.886 1.00 0.00 O ATOM 330 CB ASN A 51 70.090 9.083 -11.068 1.00 0.00 C ATOM 331 CG ASN A 51 68.599 9.313 -11.334 1.00 0.00 C ATOM 332 OD1 ASN A 51 67.938 10.010 -10.590 1.00 0.00 O ATOM 333 ND2 ASN A 51 68.041 8.753 -12.371 1.00 0.00 N ATOM 0 H ASN A 51 70.012 12.171 -11.466 1.00 0.00 H new ATOM 0 HA ASN A 51 70.210 10.740 -9.651 1.00 0.00 H new ATOM 0 HB2 ASN A 51 70.589 8.768 -11.984 1.00 0.00 H new ATOM 0 HB3 ASN A 51 70.221 8.281 -10.342 1.00 0.00 H new ATOM 0 HD21 ASN A 51 67.049 8.900 -12.558 1.00 0.00 H new ATOM 0 HD22 ASN A 51 68.596 8.168 -12.995 1.00 0.00 H new ATOM 340 N THR A 52 72.962 11.210 -10.019 1.00 0.00 N ATOM 341 CA THR A 52 74.350 11.100 -9.471 1.00 0.00 C ATOM 342 C THR A 52 74.694 12.328 -8.623 1.00 0.00 C ATOM 343 O THR A 52 74.052 13.360 -8.733 1.00 0.00 O ATOM 344 CB THR A 52 75.265 11.027 -10.696 1.00 0.00 C ATOM 345 OG1 THR A 52 74.997 12.129 -11.551 1.00 0.00 O ATOM 346 CG2 THR A 52 75.017 9.719 -11.449 1.00 0.00 C ATOM 0 H THR A 52 72.685 12.152 -10.296 1.00 0.00 H new ATOM 0 HA THR A 52 74.461 10.229 -8.826 1.00 0.00 H new ATOM 0 HB THR A 52 76.306 11.062 -10.373 1.00 0.00 H new ATOM 0 HG1 THR A 52 74.232 12.633 -11.204 1.00 0.00 H new ATOM 0 HG21 THR A 52 75.670 9.671 -12.320 1.00 0.00 H new ATOM 0 HG22 THR A 52 75.227 8.875 -10.791 1.00 0.00 H new ATOM 0 HG23 THR A 52 73.977 9.677 -11.773 1.00 0.00 H new ATOM 354 N CYS A 53 75.703 12.216 -7.788 1.00 0.00 N ATOM 355 CA CYS A 53 76.123 13.366 -6.924 1.00 0.00 C ATOM 356 C CYS A 53 77.653 13.452 -6.851 1.00 0.00 C ATOM 357 O CYS A 53 78.350 12.519 -7.203 1.00 0.00 O ATOM 358 CB CYS A 53 75.501 13.114 -5.535 1.00 0.00 C ATOM 359 SG CYS A 53 76.057 11.535 -4.821 1.00 0.00 S ATOM 0 H CYS A 53 76.258 11.368 -7.668 1.00 0.00 H new ATOM 0 HA CYS A 53 75.781 14.319 -7.329 1.00 0.00 H new ATOM 0 HB2 CYS A 53 75.768 13.930 -4.864 1.00 0.00 H new ATOM 0 HB3 CYS A 53 74.414 13.112 -5.618 1.00 0.00 H new ATOM 364 N ILE A 54 78.165 14.569 -6.387 1.00 0.00 N ATOM 365 CA ILE A 54 79.644 14.816 -6.408 1.00 0.00 C ATOM 366 C ILE A 54 80.149 14.953 -4.964 1.00 0.00 C ATOM 367 O ILE A 54 79.574 15.678 -4.172 1.00 0.00 O ATOM 368 CB ILE A 54 79.823 16.135 -7.194 1.00 0.00 C ATOM 369 CG1 ILE A 54 79.272 15.983 -8.620 1.00 0.00 C ATOM 370 CG2 ILE A 54 81.308 16.508 -7.291 1.00 0.00 C ATOM 371 CD1 ILE A 54 79.118 17.364 -9.262 1.00 0.00 C ATOM 0 H ILE A 54 77.614 15.330 -5.990 1.00 0.00 H new ATOM 0 HA ILE A 54 80.208 14.007 -6.872 1.00 0.00 H new ATOM 0 HB ILE A 54 79.280 16.916 -6.662 1.00 0.00 H new ATOM 0 HG12 ILE A 54 79.945 15.367 -9.217 1.00 0.00 H new ATOM 0 HG13 ILE A 54 78.309 15.473 -8.596 1.00 0.00 H new ATOM 0 HG21 ILE A 54 81.414 17.439 -7.848 1.00 0.00 H new ATOM 0 HG22 ILE A 54 81.717 16.636 -6.289 1.00 0.00 H new ATOM 0 HG23 ILE A 54 81.850 15.714 -7.805 1.00 0.00 H new ATOM 0 HD11 ILE A 54 78.727 17.253 -10.273 1.00 0.00 H new ATOM 0 HD12 ILE A 54 78.428 17.966 -8.670 1.00 0.00 H new ATOM 0 HD13 ILE A 54 80.089 17.858 -9.300 1.00 0.00 H new ATOM 383 N THR A 55 81.218 14.261 -4.630 1.00 0.00 N ATOM 384 CA THR A 55 81.752 14.306 -3.227 1.00 0.00 C ATOM 385 C THR A 55 83.285 14.257 -3.216 1.00 0.00 C ATOM 386 O THR A 55 83.902 13.768 -4.146 1.00 0.00 O ATOM 387 CB THR A 55 81.151 13.079 -2.514 1.00 0.00 C ATOM 388 OG1 THR A 55 81.625 13.041 -1.176 1.00 0.00 O ATOM 389 CG2 THR A 55 81.536 11.770 -3.224 1.00 0.00 C ATOM 0 H THR A 55 81.744 13.666 -5.270 1.00 0.00 H new ATOM 0 HA THR A 55 81.477 15.234 -2.725 1.00 0.00 H new ATOM 0 HB THR A 55 80.065 13.170 -2.534 1.00 0.00 H new ATOM 0 HG1 THR A 55 81.217 12.284 -0.706 1.00 0.00 H new ATOM 0 HG21 THR A 55 81.095 10.926 -2.694 1.00 0.00 H new ATOM 0 HG22 THR A 55 81.165 11.789 -4.249 1.00 0.00 H new ATOM 0 HG23 THR A 55 82.621 11.666 -3.233 1.00 0.00 H new ATOM 397 N ASN A 56 83.891 14.767 -2.168 1.00 0.00 N ATOM 398 CA ASN A 56 85.352 14.527 -1.930 1.00 0.00 C ATOM 399 C ASN A 56 85.555 13.573 -0.741 1.00 0.00 C ATOM 400 O ASN A 56 86.543 13.664 -0.034 1.00 0.00 O ATOM 401 CB ASN A 56 85.979 15.906 -1.645 1.00 0.00 C ATOM 402 CG ASN A 56 85.300 16.591 -0.448 1.00 0.00 C ATOM 403 OD1 ASN A 56 84.375 17.359 -0.617 1.00 0.00 O ATOM 404 ND2 ASN A 56 85.728 16.338 0.759 1.00 0.00 N ATOM 0 H ASN A 56 83.432 15.343 -1.462 1.00 0.00 H new ATOM 0 HA ASN A 56 85.823 14.058 -2.794 1.00 0.00 H new ATOM 0 HB2 ASN A 56 87.044 15.789 -1.444 1.00 0.00 H new ATOM 0 HB3 ASN A 56 85.889 16.539 -2.528 1.00 0.00 H new ATOM 0 HD21 ASN A 56 85.285 16.786 1.561 1.00 0.00 H new ATOM 0 HD22 ASN A 56 86.505 15.693 0.900 1.00 0.00 H new ATOM 411 N GLY A 57 84.623 12.670 -0.523 1.00 0.00 N ATOM 412 CA GLY A 57 84.792 11.620 0.530 1.00 0.00 C ATOM 413 C GLY A 57 84.766 10.237 -0.127 1.00 0.00 C ATOM 414 O GLY A 57 85.737 9.819 -0.734 1.00 0.00 O ATOM 0 H GLY A 57 83.744 12.618 -1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 57 85.734 11.767 1.059 1.00 0.00 H new ATOM 0 HA3 GLY A 57 83.996 11.699 1.270 1.00 0.00 H new ATOM 