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= -2.92 K(o=-2,f=-3.8) USER MOD Set 1.2: A 52 THR OG1 : rot -87:sc= 0.886 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 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 55 THR OG1 : rot 160:sc= 0.416 USER MOD Single : A 56 ASN : amide:sc= 0.417 K(o=0.42,f=-5.9!) USER MOD Single : A 58 HIS : no HE2:sc= -4.04 K(o=-4,f=-6.4!) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 71 THR OG1 : rot 38:sc= 0.221 USER MOD Single : A 72 THR OG1 : rot 42:sc= 0.389 USER MOD Single : A 75 SER OG : rot 180:sc= -0.336 USER MOD Single : A 78 MET CE :methyl 150:sc= 0 (180deg=-1.2) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot -90:sc= -1.33 USER MOD Single : A 101 CYS SG : rot 23:sc= 0.0564 USER MOD Single : A 104 THR OG1 : rot 180:sc= -0.887 USER MOD Single : A 105 ASN : amide:sc= -0.12 K(o=-0.12,f=-5!) USER MOD Single : A 108 ASN : amide:sc= -2.18 K(o=-2.2,f=-3.3) USER MOD Single : A 109 GLN : amide:sc= 0 X(o=0,f=0.45) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 112 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 114 THR OG1 : rot 33:sc= 0.173 USER MOD ----------------------------------------------------------------- ATOM 84 N PRO A 34 86.502 18.423 -4.765 1.00 0.00 N ATOM 85 CA PRO A 34 85.583 17.452 -5.440 1.00 0.00 C ATOM 86 C PRO A 34 86.271 16.784 -6.641 1.00 0.00 C ATOM 87 O PRO A 34 86.709 17.454 -7.559 1.00 0.00 O ATOM 88 CB PRO A 34 84.424 18.340 -5.911 1.00 0.00 C ATOM 89 CG PRO A 34 84.497 19.526 -5.014 1.00 0.00 C ATOM 90 CD PRO A 34 85.961 19.795 -4.859 1.00 0.00 C ATOM 0 HA PRO A 34 85.269 16.639 -4.786 1.00 0.00 H new ATOM 0 HB2 PRO A 34 84.537 18.623 -6.958 1.00 0.00 H new ATOM 0 HB3 PRO A 34 83.466 17.828 -5.820 1.00 0.00 H new ATOM 0 HG2 PRO A 34 83.981 20.383 -5.447 1.00 0.00 H new ATOM 0 HG3 PRO A 34 84.027 19.324 -4.051 1.00 0.00 H new ATOM 0 HD2 PRO A 34 86.371 20.340 -5.709 1.00 0.00 H new ATOM 0 HD3 PRO A 34 86.178 20.384 -3.968 1.00 0.00 H new ATOM 98 N PHE A 35 86.367 15.474 -6.631 1.00 0.00 N ATOM 99 CA PHE A 35 86.721 14.717 -7.877 1.00 0.00 C ATOM 100 C PHE A 35 86.237 13.261 -7.771 1.00 0.00 C ATOM 101 O PHE A 35 86.993 12.325 -7.969 1.00 0.00 O ATOM 102 CB PHE A 35 88.253 14.798 -8.003 1.00 0.00 C ATOM 103 CG PHE A 35 89.015 14.324 -6.785 1.00 0.00 C ATOM 104 CD1 PHE A 35 89.315 15.245 -5.736 1.00 0.00 C ATOM 105 CD2 PHE A 35 89.436 12.961 -6.681 1.00 0.00 C ATOM 106 CE1 PHE A 35 90.035 14.807 -4.582 1.00 0.00 C ATOM 107 CE2 PHE A 35 90.156 12.522 -5.527 1.00 0.00 C ATOM 108 CZ PHE A 35 90.455 13.445 -4.477 1.00 0.00 C ATOM 0 H PHE A 35 86.214 14.893 -5.807 1.00 0.00 H new ATOM 0 HA PHE A 35 86.241 15.138 -8.760 1.00 0.00 H new ATOM 0 HB2 PHE A 35 88.565 14.205 -8.863 1.00 0.00 H new ATOM 0 HB3 PHE A 35 88.533 15.831 -8.210 1.00 0.00 H new ATOM 0 HD1 PHE A 35 88.997 16.274 -5.815 1.00 0.00 H new ATOM 0 HD2 PHE A 35 89.210 12.264 -7.474 1.00 0.00 H new ATOM 0 HE1 PHE A 35 90.262 15.505 -3.790 1.00 0.00 H new ATOM 0 HE2 PHE A 35 90.474 11.493 -5.448 1.00 0.00 H new ATOM 0 HZ PHE A 35 90.998 13.113 -3.605 1.00 0.00 H new ATOM 118 N LEU A 36 84.971 13.076 -7.466 1.00 0.00 N ATOM 119 CA LEU A 36 84.406 11.702 -7.306 1.00 0.00 C ATOM 120 C LEU A 36 82.885 11.737 -7.485 1.00 0.00 C ATOM 121 O LEU A 36 82.180 12.326 -6.685 1.00 0.00 O ATOM 122 CB LEU A 36 84.773 11.290 -5.880 1.00 0.00 C ATOM 123 CG LEU A 36 84.436 9.812 -5.665 1.00 0.00 C ATOM 124 CD1 LEU A 36 85.464 8.940 -6.388 1.00 0.00 C ATOM 125 CD2 LEU A 36 84.467 9.499 -4.167 1.00 0.00 C ATOM 0 H LEU A 36 84.301 13.831 -7.320 1.00 0.00 H new ATOM 0 HA LEU A 36 84.796 11.001 -8.044 1.00 0.00 H new ATOM 0 HB2 LEU A 36 85.835 11.460 -5.705 1.00 0.00 H new ATOM 0 HB3 LEU A 36 84.229 11.905 -5.163 1.00 0.00 H new ATOM 0 HG LEU A 36 83.443 9.604 -6.063 1.00 0.00 H new ATOM 0 HD11 LEU A 36 85.222 7.888 -6.234 1.00 0.00 H new ATOM 0 HD12 LEU A 36 85.445 9.164 -7.455 1.00 0.00 H new ATOM 0 HD13 LEU A 36 86.458 9.146 -5.992 1.00 0.00 H new ATOM 0 HD21 LEU A 36 84.227 8.447 -4.010 1.00 0.00 H new ATOM 0 HD22 LEU A 36 85.461 9.708 -3.772 1.00 0.00 H new ATOM 0 HD23 LEU A 36 83.734 10.119 -3.651 1.00 0.00 H new ATOM 137 N LYS A 37 82.388 11.111 -8.528 1.00 0.00 N ATOM 138 CA LYS A 37 80.913 11.089 -8.781 1.00 0.00 C ATOM 139 C LYS A 37 80.317 9.761 -8.306 1.00 0.00 C ATOM 140 O LYS A 37 80.827 8.702 -8.626 1.00 0.00 O ATOM 141 CB LYS A 37 80.776 11.223 -10.299 1.00 0.00 C ATOM 142 CG LYS A 37 79.326 11.557 -10.655 1.00 0.00 C ATOM 143 CD LYS A 37 79.193 11.697 -12.173 1.00 0.00 C ATOM 144 CE LYS A 37 77.822 12.284 -12.517 1.00 0.00 C ATOM 145 NZ LYS A 37 78.022 12.990 -13.813 1.00 0.00 N ATOM 0 H LYS A 37 82.947 10.611 -9.219 1.00 0.00 H new ATOM 0 HA LYS A 37 80.388 11.882 -8.249 1.00 0.00 H new ATOM 0 HB2 LYS A 37 81.441 12.005 -10.667 1.00 0.00 H new ATOM 0 HB3 LYS A 37 81.076 10.295 -10.785 1.00 0.00 H new ATOM 0 HG2 LYS A 37 78.661 10.773 -10.292 1.00 0.00 H new ATOM 0 HG3 LYS A 37 79.024 12.483 -10.166 1.00 0.00 H new ATOM 0 HD2 LYS A 37 79.983 12.341 -12.559 1.00 0.00 H new ATOM 0 HD3 LYS A 37 79.313 10.724 -12.650 1.00 0.00 H new ATOM 0 HE2 LYS A 37 77.068 11.502 -12.605 1.00 0.00 H new ATOM 0 HE3 LYS A 37 77.480 12.970 -11.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 77.125 13.420 -14.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 78.740 13.733 -13.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 78.341 12.311 -14.533 1.00 0.00 H new ATOM 159 N CYS A 38 79.244 9.819 -7.547 1.00 0.00 N ATOM 160 CA CYS A 38 78.623 8.570 -6.994 1.00 0.00 C ATOM 161 C CYS A 38 77.219 8.384 -7.576 1.00 0.00 C ATOM 162 O CYS A 38 76.483 9.343 -7.732 1.00 0.00 O ATOM 163 CB CYS A 38 78.527 8.783 -5.476 1.00 0.00 C ATOM 164 SG CYS A 38 80.171 9.011 -4.742 1.00 0.00 S ATOM 0 H CYS A 38 78.770 10.684 -7.286 1.00 0.00 H new ATOM 0 HA CYS A 38 79.211 7.687 -7.243 1.00 0.00 H new ATOM 0 HB2 CYS A 38 77.908 9.655 -5.267 1.00 0.00 H new ATOM 0 HB3 CYS A 38 78.036 7.926 -5.016 1.00 0.00 H new ATOM 169 N TYR A 39 76.854 7.163 -7.896 1.00 0.00 N ATOM 170 CA TYR A 39 75.466 6.879 -8.390 1.00 0.00 C ATOM 171 C TYR A 39 74.518 6.670 -7.205 1.00 0.00 C ATOM 172 O TYR A 39 74.908 6.127 -6.187 1.00 0.00 O ATOM 173 CB TYR A 39 75.584 5.596 -9.218 1.00 0.00 C ATOM 174 CG TYR A 39 74.295 5.180 -9.886 1.00 0.00 C ATOM 175 CD1 TYR A 39 73.980 5.661 -11.194 1.00 0.00 C ATOM 176 CD2 TYR A 39 73.388 4.311 -9.206 1.00 0.00 C ATOM 177 CE1 TYR A 39 72.758 5.271 -11.824 1.00 0.00 C ATOM 178 CE2 TYR A 39 72.165 3.921 -9.835 1.00 0.00 C ATOM 179 CZ TYR A 39 71.850 4.400 -11.144 1.00 0.00 C ATOM 180 OH TYR A 39 70.670 4.024 -11.751 1.00 0.00 O ATOM 0 H TYR A 39 77.462 6.346 -7.836 1.00 0.00 H new ATOM 0 HA TYR A 39 75.064 7.703 -8.980 1.00 0.00 H new ATOM 0 HB2 TYR A 39 76.349 5.737 -9.982 1.00 0.00 H new ATOM 0 