USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=13 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= -2.87 K(o=-1.9,f=-4.1!) USER MOD Set 1.2: A 52 THR OG1 : rot -87:sc= 0.939 USER MOD Set 2.1: A 39 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 51 ASN : amide:sc= -0.717 K(o=-0.72,f=-2.2) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=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 55 THR OG1 : rot 166:sc= 0.485 USER MOD Single : A 56 ASN : amide:sc= 0.161 K(o=0.16,f=-1.6!) USER MOD Single : A 58 HIS : no HD1:sc= -1.92 K(o=-1.9,f=-3.3!) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 THR OG1 : rot 37:sc= 0.224 USER MOD Single : A 72 THR OG1 : rot 39:sc= 0.377 USER MOD Single : A 75 SER OG : rot 122:sc= -0.585 USER MOD Single : A 78 MET CE :methyl -106:sc= -1.23 (180deg=-4.82!) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot -120:sc= -1.77 USER MOD Single : A 101 CYS SG : rot 24:sc= 0.111 USER MOD Single : A 104 THR OG1 : rot 180:sc= -0.894 USER MOD Single : A 105 ASN : amide:sc= -0.204 K(o=-0.2,f=-5.1!) USER MOD Single : A 108 ASN : amide:sc= -2.97 K(o=-3,f=-9.8!) USER MOD Single : A 109 GLN : amide:sc= 0.0814 X(o=0.081,f=0.063) 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 30:sc= 0.103 USER MOD ----------------------------------------------------------------- ATOM 84 N PRO A 34 86.353 18.484 -4.921 1.00 0.00 N ATOM 85 CA PRO A 34 85.495 17.429 -5.548 1.00 0.00 C ATOM 86 C PRO A 34 86.224 16.742 -6.713 1.00 0.00 C ATOM 87 O PRO A 34 86.704 17.398 -7.621 1.00 0.00 O ATOM 88 CB PRO A 34 84.290 18.223 -6.065 1.00 0.00 C ATOM 89 CG PRO A 34 84.287 19.454 -5.226 1.00 0.00 C ATOM 90 CD PRO A 34 85.731 19.816 -5.078 1.00 0.00 C ATOM 0 HA PRO A 34 85.227 16.633 -4.853 1.00 0.00 H new ATOM 0 HB2 PRO A 34 84.393 18.461 -7.124 1.00 0.00 H new ATOM 0 HB3 PRO A 34 83.363 17.661 -5.953 1.00 0.00 H new ATOM 0 HG2 PRO A 34 83.724 20.257 -5.703 1.00 0.00 H new ATOM 0 HG3 PRO A 34 83.823 19.272 -4.257 1.00 0.00 H new ATOM 0 HD2 PRO A 34 86.112 20.347 -5.950 1.00 0.00 H new ATOM 0 HD3 PRO A 34 85.907 20.456 -4.213 1.00 0.00 H new ATOM 98 N PHE A 35 86.310 15.432 -6.683 1.00 0.00 N ATOM 99 CA PHE A 35 86.674 14.656 -7.915 1.00 0.00 C ATOM 100 C PHE A 35 86.191 13.202 -7.791 1.00 0.00 C ATOM 101 O PHE A 35 86.945 12.263 -7.982 1.00 0.00 O ATOM 102 CB PHE A 35 88.206 14.735 -8.027 1.00 0.00 C ATOM 103 CG PHE A 35 88.952 14.245 -6.806 1.00 0.00 C ATOM 104 CD1 PHE A 35 89.230 15.149 -5.736 1.00 0.00 C ATOM 105 CD2 PHE A 35 89.381 12.883 -6.720 1.00 0.00 C ATOM 106 CE1 PHE A 35 89.936 14.695 -4.578 1.00 0.00 C ATOM 107 CE2 PHE A 35 90.088 12.428 -5.563 1.00 0.00 C ATOM 108 CZ PHE A 35 90.365 13.334 -4.491 1.00 0.00 C ATOM 0 H PHE A 35 86.143 14.863 -5.853 1.00 0.00 H new ATOM 0 HA PHE A 35 86.200 15.063 -8.808 1.00 0.00 H new ATOM 0 HB2 PHE A 35 88.525 14.151 -8.890 1.00 0.00 H new ATOM 0 HB3 PHE A 35 88.490 15.769 -8.220 1.00 0.00 H new ATOM 0 HD1 PHE A 35 88.907 16.177 -5.801 1.00 0.00 H new ATOM 0 HD2 PHE A 35 89.171 12.199 -7.529 1.00 0.00 H new ATOM 0 HE1 PHE A 35 90.145 15.380 -3.770 1.00 0.00 H new ATOM 0 HE2 PHE A 35 90.413 11.400 -5.499 1.00 0.00 H new ATOM 0 HZ PHE A 35 90.898 12.990 -3.617 1.00 0.00 H new ATOM 118 N LEU A 36 84.924 13.019 -7.480 1.00 0.00 N ATOM 119 CA LEU A 36 84.367 11.645 -7.284 1.00 0.00 C ATOM 120 C LEU A 36 82.847 11.661 -7.462 1.00 0.00 C ATOM 121 O LEU A 36 82.138 12.283 -6.692 1.00 0.00 O ATOM 122 CB LEU A 36 84.737 11.273 -5.848 1.00 0.00 C ATOM 123 CG LEU A 36 84.434 9.792 -5.607 1.00 0.00 C ATOM 124 CD1 LEU A 36 85.459 8.931 -6.348 1.00 0.00 C ATOM 125 CD2 LEU A 36 84.512 9.498 -4.107 1.00 0.00 C ATOM 0 H LEU A 36 84.250 13.774 -7.354 1.00 0.00 H new ATOM 0 HA LEU A 36 84.762 10.930 -8.006 1.00 0.00 H new ATOM 0 HB2 LEU A 36 85.794 11.472 -5.671 1.00 0.00 H new ATOM 0 HB3 LEU A 36 84.175 11.889 -5.146 1.00 0.00 H new ATOM 0 HG LEU A 36 83.434 9.561 -5.975 1.00 0.00 H new ATOM 0 HD11 LEU A 36 85.242 7.877 -6.175 1.00 0.00 H new ATOM 0 HD12 LEU A 36 85.407 9.142 -7.416 1.00 0.00 H new ATOM 0 HD13 LEU A 36 86.460 9.160 -5.981 1.00 0.00 H new ATOM 0 HD21 LEU A 36 84.297 8.444 -3.931 1.00 0.00 H new ATOM 0 HD22 LEU A 36 85.513 9.730 -3.742 1.00 0.00 H new ATOM 0 HD23 LEU A 36 83.782 10.111 -3.578 1.00 0.00 H new ATOM 137 N LYS A 37 82.354 10.982 -8.474 1.00 0.00 N ATOM 138 CA LYS A 37 80.879 10.930 -8.721 1.00 0.00 C ATOM 139 C LYS A 37 80.298 9.618 -8.185 1.00 0.00 C ATOM 140 O LYS A 37 80.844 8.556 -8.419 1.00 0.00 O ATOM 141 CB LYS A 37 80.735 10.992 -10.243 1.00 0.00 C ATOM 142 CG LYS A 37 79.277 11.274 -10.611 1.00 0.00 C ATOM 143 CD LYS A 37 79.129 11.278 -12.134 1.00 0.00 C ATOM 144 CE LYS A 37 77.775 11.883 -12.514 1.00 0.00 C ATOM 145 NZ LYS A 37 77.975 12.435 -13.883 1.00 0.00 N ATOM 0 H LYS A 37 82.918 10.458 -9.144 1.00 0.00 H new ATOM 0 HA LYS A 37 80.347 11.741 -8.223 1.00 0.00 H new ATOM 0 HB2 LYS A 37 81.380 11.772 -10.648 1.00 0.00 H new ATOM 0 HB3 LYS A 37 81.057 10.050 -10.687 1.00 0.00 H new ATOM 0 HG2 LYS A 37 78.627 10.516 -10.173 1.00 0.00 H new ATOM 0 HG3 LYS A 37 78.967 12.235 -10.202 1.00 0.00 H new ATOM 0 HD2 LYS A 37 79.936 11.853 -12.587 1.00 0.00 H new ATOM 0 HD3 LYS A 37 79.206 10.262 -12.520 1.00 0.00 H new ATOM 0 HE2 LYS A 37 76.988 11.129 -12.503 1.00 0.00 H new ATOM 0 HE3 LYS A 37 77.479 12.663 -11.