418 N HIS A 58 83.661 9.534 -0.004 1.00 0.00 N ATOM 419 CA HIS A 58 83.515 8.204 -0.676 1.00 0.00 C ATOM 420 C HIS A 58 82.102 8.069 -1.249 1.00 0.00 C ATOM 421 O HIS A 58 81.249 8.901 -1.003 1.00 0.00 O ATOM 422 CB HIS A 58 83.734 7.146 0.413 1.00 0.00 C ATOM 423 CG HIS A 58 85.047 7.255 1.144 1.00 0.00 C ATOM 424 ND1 HIS A 58 86.037 6.293 1.024 1.00 0.00 N ATOM 425 CD2 HIS A 58 85.541 8.194 2.015 1.00 0.00 C ATOM 426 CE1 HIS A 58 87.067 6.671 1.802 1.00 0.00 C ATOM 427 NE2 HIS A 58 86.817 7.824 2.430 1.00 0.00 N ATOM 0 H HIS A 58 82.849 9.830 0.538 1.00 0.00 H new ATOM 0 HA HIS A 58 84.227 8.089 -1.494 1.00 0.00 H new ATOM 0 HB2 HIS A 58 82.923 7.218 1.138 1.00 0.00 H new ATOM 0 HB3 HIS A 58 83.668 6.158 -0.042 1.00 0.00 H new ATOM 0 HD2 HIS A 58 85.019 9.085 2.331 1.00 0.00 H new ATOM 0 HE1 HIS A 58 87.984 6.111 1.907 1.00 0.00 H new ATOM 0 HE2 HIS A 58 87.429 8.325 3.074 1.00 0.00 H new ATOM 435 N CYS A 59 81.862 7.029 -2.010 1.00 0.00 N ATOM 436 CA CYS A 59 80.458 6.637 -2.350 1.00 0.00 C ATOM 437 C CYS A 59 79.994 5.588 -1.340 1.00 0.00 C ATOM 438 O CYS A 59 80.757 4.708 -0.980 1.00 0.00 O ATOM 439 CB CYS A 59 80.499 6.022 -3.758 1.00 0.00 C ATOM 440 SG CYS A 59 81.142 7.197 -4.984 1.00 0.00 S ATOM 0 H CYS A 59 82.583 6.431 -2.413 1.00 0.00 H new ATOM 0 HA CYS A 59 79.776 7.487 -2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 59 81.124 5.129 -3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 59 79.496 5.706 -4.047 1.00 0.00 H new ATOM 445 N PHE A 60 78.763 5.671 -0.883 1.00 0.00 N ATOM 446 CA PHE A 60 78.273 4.708 0.155 1.00 0.00 C ATOM 447 C PHE A 60 76.936 4.087 -0.273 1.00 0.00 C ATOM 448 O PHE A 60 76.154 4.707 -0.972 1.00 0.00 O ATOM 449 CB PHE A 60 78.155 5.524 1.461 1.00 0.00 C ATOM 450 CG PHE A 60 76.927 6.411 1.582 1.00 0.00 C ATOM 451 CD1 PHE A 60 75.731 5.888 2.165 1.00 0.00 C ATOM 452 CD2 PHE A 60 76.963 7.763 1.119 1.00 0.00 C ATOM 453 CE1 PHE A 60 74.572 6.714 2.285 1.00 0.00 C ATOM 454 CE2 PHE A 60 75.802 8.590 1.239 1.00 0.00 C ATOM 455 CZ PHE A 60 74.607 8.065 1.822 1.00 0.00 C ATOM 0 H PHE A 60 78.079 6.364 -1.185 1.00 0.00 H new ATOM 0 HA PHE A 60 78.953 3.868 0.293 1.00 0.00 H new ATOM 0 HB2 PHE A 60 78.162 4.830 2.302 1.00 0.00 H new ATOM 0 HB3 PHE A 60 79.042 6.150 1.557 1.00 0.00 H new ATOM 0 HD1 PHE A 60 75.704 4.867 2.515 1.00 0.00 H new ATOM 0 HD2 PHE A 60 77.866 8.160 0.679 1.00 0.00 H new ATOM 0 HE1 PHE A 60 73.669 6.317 2.726 1.00 0.00 H new ATOM 0 HE2 PHE A 60 75.828 9.611 0.889 1.00 0.00 H new ATOM 0 HZ PHE A 60 73.731 8.690 1.912 1.00 0.00 H new ATOM 465 N ALA A 61 76.686 2.870 0.153 1.00 0.00 N ATOM 466 CA ALA A 61 75.375 2.210 -0.121 1.00 0.00 C ATOM 467 C ALA A 61 75.049 1.229 1.006 1.00 0.00 C ATOM 468 O ALA A 61 75.931 0.583 1.543 1.00 0.00 O ATOM 469 CB ALA A 61 75.566 1.471 -1.446 1.00 0.00 C ATOM 0 H ALA A 61 77.345 2.302 0.685 1.00 0.00 H new ATOM 0 HA ALA A 61 74.551 2.922 -0.177 1.00 0.00 H new ATOM 0 HB1 ALA A 61 74.641 0.960 -1.714 1.00 0.00 H new ATOM 0 HB2 ALA A 61 75.825 2.186 -2.227 1.00 0.00 H new ATOM 0 HB3 ALA A 61 76.368 0.740 -1.343 1.00 0.00 H new ATOM 475 N ILE A 62 73.790 1.120 1.361 1.00 0.00 N ATOM 476 CA ILE A 62 73.398 0.338 2.573 1.00 0.00 C ATOM 477 C ILE A 62 72.059 -0.382 2.328 1.00 0.00 C ATOM 478 O ILE A 62 71.220 0.101 1.588 1.00 0.00 O ATOM 479 CB ILE A 62 73.300 1.383 3.706 1.00 0.00 C ATOM 480 CG1 ILE A 62 72.972 0.687 5.031 1.00 0.00 C ATOM 481 CG2 ILE A 62 72.219 2.431 3.402 1.00 0.00 C ATOM 482 CD1 ILE A 62 73.225 1.651 6.192 1.00 0.00 C ATOM 0 H ILE A 62 73.012 1.544 0.857 1.00 0.00 H new ATOM 0 HA ILE A 62 74.114 -0.444 2.825 1.00 0.00 H new ATOM 0 HB ILE A 62 74.263 1.888 3.781 1.00 0.00 H new ATOM 0 HG12 ILE A 62 71.932 0.362 5.035 1.00 0.00 H new ATOM 0 HG13 ILE A 62 73.586 -0.206 5.146 1.00 0.00 H new ATOM 0 HG21 ILE A 62 72.173 3.153 4.217 1.00 0.00 H new ATOM 0 HG22 ILE A 62 72.463 2.947 2.473 1.00 0.00 H new ATOM 0 HG23 ILE A 62 71.252 1.938 3.300 1.00 0.00 H new ATOM 0 HD11 ILE A 62 72.991 1.155 7.134 1.00 0.00 H new ATOM 0 HD12 ILE A 62 74.272 1.954 6.191 1.00 0.00 H new ATOM 0 HD13 ILE A 62 72.592 2.531 6.079 1.00 0.00 H new ATOM 494 N ILE A 63 71.871 -1.527 2.946 1.00 0.00 N ATOM 495 CA ILE A 63 70.590 -2.291 2.786 1.00 0.00 C ATOM 496 C ILE A 63 70.135 -2.857 4.144 1.00 0.00 C ATOM 497 O ILE A 63 70.829 -3.648 4.755 1.00 0.00 O ATOM 498 CB ILE A 63 70.907 -3.403 1.762 1.00 0.00 C ATOM 499 CG1 ILE A 63 69.652 -4.236 1.490 1.00 0.00 C ATOM 500 CG2 ILE A 63 72.015 -4.332 2.277 1.00 0.00 C ATOM 501 CD1 ILE A 63 69.842 -5.042 0.203 1.00 0.00 C ATOM 0 H ILE A 63 72.556 -1.968 3.559 1.00 0.00 H new ATOM 0 HA ILE A 63 69.767 -1.668 2.435 1.00 0.00 H new ATOM 0 HB ILE A 63 71.246 -2.923 0.844 1.00 0.00 H new ATOM 0 HG12 ILE A 63 69.460 -4.907 2.327 1.00 0.00 H new ATOM 0 HG13 ILE A 63 68.783 -3.584 1.398 1.00 0.00 H new ATOM 0 HG21 ILE A 63 72.216 -5.105 1.535 1.00 0.00 H new ATOM 0 HG22 ILE A 63 72.922 -3.754 2.454 1.00 0.00 