USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -3.64! C(o=-3.6!,f=-3.3!) USER MOD Single : A 6 LYS NZ :NH3+ -170:sc=-0.00375 (180deg=-0.174) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 18 THR OG1 : rot 62:sc= 0.691 USER MOD Single : A 19 LYS NZ :NH3+ -154:sc= -3.47! (180deg=-4.57!) USER MOD Single : A 23 GLN : amide:sc= -1.69! C(o=-1.7!,f=-1.5!) USER MOD Single : A 26 HIS :FLIP no HE2:sc= -1.83 F(o=-2.5!,f=-1.8) USER MOD Single : A 28 ASN : amide:sc= -6.78! C(o=-6.8!,f=-13!) USER MOD Single : A 35 ASN :FLIP amide:sc= -3.13 F(o=-13!,f=-3.1) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 41 ASN : amide:sc= -6.69! C(o=-6.7!,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.775 -9.083 -12.531 1.00 0.00 N ATOM 2 CA GLY A 1 -15.355 -8.994 -11.975 1.00 0.00 C ATOM 3 C GLY A 1 -15.034 -9.656 -10.679 1.00 0.00 C ATOM 4 O GLY A 1 -15.863 -9.750 -9.796 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.827 -8.571 -13.435 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.026 -10.081 -12.683 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.440 -8.658 -11.854 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.683 -9.405 -12.728 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.110 -7.937 -11.872 1.00 0.00 H new ATOM 10 N SER A 2 -13.827 -10.132 -10.527 1.00 0.00 N ATOM 11 CA SER A 2 -13.446 -10.804 -9.253 1.00 0.00 C ATOM 12 C SER A 2 -13.509 -9.794 -8.105 1.00 0.00 C ATOM 13 O SER A 2 -13.406 -8.601 -8.309 1.00 0.00 O ATOM 14 CB SER A 2 -12.024 -11.352 -9.372 1.00 0.00 C ATOM 15 OG SER A 2 -11.969 -12.289 -10.441 1.00 0.00 O ATOM 0 H SER A 2 -13.090 -10.084 -11.230 1.00 0.00 H new ATOM 0 HA SER A 2 -14.136 -11.624 -9.054 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.322 -10.538 -9.551 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.727 -11.830 -8.439 1.00 0.00 H new ATOM 0 HG SER A 2 -11.058 -12.641 -10.521 1.00 0.00 H new ATOM 21 N GLN A 3 -13.676 -10.263 -6.899 1.00 0.00 N ATOM 22 CA GLN A 3 -13.745 -9.329 -5.740 1.00 0.00 C ATOM 23 C GLN A 3 -12.453 -8.514 -5.664 1.00 0.00 C ATOM 24 O GLN A 3 -12.457 -7.359 -5.286 1.00 0.00 O ATOM 25 CB GLN A 3 -13.919 -10.131 -4.448 1.00 0.00 C ATOM 26 CG GLN A 3 -15.270 -10.847 -4.470 1.00 0.00 C ATOM 27 CD GLN A 3 -15.198 -12.044 -5.420 1.00 0.00 C ATOM 28 OE1 GLN A 3 -14.532 -13.021 -5.137 1.00 0.00 O ATOM 29 NE2 GLN A 3 -15.862 -12.010 -6.543 1.00 0.00 N ATOM 0 H GLN A 3 -13.768 -11.252 -6.666 1.00 0.00 H new ATOM 0 HA GLN A 3 -14.593 -8.655 -5.866 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -13.112 -10.857 -4.347 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -13.861 -9.468 -3.585 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -15.533 -11.181 -3.466 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -16.052 -10.160 -4.792 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -16.421 -11.190 -6.780 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -15.822 -12.803 -7.183 1.00 0.00 H new ATOM 38 N ASP A 4 -11.345 -9.104 -6.021 1.00 0.00 N ATOM 39 CA ASP A 4 -10.055 -8.363 -5.969 1.00 0.00 C ATOM 40 C ASP A 4 -9.902 -7.699 -4.600 1.00 0.00 C ATOM 41 O ASP A 4 -9.978 -8.344 -3.573 1.00 0.00 O ATOM 42 CB ASP A 4 -10.038 -7.292 -7.061 1.00 0.00 C ATOM 43 CG ASP A 4 -10.026 -7.963 -8.436 1.00 0.00 C ATOM 44 OD1 ASP A 4 -9.777 -9.156 -8.488 1.00 0.00 O ATOM 45 OD2 ASP A 4 -10.266 -7.272 -9.412 1.00 0.00 O ATOM 0 H ASP A 4 -11.278 -10.068 -6.347 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.230 -9.058 -6.129 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.912 -6.648 -6.967 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.160 -6.656 -6.948 1.00 0.00 H new ATOM 50 N VAL A 5 -9.687 -6.411 -4.575 1.00 0.00 N ATOM 51 CA VAL A 5 -9.529 -5.706 -3.272 1.00 0.00 C ATOM 52 C VAL A 5 -10.292 -4.380 -3.313 1.00 0.00 C ATOM 53 O VAL A 5 -10.364 -3.726 -4.333 1.00 0.00 O ATOM 54 CB VAL A 5 -8.046 -5.434 -3.015 1.00 0.00 C ATOM 55 CG1 VAL A 5 -7.503 -4.502 -4.100 1.00 0.00 C ATOM 56 CG2 VAL A 5 -7.880 -4.771 -1.645 1.00 0.00 C ATOM 0 H VAL A 5 -9.614 -5.817 -5.401 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.927 -6.329 -2.472 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.495 -6.374 -3.034 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -6.446 -4.308 -3.917 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.622 -4.972 -5.076 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.053 -3.561 -4.080 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.823 -4.577 -1.460 