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 77.090 12.868 -14.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 78.726 13.154 -13.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 78.249 11.668 -14.530 1.00 0.00 H new ATOM 159 N CYS A 38 79.197 9.694 -7.470 1.00 0.00 N ATOM 160 CA CYS A 38 78.581 8.464 -6.870 1.00 0.00 C ATOM 161 C CYS A 38 77.152 8.296 -7.394 1.00 0.00 C ATOM 162 O CYS A 38 76.430 9.267 -7.537 1.00 0.00 O ATOM 163 CB CYS A 38 78.542 8.693 -5.351 1.00 0.00 C ATOM 164 SG CYS A 38 80.205 8.978 -4.680 1.00 0.00 S ATOM 0 H CYS A 38 78.696 10.561 -7.276 1.00 0.00 H new ATOM 0 HA CYS A 38 79.151 7.571 -7.126 1.00 0.00 H new ATOM 0 HB2 CYS A 38 77.906 9.550 -5.127 1.00 0.00 H new ATOM 0 HB3 CYS A 38 78.095 7.827 -4.863 1.00 0.00 H new ATOM 169 N TYR A 39 76.749 7.077 -7.678 1.00 0.00 N ATOM 170 CA TYR A 39 75.337 6.823 -8.121 1.00 0.00 C ATOM 171 C TYR A 39 74.414 6.738 -6.902 1.00 0.00 C ATOM 172 O TYR A 39 74.796 6.214 -5.869 1.00 0.00 O ATOM 173 CB TYR A 39 75.371 5.484 -8.862 1.00 0.00 C ATOM 174 CG TYR A 39 74.046 5.100 -9.478 1.00 0.00 C ATOM 175 CD1 TYR A 39 73.730 5.512 -10.809 1.00 0.00 C ATOM 176 CD2 TYR A 39 73.107 4.330 -8.725 1.00 0.00 C ATOM 177 CE1 TYR A 39 72.474 5.153 -11.389 1.00 0.00 C ATOM 178 CE2 TYR A 39 71.850 3.972 -9.305 1.00 0.00 C ATOM 179 CZ TYR A 39 71.533 4.383 -10.637 1.00 0.00 C ATOM 180 OH TYR A 39 70.321 4.037 -11.196 1.00 0.00 O ATOM 0 H TYR A 39 77.338 6.246 -7.622 1.00 0.00 H new ATOM 0 HA TYR A 39 74.959 7.622 -8.758 1.00 0.00 H new ATOM 0 HB2 TYR A 39 76.127 5.531 -9.646 1.00 0.00 H new ATOM 0 HB3 TYR A 39 75.680 4.702 -8.168 1.00 0.00 H new ATOM 0 HD1 TYR A 39 74.440 6.095 -11.377 1.00 0.00 H new ATOM 0 HD2 TYR A 39 73.346 4.019 -7.719 1.00 0.00 H new ATOM 0 HE1 TYR A 39 72.236 5.463 -12.396 1.00 0.00 H new ATOM 0 HE2 TYR A 39 71.139 3.391 -8.736 1.00 0.00 H new ATOM 0 HH TYR A 39 69.801 3.513 -10.551 1.00 0.00 H new ATOM 190 N CYS A 40 73.208 7.249 -7.020 1.00 0.00 N ATOM 191 CA CYS A 40 72.256 7.252 -5.860 1.00 0.00 C ATOM 192 C CYS A 40 71.029 6.381 -6.167 1.00 0.00 C ATOM 193 O CYS A 40 70.488 6.431 -7.258 1.00 0.00 O ATOM 194 CB CYS A 40 71.862 8.728 -5.634 1.00 0.00 C ATOM 195 SG CYS A 40 71.050 9.447 -7.094 1.00 0.00 S ATOM 0 H CYS A 40 72.841 7.666 -7.875 1.00 0.00 H new ATOM 0 HA CYS A 40 72.711 6.832 -4.963 1.00 0.00 H new ATOM 0 HB2 CYS A 40 71.193 8.798 -4.776 1.00 0.00 H new ATOM 0 HB3 CYS A 40 72.752 9.308 -5.392 1.00 0.00 H new ATOM 200 N SER A 41 70.600 5.590 -5.208 1.00 0.00 N ATOM 201 CA SER A 41 69.389 4.735 -5.400 1.00 0.00 C ATOM 