HB3 TYR A 39 75.924 4.787 -8.571 1.00 0.00 H new ATOM 0 HD1 TYR A 39 74.666 6.319 -11.707 1.00 0.00 H new ATOM 0 HD2 TYR A 39 73.626 3.949 -8.217 1.00 0.00 H new ATOM 0 HE1 TYR A 39 72.520 5.634 -12.813 1.00 0.00 H new ATOM 0 HE2 TYR A 39 71.479 3.264 -9.321 1.00 0.00 H new ATOM 0 HH TYR A 39 70.170 3.430 -11.154 1.00 0.00 H new ATOM 190 N CYS A 40 73.280 7.097 -7.337 1.00 0.00 N ATOM 191 CA CYS A 40 72.293 6.962 -6.214 1.00 0.00 C ATOM 192 C CYS A 40 71.123 6.059 -6.630 1.00 0.00 C ATOM 193 O CYS A 40 70.619 6.163 -7.735 1.00 0.00 O ATOM 194 CB CYS A 40 71.819 8.395 -5.890 1.00 0.00 C ATOM 195 SG CYS A 40 71.018 9.185 -7.319 1.00 0.00 S ATOM 0 H CYS A 40 72.910 7.536 -8.180 1.00 0.00 H new ATOM 0 HA CYS A 40 72.740 6.495 -5.336 1.00 0.00 H new ATOM 0 HB2 CYS A 40 71.121 8.366 -5.053 1.00 0.00 H new ATOM 0 HB3 CYS A 40 72.671 8.996 -5.574 1.00 0.00 H new ATOM 200 N SER A 41 70.698 5.182 -5.748 1.00 0.00 N ATOM 201 CA SER A 41 69.536 4.288 -6.047 1.00 0.00 C ATOM 202 C SER A 41 68.446 4.468 -4.988 1.00 0.00 C ATOM 203 O SER A 41 68.664 4.198 -3.820 1.00 0.00 O ATOM 204 CB SER A 41 70.105 2.870 -5.994 1.00 0.00 C ATOM 205 OG SER A 41 69.100 1.945 -6.384 1.00 0.00 O ATOM 0 H SER A 41 71.112 5.048 -4.826 1.00 0.00 H new ATOM 0 HA SER A 41 69.081 4.509 -7.012 1.00 0.00 H new ATOM 0 HB2 SER A 41 70.968 2.787 -6.655 1.00 0.00 H new ATOM 0 HB3 SER A 41 70.453 2.643 -4.986 1.00 0.00 H new ATOM 0 HG SER A 41 69.463 1.035 -6.353 1.00 0.00 H new ATOM 211 N GLY A 42 67.281 4.921 -5.394 1.00 0.00 N ATOM 212 CA GLY A 42 66.154 5.121 -4.431 1.00 0.00 C ATOM 213 C GLY A 42 66.296 6.484 -3.749 1.00 0.00 C ATOM 214 O GLY A 42 65.436 7.338 -3.883 1.00 0.00 O ATOM 0 H GLY A 42 67.064 5.162 -6.361 1.00 0.00 H new ATOM 0 HA2 GLY A 42 65.200 5.063 -4.955 1.00 0.00 H new ATOM 0 HA3 GLY A 42 66.156 4.327 -3.684 1.00 0.00 H new ATOM 218 N HIS A 43 67.374 6.686 -3.024 1.00 0.00 N ATOM 219 CA HIS A 43 67.575 7.970 -2.284 1.00 0.00 C ATOM 220 C HIS A 43 68.606 8.846 -3.004 1.00 0.00 C ATOM 221 O HIS A 43 69.778 8.516 -3.054 1.00 0.00 O ATOM 222 CB HIS A 43 68.095 7.555 -0.907 1.00 0.00 C ATOM 223 CG HIS A 43 68.255 8.706 0.047 1.00 0.00 C ATOM 224 ND1 HIS A 43 67.172 9.425 0.527 1.00 0.00 N ATOM 225 CD2 HIS A 43 69.366 9.276 0.619 1.00 0.00 C ATOM 226 CE1 HIS A 43 67.649 10.377 1.349 1.00 0.00 C ATOM 227 NE2 HIS A 43 68.980 10.331 1.442 1.00 0.00 N ATOM 0 H HIS A 43 68.128 6.008 -2.914 1.00 0.00 H new ATOM 0 HA HIS A 43 66.657 8.554 -2.217 1.00 0.00 H new ATOM 0 HB2 HIS A 43 67.410 6.827 -0.473 1.00 0.00 H new ATOM 0 HB3 HIS A 43 69.057 7.056 -1.026 1.00 0.00 H new ATOM 0 HD2 HIS A 43 70.384 8.955 0.455 1.00 0.00 H new ATOM 0 HE1 HIS A 43 67.030 11.092 1.871 1.00 0.00 H new ATOM 0 HE2 HIS A 43 69.584 10.938 1.996 1.00 0.00 H new ATOM 235 N CYS A 44 68.167 9.955 -3.557 1.00 0.00 N ATOM 236 CA CYS A 44 69.106 10.908 -4.228 1.00 0.00 C ATOM 237 C CYS A 44 68.720 12.353 -3.854 1.00 0.00 C ATOM 238 O CYS A 44 67.544 12.666 -3.844 1.00 0.00 O ATOM 239 CB CYS A 44 68.904 10.660 -5.731 1.00 0.00 C ATOM 240 SG CYS A 44 70.439 10.996 -6.632 1.00 0.00 S ATOM 0 H CYS A 44 67.188 10.241 -3.571 1.00 0.00 H new ATOM 0 HA CYS A 44 70.145 10.765 -3.932 1.00 0.00 H new ATOM 0 HB2 CYS A 44 68.594 9.629 -5.898 1.00 0.00 H new ATOM 0 HB3 CYS A 44 68.105 11.298 -6.108 1.00 0.00 H new ATOM 245 N PRO A 45 69.701 13.202 -3.557 1.00 0.00 N ATOM 246 CA PRO A 45 69.389 14.574 -3.047 1.00 0.00 C ATOM 247 C PRO A 45 68.583 15.377 -4.080 1.00 0.00 C ATOM 248 O PRO A 45 68.697 15.155 -5.272 1.00 0.00 O ATOM 249 CB PRO A 45 70.764 15.209 -2.805 1.00 0.00 C ATOM 250 CG PRO A 45 71.730 14.381 -3.586 1.00 0.00 C ATOM 251 CD PRO A 45 71.159 12.994 -3.659 1.00 0.00 C ATOM 0 HA PRO A 45 68.777 14.553 -2.145 1.00 0.00 H new ATOM 0 HB2 PRO A 45 70.780 16.247 -3.136 1.00 0.00 H new ATOM 0 HB3 PRO A 45 71.015 15.209 -1.744 1.00 0.00 H new ATOM 0 HG2 PRO A 45 71.872 14.793 -4.585 1.00 0.00 H new ATOM 0 HG3 PRO A 45 72.708 14.371 -3.104 1.00 0.00 H new ATOM 0 HD2 PRO A 45 71.427 12.501 -4.593 1.00 0.00 H new ATOM 0 HD3 PRO A 45 71.530 12.366 -2.849 1.00 0.00 H new ATOM 259 N ASP A 46 67.778 16.312 -3.619 1.00 0.00 N ATOM 260 CA ASP A 46 66.838 17.050 -4.537 1.00 0.00 C ATOM 261 C ASP A 46 67.604 17.803 -5.635 1.00 0.00 C ATOM 262 O ASP A 46 67.084 18.014 -6.717 1.00 0.00 O ATOM 263 CB ASP A 46 66.082 18.045 -3.649 1.00 0.00 C ATOM 264 CG ASP A 46 64.903 18.632 -4.427 1.00 0.00 C ATOM 265 OD1 ASP A 46 65.093 19.649 -5.074 1.00 0.00 O ATOM 266 OD2 ASP A 46 63.830 18.054 -4.364 1.00 0.00 O ATOM 0 H ASP A 46 67.731 16.598 -2.641 1.00 0.00 H new ATOM 0 HA ASP A 46 66.166 16.356 -5.043 1.00 0.00 H new ATOM 0 HB2 ASP A 46 65.724 17.546 -2.748 1.00 0.00 H new ATOM 0 HB3 ASP A 46 66.752 18.842 -3.327 1.00 0.00 H new ATOM 271 N ASP A 47 68.828 18.202 -5.361 1.00 0.00 N ATOM 272 CA ASP A 47 69.626 18.978 -6.366 1.00 0.00 C ATOM 273 C ASP A 47 70.490 18.053 -7.248 1.00 0.00 C ATOM 274 O ASP A 47 71.383 18.521 -7.932 1.00 0.00 O ATOM 275 CB ASP A 47 70.502 19.943 -5.544 1.00 0.00 C ATOM 276 CG ASP A 47 71.457 19.178 -4.615 1.00 0.00 C ATOM 277 OD1 ASP A 47 72.526 18.807 -5.071 1.00 0.00 O ATOM 278 OD2 ASP A 47 71.099 18.978 -3.466 1.00 0.00 O ATOM 0 H ASP A 47 69.309 18.022 -4.480 1.00 0.00 H new ATOM 0 HA ASP A 47 68.975 19.514 -7.056 1.00 0.00 H new ATOM 0 HB2 ASP A 47 71.078 20.578 -6.218 1.00 0.00 H new ATOM 0 HB3 ASP A 47 69.865 20.601 -4.952 1.00 0.00 H new ATOM 283 N ALA A 48 70.231 16.760 -7.238 1.00 0.00 N ATOM 284 CA ALA A 48 71.130 15.795 -7.953 1.00 0.00 C ATOM 285 C ALA A 48 70.893 15.870 -9.463 1.00 0.00 C ATOM 286 O ALA A 48 69.867 16.352 -9.910 1.00 0.00 O ATOM 287 CB ALA A 48 70.762 14.405 -7.422 1.00 0.00 C ATOM 0 H ALA A 48 69.434 16.334 -6.764 1.00 0.00 H new ATOM 0 HA ALA A 48 72.182 16.022 -7.780 1.00 0.00 H new ATOM 0 HB1 ALA A 48 71.385 13.654 -7.907 1.00 0.00 H new ATOM 0 HB2 ALA A 48 70.925 14.372 -6.345 1.00 0.00 H new ATOM 0 HB3 ALA A 48 69.713 14.200 -7.636 1.00 0.00 H new ATOM 293 N ILE A 49 71.839 15.394 -10.243 1.00 0.00 N ATOM 294 CA ILE A 49 71.711 15.451 -11.736 1.00 0.00 C ATOM 295 C ILE A 49 71.860 14.033 -12.300 1.00 0.00 C ATOM 296 O ILE A 49 72.728 13.296 -11.882 1.00 0.00 O ATOM 297 CB ILE A 49 72.848 16.373 -12.227 1.00 0.00 C ATOM 298 CG1 ILE A 49 72.727 17.763 -11.583 1.00 0.00 C ATOM 299 CG2 ILE A 49 72.771 16.538 -13.751 1.00 0.00 C ATOM 300 CD1 ILE A 49 74.025 18.545 -11.801 1.00 0.00 C ATOM 0 H ILE A 49 72.701 14.965 -9.905 1.00 0.00 H new ATOM 0 HA ILE A 49 70.745 15.836 -12.062 1.00 0.00 H new ATOM 0 HB ILE A 49 73.798 15.918 -11.946 1.00 0.00 H new ATOM 0 HG12 ILE A 49 71.887 18.305 -12.018 1.00 0.00 H new ATOM 0 HG13 ILE A 49 72.525 17.664 -10.516 1.00 0.00 H new ATOM 0 HG21 ILE A 49 73.577 17.190 -14.088 1.00 0.00 H new ATOM 0 HG22 ILE A 49 72.870 15.563 -14.228 