H new ATOM 0 HG23 ILE A 63 71.695 -4.799 3.209 1.00 0.00 H new ATOM 0 HD11 ILE A 63 68.948 -5.635 0.010 1.00 0.00 H new ATOM 0 HD12 ILE A 63 70.013 -4.361 -0.631 1.00 0.00 H new ATOM 0 HD13 ILE A 63 70.700 -5.705 0.312 1.00 0.00 H new ATOM 513 N GLU A 64 68.972 -2.447 4.603 1.00 0.00 N ATOM 514 CA GLU A 64 68.451 -2.907 5.930 1.00 0.00 C ATOM 515 C GLU A 64 67.335 -3.937 5.740 1.00 0.00 C ATOM 516 O GLU A 64 66.565 -3.846 4.801 1.00 0.00 O ATOM 517 CB GLU A 64 67.891 -1.641 6.584 1.00 0.00 C ATOM 518 CG GLU A 64 69.040 -0.691 6.931 1.00 0.00 C ATOM 519 CD GLU A 64 68.493 0.524 7.684 1.00 0.00 C ATOM 520 OE1 GLU A 64 67.474 1.047 7.268 1.00 0.00 O ATOM 521 OE2 GLU A 64 69.107 0.911 8.666 1.00 0.00 O ATOM 0 H GLU A 64 68.355 -1.804 4.106 1.00 0.00 H new ATOM 0 HA GLU A 64 69.224 -3.384 6.533 1.00 0.00 H new ATOM 0 HB2 GLU A 64 67.191 -1.150 5.908 1.00 0.00 H new ATOM 0 HB3 GLU A 64 67.335 -1.900 7.485 1.00 0.00 H new ATOM 0 HG2 GLU A 64 69.780 -1.207 7.542 1.00 0.00 H new ATOM 0 HG3 GLU A 64 69.547 -0.370 6.021 1.00 0.00 H new ATOM 528 N GLU A 65 67.242 -4.904 6.627 1.00 0.00 N ATOM 529 CA GLU A 65 66.177 -5.950 6.515 1.00 0.00 C ATOM 530 C GLU A 65 65.039 -5.654 7.501 1.00 0.00 C ATOM 531 O GLU A 65 65.238 -5.672 8.703 1.00 0.00 O ATOM 532 CB GLU A 65 66.894 -7.258 6.874 1.00 0.00 C ATOM 533 CG GLU A 65 65.950 -8.460 6.697 1.00 0.00 C ATOM 534 CD GLU A 65 65.192 -8.745 8.001 1.00 0.00 C ATOM 535 OE1 GLU A 65 65.758 -8.537 9.064 1.00 0.00 O ATOM 536 OE2 GLU A 65 64.056 -9.180 7.915 1.00 0.00 O ATOM 0 H GLU A 65 67.864 -5.012 7.428 1.00 0.00 H new ATOM 0 HA GLU A 65 65.722 -5.991 5.525 1.00 0.00 H new ATOM 0 HB2 GLU A 65 67.773 -7.383 6.241 1.00 0.00 H new ATOM 0 HB3 GLU A 65 67.247 -7.215 7.904 1.00 0.00 H new ATOM 0 HG2 GLU A 65 65.241 -8.258 5.894 1.00 0.00 H new ATOM 0 HG3 GLU A 65 66.523 -9.339 6.403 1.00 0.00 H new ATOM 543 N ASP A 66 63.853 -5.391 6.994 1.00 0.00 N ATOM 544 CA ASP A 66 62.711 -4.983 7.880 1.00 0.00 C ATOM 545 C ASP A 66 62.000 -6.219 8.446 1.00 0.00 C ATOM 546 O ASP A 66 62.318 -7.337 8.089 1.00 0.00 O ATOM 547 CB ASP A 66 61.764 -4.140 7.004 1.00 0.00 C ATOM 548 CG ASP A 66 61.246 -4.941 5.799 1.00 0.00 C ATOM 549 OD1 ASP A 66 60.644 -5.980 6.011 1.00 0.00 O ATOM 550 OD2 ASP A 66 61.454 -4.490 4.685 1.00 0.00 O ATOM 0 H ASP A 66 63.627 -5.442 6.001 1.00 0.00 H new ATOM 0 HA ASP A 66 63.056 -4.406 8.738 1.00 0.00 H new ATOM 0 HB2 ASP A 66 60.921 -3.798 7.604 1.00 0.00 H new ATOM 0 HB3 ASP A 66 62.287 -3.251 6.653 1.00 0.00 H new ATOM 555 N ASP A 67 61.038 -6.013 9.318 1.00 0.00 N ATOM 556 CA ASP A 67 60.389 -7.164 10.043 1.00 0.00 C ATOM 557 C ASP A 67 59.711 -8.147 9.073 1.00 0.00 C ATOM 558 O ASP A 67 59.427 -9.272 9.445 1.00 0.00 O ATOM 559 CB ASP A 67 59.342 -6.537 10.972 1.00 0.00 C ATOM 560 CG ASP A 67 60.042 -5.701 12.046 1.00 0.00 C ATOM 561 OD1 ASP A 67 61.019 -6.179 12.600 1.00 0.00 O ATOM 562 OD2 ASP A 67 59.589 -4.597 12.296 1.00 0.00 O ATOM 0 H ASP A 67 60.671 -5.093 9.562 1.00 0.00 H new ATOM 0 HA ASP A 67 61.137 -7.740 10.589 1.00 0.00 H new ATOM 0 HB2 ASP A 67 58.660 -5.911 10.397 1.00 0.00 H new ATOM 0 HB3 ASP A 67 58.741 -7.318 11.439 1.00 0.00 H new ATOM 567 N GLN A 68 59.452 -7.737 7.848 1.00 0.00 N ATOM 568 CA GLN A 68 58.822 -8.661 6.847 1.00 0.00 C ATOM 569 C GLN A 68 59.879 -9.392 5.998 1.00 0.00 C ATOM 570 O GLN A 68 59.547 -10.318 5.277 1.00 0.00 O ATOM 571 CB GLN A 68 57.958 -7.762 5.959 1.00 0.00 C ATOM 572 CG GLN A 68 56.729 -7.295 6.744 1.00 0.00 C ATOM 573 CD GLN A 68 55.758 -8.466 6.920 1.00 0.00 C ATOM 574 OE1 GLN A 68 55.454 -9.164 5.972 1.00 0.00 O ATOM 575 NE2 GLN A 68 55.257 -8.711 8.099 1.00 0.00 N ATOM 0 H GLN A 68 59.651 -6.799 7.500 1.00 0.00 H new ATOM 0 HA GLN A 68 58.243 -9.440 7.343 1.00 0.00 H new ATOM 0 HB2 GLN A 68 58.536 -6.901 5.623 1.00 0.00 H new ATOM 0 HB3 GLN A 68 57.647 -8.305 5.067 1.00 0.00 H new ATOM 0 HG2 GLN A 68 57.031 -6.910 7.718 1.00 0.00 H new ATOM 0 HG3 GLN A 68 56.237 -6.477 6.217 1.00 0.00 H new ATOM 0 HE21 GLN A 68 55.513 -8.125 8.894 1.00 0.00 H new ATOM 0 HE22 GLN A 68 54.610 -9.489 8.226 1.00 0.00 H new ATOM 584 N GLY A 69 61.134 -8.993 6.073 1.00 0.00 N ATOM 585 CA GLY A 69 62.214 -9.695 5.308 1.00 0.00 C ATOM 586 C GLY A 69 62.395 -9.080 3.911 1.00 0.00 C ATOM 587 O GLY A 69 62.970 -9.707 3.038 1.00 0.00 O ATOM 0 H GLY A 69 61.454 -8.205 6.637 1.00 0.00 H new ATOM 0 HA2 GLY A 69 63.152 -9.634 5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 69 61.968 -10.753 5.214 1.00 0.00 H new ATOM 591 N GLU A 70 61.913 -7.872 3.687 1.00 0.00 N ATOM 592 CA GLU A 70 62.273 -7.125 2.443 1.00 0.00 C ATOM 593 C GLU A 70 63.470 -6.201 2.676 1.00 0.00 C ATOM 594 O GLU A 70 63.672 -5.714 3.773 1.00 0.00 O ATOM 595 CB GLU A 70 61.018 -6.331 2.070 1.00 0.00 C ATOM 596 CG GLU A 70 59.909 -7.297 1.644 1.00 0.00 C ATOM 597 CD GLU A 70 58.690 -6.503 1.167 1.00 0.00 C ATOM 598 OE1 GLU A 70 58.336 -5.540 1.828 1.00 0.00 O ATOM 599 OE2 GLU A 70 58.133 -6.871 0.145 1.00 0.00 O ATOM 0 H GLU A 70 61.284 -7.376 4.318 1.00 0.00 H new ATOM 0 HA GLU A 70 62.574 -7.799 1.641 1.00 0.00 H new ATOM 0 HB2 GLU A 70 60.687 -5.733 2.919 1.00 0.00 H new ATOM 0 HB3 GLU A 70 61.241 -5.637 1.260 1.00 0.00 H new ATOM 0 HG2 GLU A 70 60.267 -7.948 0.846 1.00 0.00 H new ATOM 0 HG3 GLU A 70 59.632 -7.940 2.480 1.00 0.00 H new ATOM 606 N THR A 71 64.262 -5.967 1.652 1.00 0.00 N ATOM 607 CA THR A 71 65.425 -5.032 1.783 1.00 0.00 C ATOM 608 C THR A 71 65.037 -3.626 1.316 1.00 0.00 C ATOM 609 O THR A 71 64.408 -3.459 0.286 1.00 0.00 O ATOM 610 CB THR A 71 66.637 -5.553 0.987 1.00 0.00 C ATOM 611 OG1 THR A 71 66.196 -6.075 -0.272 1.00 0.00 O ATOM 612 CG2 THR A 71 67.346 -6.655 1.758 1.00 0.00 C ATOM 0 H THR A 71 64.150 -6.386 0.729 1.00 0.00 H new ATOM 0 HA THR A 71 65.706 -4.981 2.835 1.00 0.00 H new ATOM 0 HB THR A 71 67.329 -4.726 0.827 1.00 0.00 H new ATOM 0 HG1 THR A 71 66.968 -6.404 -0.778 1.00 0.00 H new ATOM 0 HG21 THR A 71 68.199 -7.011 1.181 1.00 0.00 H new ATOM 0 HG22 THR A 71 67.692 -6.265 2.715 1.00 0.00 H new ATOM 0 HG23 THR A 71 66.655 -7.480 1.931 1.00 0.00 H new ATOM 620 N THR A 72 65.413 -2.625 2.079 1.00 0.00 N ATOM 621 CA THR A 72 65.296 -1.213 1.603 1.00 0.00 C ATOM 622 C THR A 72 66.681 -0.726 1.166 1.00 0.00 C ATOM 623 O THR A 72 67.561 -0.533 1.988 1.00 0.00 O ATOM 624 CB THR A 72 64.772 -0.366 2.767 1.00 0.00 C ATOM 625 OG1 THR A 72 65.512 -0.664 3.943 1.00 0.00 O ATOM 626 CG2 THR A 72 63.294 -0.678 2.996 1.00 0.00 C ATOM 0 H THR A 72 65.798 -2.730 3.018 1.00 0.00 H new ATOM 0 HA THR A 72 64.613 -1.134 0.757 1.00 0.00 H new ATOM 0 HB THR A 72 64.886 0.692 2.529 1.00 0.00 H new ATOM 0 HG1 THR A 72 66.463 -0.747 3.719 1.00 0.00 H new ATOM 0 HG21 THR A 72 62.919 -0.076 3.824 1.00 0.00 H new ATOM 0 HG22 THR A 72 62.729 -0.445 2.093 1.00 0.00 H new ATOM 0 HG23 THR A 72 63.178 -1.735 3.234 1.00 0.00 H new ATOM 634 N LEU A 73 66.869 -0.530 -0.119 1.00 0.00 N ATOM 635 CA LEU A 73 68.217 -0.156 -0.651 1.00 0.00 C ATOM 636 C LEU A 73 68.317 1.359 -0.847 1.00 0.00 C ATOM 637 O LEU A 73 67.427 1.972 -1.410 1.00 0.00 O ATOM 638 CB LEU A 73 68.328 -0.877 -1.997 1.00 0.00 C ATOM 639 CG LEU A 73 68.572 -2.370 -1.763 1.00 0.00 C ATOM 640 CD1 LEU A 73 67.238 -3.073 -1.502 1.00 0.00 C ATOM 641 CD2 LEU A 73 69.232 -2.980 -3.001 1.00 0.00 C ATOM 0 H LEU A 73 66.139 -0.614 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 73 69.017 -0.438 0.033 1.00 0.00 H new ATOM 0 HB2 LEU A 73 67.414 -0.734 -2.574 1.00 0.00 H new ATOM 0 HB3 LEU A 73 69.144 -0.452 -2.582 1.00 0.00 H new ATOM 0 HG LEU A 73 69.226 -2.498 -0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 73 67.413 -4.136 -1.336 1.00 0.00 H new ATOM 0 HD12 LEU A 73 66.765 -2.641 -0.620 1.00 0.00 H new ATOM 0 HD13 LEU A 73 66.584 -2.944 -2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 73 69.406 -4.043 -2.834 1.00 0.00 H new ATOM 0 HD22 LEU A 73 68.578 -2.850 -3.863 1.00 0.00 H new ATOM 0 HD23 LEU A 73 70.183 -2.482 -3.189 1.00 0.00 H new ATOM 653 N ALA A 74 69.394 1.955 -0.387 1.00 0.00 N ATOM 654 CA ALA A 74 69.626 3.414 -0.623 1.00 0.00 C ATOM 655 C ALA A 74 71.125 3.704 -0.740 1.00 0.00 C ATOM 656 O ALA A 74 71.935 3.075 -0.081 1.00 0.00 O ATOM 657 CB ALA A 74 69.041 4.114 0.604 1.00 0.00 C ATOM 0 H ALA A 74 70.127 1.487 0.146 1.00 0.00 H new ATOM 0 HA ALA A 74 69.164 3.757 -1.549 1.00 0.00 H new ATOM 0 HB1 ALA A 74 69.173 5.191 0.506 1.00 0.00 H new ATOM 0 HB2 ALA A 74 67.978 3.884 0.682 1.00 0.00 H new ATOM 0 HB3 ALA A 74 69.554 3.766 1.501 1.00 0.00 H new ATOM 663 N SER A 75 71.491 4.649 -1.577 1.00 0.00 N ATOM 664 CA SER A 75 72.925 5.057 -1.709 1.00 0.00 C ATOM 665 C SER A 75 73.016 6.567 -1.947 1.00 0.00 C ATOM 666 O SER A 75 72.022 7.208 -2.239 1.00 0.00 O ATOM 667 CB SER A 75 73.459 4.279 -2.912 1.00 0.00 C ATOM 668 OG SER A 75 72.780 4.705 -4.085 1.00 0.00 O ATOM 0 H SER A 75 70.847 5.160 -2.181 1.00 0.00 H new ATOM 0 HA SER A 75 73.503 4.842 -0.810 1.00 0.00 H new ATOM 0 HB2 SER A 75 74.531 4.443 -3.019 1.00 0.00 H new ATOM 0 HB3 SER A 75 73.313 3.209 -2.762 1.00 0.00 H new ATOM 0 HG SER A 75 73.121 4.209 -4.859 1.00 0.00 H new ATOM 674 N GLY A 76 74.200 7.130 -1.824 1.00 0.00 N ATOM 675 CA GLY A 76 74.371 8.602 -2.037 1.00 0.00 C ATOM 676 C GLY A 76 75.829 9.007 -1.801 1.00 0.00 C ATOM 677 O GLY A 76 76.715 8.169 -1.764 1.00 0.00 O ATOM 0 H GLY A 76 75.055 6.629 -1.584 1.00 0.00 H new ATOM 0 HA2 GLY A 76 74.072 8.867 -3.051 1.00 0.00 H new ATOM 0 HA3 GLY A 76 73.719 9.153 -1.359 1.00 0.00 H new ATOM 681 N CYS A 77 76.072 10.291 -1.641 1.00 0.00 N ATOM 682 CA CYS A 77 77.471 10.805 -1.497 1.00 0.00 C ATOM 683 C CYS A 77 77.824 10.977 -0.017 1.00 0.00 C ATOM 684 O CYS A 77 77.058 11.542 0.745 1.00 0.00 O ATOM 685 CB CYS A 77 77.466 12.170 -2.201 1.00 0.00 C ATOM 686 SG CYS A 77 77.842 11.968 -3.961 1.00 0.00 S ATOM 0 H CYS A 77 75.350 11.010 -1.604 1.00 0.00 H new ATOM 0 HA CYS A 77 78.205 10.122 -1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 77 76.492 12.645 -2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 77 78.201 12.829 -1.738 1.00 0.00 H new ATOM 691 N MET A 78 78.980 10.495 0.385 1.00 0.00 N ATOM 692 CA MET A 78 79.446 10.686 1.793 1.00 0.00 C ATOM 693 C MET A 78 80.477 11.818 1.858 1.00 0.00 C ATOM 694 O MET A 78 81.500 11.764 1.199 1.00 0.00 O ATOM 695 CB MET A 78 80.093 9.354 2.180 1.00 0.00 C ATOM 696 CG MET A 78 80.388 9.346 3.681 1.00 0.00 C ATOM 697 SD MET A 78 81.251 7.816 4.120 1.00 0.00 S ATOM 698 CE MET A 78 79.826 6.705 3.999 1.00 0.00 C ATOM 0 H MET A 78 79.623 9.973 -0.210 1.00 0.00 H new ATOM 0 HA MET A 78 78.631 10.956 2.465 1.00 0.00 H new ATOM 0 HB2 MET A 78 79.429 8.528 1.925 1.00 0.00 H new ATOM 0 HB3 MET A 78 81.015 9.208 1.617 1.00 0.00 H new ATOM 0 HG2 MET A 78 80.998 10.209 3.947 1.00 0.00 H new ATOM 0 HG3 MET A 78 79.459 9.427 4.245 1.00 0.00 H new ATOM 0 HE1 MET A 78 79.555 6.351 4.994 1.00 0.00 H new ATOM 0 HE2 MET A 78 78.983 7.241 3.563 1.00 0.00 H new ATOM 0 HE3 MET A 78 80.081 5.854 3.368 1.00 0.00 H new ATOM 708 N LYS A 79 80.206 12.835 2.648 1.00 0.00 N ATOM 709 CA LYS A 79 81.192 13.957 2.819 1.00 0.00 C ATOM 710 C LYS A 79 82.458 13.452 3.529 1.00 0.00 C ATOM 711 O LYS A 79 82.466 12.372 4.092 1.00 0.00 O ATOM 712 CB LYS A 79 80.481 15.042 3.651 1.00 0.00 C ATOM 713 CG LYS A 79 80.055 14.503 5.026 1.00 0.00 C ATOM 714 CD LYS A 79 79.614 15.669 5.914 1.00 0.00 C ATOM 715 CE LYS A 79 79.736 15.270 7.388 1.00 0.00 C ATOM 716 NZ LYS A 79 79.796 16.560 8.130 1.00 0.00 N ATOM 0 H LYS A 79 79.343 12.937 3.183 1.00 0.00 H new ATOM 0 HA LYS A 79 81.510 14.359 1.857 1.00 0.00 H new ATOM 0 HB2 LYS A 79 81.146 15.896 3.783 1.00 0.00 H new ATOM 0 HB3 LYS A 79 79.605 15.401 3.111 1.00 0.00 H new ATOM 0 HG2 LYS A 79 79.239 13.789 4.912 1.00 0.00 H new ATOM 0 HG3 LYS A 79 80.883 13.969 5.492 1.00 0.00 H new ATOM 0 HD2 LYS A 79 80.230 16.545 5.712 1.00 0.00 H new ATOM 0 HD3 LYS A 79 78.584 15.944 5.686 1.00 0.00 H new ATOM 0 HE2 LYS A 79 78.884 14.670 7.707 1.00 0.00 H new ATOM 0 HE3 LYS A 79 80.630 14.672 7.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 79.880 16.371 9.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 80.621 17.107 7.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 78.929 17.105 7.950 1.00 0.00 H new ATOM 994 N ARG A 97 71.828 -5.242 8.984 1.00 0.00 N ATOM 995 CA ARG A 97 71.912 -4.705 7.593 1.00 0.00 C ATOM 996 C ARG A 97 73.315 -4.946 7.019 1.00 0.00 C ATOM 997 O ARG A 97 74.241 -5.257 7.748 1.00 0.00 O ATOM 998 CB ARG A 97 71.593 -3.201 7.700 1.00 0.00 C ATOM 999 CG ARG A 97 72.605 -2.488 8.610 1.00 0.00 C ATOM 1000 CD ARG A 97 72.199 -1.022 8.780 1.00 0.00 C ATOM 1001 NE ARG A 97 73.202 -0.447 9.734 1.00 0.00 N ATOM 1002 CZ ARG A 97 74.441 -0.157 9.372 1.00 0.00 C ATOM 1003 NH1 ARG A 97 74.889 -0.363 8.153 1.00 0.00 N ATOM 1004 NH2 ARG A 97 75.252 0.350 10.261 1.00 0.00 N ATOM 0 HA ARG A 97 71.212 -5.199 6.919 1.00 0.00 H new ATOM 0 HB2 ARG A 97 71.610 -2.750 6.708 1.00 0.00 H new ATOM 0 HB3 ARG A 97 70.586 -3.066 8.094 1.00 0.00 H new ATOM 0 HG2 ARG A 97 72.645 -2.980 9.582 1.00 0.00 H new ATOM 0 HG3 ARG A 97 73.604 -2.551 8.179 1.00 0.00 H new ATOM 0 HD2 ARG A 97 72.215 -0.495 7.826 1.00 0.00 H new ATOM 0 HD3 ARG A 97 71.186 -0.937 9.174 1.00 0.00 H new ATOM 0 HE ARG A 97 72.919 -0.273 10.698 1.00 0.00 H new ATOM 0 HH11 ARG A 97 74.273 -0.761 7.444 1.00 0.00 H new ATOM 0 HH12 ARG A 97 75.852 -0.125 7.917 1.00 0.00 H new ATOM 0 HH21 ARG A 97 74.926 0.515 11.213 1.00 0.00 H new ATOM 0 HH22 ARG A 97 76.211 0.581 10.003 1.00 0.00 H new ATOM 1018 N THR A 98 73.461 -4.807 5.723 1.00 0.00 N ATOM 1019 CA THR A 98 74.818 -4.842 5.096 1.00 0.00 C ATOM 1020 C THR A 98 75.156 -3.459 4.538 1.00 0.00 C ATOM 1021 O THR A 98 74.274 -2.726 4.128 1.00 0.00 O ATOM 1022 CB THR A 98 74.715 -5.870 3.966 1.00 0.00 C ATOM 1023 OG1 THR A 98 74.101 -7.054 4.457 1.00 0.00 O ATOM 1024 CG2 THR A 98 76.116 -6.200 3.446 1.00 0.00 C ATOM 0 H THR A 98 72.691 -4.670 5.068 1.00 0.00 H new ATOM 0 HA THR A 98 75.601 -5.108 5.806 1.00 0.00 H new ATOM 0 HB THR A 98 74.114 -5.458 3.155 1.00 0.00 H new ATOM 0 HG1 THR A 98 74.790 -7.662 4.798 1.00 0.00 H new ATOM 0 HG21 THR A 98 76.042 -6.932 2.642 1.00 0.00 H new ATOM 0 HG22 THR A 98 76.587 -5.292 3.069 1.00 0.00 H new ATOM 0 HG23 THR A 98 76.718 -6.611 4.257 1.00 0.00 H new ATOM 1032 N ILE A 99 76.419 -3.104 4.524 1.00 0.00 N ATOM 1033 CA ILE A 99 76.825 -1.748 4.037 1.00 0.00 C ATOM 1034 C ILE A 99 78.154 -1.840 3.273 1.00 0.00 C ATOM 1035 O ILE A 99 78.940 -2.745 3.496 1.00 0.00 O ATOM 1036 CB ILE A 99 76.932 -0.878 5.306 1.00 0.00 C ATOM 1037 CG1 ILE A 99 77.260 0.569 4.912 1.00 0.00 C ATOM 1038 CG2 ILE A 99 78.020 -1.409 6.252 1.00 0.00 C ATOM 1039 CD1 ILE A 99 77.027 1.493 6.109 1.00 0.00 C ATOM 0 H ILE A 99 77.189 -3.698 4.831 1.00 0.00 H new ATOM 0 HA ILE A 99 76.111 -1.316 3.336 1.00 0.00 H new ATOM 0 HB ILE A 99 75.975 -0.915 5.827 1.00 