202 C SER A 41 68.351 5.043 -4.316 1.00 0.00 C ATOM 203 O SER A 41 68.683 5.149 -3.150 1.00 0.00 O ATOM 204 CB SER A 41 69.893 3.298 -5.264 1.00 0.00 C ATOM 205 OG SER A 41 68.832 2.398 -5.553 1.00 0.00 O ATOM 0 H SER A 41 71.044 5.502 -4.294 1.00 0.00 H new ATOM 0 HA SER A 41 68.908 4.909 -6.363 1.00 0.00 H new ATOM 0 HB2 SER A 41 70.726 3.127 -5.946 1.00 0.00 H new ATOM 0 HB3 SER A 41 70.266 3.126 -4.255 1.00 0.00 H new ATOM 0 HG SER A 41 69.153 1.476 -5.468 1.00 0.00 H new ATOM 211 N GLY A 42 67.102 5.186 -4.704 1.00 0.00 N ATOM 212 CA GLY A 42 66.018 5.466 -3.713 1.00 0.00 C ATOM 213 C GLY A 42 66.065 6.939 -3.300 1.00 0.00 C ATOM 214 O GLY A 42 65.155 7.696 -3.595 1.00 0.00 O ATOM 0 H GLY A 42 66.789 5.120 -5.673 1.00 0.00 H new ATOM 0 HA2 GLY A 42 65.046 5.231 -4.146 1.00 0.00 H new ATOM 0 HA3 GLY A 42 66.139 4.829 -2.837 1.00 0.00 H new ATOM 218 N HIS A 43 67.117 7.342 -2.623 1.00 0.00 N ATOM 219 CA HIS A 43 67.216 8.746 -2.118 1.00 0.00 C ATOM 220 C HIS A 43 68.314 9.510 -2.865 1.00 0.00 C ATOM 221 O HIS A 43 69.475 9.145 -2.812 1.00 0.00 O ATOM 222 CB HIS A 43 67.575 8.609 -0.638 1.00 0.00 C ATOM 223 CG HIS A 43 67.591 9.918 0.102 1.00 0.00 C ATOM 224 ND1 HIS A 43 66.444 10.675 0.288 1.00 0.00 N ATOM 225 CD2 HIS A 43 68.605 10.620 0.706 1.00 0.00 C ATOM 226 CE1 HIS A 43 66.792 11.776 0.978 1.00 0.00 C ATOM 227 NE2 HIS A 43 68.098 11.793 1.258 1.00 0.00 N ATOM 0 H HIS A 43 67.917 6.750 -2.398 1.00 0.00 H new ATOM 0 HA HIS A 43 66.290 9.301 -2.267 1.00 0.00 H new ATOM 0 HB2 HIS A 43 66.860 7.940 -0.160 1.00 0.00 H new ATOM 0 HB3 HIS A 43 68.556 8.141 -0.553 1.00 0.00 H new ATOM 0 HD2 HIS A 43 69.639 10.309 0.747 1.00 0.00 H new ATOM 0 HE1 HIS A 43 66.100 12.552 1.270 1.00 0.00 H new ATOM 0 HE2 HIS A 43 68.613 12.511 1.767 1.00 0.00 H new ATOM 235 N CYS A 44 67.944 10.565 -3.558 1.00 0.00 N ATOM 236 CA CYS A 44 68.951 11.444 -4.228 1.00 0.00 C ATOM 237 C CYS A 44 68.554 12.920 -4.026 1.00 0.00 C ATOM 238 O CYS A 44 67.390 13.244 -4.177 1.00 0.00 O ATOM 239 CB CYS A 44 68.883 11.056 -5.712 1.00 0.00 C ATOM 240 SG CYS A 44 70.497 11.299 -6.499 1.00 0.00 S ATOM 0 H CYS A 44 66.975 10.855 -3.687 1.00 0.00 H new ATOM 0 HA CYS A 44 69.958 11.323 -3.828 1.00 0.00 H new ATOM 0 HB2 CYS A 44 68.576 10.015 -5.809 1.00 0.00 H new ATOM 0 HB3 CYS A 44 68.129 11.659 -6.219 1.00 0.00 H new ATOM 245 N PRO A 45 69.513 13.780 -3.695 1.00 0.00 N ATOM 246 CA PRO A 45 69.168 15.175 -3.279 1.00 0.00 C ATOM 247 C PRO A 45 68.458 15.931 -4.413 1.00 0.00 C ATOM 248 O PRO A 45 68.644 15.630 -5.578 1.00 0.00 O ATOM 249 CB PRO A 45 70.523 15.816 -2.955 1.00 0.00 C ATOM 250 CG PRO A 45 71.544 