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.431 -3.830 -1.627 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.268 -5.433 -0.871 1.00 0.00 H new ATOM 66 N LYS A 6 -10.863 -3.980 -2.210 1.00 0.00 N ATOM 67 CA LYS A 6 -11.621 -2.697 -2.186 1.00 0.00 C ATOM 68 C LYS A 6 -11.124 -1.833 -1.025 1.00 0.00 C ATOM 69 O LYS A 6 -11.019 -2.287 0.098 1.00 0.00 O ATOM 70 CB LYS A 6 -13.112 -2.987 -2.005 1.00 0.00 C ATOM 71 CG LYS A 6 -13.906 -1.689 -2.154 1.00 0.00 C ATOM 72 CD LYS A 6 -15.391 -1.967 -1.911 1.00 0.00 C ATOM 73 CE LYS A 6 -16.211 -0.728 -2.277 1.00 0.00 C ATOM 74 NZ LYS A 6 -15.881 0.381 -1.338 1.00 0.00 N ATOM 0 H LYS A 6 -10.837 -4.486 -1.325 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.467 -2.167 -3.126 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -13.444 -3.716 -2.745 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.292 -3.425 -1.023 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -13.544 -0.945 -1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -13.761 -1.274 -3.152 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -15.714 -2.819 -2.509 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.556 -2.229 -0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -15.997 -0.427 -3.302 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -17.276 -0.956 -2.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -16.553 1.163 -1.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -15.945 0.037 -0.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.915 0.718 -1.524 1.00 0.00 H new ATOM 88 N CYS A 7 -10.819 -0.591 -1.284 1.00 0.00 N ATOM 89 CA CYS A 7 -10.329 0.298 -0.194 1.00 0.00 C ATOM 90 C CYS A 7 -11.161 1.581 -0.185 1.00 0.00 C ATOM 91 O CYS A 7 -11.455 2.151 -1.217 1.00 0.00 O ATOM 92 CB CYS A 7 -8.853 0.626 -0.428 1.00 0.00 C ATOM 93 SG CYS A 7 -7.974 -0.875 -0.926 1.00 0.00 S ATOM 0 H CYS A 7 -10.888 -0.154 -2.203 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.429 -0.202 0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.757 1.390 -1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.411 1.034 0.481 1.00 0.00 H new ATOM 98 N SER A 8 -11.550 2.036 0.975 1.00 0.00 N ATOM 99 CA SER A 8 -12.370 3.278 1.051 1.00 0.00 C ATOM 100 C SER A 8 -11.449 4.499 1.024 1.00 0.00 C ATOM 101 O SER A 8 -10.262 4.389 0.786 1.00 0.00 O ATOM 102 CB SER A 8 -13.176 3.276 2.351 1.00 0.00 C ATOM 103 OG SER A 8 -14.095 2.192 2.331 1.00 0.00 O ATOM 0 H SER A 8 -11.335 1.602 1.873 1.00 0.00 H new ATOM 0 HA SER A 8 -13.051 3.318 0.201 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.507 3.185 3.207 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.711 4.219 2.463 1.00 0.00 H new ATOM 0 HG SER A 8 -14.612 2.186 3.163 1.00 0.00 H new ATOM 109 N LEU A 9 -11.986 5.664 1.267 1.00 0.00 N ATOM 110 CA LEU A 9 -11.141 6.890 1.256 1.00 0.00 C ATOM 111 C LEU A 9 -10.250 6.906 2.501 1.00 0.00 C ATOM 112 O LEU A 9 -10.628 6.427 3.551 1.00 0.00 O ATOM 113 CB LEU A 9 -12.040 8.129 1.257 1.00 0.00 C ATOM 114 CG LEU A 9 -13.095 7.994 0.159 1.00 0.00 C ATOM 115 CD1 LEU A 9 -13.987 9.237 0.151 1.00 0.00 C ATOM 116 CD2 LEU A 9 -12.403 7.856 -1.199 1.00 0.00 C ATOM 0 H LEU A 9 -12.973 5.819 1.472 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.517 6.894 0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.523 8.241 2.228 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.442 9.026 1.093 1.00 0.00 H new ATOM 0 HG LEU A 9 -13.705 7.111 0.349 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -14.739 9.140 -0.632 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -14.481 9.337 1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.378 10.121 -0.038 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.155 7.760 -1.982 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -11.793 8.739 -1.388 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.767 6.970 -1.195 1.00 0.00 H new ATOM 128 N GLY A 10 -9.070 7.452 2.390 1.00 0.00 N ATOM 129 CA GLY A 10 -8.156 7.494 3.566 1.00 0.00 C ATOM 130 C GLY A 10 -7.256 6.257 3.558 1.00 0.00 C ATOM 131 O GLY A 10 -6.485 6.032 4.471 1.00 0.00 O ATOM 0 H GLY A 10 -8.700 7.870 1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.549 8.399 3.536 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.735 7.529 4.489 1.00 0.00 H new ATOM 135 N TYR A 11 -7.345 5.453 2.533 1.00 0.00 N ATOM 136 CA TYR A 11 -6.492 4.234 2.467 1.00 0.00 C ATOM 137 C TYR A 11 -5.936 4.076 1.050 1.00 0.00 C ATOM 138 O TYR A 11 -6.497 4.575 0.095 1.00 0.00 