1.00 0.00 H new ATOM 0 HG23 ILE A 49 71.811 16.978 -14.021 1.00 0.00 H new ATOM 0 HD11 ILE A 49 73.937 19.530 -11.344 1.00 0.00 H new ATOM 0 HD12 ILE A 49 74.855 18.006 -11.345 1.00 0.00 H new ATOM 0 HD13 ILE A 49 74.208 18.656 -12.870 1.00 0.00 H new ATOM 312 N ASN A 50 71.007 13.661 -13.240 1.00 0.00 N ATOM 313 CA ASN A 50 70.974 12.266 -13.826 1.00 0.00 C ATOM 314 C ASN A 50 71.248 11.159 -12.784 1.00 0.00 C ATOM 315 O ASN A 50 71.988 10.224 -13.035 1.00 0.00 O ATOM 316 CB ASN A 50 72.010 12.257 -14.967 1.00 0.00 C ATOM 317 CG ASN A 50 73.430 12.484 -14.439 1.00 0.00 C ATOM 318 OD1 ASN A 50 73.979 11.641 -13.760 1.00 0.00 O ATOM 319 ND2 ASN A 50 74.053 13.592 -14.733 1.00 0.00 N ATOM 0 H ASN A 50 70.309 14.289 -13.639 1.00 0.00 H new ATOM 0 HA ASN A 50 69.974 12.037 -14.195 1.00 0.00 H new ATOM 0 HB2 ASN A 50 71.965 11.304 -15.493 1.00 0.00 H new ATOM 0 HB3 ASN A 50 71.762 13.033 -15.691 1.00 0.00 H new ATOM 0 HD21 ASN A 50 75.001 13.750 -14.392 1.00 0.00 H new ATOM 0 HD22 ASN A 50 73.592 14.300 -15.304 1.00 0.00 H new ATOM 326 N ASN A 51 70.645 11.274 -11.615 1.00 0.00 N ATOM 327 CA ASN A 51 70.841 10.274 -10.503 1.00 0.00 C ATOM 328 C ASN A 51 72.331 10.109 -10.151 1.00 0.00 C ATOM 329 O ASN A 51 72.815 9.004 -9.965 1.00 0.00 O ATOM 330 CB ASN A 51 70.238 8.950 -11.004 1.00 0.00 C ATOM 331 CG ASN A 51 68.730 9.115 -11.204 1.00 0.00 C ATOM 332 OD1 ASN A 51 68.072 9.786 -10.434 1.00 0.00 O ATOM 333 ND2 ASN A 51 68.150 8.527 -12.215 1.00 0.00 N ATOM 0 H ASN A 51 70.010 12.037 -11.381 1.00 0.00 H new ATOM 0 HA ASN A 51 70.352 10.608 -9.588 1.00 0.00 H new ATOM 0 HB2 ASN A 51 70.709 8.656 -11.942 1.00 0.00 H new ATOM 0 HB3 ASN A 51 70.435 8.154 -10.285 1.00 0.00 H new ATOM 0 HD21 ASN A 51 67.145 8.631 -12.358 1.00 0.00 H new ATOM 0 HD22 ASN A 51 68.701 7.963 -12.862 1.00 0.00 H new ATOM 340 N THR A 52 73.053 11.205 -10.060 1.00 0.00 N ATOM 341 CA THR A 52 74.454 11.160 -9.531 1.00 0.00 C ATOM 342 C THR A 52 74.732 12.385 -8.655 1.00 0.00 C ATOM 343 O THR A 52 74.031 13.380 -8.734 1.00 0.00 O ATOM 344 CB THR A 52 75.362 11.176 -10.765 1.00 0.00 C ATOM 345 OG1 THR A 52 75.059 12.313 -11.558 1.00 0.00 O ATOM 346 CG2 THR A 52 75.149 9.901 -11.586 1.00 0.00 C ATOM 0 H THR A 52 72.728 12.133 -10.332 1.00 0.00 H new ATOM 0 HA THR A 52 74.623 10.277 -8.915 1.00 0.00 H new ATOM 0 HB THR A 52 76.403 11.222 -10.446 1.00 0.00 H new ATOM 0 HG1 THR A 52 74.325 12.098 -12.171 1.00 0.00 H new ATOM 0 HG21 THR A 52 75.798 9.919 -12.462 1.00 0.00 H new ATOM 0 HG22 THR A 52 75.389 9.031 -10.975 1.00 0.00 H new ATOM 0 HG23 THR A 52 74.109 9.844 -11.906 1.00 0.00 H new ATOM 354 N CYS A 53 75.753 12.310 -7.829 1.00 0.00 N ATOM 355 CA CYS A 53 76.129 13.471 -6.959 1.00 0.00 C ATOM 356 C CYS A 53 77.655 13.598 -6.859 1.00 0.00 C ATOM 357 O CYS A 53 78.381 12.681 -7.196 1.00 0.00 O ATOM 358 CB CYS A 53 75.494 13.205 -5.579 1.00 0.00 C ATOM 359 SG CYS A 53 76.065 11.632 -4.863 1.00 0.00 S ATOM 0 H CYS A 53 76.345 11.487 -7.721 1.00 0.00 H new ATOM 0 HA CYS A 53 75.768 14.413 -7.372 1.00 0.00 H new ATOM 0 HB2 CYS A 53 75.740 14.023 -4.902 1.00 0.00 H new ATOM 0 HB3 CYS A 53 74.408 13.187 -5.676 1.00 0.00 H new ATOM 364 N ILE A 54 78.129 14.732 -6.395 1.00 0.00 N ATOM 365 CA ILE A 54 79.604 14.994 -6.341 1.00 0.00 C ATOM 366 C ILE A 54 80.063 14.987 -4.875 1.00 0.00 C ATOM 367 O ILE A 54 79.446 15.613 -4.029 1.00 0.00 O ATOM 368 CB ILE A 54 79.790 16.389 -6.980 1.00 0.00 C ATOM 369 CG1 ILE A 54 79.297 16.375 -8.434 1.00 0.00 C ATOM 370 CG2 ILE A 54 81.272 16.790 -6.977 1.00 0.00 C ATOM 371 CD1 ILE A 54 79.146 17.812 -8.939 1.00 0.00 C ATOM 0 H ILE A 54 77.549 15.496 -6.047 1.00 0.00 H new ATOM 0 HA ILE A 54 80.192 14.241 -6.866 1.00 0.00 H new ATOM 0 HB ILE A 54 79.213 17.105 -6.395 1.00 0.00 H new ATOM 0 HG12 ILE A 54 80.002 15.830 -9.062 1.00 0.00 H new ATOM 0 HG13 ILE A 54 78.342 15.853 -8.500 1.00 0.00 H new ATOM 0 HG21 ILE A 54 81.383 17.775 -7.431 1.00 0.00 H new ATOM 0 HG22 ILE A 54 81.639 16.820 -5.951 1.00 0.00 H new ATOM 0 HG23 ILE A 54 81.847 16.061 -7.547 1.00 0.00 H new ATOM 0 HD11 ILE A 54 78.796 17.800 -9.971 1.00 0.00 H new ATOM 0 HD12 ILE A 54 78.425 18.342 -8.317 1.00 0.00 H new ATOM 0 HD13 ILE A 54 80.110 18.319 -8.889 1.00 0.00 H new ATOM 383 N THR A 55 81.135 14.285 -4.579 1.00 0.00 N ATOM 384 CA THR A 55 81.652 14.229 -3.173 1.00 0.00 C ATOM 385 C THR A 55 83.185 14.293 -3.147 1.00 0.00 C ATOM 386 O THR A 55 83.845 13.876 -4.081 1.00 0.00 O ATOM 387 CB THR A 55 81.142 12.895 -2.595 1.00 0.00 C ATOM 388 OG1 THR A 55 81.599 12.763 -1.257 1.00 0.00 O ATOM 389 CG2 THR A 55 81.641 11.697 -3.420 1.00 0.00 C ATOM 0 H THR A 55 81.676 13.746 -5.256 1.00 0.00 H new ATOM 0 HA THR A 55 81.304 15.078 -2.584 1.00 0.00 H new ATOM 0 HB THR A 55 80.053 12.902 -2.629 1.00 0.00 H new ATOM 0 HG1 THR A 55 81.039 12.113 -0.783 1.00 0.00 H new ATOM 0 HG21 THR A 55 81.263 10.772 -2.984 1.00 0.00 H new ATOM 0 HG22 THR A 55 81.284 11.788 -4.446 1.00 0.00 H new ATOM 0 HG23 THR A 55 82.731 11.681 -3.415 1.00 0.00 H new ATOM 397 N ASN A 56 83.741 14.819 -2.079 1.00 0.00 N ATOM 398 CA ASN A 56 85.212 14.684 -1.830 1.00 0.00 C ATOM 399 C ASN A 56 85.478 13.710 -0.672 1.00 0.00 C ATOM 400 O ASN A 56 86.453 13.849 0.045 1.00 0.00 O ATOM 401 CB ASN A 56 85.709 16.103 -1.492 1.00 0.00 C ATOM 402 CG ASN A 56 85.000 16.675 -0.249 1.00 0.00 C ATOM 403 OD1 ASN A 56 83.990 16.160 0.192 1.00 0.00 O ATOM 404 ND2 ASN A 56 85.497 17.731 0.335 1.00 0.00 N ATOM 0 H ASN A 56 83.233 15.340 -1.364 1.00 0.00 H new ATOM 0 HA ASN A 56 85.734 14.279 -2.697 1.00 0.00 H new ATOM 0 HB2 ASN A 56 86.785 16.080 -1.319 1.00 0.00 H new ATOM 0 HB3 ASN A 56 85.537 16.761 -2.344 1.00 0.00 H new ATOM 0 HD21 ASN A 56 85.039 18.122 1.158 1.00 0.00 H new ATOM 0 HD22 ASN A 56 86.344 18.166 -0.032 1.00 0.00 H new ATOM 411 N GLY A 57 84.614 12.733 -0.492 1.00 0.00 N ATOM 412 CA GLY A 57 84.826 11.695 0.565 1.00 0.00 C ATOM 413 C GLY A 57 84.792 10.306 -0.076 1.00 0.00 C ATOM 414 O GLY A 57 85.799 9.821 -0.564 1.00 0.00 O ATOM 0 H GLY A 57 83.763 12.613 -1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 57 85.783 11.856 1.062 1.00 0.00 H new ATOM 0 HA3 GLY A 57 84.053 11.774 1.329 1.00 0.00 H new ATOM 418 N HIS A 58 83.641 9.671 -0.073 1.00 0.00 N ATOM 419 CA HIS A 58 83.495 8.334 -0.733 1.00 0.00 C ATOM 420 C HIS A 58 82.092 8.210 -1.327 1.00 0.00 C ATOM 421 O HIS A 58 81.242 9.052 -1.100 1.00 0.00 O ATOM 422 CB HIS A 58 83.682 7.282 0.371 1.00 0.00 C ATOM 423 CG HIS A 58 84.947 7.428 1.179 1.00 0.00 C ATOM 424 ND1 HIS A 58 85.110 8.428 2.124 1.00 0.00 N ATOM 425 CD2 HIS A 58 86.109 6.697 1.203 1.00 0.00 C ATOM 426 CE1 HIS A 58 86.329 8.275 2.672 1.00 0.00 C ATOM 427 NE2 HIS A 58 86.981 7.235 2.146 1.00 0.00 N ATOM 0 H HIS A 58 82.790 10.026 0.363 1.00 0.00 H new ATOM 0 HA HIS A 58 84.222 8.202 -1.535 1.00 0.00 H new ATOM 0 HB2 HIS A 58 82.829 7.330 1.047 1.00 0.00 H new ATOM 0 HB3 HIS A 58 83.672 6.292 -0.085 1.00 0.00 H new ATOM 0 HD1 HIS A 58 84.429 9.149 2.361 1.00 0.00 H new ATOM 0 HD2 HIS A 58 86.315 5.836 0.585 1.00 0.00 H new ATOM 0 HE1 HIS A 58 86.731 8.915 3.443 1.00 0.00 H new ATOM 435 N CYS A 59 81.852 7.168 -2.085 1.00 0.00 N ATOM 436 CA CYS A 59 80.446 6.766 -2.406 1.00 0.00 C ATOM 437 C CYS A 59 79.990 5.741 -1.367 1.00 0.00 C ATOM 438 O CYS A 59 80.756 4.869 -0.993 1.00 0.00 O ATOM 439 CB CYS A 59 80.478 6.119 -3.801 1.00 0.00 C ATOM 440 SG CYS A 59 81.128 7.262 -5.055 1.00 0.00 S ATOM 0 H CYS A 59 82.573 6.576 -2.497 1.00 0.00 H new ATOM 0 HA CYS A 59 79.763 7.615 -2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 59 81.095 5.221 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 59 79.472 5.806 -4.080 1.00 0.00 H new ATOM 445 N PHE A 60 78.762 5.835 -0.903 1.00 0.00 N ATOM 446 CA PHE A 60 78.284 4.906 0.172 1.00 0.00 C ATOM 447 C PHE A 60 76.934 4.283 -0.215 1.00 0.00 C ATOM 448 O PHE A 60 76.137 4.897 -0.903 1.00 0.00 O ATOM 449 CB PHE A 60 78.197 5.765 1.454 1.00 0.00 C ATOM 450 CG PHE A 60 76.957 6.631 1.595 1.00 0.00 C ATOM 451 CD1 PHE A 60 75.796 6.104 2.244 1.00 0.00 C ATOM 452 CD2 PHE A 60 76.944 7.966 1.086 1.00 0.00 C ATOM 453 CE1 PHE A 60 74.625 6.911 2.383 1.00 0.00 C ATOM 454 CE2 PHE A 60 75.771 8.773 1.225 1.00 0.00 C ATOM 455 CZ PHE A 60 74.613 8.245 1.874 1.00 0.00 C ATOM 0 H PHE A 60 78.072 6.515 -1.223 1.00 0.00 H new ATOM 0 HA PHE A 60 78.958 4.063 0.325 1.00 0.00 H new ATOM 0 HB2 PHE A 60 78.251 5.101 2.316 1.00 0.00 H new ATOM 0 HB3 PHE A 60 79.074 6.412 1.494 1.00 0.00 H new ATOM 0 HD1 PHE A 60 75.805 5.095 2.629 1.00 0.00 H new ATOM 0 HD2 PHE A 60 77.820 8.366 0.596 1.00 0.00 H new ATOM 0 HE1 PHE A 60 73.749 6.512 2.873 1.00 0.00 H new ATOM 0 HE2 PHE A 60 75.761 9.782 0.839 1.00 0.00 H new ATOM 0 HZ PHE A 60 73.728 8.855 1.980 1.00 0.00 H new ATOM 465 N ALA A 61 76.690 3.073 0.231 1.00 0.00 N ATOM 466 CA ALA A 61 75.385 2.398 -0.039 1.00 0.00 C ATOM 467 C ALA A 61 75.078 1.411 1.088 1.00 0.00 C ATOM 468 O ALA A 61 75.967 0.750 1.594 1.00 0.00 O ATOM 469 CB ALA A 61 75.582 1.662 -1.365 1.00 0.00 C ATOM 0 H ALA A 61 77.350 2.520 0.777 1.00 0.00 H new ATOM 0 HA ALA A 61 74.552 3.099 -0.092 1.00 0.00 H new ATOM 0 HB1 ALA A 61 74.663 1.140 -1.631 1.00 0.00 H new ATOM 0 HB2 ALA A 61 75.831 2.380 -2.146 1.00 0.00 H new ATOM 0 HB3 ALA A 61 76.393 0.941 -1.264 1.00 0.00 H new ATOM 475 N ILE A 62 73.827 1.312 1.475 1.00 0.00 N ATOM 476 CA ILE A 62 73.458 0.490 2.668 1.00 0.00 C ATOM 477 C ILE A 62 72.123 -0.237 2.422 1.00 0.00 C ATOM 478 O ILE A 62 71.265 0.254 1.710 1.00 0.00 O ATOM 479 CB ILE A 62 73.373 1.491 3.839 1.00 0.00 C ATOM 480 CG1 ILE A 62 73.076 0.742 5.143 1.00 0.00 C ATOM 481 CG2 ILE A 62 72.276 2.539 3.594 1.00 0.00 C ATOM 482 CD1 ILE A 62 73.362 1.658 6.334 1.00 0.00 C ATOM 0 H ILE A 62 73.042 1.769 1.011 1.00 0.00 H new ATOM 0 HA ILE A 62 74.186 -0.293 2.882 1.00 0.00 H new ATOM 0 HB ILE A 62 74.332 2.003 3.915 1.00 0.00 H new ATOM 0 HG12 ILE A 62 72.035 0.419 5.161 1.00 0.00 H new ATOM 0 HG13 ILE A 62 73.689 -0.157 5.206 1.00 0.00 H new ATOM 0 HG21 ILE A 62 72.239 3.231 4.436 1.00 0.00 H new ATOM 0 HG22 ILE A 62 72.497 3.090 2.680 1.00 0.00 H new ATOM 0 HG23 ILE A 62 71.312 2.040 3.492 1.00 0.00 H new ATOM 0 HD11 ILE A 62 73.151 1.126 7.261 1.00 0.00 H new ATOM 0 HD12 ILE A 62 74.410 1.959 6.319 1.00 0.00 H new ATOM 0 HD13 ILE A 62 72.730 2.544 6.272 1.00 0.00 H new ATOM 494 N ILE A 63 71.963 -1.399 3.012 1.00 0.00 N ATOM 495 CA ILE A 63 70.705 -2.193 2.847 1.00 0.00 C ATOM 496 C ILE A 63 70.308 -2.812 4.197 1.00 0.00 C ATOM 497 O ILE A 63 71.161 -3.190 4.980 1.00 0.00 O ATOM 498 CB ILE A 63 71.031 -3.265 1.783 1.00 0.00 C ATOM 499 CG1 ILE A 63 69.791 -4.124 1.511 1.00 0.00 C ATOM 500 CG2 ILE A 63 72.179 -4.173 2.247 1.00 0.00 C ATOM 501 CD1 ILE A 63 69.993 -4.920 0.220 1.00 0.00 C ATOM 0 H ILE A 63 72.664 -1.837 3.610 1.00 0.00 H new ATOM 0 HA ILE A 63 69.857 -1.588 2.526 1.00 0.00 H new ATOM 0 HB ILE A 63 71.336 -2.752 0.871 1.00 0.00 H new ATOM 0 HG12 ILE A 63 69.616 -4.803 2.346 1.00 0.00 H new ATOM 0 HG13 ILE A 63 68.908 -3.490 1.425 1.00 0.00 H new ATOM 0 HG21 ILE A 63 72.387 -4.918 1.479 1.00 0.00 H new ATOM 0 HG22 ILE A 63 73.071 -3.572 2.420 1.00 0.00 H new ATOM 0 HG23 ILE A 63 71.895 -4.675 3.172 1.00 0.00 H new ATOM 0 HD11 ILE A 63 69.111 -5.531 0.027 1.00 0.00 H new ATOM 0 HD12 ILE A 63 70.147 -4.232 -0.611 1.00 0.00 H new ATOM 0 HD13 ILE A 63 70.865 -5.565 0.323 1.00 0.00 H new ATOM 513 N GLU A 64 69.026 -2.920 4.458 1.00 0.00 N ATOM 514 CA GLU A 64 68.548 -3.253 5.837 1.00 0.00 C ATOM 515 C GLU A 64 67.278 -4.103 5.753 1.00 0.00 C ATOM 516 O GLU A 64 66.430 -3.869 4.911 1.00 0.00 O ATOM 517 CB GLU A 64 68.243 -1.908 6.505 1.00 0.00 C ATOM 518 CG GLU A 64 69.527 -1.085 6.649 1.00 0.00 C ATOM 519 CD GLU A 64 69.252 0.150 7.511 1.00 0.00 C ATOM 520 OE1 GLU A 64 68.233 0.786 7.296 1.00 0.00 O ATOM 521 OE2 GLU A 64 70.067 0.440 8.371 1.00 0.00 O ATOM 0 H GLU A 64 68.286 -2.790 3.769 1.00 0.00 H new ATOM 0 HA GLU A 64 69.288 -3.821 6.400 1.00 0.00 H new ATOM 0 HB2 GLU A 64 67.514 -1.356 5.912 1.00 0.00 H new ATOM 0 HB3 GLU A 64 67.797 -2.074 7.486 1.00 0.00 H new ATOM 0 HG2 GLU A 64 70.310 -1.691 7.104 1.00 0.00 H new ATOM 0 HG3 GLU A 64 69.889 -0.782 5.666 1.00 0.00 H new ATOM 528 N GLU A 65 67.150 -5.082 6.623 1.00 0.00 N ATOM 529 CA GLU A 65 65.976 -6.008 6.570 1.00 0.00 C ATOM 530 C GLU A 65 64.949 -5.620 7.640 1.00 0.00 C ATOM 531 O GLU A 65 65.225 -5.694 8.825 1.00 0.00 O ATOM 532 CB GLU A 65 66.572 -7.392 6.855 1.00 0.00 C ATOM 533 CG GLU A 65 65.499 -8.482 6.702 1.00 0.00 C ATOM 534 CD GLU A 65 64.786 -8.725 8.039 1.00 0.00 C ATOM 535 OE1 GLU A 65 65.433 -8.628 9.070 1.00 0.00 O ATOM 536 OE2 GLU A 65 63.602 -9.016 8.007 1.00 0.00 O ATOM 0 H GLU A 65 67.815 -5.277 7.371 1.00 0.00 H new ATOM 0 HA GLU A 65 65.453 -5.976 5.614 1.00 0.00 H new ATOM 0 HB2 GLU A 65 67.397 -7.587 6.170 1.00 0.00 H new ATOM 0 HB3 GLU A 65 66.983 -7.417 7.864 1.00 0.00 H new ATOM 0 HG2 GLU A 65 64.774 -8.183 5.945 1.00 0.00 H new ATOM 0 HG3 GLU A 65 65.959 -9.407 6.355 1.00 0.00 H new ATOM 543 N ASP A 66 63.773 -5.210 7.219 1.00 0.00 N ATOM 544 CA ASP A 66 62.733 -4.723 8.186 1.00 0.00 C ATOM 545 C ASP A 66 61.897 -5.896 8.716 1.00 0.00 C ATOM 546 O ASP A 66 62.055 -7.019 8.278 1.00 0.00 O ATOM 547 CB ASP A 66 61.863 -3.717 7.409 1.00 0.00 C ATOM 548 CG ASP A 66 61.189 -4.378 6.197 1.00 0.00 C ATOM 549 OD1 ASP A 66 60.417 -5.300 6.401 1.00 0.00 O ATOM 550 OD2 ASP A 66 61.459 -3.947 5.088 1.00 0.00 O ATOM 0 H ASP A 66 63.487 -5.192 6.240 1.00 0.00 H new ATOM 0 HA ASP A 66 63.185 -4.250 9.058 1.00 0.00 H new ATOM 0 HB2 ASP A 66 61.101 -3.305 8.071 1.00 0.00 H new ATOM 0 HB3 ASP