14.953 -3.619 1.00 0.00 C ATOM 251 CD PRO A 45 70.973 13.565 -3.676 1.00 0.00 C ATOM 0 HA PRO A 45 68.482 15.199 -2.432 1.00 0.00 H new ATOM 0 HB2 PRO A 45 70.572 16.839 -3.328 1.00 0.00 H new ATOM 0 HB3 PRO A 45 70.688 15.861 -1.879 1.00 0.00 H new ATOM 0 HG2 PRO A 45 71.767 15.320 -4.621 1.00 0.00 H new ATOM 0 HG3 PRO A 45 72.480 14.963 -3.060 1.00 0.00 H new ATOM 0 HD2 PRO A 45 71.309 13.031 -4.565 1.00 0.00 H new ATOM 0 HD3 PRO A 45 71.278 12.972 -2.814 1.00 0.00 H new ATOM 259 N ASP A 46 67.652 16.912 -4.066 1.00 0.00 N ATOM 260 CA ASP A 46 66.800 17.618 -5.091 1.00 0.00 C ATOM 261 C ASP A 46 67.661 18.281 -6.176 1.00 0.00 C ATOM 262 O ASP A 46 67.218 18.446 -7.299 1.00 0.00 O ATOM 263 CB ASP A 46 65.901 18.657 -4.418 1.00 0.00 C ATOM 264 CG ASP A 46 64.814 18.026 -3.570 1.00 0.00 C ATOM 265 OD1 ASP A 46 64.780 16.781 -3.479 1.00 0.00 O ATOM 266 OD2 ASP A 46 63.997 18.777 -2.997 1.00 0.00 O ATOM 0 H ASP A 46 67.545 17.258 -3.112 1.00 0.00 H new ATOM 0 HA ASP A 46 66.172 16.868 -5.573 1.00 0.00 H new ATOM 0 HB2 ASP A 46 66.511 19.310 -3.793 1.00 0.00 H new ATOM 0 HB3 ASP A 46 65.442 19.285 -5.182 1.00 0.00 H new ATOM 271 N ASP A 47 68.878 18.654 -5.846 1.00 0.00 N ATOM 272 CA ASP A 47 69.763 19.352 -6.838 1.00 0.00 C ATOM 273 C ASP A 47 70.646 18.356 -7.615 1.00 0.00 C ATOM 274 O ASP A 47 71.595 18.760 -8.265 1.00 0.00 O ATOM 275 CB ASP A 47 70.618 20.332 -6.012 1.00 0.00 C ATOM 276 CG ASP A 47 71.489 19.589 -4.986 1.00 0.00 C ATOM 277 OD1 ASP A 47 70.924 18.967 -4.101 1.00 0.00 O ATOM 278 OD2 ASP A 47 72.700 19.655 -5.108 1.00 0.00 O ATOM 0 H ASP A 47 69.298 18.504 -4.929 1.00 0.00 H new ATOM 0 HA ASP A 47 69.175 19.871 -7.595 1.00 0.00 H new ATOM 0 HB2 ASP A 47 71.255 20.913 -6.679 1.00 0.00 H new ATOM 0 HB3 ASP A 47 69.968 21.039 -5.496 1.00 0.00 H new ATOM 283 N ALA A 48 70.343 17.074 -7.555 1.00 0.00 N ATOM 284 CA ALA A 48 71.241 16.047 -8.179 1.00 0.00 C ATOM 285 C ALA A 48 71.031 16.013 -9.695 1.00 0.00 C ATOM 286 O ALA A 48 70.031 16.495 -10.197 1.00 0.00 O ATOM 287 CB ALA A 48 70.842 14.707 -7.551 1.00 0.00 C ATOM 0 H ALA A 48 69.511 16.698 -7.100 1.00 0.00 H new ATOM 0 HA ALA A 48 72.293 16.271 -8.005 1.00 0.00 H new ATOM 0 HB1 ALA A 48 71.462 13.912 -7.965 1.00 0.00 H new ATOM 0 HB2 ALA A 48 70.985 14.754 -6.472 1.00 0.00 H new ATOM 0 HB3 ALA A 48 69.794 14.501 -7.769 1.00 0.00 H new ATOM 293 N ILE A 49 71.972 15.446 -10.418 1.00 0.00 N ATOM 294 CA ILE A 49 71.898 15.444 -11.917 1.00 0.00 C ATOM 295 C ILE A 49 71.974 13.996 -12.418 1.00 0.00 C ATOM 296 O ILE A 49 72.773 13.222 -11.935 1.00 0.00 O ATOM 297 CB ILE A 49 73.109 16.270 -12.405 1.00 0.00 C ATOM 