O ATOM 139 CB TYR A 11 -7.328 3.004 2.826 1.00 0.00 C ATOM 140 CG TYR A 11 -8.102 3.274 4.094 1.00 0.00 C ATOM 141 CD1 TYR A 11 -7.521 3.006 5.339 1.00 0.00 C ATOM 142 CD2 TYR A 11 -9.401 3.792 4.024 1.00 0.00 C ATOM 143 CE1 TYR A 11 -8.239 3.256 6.515 1.00 0.00 C ATOM 144 CE2 TYR A 11 -10.118 4.042 5.200 1.00 0.00 C ATOM 145 CZ TYR A 11 -9.538 3.774 6.445 1.00 0.00 C ATOM 146 OH TYR A 11 -10.245 4.021 7.605 1.00 0.00 O ATOM 0 H TYR A 11 -7.971 5.588 1.739 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.667 4.331 3.173 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.013 2.767 2.012 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.681 2.137 2.960 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.519 2.606 5.393 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -9.849 3.999 3.063 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.791 3.049 7.476 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -11.120 4.442 5.146 1.00 0.00 H new ATOM 0 HH TYR A 11 -11.129 4.380 7.379 1.00 0.00 H new ATOM 156 N PHE A 12 -4.838 3.386 0.906 1.00 0.00 N ATOM 157 CA PHE A 12 -4.246 3.200 -0.449 1.00 0.00 C ATOM 158 C PHE A 12 -3.648 1.796 -0.556 1.00 0.00 C ATOM 159 O PHE A 12 -3.155 1.248 0.409 1.00 0.00 O ATOM 160 CB PHE A 12 -3.148 4.241 -0.673 1.00 0.00 C ATOM 161 CG PHE A 12 -1.923 3.859 0.121 1.00 0.00 C ATOM 162 CD1 PHE A 12 -1.870 4.119 1.496 1.00 0.00 C ATOM 163 CD2 PHE A 12 -0.838 3.245 -0.518 1.00 0.00 C ATOM 164 CE1 PHE A 12 -0.732 3.763 2.231 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.298 2.891 0.218 1.00 0.00 C ATOM 166 CZ PHE A 12 0.352 3.150 1.593 1.00 0.00 C ATOM 0 H PHE A 12 -4.325 2.943 1.668 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.022 3.323 -1.205 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.902 4.304 -1.733 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.499 5.227 -0.368 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.706 4.593 1.989 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.878 3.045 -1.579 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.691 3.962 3.292 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.134 2.417 -0.275 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.229 2.877 2.160 1.00 0.00 H new ATOM 176 N PRO A 13 -3.693 1.224 -1.727 1.00 0.00 N ATOM 177 CA PRO A 13 -3.133 -0.133 -1.986 1.00 0.00 C ATOM 178 C PRO A 13 -1.602 -0.139 -1.978 1.00 0.00 C ATOM 179 O PRO A 13 -0.965 0.765 -2.484 1.00 0.00 O ATOM 180 CB PRO A 13 -3.670 -0.492 -3.391 1.00 0.00 C ATOM 181 CG PRO A 13 -3.927 0.825 -4.049 1.00 0.00 C ATOM 182 CD PRO A 13 -4.288 1.813 -2.938 1.00 0.00 C ATOM 0 HA PRO A 13 -3.426 -0.846 -1.215 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.945 -1.080 -3.953 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.581 -1.086 -3.326 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.046 1.163 -4.595 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.738 0.744 -4.772 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.883 2.805 -3.139 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.368 1.924 -2.838 1.00 0.00 H new ATOM 190 N CYS A 14 -1.005 -1.151 -1.410 1.00 0.00 N ATOM 191 CA CYS A 14 0.483 -1.215 -1.375 1.00 0.00 C ATOM 192 C CYS A 14 1.022 -1.343 -2.801 1.00 0.00 C ATOM 193 O CYS A 14 2.167 -1.039 -3.072 1.00 0.00 O ATOM 194 CB CYS A 14 0.923 -2.430 -0.555 1.00 0.00 C ATOM 195 SG CYS A 14 0.334 -2.253 1.148 1.00 0.00 S ATOM 0 H CYS A 14 -1.484 -1.936 -0.969 1.00 0.00 H new ATOM 0 HA CYS A 14 0.874 -0.306 -0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.524 -3.344 -0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.009 -2.517 -0.568 1.00 0.00 H new ATOM 200 N GLY A 15 0.205 -1.788 -3.717 1.00 0.00 N ATOM 201 CA GLY A 15 0.673 -1.937 -5.124 1.00 0.00 C ATOM 202 C GLY A 15 0.047 -3.189 -5.742 1.00 0.00 C ATOM 203 O GLY A 15 -1.150 -3.266 -5.930 1.00 0.00 O ATOM 0 H GLY A 15 -0.766 -2.055 -3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.399 -1.056 -5.705 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.760 -2.010 -5.151 1.00 0.00 H new ATOM 207 N ASN A 16 0.849 -4.169 -6.060 1.00 0.00 N ATOM 208 CA ASN A 16 0.296 -5.418 -6.657 1.00 0.00 C ATOM 209 C ASN A 16 -0.214 -6.332 -5.542 1.00 0.00 C ATOM 210 O ASN A 16 -0.613 -7.455 -5.781 1.00 0.00 O ATOM 211 CB ASN A 16 1.395 -6.135 -7.443 1.00 0.00 C ATOM 212 CG ASN A 16 1.876 -5.237 -8.585 1.00 0.00 C ATOM 213 OD1 ASN A 16 1.199 -4.303 -8.964 1.00 0.00 O ATOM 214 ND2 ASN A 16 3.024 -5.484 -9.153 1.00 