0.00 H new ATOM 0 HG12 ILE A 99 78.296 0.640 4.581 1.00 0.00 H new ATOM 0 HG13 ILE A 99 76.636 0.879 4.074 1.00 0.00 H new ATOM 0 HG21 ILE A 99 78.073 -0.776 7.138 1.00 0.00 H new ATOM 0 HG22 ILE A 99 77.778 -2.429 6.549 1.00 0.00 H new ATOM 0 HG23 ILE A 99 78.983 -1.399 5.741 1.00 0.00 H new ATOM 0 HD11 ILE A 99 77.260 2.520 5.827 1.00 0.00 H new ATOM 0 HD12 ILE A 99 75.984 1.430 6.420 1.00 0.00 H new ATOM 0 HD13 ILE A 99 77.670 1.188 6.935 1.00 0.00 H new ATOM 1051 N GLU A 100 78.395 -0.909 2.378 1.00 0.00 N ATOM 1052 CA GLU A 100 79.651 -0.935 1.565 1.00 0.00 C ATOM 1053 C GLU A 100 80.175 0.487 1.335 1.00 0.00 C ATOM 1054 O GLU A 100 79.409 1.433 1.276 1.00 0.00 O ATOM 1055 CB GLU A 100 79.254 -1.582 0.235 1.00 0.00 C ATOM 1056 CG GLU A 100 78.905 -3.054 0.465 1.00 0.00 C ATOM 1057 CD GLU A 100 78.671 -3.743 -0.882 1.00 0.00 C ATOM 1058 OE1 GLU A 100 77.989 -3.162 -1.713 1.00 0.00 O ATOM 1059 OE2 GLU A 100 79.177 -4.838 -1.061 1.00 0.00 O ATOM 0 H GLU A 100 77.770 -0.128 2.176 1.00 0.00 H new ATOM 0 HA GLU A 100 80.448 -1.485 2.065 1.00 0.00 H new ATOM 0 HB2 GLU A 100 78.400 -1.058 -0.195 1.00 0.00 H new ATOM 0 HB3 GLU A 100 80.072 -1.499 -0.480 1.00 0.00 H new ATOM 0 HG2 GLU A 100 79.713 -3.550 1.003 1.00 0.00 H new ATOM 0 HG3 GLU A 100 78.013 -3.134 1.086 1.00 0.00 H new ATOM 1066 N CYS A 101 81.478 0.628 1.206 1.00 0.00 N ATOM 1067 CA CYS A 101 82.101 1.979 1.028 1.00 0.00 C ATOM 1068 C CYS A 101 83.264 1.880 0.037 1.00 0.00 C ATOM 1069 O CYS A 101 84.031 0.934 0.078 1.00 0.00 O ATOM 1070 CB CYS A 101 82.624 2.368 2.415 1.00 0.00 C ATOM 1071 SG CYS A 101 81.244 2.613 3.563 1.00 0.00 S ATOM 0 H CYS A 101 82.141 -0.147 1.217 1.00 0.00 H new ATOM 0 HA CYS A 101 81.395 2.713 0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 101 83.286 1.589 2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 101 83.214 3.282 2.345 1.00 0.00 H new ATOM 0 HG CYS A 101 80.128 2.306 2.972 1.00 0.00 H new ATOM 1076 N CYS A 102 83.397 2.846 -0.848 1.00 0.00 N ATOM 1077 CA CYS A 102 84.450 2.765 -1.916 1.00 0.00 C ATOM 1078 C CYS A 102 84.793 4.159 -2.453 1.00 0.00 C ATOM 1079 O CYS A 102 83.917 4.937 -2.784 1.00 0.00 O ATOM 1080 CB CYS A 102 83.887 1.857 -3.028 1.00 0.00 C ATOM 1081 SG CYS A 102 82.277 2.447 -3.632 1.00 0.00 S ATOM 0 H CYS A 102 82.821 3.687 -0.876 1.00 0.00 H new ATOM 0 HA CYS A 102 85.378 2.353 -1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 102 84.594 1.817 -3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 102 83.783 0.840 -2.649 1.00 0.00 H new ATOM 1086 N ARG A 103 86.072 4.469 -2.537 1.00 0.00 N ATOM 1087 CA ARG A 103 86.513 5.832 -2.971 1.00 0.00 C ATOM 1088 C ARG A 103 87.036 5.798 -4.416 1.00 0.00 C ATOM 1089 O ARG A 103 88.096 6.322 -4.719 1.00 0.00 O ATOM 1090 CB ARG A 103 87.628 6.209 -1.990 1.00 0.00 C ATOM 1091 CG ARG A 103 87.913 7.710 -2.091 1.00 0.00 C ATOM 1092 CD ARG A 103 89.040 8.083 -1.122 1.00 0.00 C ATOM 1093 NE ARG A 103 89.166 9.579 -1.203 1.00 0.00 N ATOM 1094 CZ ARG A 103 89.699 10.296 -0.229 1.00 0.00 C ATOM 1095 NH1 ARG A 103 90.176 9.756 0.872 1.00 0.00 N ATOM 1096 NH2 ARG A 103 89.761 11.593 -0.367 1.00 0.00 N ATOM 0 H ARG A 103 86.833 3.825 -2.320 1.00 0.00 H new ATOM 0 HA ARG A 103 85.698 6.556 -2.961 1.00 0.00 H new ATOM 0 HB2 ARG A 103 87.334 5.952 -0.972 1.00 0.00 H new ATOM 0 HB3 ARG A 103 88.531 5.641 -2.214 1.00 0.00 H new ATOM 0 HG2 ARG A 103 88.196 7.969 -3.111 1.00 0.00 H new ATOM 0 HG3 ARG A 103 87.013 8.278 -1.855 1.00 0.00 H new ATOM 0 HD2 ARG A 103 88.805 7.764 -0.107 1.00 0.00 H new ATOM 0 HD3 ARG A 103 89.974 7.595 -1.401 1.00 0.00 H new ATOM 0 HE ARG A 103 88.829 10.057 -2.038 1.00 0.00 H new ATOM 0 HH11 ARG A 103 90.143 8.745 1.000 1.00 0.00 H new ATOM 0 HH12 ARG A 103 90.579 10.349 1.598 1.00 0.00 H new ATOM 0 HH21 ARG A 103 89.402 12.033 -1.214 1.00 0.00 H new ATOM 0 HH22 ARG A 103 90.168 12.166 0.372 1.00 0.00 H new ATOM 1110 N THR A 104 86.289 5.183 -5.301 1.00 0.00 N ATOM 1111 CA THR A 104 86.655 5.177 -6.752 1.00 0.00 C ATOM 1112 C THR A 104 85.410 5.432 -7.603 1.00 0.00 C ATOM 1113 O THR A 104 84.307 5.101 -7.212 1.00 0.00 O ATOM 1114 CB THR A 104 87.234 3.784 -7.014 1.00 0.00 C ATOM 1115 OG1 THR A 104 86.352 2.797 -6.504 1.00 0.00 O ATOM 1116 CG2 THR A 104 88.594 3.660 -6.324 1.00 0.00 C ATOM 0 H THR A 104 85.431 4.679 -5.076 1.00 0.00 H new ATOM 0 HA THR A 104 87.373 5.957 -7.007 1.00 0.00 H new ATOM 0 HB THR A 104 87.355 3.639 -8.087 1.00 0.00 H new ATOM 0 HG1 THR A 104 86.724 1.906 -6.674 1.00 0.00 H new ATOM 0 HG21 THR A 104 89.007 2.669 -6.510 1.00 0.00 H new ATOM 0 HG22 THR A 104 89.273 4.416 -6.719 1.00 0.00 H new ATOM 0 HG23 THR A 104 88.472 3.807 -5.251 1.00 0.00 H new ATOM 1124 N ASN A 105 85.583 6.013 -8.764 1.00 0.00 N ATOM 1125 CA ASN A 105 84.422 6.634 -9.493 1.00 0.00 C ATOM 1126 C ASN A 105 83.352 5.593 -9.849 1.00 0.00 C ATOM 1127 O ASN A 105 83.646 4.534 -10.372 1.00 0.00 O ATOM 1128 CB ASN A 105 85.001 7.292 -10.760 1.00 0.00 