298 CG1 ILE A 49 73.058 17.691 -11.823 1.00 0.00 C ATOM 299 CG2 ILE A 49 73.092 16.374 -13.936 1.00 0.00 C ATOM 300 CD1 ILE A 49 74.411 18.378 -12.028 1.00 0.00 C ATOM 0 H ILE A 49 72.793 14.982 -10.031 1.00 0.00 H new ATOM 0 HA ILE A 49 70.969 15.873 -12.292 1.00 0.00 H new ATOM 0 HB ILE A 49 74.017 15.768 -12.073 1.00 0.00 H new ATOM 0 HG12 ILE A 49 72.269 18.266 -12.309 1.00 0.00 H new ATOM 0 HG13 ILE A 49 72.816 17.652 -10.761 1.00 0.00 H new ATOM 0 HG21 ILE A 49 73.949 16.958 -14.271 1.00 0.00 H new ATOM 0 HG22 ILE A 49 73.142 15.375 -14.369 1.00 0.00 H new ATOM 0 HG23 ILE A 49 72.172 16.863 -14.257 1.00 0.00 H new ATOM 0 HD11 ILE A 49 74.374 19.386 -11.615 1.00 0.00 H new ATOM 0 HD12 ILE A 49 75.189 17.807 -11.522 1.00 0.00 H new ATOM 0 HD13 ILE A 49 74.635 18.431 -13.094 1.00 0.00 H new ATOM 312 N ASN A 50 71.134 13.643 -13.375 1.00 0.00 N ATOM 313 CA ASN A 50 71.031 12.230 -13.911 1.00 0.00 C ATOM 314 C ASN A 50 71.192 11.150 -12.818 1.00 0.00 C ATOM 315 O ASN A 50 71.871 10.157 -13.006 1.00 0.00 O ATOM 316 CB ASN A 50 72.107 12.110 -15.007 1.00 0.00 C ATOM 317 CG ASN A 50 73.517 12.262 -14.428 1.00 0.00 C ATOM 318 OD1 ASN A 50 73.982 11.410 -13.698 1.00 0.00 O ATOM 319 ND2 ASN A 50 74.225 13.315 -14.735 1.00 0.00 N ATOM 0 H ASN A 50 70.493 14.298 -13.823 1.00 0.00 H new ATOM 0 HA ASN A 50 70.033 12.051 -14.312 1.00 0.00 H new ATOM 0 HB2 ASN A 50 72.018 11.143 -15.502 1.00 0.00 H new ATOM 0 HB3 ASN A 50 71.940 12.873 -15.767 1.00 0.00 H new ATOM 0 HD21 ASN A 50 75.168 13.422 -14.362 1.00 0.00 H new ATOM 0 HD22 ASN A 50 73.835 14.031 -15.348 1.00 0.00 H new ATOM 326 N ASN A 51 70.558 11.352 -11.676 1.00 0.00 N ATOM 327 CA ASN A 51 70.638 10.382 -10.526 1.00 0.00 C ATOM 328 C ASN A 51 72.097 10.133 -10.101 1.00 0.00 C ATOM 329 O ASN A 51 72.494 9.007 -9.846 1.00 0.00 O ATOM 330 CB ASN A 51 69.973 9.085 -11.016 1.00 0.00 C ATOM 331 CG ASN A 51 69.438 8.298 -9.819 1.00 0.00 C ATOM 332 OD1 ASN A 51 68.779 8.850 -8.960 1.00 0.00 O ATOM 333 ND2 ASN A 51 69.693 7.022 -9.725 1.00 0.00 N ATOM 0 H ASN A 51 69.975 12.169 -11.491 1.00 0.00 H new ATOM 0 HA ASN A 51 70.133 10.777 -9.645 1.00 0.00 H new ATOM 0 HB2 ASN A 51 69.160 9.319 -11.703 1.00 0.00 H new ATOM 0 HB3 ASN A 51 70.693 8.481 -11.568 1.00 0.00 H new ATOM 0 HD21 ASN A 51 69.339 6.488 -8.931 1.00 0.00 H new ATOM 0 HD22 ASN A 51 70.246 6.558 -10.446 1.00 0.00 H new ATOM 340 N THR A 52 72.890 11.181 -10.027 1.00 0.00 N ATOM 341 CA THR A 52 74.266 11.063 -9.442 1.00 0.00 C ATOM 342 C THR A 52 74.593 12.297 -8.596 1.00 0.00 C ATOM 343 O THR A 52 73.935 13.319 -8.705 1.00 0.00 O ATOM 344 CB THR A 52 75.216 10.975 -10.639 