0.00 N ATOM 0 H ASN A 16 1.861 -4.159 -5.933 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.527 -5.169 -7.327 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.228 -6.380 -6.783 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.017 -7.076 -7.841 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.353 -4.892 -9.916 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.592 -6.269 -8.834 1.00 0.00 H new ATOM 221 N ILE A 17 -0.205 -5.862 -4.325 1.00 0.00 N ATOM 222 CA ILE A 17 -0.688 -6.705 -3.196 1.00 0.00 C ATOM 223 C ILE A 17 -2.180 -6.450 -2.970 1.00 0.00 C ATOM 224 O ILE A 17 -2.695 -5.399 -3.295 1.00 0.00 O ATOM 225 CB ILE A 17 0.089 -6.351 -1.927 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.564 -6.143 -2.274 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.040 -7.490 -0.914 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.079 -7.350 -3.060 1.00 0.00 C ATOM 0 H ILE A 17 0.116 -4.930 -4.064 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.532 -7.757 -3.435 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.317 -5.435 -1.497 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.685 -5.234 -2.863 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.148 -6.013 -1.363 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.514 -7.237 -0.010 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.091 -7.639 -0.666 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.365 -8.406 -1.343 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.130 -7.202 -3.307 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.972 -8.251 -2.455 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.502 -7.459 -3.978 1.00 0.00 H new ATOM 240 N THR A 18 -2.877 -7.403 -2.415 1.00 0.00 N ATOM 241 CA THR A 18 -4.336 -7.217 -2.177 1.00 0.00 C ATOM 242 C THR A 18 -4.559 -6.702 -0.753 1.00 0.00 C ATOM 243 O THR A 18 -5.139 -7.374 0.076 1.00 0.00 O ATOM 244 CB THR A 18 -5.057 -8.555 -2.355 1.00 0.00 C ATOM 245 OG1 THR A 18 -4.580 -9.479 -1.387 1.00 0.00 O ATOM 246 CG2 THR A 18 -4.789 -9.098 -3.759 1.00 0.00 C ATOM 0 H THR A 18 -2.499 -8.302 -2.116 1.00 0.00 H new ATOM 0 HA THR A 18 -4.731 -6.494 -2.891 1.00 0.00 H new ATOM 0 HB THR A 18 -6.129 -8.412 -2.223 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.778 -9.143 -0.488 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.303 -10.051 -3.885 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.155 -8.388 -4.500 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.717 -9.243 -3.895 1.00 0.00 H new ATOM 254 N LYS A 19 -4.100 -5.515 -0.463 1.00 0.00 N ATOM 255 CA LYS A 19 -4.294 -4.956 0.904 1.00 0.00 C ATOM 256 C LYS A 19 -4.267 -3.428 0.839 1.00 0.00 C ATOM 257 O LYS A 19 -3.848 -2.847 -0.143 1.00 0.00 O ATOM 258 CB LYS A 19 -3.172 -5.447 1.821 1.00 0.00 C ATOM 259 CG LYS A 19 -1.818 -5.173 1.163 1.00 0.00 C ATOM 260 CD LYS A 19 -0.712 -5.257 2.216 1.00 0.00 C ATOM 261 CE LYS A 19 -0.849 -6.563 2.999 1.00 0.00 C ATOM 262 NZ LYS A 19 -1.113 -7.684 2.053 1.00 0.00 N ATOM 0 H LYS A 19 -3.600 -4.909 -1.113 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.255 -5.286 1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.229 -4.942 2.785 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.286 -6.514 2.013 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.634 -5.897 0.369 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.820 -4.186 0.700 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.266 -5.210 1.736 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.776 -4.406 2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.062 -6.757 3.565 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.662 -6.483 3.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.626 -8.442 2.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.687 -7.339 1.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.210 -8.055 1.693 1.00 0.00 H new ATOM 276 N CYS A 20 -4.710 -2.772 1.875 1.00 0.00 N ATOM 277 CA CYS A 20 -4.702 -1.282 1.873 1.00 0.00 C ATOM 278 C CYS A 20 -4.379 -0.803 3.292 1.00 0.00 C ATOM 279 O CYS A 20 -4.737 -1.446 4.259 1.00 0.00 O ATOM 280 CB CYS A 20 -6.068 -0.764 1.420 1.00 0.00 C ATOM 281 SG CYS A 20 -6.061 -0.534 -0.376 1.00 0.00 S ATOM 0 H CYS A 20 -5.077 -3.203 2.723 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.950 -0.901 1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.849 -1.470 1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.294 0.179 1.917 1.00 0.00 H new ATOM 286 N LEU A 21 -3.707 0.307 3.429 