A 66 62.480 -2.883 7.074 1.00 0.00 H new ATOM 555 N ASP A 67 61.009 -5.631 9.648 1.00 0.00 N ATOM 556 CA ASP A 67 60.264 -6.737 10.348 1.00 0.00 C ATOM 557 C ASP A 67 59.429 -7.585 9.369 1.00 0.00 C ATOM 558 O ASP A 67 59.024 -8.685 9.706 1.00 0.00 O ATOM 559 CB ASP A 67 59.356 -6.056 11.391 1.00 0.00 C ATOM 560 CG ASP A 67 58.390 -5.070 10.718 1.00 0.00 C ATOM 561 OD1 ASP A 67 57.306 -5.491 10.349 1.00 0.00 O ATOM 562 OD2 ASP A 67 58.754 -3.913 10.586 1.00 0.00 O ATOM 0 H ASP A 67 60.765 -4.690 9.958 1.00 0.00 H new ATOM 0 HA ASP A 67 60.966 -7.428 10.815 1.00 0.00 H new ATOM 0 HB2 ASP A 67 58.790 -6.812 11.935 1.00 0.00 H new ATOM 0 HB3 ASP A 67 59.968 -5.529 12.123 1.00 0.00 H new ATOM 567 N GLN A 68 59.171 -7.090 8.175 1.00 0.00 N ATOM 568 CA GLN A 68 58.402 -7.888 7.163 1.00 0.00 C ATOM 569 C GLN A 68 59.337 -8.697 6.245 1.00 0.00 C ATOM 570 O GLN A 68 58.879 -9.559 5.515 1.00 0.00 O ATOM 571 CB GLN A 68 57.618 -6.857 6.349 1.00 0.00 C ATOM 572 CG GLN A 68 56.520 -6.245 7.221 1.00 0.00 C ATOM 573 CD GLN A 68 55.762 -5.183 6.421 1.00 0.00 C ATOM 574 OE1 GLN A 68 56.350 -4.447 5.654 1.00 0.00 O ATOM 575 NE2 GLN A 68 54.470 -5.073 6.567 1.00 0.00 N ATOM 0 H GLN A 68 59.462 -6.165 7.860 1.00 0.00 H new ATOM 0 HA GLN A 68 57.752 -8.616 7.649 1.00 0.00 H new ATOM 0 HB2 GLN A 68 58.288 -6.077 5.989 1.00 0.00 H new ATOM 0 HB3 GLN A 68 57.178 -7.330 5.471 1.00 0.00 H new ATOM 0 HG2 GLN A 68 55.833 -7.022 7.556 1.00 0.00 H new ATOM 0 HG3 GLN A 68 56.957 -5.799 8.114 1.00 0.00 H new ATOM 0 HE21 GLN A 68 53.975 -5.690 7.211 1.00 0.00 H new ATOM 0 HE22 GLN A 68 53.955 -4.370 6.037 1.00 0.00 H new ATOM 584 N GLY A 69 60.629 -8.432 6.271 1.00 0.00 N ATOM 585 CA GLY A 69 61.599 -9.236 5.463 1.00 0.00 C ATOM 586 C GLY A 69 61.819 -8.608 4.078 1.00 0.00 C ATOM 587 O GLY A 69 62.247 -9.287 3.160 1.00 0.00 O ATOM 0 H GLY A 69 61.051 -7.686 6.824 1.00 0.00 H new ATOM 0 HA2 GLY A 69 62.550 -9.302 5.991 1.00 0.00 H new ATOM 0 HA3 GLY A 69 61.226 -10.254 5.349 1.00 0.00 H new ATOM 591 N GLU A 70 61.532 -7.331 3.916 1.00 0.00 N ATOM 592 CA GLU A 70 61.925 -6.612 2.664 1.00 0.00 C ATOM 593 C GLU A 70 63.235 -5.853 2.891 1.00 0.00 C ATOM 594 O GLU A 70 63.449 -5.290 3.952 1.00 0.00 O ATOM 595 CB GLU A 70 60.781 -5.635 2.385 1.00 0.00 C ATOM 596 CG GLU A 70 59.520 -6.418 2.008 1.00 0.00 C ATOM 597 CD GLU A 70 58.394 -5.441 1.661 1.00 0.00 C ATOM 598 OE1 GLU A 70 58.659 -4.490 0.944 1.00 0.00 O ATOM 599 OE2 GLU A 70 57.284 -5.662 2.118 1.00 0.00 O ATOM 0 H GLU A 70 61.041 -6.759 4.603 1.00 0.00 H new ATOM 0 HA GLU A 70 62.086 -7.293 1.828 1.00 0.00 H new ATOM 0 HB2 GLU A 70 60.591 -5.021 3.265 1.00 0.00 H new ATOM 0 HB3 GLU A 70 61.056 -4.958 1.577 1.00 0.00 H new ATOM 0 HG2 GLU A 70 59.725 -7.070 1.158 1.00 0.00 H new ATOM 0 HG3 GLU A 70 59.217 -7.059 2.836 1.00 0.00 H new ATOM 606 N THR A 71 64.104 -5.841 1.905 1.00 0.00 N ATOM 607 CA THR A 71 65.391 -5.086 2.025 1.00 0.00 C ATOM 608 C THR A 71 65.248 -3.691 1.412 1.00 0.00 C ATOM 609 O THR A 71 64.840 -3.550 0.272 1.00 0.00 O ATOM 610 CB THR A 71 66.421 -5.907 1.243 1.00 0.00 C ATOM 611 OG1 THR A 71 65.870 -6.307 -0.005 1.00 0.00 O ATOM 612 CG2 THR A 71 66.808 -7.145 2.054 1.00 0.00 C ATOM 0 H THR A 71 63.974 -6.326 1.017 1.00 0.00 H new ATOM 0 HA THR A 71 65.686 -4.951 3.066 1.00 0.00 H new ATOM 0 HB THR A 71 67.307 -5.298 1.064 1.00 0.00 H new ATOM 0 HG1 THR A 71 65.323 -5.580 -0.369 1.00 0.00 H new ATOM 0 HG21 THR A 71 67.541 -7.730 1.498 1.00 0.00 H new ATOM 0 HG22 THR A 71 67.238 -6.836 3.007 1.00 0.00 H new ATOM 0 HG23 THR A 71 65.922 -7.753 2.236 1.00 0.00 H new ATOM 620 N THR A 72 65.583 -2.668 2.166 1.00 0.00 N ATOM 621 CA THR A 72 65.541 -1.271 1.630 1.00 0.00 C ATOM 622 C THR A 72 66.939 -0.830 1.186 1.00 0.00 C ATOM 623 O THR A 72 67.830 -0.669 2.001 1.00 0.00 O ATOM 624 CB THR A 72 65.052 -0.408 2.796 1.00 0.00 C ATOM 625 OG1 THR A 72 65.779 -0.738 3.972 1.00 0.00 O ATOM 626 CG2 THR A 72 63.562 -0.661 3.025 1.00 0.00 C ATOM 0 H THR A 72 65.886 -2.744 3.137 1.00 0.00 H new ATOM 0 HA THR A 72 64.890 -1.185 0.760 1.00 0.00 H new ATOM 0 HB THR A 72 65.209 0.644 2.560 1.00 0.00 H new ATOM 0 HG1 THR A 72 66.726 -0.854 3.749 1.00 0.00 H new ATOM 0 HG21 THR A 72 63.212 -0.047 3.855 1.00 0.00 H new ATOM 0 HG22 THR A 72 63.006 -0.403 2.123 1.00 0.00 H new ATOM 0 HG23 THR A 72 63.404 -1.713 3.260 1.00 0.00 H new ATOM 634 N LEU A 73 67.124 -0.637 -0.102 1.00 0.00 N ATOM 635 CA LEU A 73 68.460 -0.226 -0.635 1.00 0.00 C ATOM 636 C LEU A 73 68.492 1.283 -0.896 1.00 0.00 C ATOM 637 O LEU A 73 67.597 1.825 -1.521 1.00 0.00 O ATOM 638 CB LEU A 73 68.614 -0.996 -1.948 1.00 0.00 C ATOM 639 CG LEU A 73 68.925 -2.465 -1.649 1.00 0.00 C ATOM 640 CD1 LEU A 73 67.623 -3.218 -1.368 1.00 0.00 C ATOM 641 CD2 LEU A 73 69.625 -3.095 -2.856 1.00 0.00 C ATOM 0 H LEU A 73 66.398 -0.749 -0.810 1.00 0.00 H new ATOM 0 HA LEU A 73 69.265 -0.442 0.067 1.00 0.00 H new ATOM 0 HB2 LEU A 73 67.699 -0.920 -2.535 1.00 0.00 H new ATOM 0 HB3 LEU A 73 69.414 -0.559 -2.546 1.00 0.00 H new ATOM 0 HG LEU A 73 69.576 -2.526 -0.777 1.00 0.00 H new ATOM 0 HD11 LEU A 73 67.846 -4.264 -1.155 1.00 0.00 H new ATOM 0 HD12 LEU A 73 67.123 -2.772 -0.509 1.00 0.00 H new ATOM 0 HD13 LEU A 73 66.971 -3.156 -2.240 1.00 0.00 H new ATOM 0 HD21 LEU A 73 69.846 -4.141 -2.643 1.00 0.00 H new ATOM 0 HD22 LEU A 73 68.974 -3.032 -3.728 1.00 0.00 H new ATOM 0 HD23 LEU A 73 70.554 -2.561 -3.057 1.00 0.00 H new ATOM 653 N ALA A 74 69.518 1.953 -0.419 1.00 0.00 N ATOM 654 CA ALA A 74 69.691 3.410 -0.716 1.00 0.00 C ATOM 655 C ALA A 74 71.179 3.771 -0.750 1.00 0.00 C ATOM 656 O ALA A 74 71.971 3.211 -0.013 1.00 0.00 O ATOM 657 CB ALA A 74 68.990 4.133 0.434 1.00 0.00 C ATOM 0 H ALA A 74 70.247 1.547 0.168 1.00 0.00 H new ATOM 0 HA ALA A 74 69.276 3.686 -1.685 1.00 0.00 H new ATOM 0 HB1 ALA A 74 69.072 5.210 0.290 1.00 0.00 H new ATOM 0 HB2 ALA A 74 67.938 3.849 0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 74 69.460 3.856 1.378 1.00 0.00 H new ATOM 663 N SER A 75 71.553 4.700 -1.602 1.00 0.00 N ATOM 664 CA SER A 75 72.982 5.137 -1.689 1.00 0.00 C ATOM 665 C SER A 75 73.054 6.642 -1.968 1.00 0.00 C ATOM 666 O SER A 75 72.061 7.257 -2.318 1.00 0.00 O ATOM 667 CB SER A 75 73.579 4.338 -2.847 1.00 0.00 C ATOM 668 OG SER A 75 72.882 4.652 -4.044 1.00 0.00 O ATOM 0 H SER A 75 70.921 5.177 -2.246 1.00 0.00 H new ATOM 0 HA SER A 75 73.526 4.961 -0.761 1.00 0.00 H new ATOM 0 HB2 SER A 75 74.638 4.572 -2.957 1.00 0.00 H new ATOM 0 HB3 SER A 75 73.508 3.270 -2.641 1.00 0.00 H new ATOM 0 HG SER A 75 73.264 4.142 -4.788 1.00 0.00 H new ATOM 674 N GLY A 76 74.221 7.229 -1.813 1.00 0.00 N ATOM 675 CA GLY A 76 74.376 8.700 -2.039 1.00 0.00 C ATOM 676 C GLY A 76 75.835 9.113 -1.824 1.00 0.00 C ATOM 677 O GLY A 76 76.725 8.280 -1.806 1.00 0.00 O ATOM 0 H GLY A 76 75.076 