1.00 0.00 C ATOM 345 OG1 THR A 52 75.018 12.101 -11.482 1.00 0.00 O ATOM 346 CG2 THR A 52 74.949 9.687 -11.424 1.00 0.00 C ATOM 0 H THR A 52 72.640 12.116 -10.349 1.00 0.00 H new ATOM 0 HA THR A 52 74.354 10.194 -8.791 1.00 0.00 H new ATOM 0 HB THR A 52 76.246 10.965 -10.282 1.00 0.00 H new ATOM 0 HG1 THR A 52 74.296 11.912 -12.117 1.00 0.00 H new ATOM 0 HG21 THR A 52 75.629 9.632 -12.274 1.00 0.00 H new ATOM 0 HG22 THR A 52 75.108 8.826 -10.775 1.00 0.00 H new ATOM 0 HG23 THR A 52 73.919 9.686 -11.782 1.00 0.00 H new ATOM 354 N CYS A 53 75.611 12.202 -7.766 1.00 0.00 N ATOM 355 CA CYS A 53 76.012 13.358 -6.902 1.00 0.00 C ATOM 356 C CYS A 53 77.541 13.484 -6.846 1.00 0.00 C ATOM 357 O CYS A 53 78.258 12.572 -7.213 1.00 0.00 O ATOM 358 CB CYS A 53 75.415 13.080 -5.508 1.00 0.00 C ATOM 359 SG CYS A 53 76.028 11.517 -4.807 1.00 0.00 S ATOM 0 H CYS A 53 76.183 11.365 -7.652 1.00 0.00 H new ATOM 0 HA CYS A 53 75.641 14.304 -7.297 1.00 0.00 H new ATOM 0 HB2 CYS A 53 75.664 13.901 -4.836 1.00 0.00 H new ATOM 0 HB3 CYS A 53 74.328 13.044 -5.579 1.00 0.00 H new ATOM 364 N ILE A 54 78.026 14.614 -6.385 1.00 0.00 N ATOM 365 CA ILE A 54 79.503 14.881 -6.370 1.00 0.00 C ATOM 366 C ILE A 54 79.988 14.936 -4.914 1.00 0.00 C ATOM 367 O ILE A 54 79.379 15.587 -4.082 1.00 0.00 O ATOM 368 CB ILE A 54 79.672 16.246 -7.071 1.00 0.00 C ATOM 369 CG1 ILE A 54 79.149 16.170 -8.515 1.00 0.00 C ATOM 370 CG2 ILE A 54 81.153 16.649 -7.117 1.00 0.00 C ATOM 371 CD1 ILE A 54 78.983 17.584 -9.075 1.00 0.00 C ATOM 0 H ILE A 54 77.454 15.373 -6.014 1.00 0.00 H new ATOM 0 HA ILE A 54 80.084 14.109 -6.874 1.00 0.00 H new ATOM 0 HB ILE A 54 79.105 16.985 -6.504 1.00 0.00 H new ATOM 0 HG12 ILE A 54 79.843 15.602 -9.134 1.00 0.00 H new ATOM 0 HG13 ILE A 54 78.195 15.644 -8.540 1.00 0.00 H new ATOM 0 HG21 ILE A 54 81.252 17.614 -7.615 1.00 0.00 H new ATOM 0 HG22 ILE A 54 81.542 16.723 -6.101 1.00 0.00 H new ATOM 0 HG23 ILE A 54 81.718 15.897 -7.668 1.00 0.00 H new ATOM 0 HD11 ILE A 54 78.612 17.529 -10.099 1.00 0.00 H new ATOM 0 HD12 ILE A 54 78.272 18.137 -8.461 1.00 0.00 H new ATOM 0 HD13 ILE A 54 79.946 18.095 -9.065 1.00 0.00 H new ATOM 383 N THR A 55 81.074 14.258 -4.611 1.00 0.00 N ATOM 384 CA THR A 55 81.598 14.238 -3.205 1.00 0.00 C ATOM 385 C THR A 55 83.131 14.307 -3.184 1.00 0.00 C ATOM 386 O THR A 55 83.790 13.889 -4.120 1.00 0.00 O ATOM 387 CB THR A 55 81.093 12.917 -2.594 1.00 0.00 C ATOM 388 OG1 THR A 55 81.551 12.821 -1.254 1.00 0.00 O ATOM 389 CG2 THR A 55 81.597 11.701 -3.389 1.00 0.00 C ATOM 0 H THR A 55 81.621 13.716 -5.280 1.00 0.00 H new ATOM 0 HA THR A 55 81.251 15.101 -2.637 1.00 0.00 H