1.00 0.00 N ATOM 287 CA LEU A 21 -3.363 0.808 4.789 1.00 0.00 C ATOM 288 C LEU A 21 -3.620 2.314 4.857 1.00 0.00 C ATOM 289 O LEU A 21 -3.512 3.016 3.871 1.00 0.00 O ATOM 290 CB LEU A 21 -1.886 0.528 5.077 1.00 0.00 C ATOM 291 CG LEU A 21 -1.661 -0.982 5.167 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.162 -1.269 5.278 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.377 -1.531 6.403 1.00 0.00 C ATOM 0 H LEU A 21 -3.381 0.889 2.657 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.980 0.301 5.531 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.264 0.953 4.289 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.589 1.007 6.010 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.058 -1.462 4.273 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.001 -2.345 5.342 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.349 -0.878 4.399 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.235 -0.789 6.172 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.217 -2.607 6.468 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.980 -1.051 7.297 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.445 -1.327 6.326 1.00 0.00 H new ATOM 305 N PRO A 22 -3.961 2.804 6.018 1.00 0.00 N ATOM 306 CA PRO A 22 -4.222 4.257 6.237 1.00 0.00 C ATOM 307 C PRO A 22 -3.164 5.141 5.570 1.00 0.00 C ATOM 308 O PRO A 22 -2.032 4.740 5.385 1.00 0.00 O ATOM 309 CB PRO A 22 -4.154 4.392 7.756 1.00 0.00 C ATOM 310 CG PRO A 22 -4.569 3.058 8.283 1.00 0.00 C ATOM 311 CD PRO A 22 -4.136 2.021 7.248 1.00 0.00 C ATOM 0 HA PRO A 22 -5.171 4.578 5.807 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.147 4.650 8.084 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.817 5.180 8.112 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.101 2.861 9.247 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.647 3.022 8.439 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.211 1.525 7.542 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.889 1.243 7.123 1.00 0.00 H new ATOM 319 N GLN A 23 -3.525 6.342 5.207 1.00 0.00 N ATOM 320 CA GLN A 23 -2.541 7.253 4.559 1.00 0.00 C ATOM 321 C GLN A 23 -1.391 7.535 5.529 1.00 0.00 C ATOM 322 O GLN A 23 -0.282 7.824 5.124 1.00 0.00 O ATOM 323 CB GLN A 23 -3.231 8.567 4.188 1.00 0.00 C ATOM 324 CG GLN A 23 -4.314 8.298 3.142 1.00 0.00 C ATOM 325 CD GLN A 23 -3.657 7.986 1.796 1.00 0.00 C ATOM 326 OE1 GLN A 23 -2.637 8.552 1.459 1.00 0.00 O ATOM 327 NE2 GLN A 23 -4.204 7.102 1.007 1.00 0.00 N ATOM 0 H GLN A 23 -4.460 6.731 5.332 1.00 0.00 H new ATOM 0 HA GLN A 23 -2.148 6.782 3.658 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.672 9.021 5.075 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.501 9.276 3.797 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.939 7.462 3.456 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.967 9.166 3.048 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.061 6.627 1.290 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.775 6.887 0.107 1.00 0.00 H new ATOM 336 N LEU A 24 -1.647 7.457 6.806 1.00 0.00 N ATOM 337 CA LEU A 24 -0.572 7.734 7.799 1.00 0.00 C ATOM 338 C LEU A 24 0.613 6.800 7.544 1.00 0.00 C ATOM 339 O LEU A 24 1.757 7.171 7.716 1.00 0.00 O ATOM 340 CB LEU A 24 -1.109 7.499 9.212 1.00 0.00 C ATOM 341 CG LEU A 24 -2.433 8.247 9.386 1.00 0.00 C ATOM 342 CD1 LEU A 24 -2.919 8.096 10.828 1.00 0.00 C ATOM 343 CD2 LEU A 24 -2.224 9.730 9.072 1.00 0.00 C ATOM 0 H LEU A 24 -2.554 7.213 7.204 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.247 8.770 7.701 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.256 6.433 9.384 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.385 7.844 9.950 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.177 7.832 8.707 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.862 8.629 10.952 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.067 7.040 11.053 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.175 8.512 11.508 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.166 10.264 9.195 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.480 10.145 9.752 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.877 9.839 8.044 1.00 0.00 H new ATOM 355 N LEU A 25 0.348 5.589 7.135 1.00 0.00 N ATOM 356 CA LEU A 25 1.459 4.630 6.878 1.00 0.00 C ATOM 357 C LEU A 25 1.922 4.761 5.426 1.00 0.00 C ATOM 358 O LEU A 25 2.671 3.945 4.927 1.00 0.00 O ATOM 359 CB LEU A 25 0.968 3.202 7.129 1.00 0.00 C ATOM 360 CG LEU A 25 0.283 3.130 8.495 