C ATOM 1129 CG ASN A 105 85.719 6.255 -11.638 1.00 0.00 C ATOM 1130 OD1 ASN A 105 86.604 5.561 -11.177 1.00 0.00 O ATOM 1131 ND2 ASN A 105 85.370 6.122 -12.888 1.00 0.00 N ATOM 0 H ASN A 105 86.480 6.087 -9.244 1.00 0.00 H new ATOM 0 HA ASN A 105 83.923 7.369 -8.862 1.00 0.00 H new ATOM 0 HB2 ASN A 105 84.199 7.763 -11.329 1.00 0.00 H new ATOM 0 HB3 ASN A 105 85.698 8.081 -10.478 1.00 0.00 H new ATOM 0 HD21 ASN A 105 85.840 5.436 -13.478 1.00 0.00 H new ATOM 0 HD22 ASN A 105 84.627 6.704 -13.275 1.00 0.00 H new ATOM 1138 N LEU A 106 82.102 5.910 -9.559 1.00 0.00 N ATOM 1139 CA LEU A 106 80.944 4.993 -9.865 1.00 0.00 C ATOM 1140 C LEU A 106 81.172 3.577 -9.313 1.00 0.00 C ATOM 1141 O LEU A 106 80.637 2.618 -9.840 1.00 0.00 O ATOM 1142 CB LEU A 106 80.824 4.953 -11.398 1.00 0.00 C ATOM 1143 CG LEU A 106 80.538 6.355 -11.949 1.00 0.00 C ATOM 1144 CD1 LEU A 106 80.661 6.337 -13.474 1.00 0.00 C ATOM 1145 CD2 LEU A 106 79.121 6.785 -11.557 1.00 0.00 C ATOM 0 H LEU A 106 81.832 6.786 -9.113 1.00 0.00 H new ATOM 0 HA LEU A 106 80.033 5.362 -9.393 1.00 0.00 H new ATOM 0 HB2 LEU A 106 81.746 4.566 -11.831 1.00 0.00 H new ATOM 0 HB3 LEU A 106 80.025 4.271 -11.689 1.00 0.00 H new ATOM 0 HG LEU A 106 81.257 7.060 -11.532 1.00 0.00 H new ATOM 0 HD11 LEU A 106 80.458 7.333 -13.867 1.00 0.00 H new ATOM 0 HD12 LEU A 106 81.670 6.035 -13.754 1.00 0.00 H new ATOM 0 HD13 LEU A 106 79.943 5.630 -13.889 1.00 0.00 H new ATOM 0 HD21 LEU A 106 78.921 7.782 -11.950 1.00 0.00 H new ATOM 0 HD22 LEU A 106 78.399 6.080 -11.971 1.00 0.00 H new ATOM 0 HD23 LEU A 106 79.032 6.799 -10.471 1.00 0.00 H new ATOM 1157 N CYS A 107 81.956 3.449 -8.263 1.00 0.00 N ATOM 1158 CA CYS A 107 82.158 2.101 -7.621 1.00 0.00 C ATOM 1159 C CYS A 107 80.844 1.545 -7.046 1.00 0.00 C ATOM 1160 O CYS A 107 80.715 0.348 -6.857 1.00 0.00 O ATOM 1161 CB CYS A 107 83.213 2.285 -6.513 1.00 0.00 C ATOM 1162 SG CYS A 107 82.692 3.515 -5.280 1.00 0.00 S ATOM 0 H CYS A 107 82.464 4.216 -7.823 1.00 0.00 H new ATOM 0 HA CYS A 107 82.495 1.376 -8.362 1.00 0.00 H new ATOM 0 HB2 CYS A 107 83.392 1.330 -6.020 1.00 0.00 H new ATOM 0 HB3 CYS A 107 84.158 2.596 -6.959 1.00 0.00 H new ATOM 1167 N ASN A 108 79.879 2.398 -6.770 1.00 0.00 N ATOM 1168 CA ASN A 108 78.553 1.916 -6.255 1.00 0.00 C ATOM 1169 C ASN A 108 77.571 1.648 -7.407 1.00 0.00 C ATOM 1170 O ASN A 108 76.636 0.883 -7.248 1.00 0.00 O ATOM 1171 CB ASN A 108 78.029 3.042 -5.353 1.00 0.00 C ATOM 1172 CG ASN A 108 78.507 2.819 -3.915 1.00 0.00 C ATOM 1173 OD1 ASN A 108 79.454 3.438 -3.474 1.00 0.00 O ATOM 1174 ND2 ASN A 108 77.886 1.956 -3.161 1.00 0.00 N ATOM 0 H ASN A 108 79.954 3.409 -6.880 1.00 0.00 H new ATOM 0 HA ASN A 108 78.657 0.975 -5.715 1.00 0.00 H new ATOM 0 HB2 ASN A 108 78.382 4.007 -5.718 1.00 0.00 H new ATOM 0 HB3 ASN A 108 76.940 3.068 -5.384 1.00 0.00 H new ATOM 0 HD21 ASN A 108 78.196 1.801 -2.202 1.00 0.00 H new ATOM 0 HD22 ASN A 108 77.090 1.435 -3.530 1.00 0.00 H new ATOM 1181 N GLN A 109 77.773 2.264 -8.557 1.00 0.00 N ATOM 1182 CA GLN A 109 76.789 2.121 -9.691 1.00 0.00 C ATOM 1183 C GLN A 109 76.673 0.655 -10.130 1.00 0.00 C ATOM 1184 O GLN A 109 75.595 0.186 -10.452 1.00 0.00 O ATOM 1185 CB GLN A 109 77.347 2.971 -10.840 1.00 0.00 C ATOM 1186 CG GLN A 109 76.290 3.104 -11.938 1.00 0.00 C ATOM 1187 CD GLN A 109 76.872 3.894 -13.113 1.00 0.00 C ATOM 1188 OE1 GLN A 109 76.915 5.107 -13.084 1.00 0.00 O ATOM 1189 NE2 GLN A 109 77.326 3.250 -14.155 1.00 0.00 N ATOM 0 H GLN A 109 78.576 2.859 -8.759 1.00 0.00 H new ATOM 0 HA GLN A 109 75.793 2.446 -9.391 1.00 0.00 H new ATOM 0 HB2 GLN A 109 77.630 3.957 -10.472 1.00 0.00 H new ATOM 0 HB3 GLN A 109 78.249 2.510 -11.243 1.00 0.00 H new ATOM 0 HG2 GLN A 109 75.971 2.117 -12.272 1.00 0.00 H new ATOM 0 HG3 GLN A 109 75.407 3.609 -11.548 1.00 0.00 H new ATOM 0 HE21 GLN A 109 77.290 2.231 -14.180 1.00 0.00 H new ATOM 0 HE22 GLN A 109 77.716 3.766 -14.943 1.00 0.00 H new ATOM 1198 N TYR A 110 77.776 -0.059 -10.140 1.00 0.00 N ATOM 1199 CA TYR A 110 77.752 -1.511 -10.509 1.00 0.00 C ATOM 1200 C TYR A 110 77.798 -2.414 -9.265 1.00 0.00 C ATOM 1201 O TYR A 110 78.079 -3.595 -9.376 1.00 0.00 O ATOM 1202 CB TYR A 110 79.009 -1.716 -11.356 1.00 0.00 C ATOM 1203 CG TYR A 110 79.002 -0.931 -12.646 1.00 0.00 C ATOM 1204 CD1 TYR A 110 78.040 -1.229 -13.661 1.00 0.00 C ATOM 1205 CD2 TYR A 110 79.958 0.112 -12.852 1.00 0.00 C ATOM 1206 CE1 TYR A 110 78.034 -0.486 -14.881 1.00 0.00 C ATOM 1207 CE2 TYR A 110 79.951 0.856 -14.073 1.00 0.00 C ATOM 1208 CZ TYR A 110 78.990 0.556 -15.088 1.00 0.00 C ATOM 1209 OH TYR A 110 78.983 1.274 -16.266 1.00 0.00 O ATOM 0 H TYR A 110 78.699 0.306 -9.906 1.00 0.00 H new ATOM 0 HA TYR A 110 76.836 -1.773 -11.038 1.00 0.00 H new ATOM 0 HB2 TYR A 110 79.883 -1.429 -10.770 1.00 0.00 H new ATOM 0 HB3 TYR A 110 79.113 -2.776 -11.586 1.00 0.00 H new ATOM 0 HD1 TYR A 110 77.317 -2.016 -13.505 1.00 0.00 H new ATOM 0 HD2 TYR A 110 80.685 0.338 -12.086 1.00 0.00 