6.746 -1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 76 74.063 8.956 -3.051 1.00 0.00 H new ATOM 0 HA3 GLY A 76 73.729 9.251 -1.356 1.00 0.00 H new ATOM 681 N CYS A 77 76.074 10.397 -1.659 1.00 0.00 N ATOM 682 CA CYS A 77 77.473 10.915 -1.528 1.00 0.00 C ATOM 683 C CYS A 77 77.841 11.087 -0.049 1.00 0.00 C ATOM 684 O CYS A 77 77.083 11.654 0.719 1.00 0.00 O ATOM 685 CB CYS A 77 77.457 12.278 -2.234 1.00 0.00 C ATOM 686 SG CYS A 77 77.842 12.076 -3.993 1.00 0.00 S ATOM 0 H CYS A 77 75.349 11.113 -1.609 1.00 0.00 H new ATOM 0 HA CYS A 77 78.206 10.235 -1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 77 76.478 12.744 -2.120 1.00 0.00 H new ATOM 0 HB3 CYS A 77 78.183 12.945 -1.769 1.00 0.00 H new ATOM 691 N MET A 78 78.999 10.602 0.342 1.00 0.00 N ATOM 692 CA MET A 78 79.451 10.737 1.762 1.00 0.00 C ATOM 693 C MET A 78 80.474 11.870 1.888 1.00 0.00 C ATOM 694 O MET A 78 81.480 11.878 1.199 1.00 0.00 O ATOM 695 CB MET A 78 80.039 9.420 2.273 1.00 0.00 C ATOM 696 CG MET A 78 80.296 9.396 3.771 1.00 0.00 C ATOM 697 SD MET A 78 81.025 7.847 4.329 1.00 0.00 S ATOM 698 CE MET A 78 79.556 6.852 4.579 1.00 0.00 C ATOM 0 H MET A 78 79.654 10.115 -0.270 1.00 0.00 H new ATOM 0 HA MET A 78 78.585 10.981 2.377 1.00 0.00 H new ATOM 0 HB2 MET A 78 79.358 8.608 2.019 1.00 0.00 H new ATOM 0 HB3 MET A 78 80.976 9.226 1.751 1.00 0.00 H new ATOM 0 HG2 MET A 78 80.959 10.220 4.035 1.00 0.00 H new ATOM 0 HG3 MET A 78 79.357 9.561 4.299 1.00 0.00 H new ATOM 0 HE1 MET A 78 79.792 5.803 4.400 1.00 0.00 H new ATOM 0 HE2 MET A 78 79.203 6.975 5.603 1.00 0.00 H new ATOM 0 HE3 MET A 78 78.778 7.172 3.886 1.00 0.00 H new ATOM 708 N LYS A 79 80.218 12.821 2.760 1.00 0.00 N ATOM 709 CA LYS A 79 81.200 13.935 2.993 1.00 0.00 C ATOM 710 C LYS A 79 82.495 13.390 3.615 1.00 0.00 C ATOM 711 O LYS A 79 82.548 12.249 4.040 1.00 0.00 O ATOM 712 CB LYS A 79 80.505 14.939 3.937 1.00 0.00 C ATOM 713 CG LYS A 79 80.143 14.286 5.281 1.00 0.00 C ATOM 714 CD LYS A 79 79.629 15.358 6.245 1.00 0.00 C ATOM 715 CE LYS A 79 79.797 14.874 7.688 1.00 0.00 C ATOM 716 NZ LYS A 79 79.858 16.119 8.504 1.00 0.00 N ATOM 0 H LYS A 79 79.369 12.874 3.322 1.00 0.00 H new ATOM 0 HA LYS A 79 81.483 14.418 2.058 1.00 0.00 H new ATOM 0 HB2 LYS A 79 81.161 15.792 4.110 1.00 0.00 H new ATOM 0 HB3 LYS A 79 79.602 15.322 3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 79 79.382 13.520 5.132 1.00 0.00 H new ATOM 0 HG3 LYS A 79 81.017 13.790 5.704 1.00 0.00 H new ATOM 0 HD2 LYS A 79 80.178 16.288 6.097 1.00 0.00 H new ATOM 0 HD3 LYS A 79 78.579 15.571 6.042 1.00 0.00 H new ATOM 0 HE2 LYS A 79 78.963 14.242 7.993 1.00 0.00 H new ATOM 0 HE3 LYS A 79 80.704 14.281 7.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 79.973 15.871 9.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 80.666 16.697 8.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 78.978 16.659 8.379 1.00 0.00 H new ATOM 994 N ARG A 97 71.986 -5.586 8.936 1.00 0.00 N ATOM 995 CA ARG A 97 72.137 -4.819 7.663 1.00 0.00 C ATOM 996 C ARG A 97 73.452 -5.192 6.964 1.00 0.00 C ATOM 997 O ARG A 97 74.325 -5.800 7.557 1.00 0.00 O ATOM 998 CB ARG A 97 72.076 -3.313 7.926 1.00 0.00 C ATOM 999 CG ARG A 97 73.176 -2.798 8.839 1.00 0.00 C ATOM 1000 CD ARG A 97 72.611 -1.914 9.940 1.00 0.00 C ATOM 1001 NE ARG A 97 73.616 -1.583 10.947 1.00 0.00 N ATOM 1002 CZ ARG A 97 73.348 -0.967 12.093 1.00 0.00 C ATOM 1003 NH1 ARG A 97 72.104 -0.613 12.382 1.00 0.00 N ATOM 1004 NH2 ARG A 97 74.328 -0.706 12.948 1.00 0.00 N ATOM 0 HA ARG A 97 71.309 -5.083 7.005 1.00 0.00 H new ATOM 0 HB2 ARG A 97 72.133 -2.786 6.974 1.00 0.00 H new ATOM 0 HB3 ARG A 97 71.109 -3.071 8.367 1.00 0.00 H new ATOM 0 HG2 ARG A 97 73.708 -3.640 9.282 1.00 0.00 H new ATOM 0 HG3 ARG A 97 73.903 -2.234 8.254 1.00 0.00 H new ATOM 0 HD2 ARG A 97 72.220 -0.995 9.502 1.00 0.00 H new ATOM 0 HD3 ARG A 97 71.773 -2.421 10.418 1.00 0.00 H new ATOM 0 HE ARG A 97 74.585 -1.841 10.758 1.00 0.00 H new ATOM 0 HH11 ARG A 97 71.351 -0.814 11.724 1.00 0.00 H new ATOM 0 HH12 ARG A 97 71.900 -0.140 13.262 1.00 0.00 H new ATOM 0 HH21 ARG A 97 75.285 -0.978 12.725 1.00 0.00 H new ATOM 0 HH22 ARG A 97 74.124 -0.233 13.828 1.00 0.00 H new ATOM 1018 N THR A 98 73.583 -4.829 5.711 1.00 0.00 N ATOM 1019 CA THR A 98 74.897 -4.943 5.007 1.00 0.00 C ATOM 1020 C THR A 98 75.233 -3.580 4.402 1.00 0.00 C ATOM 1021 O THR A 98 74.348 -2.853 3.990 1.00 0.00 O ATOM 1022 CB THR A 98 74.726 -5.995 3.909 1.00 0.00 C ATOM 1023 OG1 THR A 98 74.115 -7.155 4.457 1.00 0.00 O ATOM 1024 CG2 THR A 98 76.095 -6.362 3.335 1.00 0.00 C ATOM 0 H THR A 98 72.825 -4.454 5.140 1.00 0.00 H new ATOM 0 HA THR A 98 75.703 -5.236 5.679 1.00 0.00 H new ATOM 0 HB THR A 98 74.097 -5.593 3.115 1.00 0.00 H new ATOM 0 HG1 THR A 98 74.808 -7.767 4.782 1.00 0.00 H new ATOM 0 HG21 THR A 98 75.973 -7.111 2.553 1.00 0.00 H new ATOM 0 HG22 THR A 98 76.564 -5.472 2.915 1.00 0.00 H new ATOM 0 HG23 THR A 98 76.726 -6.764 4.128 1.00 0.00 H new ATOM 1032 N ILE A 99 76.499 -3.234 4.349 1.00 0.00 N ATOM 1033 CA ILE A 99 76.898 -1.866 3.894 1.00 0.00 C ATOM 1034 C ILE A 99 78.194 -1.935 3.071 1.00 0.00 C ATOM 1035 O ILE A 99 78.975 -2.860 3.211 1.00 0.00 O ATOM 1036 CB ILE A 99 77.066 -1.038 5.185 1.00 0.00 C ATOM 1037 CG1 ILE A 99 77.400 0.416 4.830 1.00 0.00 C ATOM 1038 CG2 ILE A 99 78.180 -1.615 6.071 1.00 0.00 C ATOM 1039 CD1 ILE A 99 77.214 1.303 6.063 1.00 0.00 C ATOM 0 H ILE A 99 77.275 -3.845 4.603 1.00 0.00 H new ATOM 0 HA ILE A 99 76.156 -1.409 3.239 1.00 0.00 H new ATOM 0 HB ILE A 99 76.127 -1.078 5.738 1.00 0.00 H new ATOM 0 HG12 ILE A 99 78.427 0.486 4.471 1.00 0.00 H new ATOM 0 HG13 ILE A 99 76.755 0.761 4.021 1.00 0.00 H new ATOM 0 HG21 ILE A 99 78.276 -1.012 6.974 1.00 0.00 H new ATOM 0 HG22 ILE A 99 77.933 -2.641 6.345 1.00 0.00 H new ATOM 0 HG23 ILE A 99 79.123 -1.603 5.524 1.00 0.00 H new ATOM 0 HD11 ILE A 99 77.452 2.336 5.808 1.00 0.00 H new ATOM 0 HD12 ILE A 99 76.180 1.242 6.402 1.00 0.00 H new ATOM 0 HD13 ILE A 99 77.877 0.964 6.859 1.00 0.00 H new ATOM 1051 N GLU A 100 78.410 -0.958 2.219 1.00 0.00 N ATOM 1052 CA GLU A 100 79.649 -0.926 1.381 1.00 0.00 C ATOM 1053 C GLU A 100 80.089 0.521 1.141 1.00 0.00 C ATOM 1054 O GLU A 100 79.266 1.415 1.045 1.00 0.00 O ATOM 1055 CB GLU A 100 79.257 -1.592 0.060 1.00 0.00 C ATOM 1056 CG GLU A 100 78.973 -3.077 0.295 1.00 0.00 C ATOM 1057 CD GLU A 100 78.848 -3.792 -1.052 1.00 0.00 C ATOM 1058 OE1 GLU A 100 77.832 -3.613 -1.703 1.00 0.00 O ATOM 1059 OE2 GLU A 100 79.770 -4.506 -1.409 1.00 0.00 O ATOM 0 H GLU A 100 77.773 -0.175 2.069 1.00 0.00 H new ATOM 0 HA GLU A 100 80.483 -1.437 1.862 1.00 0.00 H new ATOM 0 HB2 GLU A 100 78.375 -1.105 -0.356 1.00 0.00 H new ATOM 0 HB3 GLU A 100 80.059 -1.476 -0.669 1.00 0.00 H new ATOM 0 HG2 GLU A 100 79.775 -3.523 0.882 1.00 0.00 H new