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.100 1.681 8.800 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.243 3.639 9.573 1.00 0.00 C ATOM 0 H LEU A 25 -0.589 5.223 6.968 1.00 0.00 H new ATOM 0 HA LEU A 25 2.291 4.852 7.546 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.272 2.902 6.345 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.806 2.506 7.094 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.615 3.748 8.483 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.588 1.631 9.773 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.783 1.316 8.033 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.797 1.062 8.812 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.756 3.588 10.547 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.140 3.020 9.583 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.517 4.672 9.358 1.00 0.00 H new ATOM 374 N HIS A 26 1.484 5.784 4.743 1.00 0.00 N ATOM 375 CA HIS A 26 1.897 5.962 3.323 1.00 0.00 C ATOM 376 C HIS A 26 3.304 6.561 3.272 1.00 0.00 C ATOM 377 O HIS A 26 3.532 7.673 3.706 1.00 0.00 O ATOM 378 CB HIS A 26 0.917 6.904 2.620 1.00 0.00 C ATOM 379 CG HIS A 26 1.331 7.078 1.184 1.00 0.00 C ATOM 380 ND1 HIS A 26 0.988 6.398 0.041 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 2.220 8.066 0.785 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 1.652 6.955 -1.046 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 2.380 7.954 -0.547 1.00 0.00 N flip ATOM 0 H HIS A 26 0.859 6.503 5.107 1.00 0.00 H new ATOM 0 HA HIS A 26 1.895 4.995 2.821 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.094 6.499 2.672 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.900 7.870 3.124 1.00 0.00 H new ATOM 0 HD1 HIS A 26 0.346 5.607 -0.003 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.697 8.793 1.426 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.591 6.644 -2.078 1.00 0.00 H new ATOM 392 N CYS A 27 4.251 5.834 2.745 1.00 0.00 N ATOM 393 CA CYS A 27 5.639 6.367 2.660 1.00 0.00 C ATOM 394 C CYS A 27 6.029 6.993 4.000 1.00 0.00 C ATOM 395 O CYS A 27 6.668 8.025 4.052 1.00 0.00 O ATOM 396 CB CYS A 27 5.710 7.429 1.560 1.00 0.00 C ATOM 397 SG CYS A 27 5.143 6.715 -0.004 1.00 0.00 S ATOM 0 H CYS A 27 4.123 4.894 2.370 1.00 0.00 H new ATOM 0 HA CYS A 27 6.327 5.554 2.426 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.091 8.286 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.732 7.793 1.457 1.00 0.00 H new ATOM 402 N ASN A 28 5.648 6.378 5.086 1.00 0.00 N ATOM 403 CA ASN A 28 5.997 6.938 6.421 1.00 0.00 C ATOM 404 C ASN A 28 7.318 6.332 6.899 1.00 0.00 C ATOM 405 O ASN A 28 7.733 6.532 8.023 1.00 0.00 O ATOM 406 CB ASN A 28 4.889 6.600 7.422 1.00 0.00 C ATOM 407 CG ASN A 28 4.904 5.099 7.710 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.456 4.327 6.952 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.314 4.648 8.784 1.00 0.00 N ATOM 0 H ASN A 28 5.110 5.512 5.106 1.00 0.00 H new ATOM 0 HA ASN A 28 6.100 8.020 6.345 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.035 7.160 8.346 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.919 6.895 7.021 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.317 3.648 8.986 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.850 5.296 9.421 1.00 0.00 H new ATOM 416 N GLY A 29 7.982 5.594 6.052 1.00 0.00 N ATOM 417 CA GLY A 29 9.282 4.984 6.455 1.00 0.00 C ATOM 418 C GLY A 29 9.029 3.863 7.464 1.00 0.00 C ATOM 419 O GLY A 29 9.793 3.665 8.389 1.00 0.00 O ATOM 0 H GLY A 29 7.682 5.387 5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.798 4.590 5.579 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.931 5.742 6.893 1.00 0.00 H new ATOM 423 N VAL A 30 7.966 3.128 7.296 1.00 0.00 N ATOM 424 CA VAL A 30 7.668 2.019 8.246 1.00 0.00 C ATOM 425 C VAL A 30 7.325 0.752 7.460 1.00 0.00 C ATOM 426 O VAL A 30 6.607 0.792 6.481 1.00 0.00 O ATOM 427 CB VAL A 30 6.483 2.408 9.130 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.226 1.304 10.156 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.799 3.716 9.858 1.00 0.00 C ATOM 0 H VAL A 30 7.290 3.247 6.542 1.00 0.00 H new ATOM 0 HA VAL A 30 8.541 1.833 8.872 1.00 0.00 H new ATOM 0 HB VAL A 30 5.596 2.541 8.510 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.381 1.582 10.786 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.001 0.371 9.638 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.112 1.170 10.776 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.955 3.995 10.489 