H new ATOM 0 HE1 TYR A 110 77.307 -0.712 -15.647 1.00 0.00 H new ATOM 0 HE2 TYR A 110 80.672 1.645 -14.229 1.00 0.00 H new ATOM 0 HH TYR A 110 79.697 1.945 -16.244 1.00 0.00 H new ATOM 1219 N LEU A 111 77.523 -1.877 -8.091 1.00 0.00 N ATOM 1220 CA LEU A 111 77.668 -2.669 -6.830 1.00 0.00 C ATOM 1221 C LEU A 111 76.296 -2.911 -6.194 1.00 0.00 C ATOM 1222 O LEU A 111 75.654 -1.987 -5.726 1.00 0.00 O ATOM 1223 CB LEU A 111 78.538 -1.798 -5.920 1.00 0.00 C ATOM 1224 CG LEU A 111 78.923 -2.581 -4.662 1.00 0.00 C ATOM 1225 CD1 LEU A 111 80.046 -3.564 -4.994 1.00 0.00 C ATOM 1226 CD2 LEU A 111 79.401 -1.605 -3.583 1.00 0.00 C ATOM 0 H LEU A 111 77.203 -0.918 -7.958 1.00 0.00 H new ATOM 0 HA LEU A 111 78.111 -3.650 -7.004 1.00 0.00 H new ATOM 0 HB2 LEU A 111 79.436 -1.484 -6.452 1.00 0.00 H new ATOM 0 HB3 LEU A 111 77.998 -0.892 -5.644 1.00 0.00 H new ATOM 0 HG LEU A 111 78.056 -3.132 -4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 111 80.319 -4.121 -4.098 1.00 0.00 H new ATOM 0 HD12 LEU A 111 79.707 -4.258 -5.763 1.00 0.00 H new ATOM 0 HD13 LEU A 111 80.914 -3.015 -5.359 1.00 0.00 H new ATOM 0 HD21 LEU A 111 79.676 -2.160 -2.686 1.00 0.00 H new ATOM 0 HD22 LEU A 111 80.268 -1.054 -3.949 1.00 0.00 H new ATOM 0 HD23 LEU A 111 78.600 -0.905 -3.345 1.00 0.00 H new ATOM 1238 N GLN A 112 75.852 -4.148 -6.179 1.00 0.00 N ATOM 1239 CA GLN A 112 74.607 -4.508 -5.428 1.00 0.00 C ATOM 1240 C GLN A 112 74.974 -5.053 -4.034 1.00 0.00 C ATOM 1241 O GLN A 112 75.682 -6.042 -3.956 1.00 0.00 O ATOM 1242 CB GLN A 112 73.944 -5.603 -6.267 1.00 0.00 C ATOM 1243 CG GLN A 112 72.494 -5.783 -5.816 1.00 0.00 C ATOM 1244 CD GLN A 112 71.832 -6.883 -6.649 1.00 0.00 C ATOM 1245 OE1 GLN A 112 71.298 -7.832 -6.109 1.00 0.00 O ATOM 1246 NE2 GLN A 112 71.844 -6.795 -7.950 1.00 0.00 N ATOM 0 H GLN A 112 76.303 -4.927 -6.658 1.00 0.00 H new ATOM 0 HA GLN A 112 73.950 -3.652 -5.278 1.00 0.00 H new ATOM 0 HB2 GLN A 112 73.977 -5.337 -7.323 1.00 0.00 H new ATOM 0 HB3 GLN A 112 74.489 -6.540 -6.157 1.00 0.00 H new ATOM 0 HG2 GLN A 112 72.461 -6.044 -4.758 1.00 0.00 H new ATOM 0 HG3 GLN A 112 71.948 -4.847 -5.931 1.00 0.00 H new ATOM 0 HE21 GLN A 112 72.292 -5.999 -8.403 1.00 0.00 H new ATOM 0 HE22 GLN A 112 71.405 -7.523 -8.514 1.00 0.00 H new ATOM 1255 N PRO A 113 74.495 -4.416 -2.969 1.00 0.00 N ATOM 1256 CA PRO A 113 74.767 -4.937 -1.599 1.00 0.00 C ATOM 1257 C PRO A 113 73.976 -6.227 -1.356 1.00 0.00 C ATOM 1258 O PRO A 113 72.856 -6.366 -1.816 1.00 0.00 O ATOM 1259 CB PRO A 113 74.285 -3.817 -0.674 1.00 0.00 C ATOM 1260 CG PRO A 113 73.283 -3.056 -1.476 1.00 0.00 C ATOM 1261 CD PRO A 113 73.687 -3.180 -2.918 1.00 0.00 C ATOM 0 HA PRO A 113 75.816 -5.185 -1.437 1.00 0.00 H new ATOM 0 HB2 PRO A 113 73.838 -4.221 0.235 1.00 0.00 H new ATOM 0 HB3 PRO A 113 75.112 -3.177 -0.366 1.00 0.00 H new ATOM 0 HG2 PRO A 113 72.281 -3.456 -1.321 1.00 0.00 H new ATOM 0 HG3 PRO A 113 73.259 -2.010 -1.171 1.00 0.00 H new ATOM 0 HD2 PRO A 113 72.816 -3.248 -3.570 1.00 0.00 H new ATOM 0 HD3 PRO A 113 74.264 -2.315 -3.245 1.00 0.00 H new ATOM 1269 N THR A 114 74.558 -7.163 -0.639 1.00 0.00 N ATOM 1270 CA THR A 114 73.861 -8.454 -0.345 1.00 0.00 C ATOM 1271 C THR A 114 74.117 -8.875 1.105 1.00 0.00 C ATOM 1272 O THR A 114 75.153 -8.568 1.668 1.00 0.00 O ATOM 1273 CB THR A 114 74.471 -9.468 -1.316 1.00 0.00 C ATOM 1274 OG1 THR A 114 75.886 -9.435 -1.204 1.00 0.00 O ATOM 1275 CG2 THR A 114 74.062 -9.116 -2.748 1.00 0.00 C ATOM 0 H THR A 114 75.495 -7.084 -0.243 1.00 0.00 H new ATOM 0 HA THR A 114 72.781 -8.376 -0.467 1.00 0.00 H new ATOM 0 HB THR A 114 74.110 -10.467 -1.073 1.00 0.00 H new ATOM 0 HG1 THR A 114 76.278 -10.085 -1.824 1.00 0.00 H new ATOM 0 HG21 THR A 114 74.497 -9.839 -3.439 1.00 0.00 H new ATOM 0 HG22 THR A 114 72.976 -9.141 -2.833 1.00 0.00 H new ATOM 0 HG23 THR A 114 74.422 -8.117 -2.994 1.00 0.00 H new ATOM 1283 N LEU A 115 73.177 -9.575 1.703 1.00 0.00 N ATOM 1284 CA LEU A 115 73.344 -10.024 3.126 1.00 0.00 C ATOM 1285 C LEU A 115 74.394 -11.148 3.207 1.00 0.00 C ATOM 1286 O LEU A 115 74.541 -11.895 2.257 1.00 0.00 O ATOM 1287 CB LEU A 115 71.972 -10.548 3.565 1.00 0.00 C ATOM 1288 CG LEU A 115 71.091 -9.375 3.998 1.00 0.00 C ATOM 1289 CD1 LEU A 115 69.624 -9.807 3.991 1.00 0.00 C ATOM 1290 CD2 LEU A 115 71.486 -8.938 5.410 1.00 0.00 C ATOM 0 H LEU A 115 72.299 -9.855 1.265 1.00 0.00 H new ATOM 0 HA LEU A 115 73.686 -9.211 3.767 1.00 0.00 H new ATOM 0 HB2 LEU A 115 71.499 -11.089 2.746 1.00 0.00 H new ATOM 0 HB3 LEU A 115 72.087 -11.253 4.388 1.00 0.00 H new ATOM 0 HG LEU A 115 71.227 -8.544 3.306 1.00 0.00 H new ATOM 0 HD11 LEU A 115 68.997 -8.971 4.300 1.00 0.00 H new ATOM 0 HD12 LEU A 115 69.342 -10.121 2.986 1.00 0.00 H new ATOM 0 HD13 LEU A 115 69.486 -10.638 4.682 1.00 0.00 H new ATOM 0 HD21 LEU A 115 70.859 -8.102 5.721 1.00 0.00 H new ATOM 0 HD22 LEU A 115 71.349 -9.770 6.100 1.00 0.00 H new ATOM 0 HD23 LEU A 115 72.531 -8.630 5.416 1.00 0.00 H new