ATOM 0 HG3 GLU A 100 78.054 -3.196 0.869 1.00 0.00 H new ATOM 1066 N CYS A 101 81.381 0.745 1.048 1.00 0.00 N ATOM 1067 CA CYS A 101 81.909 2.115 0.749 1.00 0.00 C ATOM 1068 C CYS A 101 83.142 2.020 -0.160 1.00 0.00 C ATOM 1069 O CYS A 101 83.916 1.084 -0.064 1.00 0.00 O ATOM 1070 CB CYS A 101 82.252 2.749 2.113 1.00 0.00 C ATOM 1071 SG CYS A 101 83.477 1.766 3.030 1.00 0.00 S ATOM 0 H CYS A 101 82.098 0.029 1.168 1.00 0.00 H new ATOM 0 HA CYS A 101 81.180 2.727 0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 101 82.638 3.757 1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 101 81.344 2.843 2.708 1.00 0.00 H new ATOM 0 HG CYS A 101 84.155 1.033 2.198 1.00 0.00 H new ATOM 1076 N CYS A 102 83.322 2.986 -1.033 1.00 0.00 N ATOM 1077 CA CYS A 102 84.371 2.873 -2.102 1.00 0.00 C ATOM 1078 C CYS A 102 84.775 4.259 -2.617 1.00 0.00 C ATOM 1079 O CYS A 102 83.932 5.083 -2.924 1.00 0.00 O ATOM 1080 CB CYS A 102 83.767 2.012 -3.230 1.00 0.00 C ATOM 1081 SG CYS A 102 82.176 2.674 -3.812 1.00 0.00 S ATOM 0 H CYS A 102 82.785 3.853 -1.051 1.00 0.00 H new ATOM 0 HA CYS A 102 85.278 2.411 -1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 102 84.467 1.964 -4.064 1.00 0.00 H new ATOM 0 HB3 CYS A 102 83.627 0.992 -2.872 1.00 0.00 H new ATOM 1086 N ARG A 103 86.065 4.510 -2.707 1.00 0.00 N ATOM 1087 CA ARG A 103 86.566 5.858 -3.126 1.00 0.00 C ATOM 1088 C ARG A 103 87.084 5.818 -4.572 1.00 0.00 C ATOM 1089 O ARG A 103 88.171 6.287 -4.871 1.00 0.00 O ATOM 1090 CB ARG A 103 87.701 6.173 -2.145 1.00 0.00 C ATOM 1091 CG ARG A 103 88.085 7.650 -2.263 1.00 0.00 C ATOM 1092 CD ARG A 103 89.514 7.850 -1.751 1.00 0.00 C ATOM 1093 NE ARG A 103 89.379 7.985 -0.266 1.00 0.00 N ATOM 1094 CZ ARG A 103 88.986 9.109 0.310 1.00 0.00 C ATOM 1095 NH1 ARG A 103 88.672 10.186 -0.377 1.00 0.00 N ATOM 1096 NH2 ARG A 103 88.905 9.151 1.612 1.00 0.00 N ATOM 0 H ARG A 103 86.797 3.829 -2.505 1.00 0.00 H new ATOM 0 HA ARG A 103 85.784 6.617 -3.103 1.00 0.00 H new ATOM 0 HB2 ARG A 103 87.387 5.949 -1.126 1.00 0.00 H new ATOM 0 HB3 ARG A 103 88.565 5.544 -2.358 1.00 0.00 H new ATOM 0 HG2 ARG A 103 88.011 7.974 -3.301 1.00 0.00 H new ATOM 0 HG3 ARG A 103 87.392 8.264 -1.687 1.00 0.00 H new ATOM 0 HD2 ARG A 103 90.149 7.004 -2.014 1.00 0.00 H new ATOM 0 HD3 ARG A 103 89.969 8.739 -2.188 1.00 0.00 H new ATOM 0 HE ARG A 103 89.598 7.181 0.323 1.00 0.00 H new ATOM 0 HH11 ARG A 103 88.727 10.175 -1.395 1.00 0.00 H new ATOM 0 HH12 ARG A 103 88.374 11.032 0.109 1.00 0.00 H new ATOM 0 HH21 ARG A 103 89.143 8.327 2.165 1.00 0.00 H new ATOM 0 HH22 ARG A 103 88.604 10.008 2.077 1.00 0.00 H new ATOM 1110 N THR A 104 86.302 5.258 -5.466 1.00 0.00 N ATOM 1111 CA THR A 104 86.665 5.256 -6.917 1.00 0.00 C ATOM 1112 C THR A 104 85.428 5.560 -7.763 1.00 0.00 C ATOM 1113 O THR A 104 84.316 5.252 -7.379 1.00 0.00 O ATOM 1114 CB THR A 104 87.198 3.849 -7.196 1.00 0.00 C ATOM 1115 OG1 THR A 104 86.284 2.885 -6.696 1.00 0.00 O ATOM 1116 CG2 THR A 104 88.554 3.671 -6.511 1.00 0.00 C ATOM 0 H THR A 104 85.418 4.798 -5.248 1.00 0.00 H new ATOM 0 HA THR A 104 87.407 6.015 -7.164 1.00 0.00 H new ATOM 0 HB THR A 104 87.314 3.713 -8.271 1.00 0.00 H new ATOM 0 HG1 THR A 104 86.626 1.985 -6.877 1.00 0.00 H new ATOM 0 HG21 THR A 104 88.933 2.669 -6.710 1.00 0.00 H new ATOM 0 HG22 THR A 104 89.257 4.409 -6.898 1.00 0.00 H new ATOM 0 HG23 THR A 104 88.439 3.809 -5.436 1.00 0.00 H new ATOM 1124 N ASN A 105 85.620 6.158 -8.914 1.00 0.00 N ATOM 1125 CA ASN A 105 84.477 6.823 -9.632 1.00 0.00 C ATOM 1126 C ASN A 105 83.389 5.814 -10.022 1.00 0.00 C ATOM 1127 O ASN A 105 83.667 4.762 -10.567 1.00 0.00 O ATOM 1128 CB ASN A 105 85.078 7.502 -10.878 1.00 0.00 C ATOM 1129 CG ASN A 105 85.781 6.475 -11.778 1.00 0.00 C ATOM 1130 OD1 ASN A 105 86.648 5.750 -11.331 1.00 0.00 O ATOM 1131 ND2 ASN A 105 85.438 6.384 -13.034 1.00 0.00 N ATOM 0 H ASN A 105 86.519 6.217 -9.391 1.00 0.00 H new ATOM 0 HA ASN A 105 83.990 7.552 -8.984 1.00 0.00 H new ATOM 0 HB2 ASN A 105 84.290 8.004 -11.439 1.00 0.00 H new ATOM 0 HB3 ASN A 105 85.789 8.269 -10.571 1.00 0.00 H new ATOM 0 HD21 ASN A 105 85.898 5.704 -13.640 1.00 0.00 H new ATOM 0 HD22 ASN A 105 84.710 6.992 -13.409 1.00 0.00 H new ATOM 1138 N LEU A 106 82.144 6.148 -9.737 1.00 0.00 N ATOM 1139 CA LEU A 106 80.973 5.258 -10.066 1.00 0.00 C ATOM 1140 C LEU A 106 81.172 3.829 -9.538 1.00 0.00 C ATOM 1141 O LEU A 106 80.638 2.884 -10.094 1.00 0.00 O ATOM 1142 CB LEU A 106 80.859 5.251 -11.599 1.00 0.00 C ATOM 1143 CG LEU A 106 80.592 6.669 -12.120 1.00 0.00 C ATOM 1144 CD1 LEU A 106 80.710 6.680 -13.646 1.00 0.00 C ATOM 1145 CD2 LEU A 106 79.184 7.113 -11.716 1.00 0.00 C ATOM 0 H LEU A 106 81.886 7.022 -9.279 1.00 0.00 H new ATOM 0 HA LEU A 106 80.066 5.633 -9.592 1.00 0.00 H new ATOM 0 HB2 LEU A 106 81.778 4.863 -12.037 1.00 0.00 H new ATOM 0 HB3 LEU A 106 80.053 4.585 -11.907 1.00 0.00 H new ATOM 0 HG LEU A 106 81.323 7.354 -11.690 1.00 0.00 H new ATOM 0 HD11 LEU A 106 80.521 7.687 -14.018 1.00 0.00 H new ATOM 0 HD12 LEU A 106 81.714 6.369 -13.936 1.00 0.00 H new ATOM 0 HD13 LEU A 106 79.980 5.992 -14.072 1.00 0.00 H new ATOM 0 HD21 LEU A 106 78.999 8.121 -12.088 1.00 0.00 H new ATOM 0 HD22 LEU A 106 78.450 6.429 -12.142 1.00 0.00 H new ATOM 0 HD23 LEU A 106 79.098 7.106 -10.629 1.00 0.00 H new ATOM 1157 N CYS A 107 81.935 3.670 -8.475 1.00 0.00 N ATOM 1158 CA CYS A 107 82.078 2.315 -7.831 1.00 0.00 C ATOM 1159 C CYS A 107 80.734 1.802 -7.287 1.00 0.00 C ATOM 1160 O CYS A 107 80.554 0.607 -7.123 1.00 0.00 O ATOM 1161 CB CYS A 107 83.113 2.465 -6.698 1.00 0.00 C ATOM 1162 SG CYS A 107 82.607 3.716 -5.479 1.00 0.00 S ATOM 0 H CYS A 107 82.464 4.418 -8.026 1.00 0.00 H new ATOM 0 HA CYS A 107 82.408 1.580 -8.565 1.00 0.00 H new ATOM 0 HB2 CYS A 107 83.247 1.505 -6.199 1.00 0.00 H new ATOM 0 HB3 CYS A 107 84.078 2.741 -7.122 1.00 0.00 H new ATOM 1167 N ASN A 108 79.803 2.689 -7.009 1.00 0.00 N ATOM 1168 CA ASN A 108 78.453 2.254 -6.513 1.00 0.00 C ATOM 1169 C ASN A 108 77.606 1.679 -7.656 1.00 0.00 C ATOM 1170 O ASN A 108 76.775 0.816 -7.434 1.00 0.00 O ATOM 1171 CB ASN A 108 77.788 3.515 -5.945 1.00 0.00 C ATOM 1172 CG ASN A 108 78.165 3.685 -4.472 1.00 0.00 C ATOM 1173 OD1 ASN A 108 79.267 3.365 -4.071 1.00 0.00 O ATOM 1174 ND2 ASN A 108 77.291 4.183 -3.642 1.00 0.00 N ATOM 0 H ASN A 108 79.920 3.698 -7.104 1.00 0.00 H new ATOM 0 HA ASN A 108 78.546 1.469 -5.762 1.00 0.00 H new ATOM 0 HB2 ASN A 108 78.103 4.390 -6.513 1.00 0.00 H new ATOM 0 HB3 ASN A 108 76.705 3.442 -6.046 1.00 0.00 H new ATOM 0 HD21 ASN A 108 77.533 4.303 -2.658 1.00 0.00 H new ATOM 0 HD22 ASN A 108 76.366 4.452 -3.976 1.00 0.00 H new ATOM 1181 N GLN A 109 77.813 2.146 -8.871 1.00 0.00 N ATOM 1182 CA GLN A 109 76.869 1.810 -9.996 1.00 0.00 C ATOM 1183 C GLN A 109 76.854 0.299 -10.260 1.00 0.00 C ATOM 