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.686 3.583 10.477 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.982 4.504 9.127 1.00 0.00 H new ATOM 439 N ASP A 31 7.835 -0.374 7.880 1.00 0.00 N ATOM 440 CA ASP A 31 7.536 -1.643 7.158 1.00 0.00 C ATOM 441 C ASP A 31 6.140 -2.134 7.545 1.00 0.00 C ATOM 442 O ASP A 31 5.842 -2.337 8.705 1.00 0.00 O ATOM 443 CB ASP A 31 8.573 -2.702 7.537 1.00 0.00 C ATOM 444 CG ASP A 31 9.955 -2.261 7.053 1.00 0.00 C ATOM 445 OD1 ASP A 31 10.017 -1.328 6.269 1.00 0.00 O ATOM 446 OD2 ASP A 31 10.929 -2.864 7.474 1.00 0.00 O ATOM 0 H ASP A 31 8.445 -0.470 8.692 1.00 0.00 H new ATOM 0 HA ASP A 31 7.573 -1.467 6.083 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.583 -2.845 8.617 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.309 -3.661 7.091 1.00 0.00 H new ATOM 451 N ASP A 32 5.281 -2.328 6.582 1.00 0.00 N ATOM 452 CA ASP A 32 3.907 -2.809 6.895 1.00 0.00 C ATOM 453 C ASP A 32 3.394 -3.673 5.742 1.00 0.00 C ATOM 454 O ASP A 32 2.994 -4.805 5.932 1.00 0.00 O ATOM 455 CB ASP A 32 2.977 -1.608 7.083 1.00 0.00 C ATOM 456 CG ASP A 32 3.460 -0.448 6.210 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.849 -0.702 5.082 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.431 0.676 6.684 1.00 0.00 O ATOM 0 H ASP A 32 5.472 -2.174 5.592 1.00 0.00 H new ATOM 0 HA ASP A 32 3.929 -3.400 7.811 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.956 -1.879 6.814 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.961 -1.307 8.130 1.00 0.00 H new ATOM 463 N CYS A 33 3.404 -3.151 4.546 1.00 0.00 N ATOM 464 CA CYS A 33 2.922 -3.946 3.381 1.00 0.00 C ATOM 465 C CYS A 33 3.755 -5.223 3.251 1.00 0.00 C ATOM 466 O CYS A 33 3.311 -6.212 2.703 1.00 0.00 O ATOM 467 CB CYS A 33 3.072 -3.119 2.103 1.00 0.00 C ATOM 468 SG CYS A 33 1.974 -1.682 2.182 1.00 0.00 S ATOM 0 H CYS A 33 3.725 -2.208 4.325 1.00 0.00 H new ATOM 0 HA CYS A 33 1.874 -4.206 3.532 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.106 -2.794 1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.829 -3.728 1.232 1.00 0.00 H new ATOM 473 N GLY A 34 4.963 -5.206 3.745 1.00 0.00 N ATOM 474 CA GLY A 34 5.826 -6.417 3.646 1.00 0.00 C ATOM 475 C GLY A 34 6.741 -6.295 2.426 1.00 0.00 C ATOM 476 O GLY A 34 7.929 -6.542 2.502 1.00 0.00 O ATOM 0 H GLY A 34 5.389 -4.406 4.213 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.423 -6.526 4.552 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.208 -7.311 3.562 1.00 0.00 H new ATOM 480 N ASN A 35 6.199 -5.915 1.302 1.00 0.00 N ATOM 481 CA ASN A 35 7.041 -5.774 0.080 1.00 0.00 C ATOM 482 C ASN A 35 7.650 -4.370 0.039 1.00 0.00 C ATOM 483 O ASN A 35 8.292 -3.989 -0.919 1.00 0.00 O ATOM 484 CB ASN A 35 6.175 -5.989 -1.164 1.00 0.00 C ATOM 485 CG ASN A 35 5.041 -4.962 -1.182 1.00 0.00 C ATOM 486 OD1 ASN A 35 4.933 -4.111 -0.198 1.00 0.00 O flip ATOM 487 ND2 ASN A 35 4.246 -4.934 -2.101 1.00 0.00 N flip ATOM 0 H ASN A 35 5.211 -5.696 1.176 1.00 0.00 H new ATOM 0 HA ASN A 35 7.839 -6.517 0.101 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.782 -5.891 -2.064 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.765 -6.999 -1.164 1.00 0.00 H new ATOM 0 HD21 ASN A 35 4.331 -5.599 -2.869 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.494 -4.245 -2.104 1.00 0.00 H new ATOM 494 N GLN A 36 7.451 -3.599 1.072 1.00 0.00 N ATOM 495 CA GLN A 36 8.021 -2.222 1.096 1.00 0.00 C ATOM 496 C GLN A 36 7.610 -1.481 -0.178 1.00 0.00 C ATOM 497 O GLN A 36 8.304 -0.600 -0.646 1.00 0.00 O ATOM 498 CB GLN A 36 9.547 -2.302 1.171 1.00 0.00 C ATOM 499 CG GLN A 36 9.959 -3.017 2.459 1.00 0.00 C ATOM 500 CD GLN A 36 11.483 -3.138 2.511 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.159 -2.883 1.534 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.057 -3.523 3.619 1.00 0.00 N ATOM 0 H GLN A 36 6.918 -3.863 1.901 1.00 0.00 H new ATOM 0 HA GLN A 36 7.644 -1.686 1.967 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.936 -2.837 0.305 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.976 -1.300 1.146 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.598 -2.464 3.326 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.504 -4.006 2.500 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.490 -3.737 4.439 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.072 -3.610 3.664 1.00 0.00 H new ATOM 511 N ALA A 37 6.488 -1.831 -0.744 1.00 0.00 N ATOM 512 CA ALA A 37 6.032 -1.143 -1.984 1.00 0.00 C ATOM 513 C ALA A 37 5.612 0.290 -1.648 1.00 0.00 C ATOM 514 O ALA A 37 5.846 1.209 -2.408 1.00 0.00 O ATOM 515 CB ALA A 37 4.840 -1.897 -2.577 1.00 0.00 C ATOM 0 H ALA A 37 5.867 -2.564 -0.401 1.00 0.00 H new ATOM 0 HA ALA A 37 6.846 -1.123 -2.708 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.506 -1.394 -3.484 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.138 -2.918 -2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.026 -1.917 -1.853 1.00 0.00 H new ATOM 521 N ASP A 38 4.995 0.488 -0.516 1.00 0.00 N ATOM 522 CA ASP A 38 4.561 1.861 -0.134 1.00 0.00 C ATOM 523 C ASP A 38 5.791 2.749 0.061 1.00 0.00 C ATOM 524 O ASP A 38 5.753 3.940 -0.175 1.00 0.00 O ATOM 525 CB ASP A 38 3.764 1.800 1.172 1.00 0.00 C ATOM 526 CG ASP A 38 4.526 0.957 2.196 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.589 0.463 1.855 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.035 0.820 3.304 1.00 0.00 O ATOM 0 H ASP A 38 4.773 -0.242 0.161 1.00 0.00 H new ATOM 0 HA ASP A 38 3.934 2.276 -0.923 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.604 2.806 1.560 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.780 1.368 0.990 1.00 0.00 H new ATOM 533 N GLU A 39 6.884 2.179 0.490 1.00 0.00 N ATOM 534 CA GLU A 39 8.116 2.992 0.701 1.00 0.00 C ATOM 535 C GLU A 39 8.909 3.063 -0.605 1.00 0.00 C ATOM 536 O GLU A 39 10.092 3.338 -0.610 1.00 0.00 O ATOM 537 CB GLU A 39 8.976 2.341 1.786 1.00 0.00 C ATOM 538 CG GLU A 39 8.176 2.251 3.087 1.00 0.00 C ATOM 539 CD GLU A 39 7.781 3.656 3.543 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.621 4.538 3.474 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.646 3.827 3.953 1.00 0.00 O ATOM 0 H GLU A 39 6.977 1.186 0.703 1.00 0.00 H new ATOM 0 HA GLU A 39 7.839 3.999 1.013 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.288 1.346 1.469 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.883 2.924 1.944 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.284 1.642 2.936 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.770 1.761 3.858 1.00 0.00 H new ATOM 548 N ASP A 40 8.267 2.817 -1.715 1.00 0.00 N ATOM 549 CA ASP A 40 8.986 2.872 -3.020 1.00 0.00 C ATOM 550 C ASP A 40 8.098 3.552 -4.062 1.00 0.00 C ATOM 551 O ASP A 40 6.887 3.529 -3.970 1.00 0.00 O ATOM 552 CB ASP A 40 9.315 1.450 -3.480 1.00 0.00 C ATOM 553 CG ASP A 40 10.196 1.509 -4.730 1.00 0.00 C ATOM 554 OD1 ASP A 40 10.615 2.598 -5.084 1.00 0.00 O ATOM 555 OD2 ASP A 40 10.436 0.464 -5.311 1.00 0.00 O ATOM 0 H ASP A 40 7.277 2.581 -1.775 1.00 0.00 H new ATOM 0 HA ASP A 40 9.909 3.439 -2.904 1.00 0.00 H new ATOM 0 HB2 ASP A 40 9.829 0.909 -2.685 1.00 0.00 H new ATOM 0 HB3 ASP A 40 8.396 0.904 -3.695 1.00 0.00 H new ATOM 560 N ASN A 41 8.689 4.158 -5.055 1.00 0.00 N ATOM 561 CA ASN A 41 7.878 4.837 -6.103 1.00 0.00 C ATOM 562 C ASN A 41 6.711 5.576 -5.446 1.00 0.00 C ATOM 563 O ASN A 41 5.586 5.509 -5.900 1.00 0.00 O ATOM 564 CB ASN A 41 7.335 3.794 -7.082 1.00 0.00 C ATOM 565 CG ASN A 41 6.449 2.800 -6.330 1.00 0.00 C ATOM 566 OD1 ASN A 41 5.420 3.167 -5.798 1.00 0.00 O ATOM 567 ND2 ASN A 41 6.808 1.547 -6.262 1.00 0.00 N ATOM 0 H ASN A 41 9.699 4.212 -5.185 1.00 0.00 H new ATOM 0 HA ASN A 41 8.503 5.550 -6.641 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.763 4.283 -7.870 1.00 0.00 H new ATOM 0 HB3 ASN A 41 8.159 3.269 -7.565 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.225 0.876 -5.762 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.672 1.239 -6.709 1.00 0.00 H new ATOM 574 N CYS A 42 6.969 6.281 -4.378 1.00 0.00 N ATOM 575 CA CYS A 42 5.874 7.025 -3.694 1.00 0.00 C ATOM 576 C CYS A 42 5.229 8.003 -4.678 1.00 0.00 C ATOM 577 O CYS A 42 4.054 8.300 -4.590 1.00 0.00 O ATOM 578 CB CYS A 42 6.449 7.800 -2.507 1.00 0.00 C ATOM 579 SG CYS A 42 6.804 6.653 -1.152 1.00 0.00 S ATOM 0 H CYS A 42 7.890 6.374 -3.950 1.00 0.00 H new ATOM 0 HA CYS A 42 5.123 6.320 -3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.359 8.320 -2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.741 8.560 -2.178 1.00 0.00 H new ATOM 584 N GLY A 43 5.987 8.504 -5.613 1.00 0.00 N ATOM 585 CA GLY A 43 5.416 9.462 -6.602 1.00 0.00 C ATOM 586 C GLY A 43 5.121 10.794 -5.911 1.00 0.00 C ATOM 587 O GLY A 43 5.511 10.944 -4.765 1.00 0.00 O ATOM 588 OXT GLY A 43 4.511 11.643 -6.540 1.00 0.00 O ATOM 0 H GLY A 43 6.977 8.292 -5.736 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.116 9.614 -7.423 1.00 0.00 H new ATOM 0 HA3 GLY A 43 4.502 9.054 -7.034 1.00 0.00 H new TER 592 GLY A 43 HETATM 593 CA CA A 44 4.840 2.397 5.256 1.00 0.00 CA