1184 O GLN A 109 75.810 -0.277 -10.517 1.00 0.00 O ATOM 1185 CB GLN A 109 77.401 2.554 -11.226 1.00 0.00 C ATOM 1186 CG GLN A 109 76.361 2.500 -12.347 1.00 0.00 C ATOM 1187 CD GLN A 109 76.949 3.112 -13.619 1.00 0.00 C ATOM 1188 OE1 GLN A 109 77.959 2.656 -14.117 1.00 0.00 O ATOM 1189 NE2 GLN A 109 76.355 4.135 -14.171 1.00 0.00 N ATOM 0 H GLN A 109 78.595 2.746 -9.133 1.00 0.00 H new ATOM 0 HA GLN A 109 75.847 2.103 -9.755 1.00 0.00 H new ATOM 0 HB2 GLN A 109 77.621 3.590 -10.970 1.00 0.00 H new ATOM 0 HB3 GLN A 109 78.335 2.103 -11.561 1.00 0.00 H new ATOM 0 HG2 GLN A 109 76.063 1.468 -12.532 1.00 0.00 H new ATOM 0 HG3 GLN A 109 75.463 3.043 -12.051 1.00 0.00 H new ATOM 0 HE21 GLN A 109 75.507 4.519 -13.754 1.00 0.00 H new ATOM 0 HE22 GLN A 109 76.739 4.551 -15.020 1.00 0.00 H new ATOM 1198 N TYR A 110 78.004 -0.334 -10.198 1.00 0.00 N ATOM 1199 CA TYR A 110 78.087 -1.810 -10.442 1.00 0.00 C ATOM 1200 C TYR A 110 78.164 -2.600 -9.125 1.00 0.00 C ATOM 1201 O TYR A 110 78.527 -3.764 -9.132 1.00 0.00 O ATOM 1202 CB TYR A 110 79.374 -1.999 -11.246 1.00 0.00 C ATOM 1203 CG TYR A 110 79.348 -1.319 -12.595 1.00 0.00 C ATOM 1204 CD1 TYR A 110 78.429 -1.757 -13.598 1.00 0.00 C ATOM 1205 CD2 TYR A 110 80.244 -0.240 -12.868 1.00 0.00 C ATOM 1206 CE1 TYR A 110 78.406 -1.114 -14.875 1.00 0.00 C ATOM 1207 CE2 TYR A 110 80.221 0.403 -14.144 1.00 0.00 C ATOM 1208 CZ TYR A 110 79.302 -0.034 -15.148 1.00 0.00 C ATOM 1209 OH TYR A 110 79.279 0.586 -16.380 1.00 0.00 O ATOM 0 H TYR A 110 78.896 0.114 -9.987 1.00 0.00 H new ATOM 0 HA TYR A 110 77.203 -2.177 -10.964 1.00 0.00 H new ATOM 0 HB2 TYR A 110 80.214 -1.611 -10.669 1.00 0.00 H new ATOM 0 HB3 TYR A 110 79.550 -3.065 -11.389 1.00 0.00 H new ATOM 0 HD1 TYR A 110 77.752 -2.573 -13.392 1.00 0.00 H new ATOM 0 HD2 TYR A 110 80.939 0.090 -12.110 1.00 0.00 H new ATOM 0 HE1 TYR A 110 77.712 -1.444 -15.633 1.00 0.00 H new ATOM 0 HE2 TYR A 110 80.898 1.219 -14.350 1.00 0.00 H new ATOM 0 HH TYR A 110 79.950 1.300 -16.399 1.00 0.00 H new ATOM 1219 N LEU A 111 77.828 -1.988 -8.005 1.00 0.00 N ATOM 1220 CA LEU A 111 77.975 -2.673 -6.682 1.00 0.00 C ATOM 1221 C LEU A 111 76.598 -2.961 -6.076 1.00 0.00 C ATOM 1222 O LEU A 111 75.905 -2.056 -5.647 1.00 0.00 O ATOM 1223 CB LEU A 111 78.748 -1.680 -5.811 1.00 0.00 C ATOM 1224 CG LEU A 111 79.160 -2.356 -4.502 1.00 0.00 C ATOM 1225 CD1 LEU A 111 80.352 -3.281 -4.757 1.00 0.00 C ATOM 1226 CD2 LEU A 111 79.554 -1.288 -3.479 1.00 0.00 C ATOM 0 H LEU A 111 77.457 -1.039 -7.956 1.00 0.00 H new ATOM 0 HA LEU A 111 78.488 -3.631 -6.766 1.00 0.00 H new ATOM 0 HB2 LEU A 111 79.631 -1.326 -6.343 1.00 0.00 H new ATOM 0 HB3 LEU A 111 78.130 -0.807 -5.602 1.00 0.00 H new ATOM 0 HG LEU A 111 78.324 -2.939 -4.116 1.00 0.00 H new ATOM 0 HD11 LEU A 111 80.645 -3.762 -3.824 1.00 0.00 H new ATOM 0 HD12 LEU A 111 80.073 -4.042 -5.486 1.00 0.00 H new ATOM 0 HD13 LEU A 111 81.188 -2.699 -5.143 1.00 0.00 H new ATOM 0 HD21 LEU A 111 79.848 -1.769 -2.546 1.00 0.00 H new ATOM 0 HD22 LEU A 111 80.390 -0.705 -3.865 1.00 0.00 H new ATOM 0 HD23 LEU A 111 78.705 -0.629 -3.296 1.00 0.00 H new ATOM 1238 N GLN A 112 76.208 -4.216 -6.043 1.00 0.00 N ATOM 1239 CA GLN A 112 74.934 -4.608 -5.363 1.00 0.00 C ATOM 1240 C GLN A 112 75.229 -5.127 -3.941 1.00 0.00 C ATOM 1241 O GLN A 112 75.964 -6.089 -3.807 1.00 0.00 O ATOM 1242 CB GLN A 112 74.360 -5.735 -6.226 1.00 0.00 C ATOM 1243 CG GLN A 112 72.916 -6.017 -5.804 1.00 0.00 C ATOM 1244 CD GLN A 112 72.257 -6.945 -6.826 1.00 0.00 C ATOM 1245 OE1 GLN A 112 72.044 -8.110 -6.557 1.00 0.00 O ATOM 1246 NE2 GLN A 112 71.923 -6.474 -7.997 1.00 0.00 N ATOM 0 H GLN A 112 76.724 -4.990 -6.462 1.00 0.00 H new ATOM 0 HA GLN A 112 74.244 -3.770 -5.264 1.00 0.00 H new ATOM 0 HB2 GLN A 112 74.394 -5.455 -7.279 1.00 0.00 H new ATOM 0 HB3 GLN A 112 74.965 -6.635 -6.116 1.00 0.00 H new ATOM 0 HG2 GLN A 112 72.898 -6.476 -4.816 1.00 0.00 H new ATOM 0 HG3 GLN A 112 72.358 -5.083 -5.732 1.00 0.00 H new ATOM 0 HE21 GLN A 112 72.102 -5.496 -8.223 1.00 0.00 H new ATOM 0 HE22 GLN A 112 71.483 -7.084 -8.686 1.00 0.00 H new ATOM 1255 N PRO A 113 74.664 -4.494 -2.917 1.00 0.00 N ATOM 1256 CA PRO A 113 74.817 -5.024 -1.532 1.00 0.00 C ATOM 1257 C PRO A 113 74.034 -6.332 -1.377 1.00 0.00 C ATOM 1258 O PRO A 113 72.942 -6.468 -1.902 1.00 0.00 O ATOM 1259 CB PRO A 113 74.230 -3.924 -0.645 1.00 0.00 C ATOM 1260 CG PRO A 113 73.306 -3.160 -1.533 1.00 0.00 C ATOM 1261 CD PRO A 113 73.857 -3.256 -2.929 1.00 0.00 C ATOM 0 HA PRO A 113 75.851 -5.253 -1.275 1.00 0.00 H new ATOM 0 HB2 PRO A 113 73.698 -4.347 0.207 1.00 0.00 H new ATOM 0 HB3 PRO A 113 75.013 -3.281 -0.244 1.00 0.00 H new ATOM 0 HG2 PRO A 113 72.298 -3.573 -1.487 1.00 0.00 H new ATOM 0 HG3 PRO A 113 73.239 -2.119 -1.216 1.00 0.00 H new ATOM 0 HD2 PRO A 113 73.059 -3.308 -3.669 1.00 0.00 H new ATOM 0 HD3 PRO A 113 74.466 -2.387 -3.177 1.00 0.00 H new ATOM 1269 N THR A 114 74.589 -7.285 -0.661 1.00 0.00 N ATOM 1270 CA THR A 114 73.894 -8.593 -0.452 1.00 0.00 C ATOM 1271 C THR A 114 74.076 -9.064 0.994 1.00 0.00 C ATOM 1272 O THR A 114 75.164 -8.994 1.539 1.00 0.00 O ATOM 1273 CB THR A 114 74.569 -9.563 -1.423 1.00 0.00 C ATOM 1274 OG1 THR A 114 75.977 -9.513 -1.238 1.00 0.00 O ATOM 1275 CG2 THR A 114 74.227 -9.170 -2.862 1.00 0.00 C ATOM 0 H THR A 114 75.501 -7.209 -0.210 1.00 0.00 H new ATOM 0 HA THR A 114 72.821 -8.523 -0.630 1.00 0.00 H new ATOM 0 HB THR A 114 74.213 -10.575 -1.231 1.00 0.00 H new ATOM 0 HG1 THR A 114 76.177 -9.330 -0.296 1.00 0.00 H new ATOM 0 HG21 THR A 114 74.709 -9.862 -3.553 1.00 0.00 H new ATOM 0 HG22 THR A 114 73.147 -9.210 -3.003 1.00 0.00 H new ATOM 0 HG23 THR A 114 74.581 -8.158 -3.057 1.00 0.00 H new ATOM 1283 N LEU A 115 73.015 -9.540 1.609 1.00 0.00 N ATOM 1284 CA LEU A 115 73.109 -10.052 3.017 1.00 0.00 C ATOM 1285 C LEU A 115 73.871 -11.389 3.043 1.00 0.00 C ATOM 1286 O LEU A 115 73.891 -12.083 2.043 1.00 0.00 O ATOM 1287 CB LEU A 115 71.665 -10.254 3.489 1.00 0.00 C ATOM 1288 CG LEU A 115 71.075 -8.909 3.917 1.00 0.00 C ATOM 1289 CD1 LEU A 115 69.548 -8.985 3.875 1.00 0.00 C ATOM 1290 CD2 LEU A 115 71.529 -8.585 5.342 1.00 0.00 C ATOM 0 H LEU A 115 72.085 -9.596 1.194 1.00 0.00 H new ATOM 0 HA LEU A 115 73.646 -9.357 3.663 1.00 0.00 H new ATOM 0 HB2 LEU A 115 71.066 -10.687 2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 115 71.638 -10.956 4.322 1.00 0.00 H new ATOM 0 HG LEU A 115 71.419 -8.129 3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 115 69.127 -8.027 4.180 1.00 0.00 H new ATOM 0 HD12 LEU A 115 69.223 -9.218 2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 115 69.204 -9.765 4.554 1.00 0.00 H new ATOM 0 HD21 LEU A 115 71.109 -7.627 5.649 1.00 0.00 H new ATOM 0 HD22 LEU A 115 71.184 -9.366 6.020 1.00 0.00 H new ATOM 0 HD23 LEU A 115 72.617 -8.531 5.374 1.00 0.00 H new