new ATOM 0 HB THR A 55 80.004 12.918 -2.628 1.00 0.00 H new ATOM 0 HG1 THR A 55 81.064 12.107 -0.792 1.00 0.00 H new ATOM 0 HG21 THR A 55 81.222 10.786 -2.931 1.00 0.00 H new ATOM 0 HG22 THR A 55 81.240 11.765 -4.417 1.00 0.00 H new ATOM 0 HG23 THR A 55 82.687 11.689 -3.384 1.00 0.00 H new ATOM 397 N ASN A 56 83.690 14.838 -2.121 1.00 0.00 N ATOM 398 CA ASN A 56 85.163 14.705 -1.874 1.00 0.00 C ATOM 399 C ASN A 56 85.432 13.748 -0.702 1.00 0.00 C ATOM 400 O ASN A 56 86.414 13.894 0.006 1.00 0.00 O ATOM 401 CB ASN A 56 85.674 16.125 -1.558 1.00 0.00 C ATOM 402 CG ASN A 56 84.945 16.723 -0.342 1.00 0.00 C ATOM 403 OD1 ASN A 56 83.804 17.127 -0.444 1.00 0.00 O ATOM 404 ND2 ASN A 56 85.563 16.792 0.804 1.00 0.00 N ATOM 0 H ASN A 56 83.184 15.363 -1.408 1.00 0.00 H new ATOM 0 HA ASN A 56 85.676 14.288 -2.740 1.00 0.00 H new ATOM 0 HB2 ASN A 56 86.746 16.093 -1.363 1.00 0.00 H new ATOM 0 HB3 ASN A 56 85.527 16.768 -2.426 1.00 0.00 H new ATOM 0 HD21 ASN A 56 85.088 17.186 1.617 1.00 0.00 H new ATOM 0 HD22 ASN A 56 86.521 16.452 0.888 1.00 0.00 H new ATOM 411 N GLY A 57 84.565 12.778 -0.499 1.00 0.00 N ATOM 412 CA GLY A 57 84.785 11.754 0.569 1.00 0.00 C ATOM 413 C GLY A 57 84.795 10.360 -0.064 1.00 0.00 C ATOM 414 O GLY A 57 85.817 9.902 -0.544 1.00 0.00 O ATOM 0 H GLY A 57 83.707 12.655 -1.036 1.00 0.00 H new ATOM 0 HA2 GLY A 57 85.729 11.941 1.080 1.00 0.00 H new ATOM 0 HA3 GLY A 57 83.998 11.820 1.320 1.00 0.00 H new ATOM 418 N HIS A 58 83.663 9.691 -0.065 1.00 0.00 N ATOM 419 CA HIS A 58 83.557 8.353 -0.733 1.00 0.00 C ATOM 420 C HIS A 58 82.145 8.174 -1.292 1.00 0.00 C ATOM 421 O HIS A 58 81.269 8.981 -1.042 1.00 0.00 O ATOM 422 CB HIS A 58 83.821 7.299 0.355 1.00 0.00 C ATOM 423 CG HIS A 58 85.078 7.518 1.161 1.00 0.00 C ATOM 424 ND1 HIS A 58 85.167 8.493 2.140 1.00 0.00 N ATOM 425 CD2 HIS A 58 86.299 6.889 1.147 1.00 0.00 C ATOM 426 CE1 HIS A 58 86.402 8.424 2.671 1.00 0.00 C ATOM 427 NE2 HIS A 58 87.133 7.463 2.101 1.00 0.00 N ATOM 0 H HIS A 58 82.802 10.019 0.372 1.00 0.00 H new ATOM 0 HA HIS A 58 84.267 8.259 -1.554 1.00 0.00 H new ATOM 0 HB2 HIS A 58 82.970 7.279 1.035 1.00 0.00 H new ATOM 0 HB3 HIS A 58 83.875 6.318 -0.116 1.00 0.00 H new ATOM 0 HD2 HIS A 58 86.570 6.073 0.494 1.00 0.00 H new ATOM 0 HE1 HIS A 58 86.758 9.068 3.462 1.00 0.00 H new ATOM 0 HE2 HIS A 58 88.096 7.205 2.318 1.00 0.00 H new ATOM 435 N CYS A 59 81.930 7.125 -2.049 1.00 0.00 N ATOM 436 CA CYS A 59 80.534 6.700 -2.383 1.00 0.00 C ATOM 437 C CYS A 59 80.095 5.646 -1.368 1.00 0.00 C ATOM 438 O CYS A 59 80.879 4.783 -1.008 1.00 0.00 O ATOM 439 CB CYS A 59 80.586 6.081 -3.789 1.00 0.00 C ATOM 440 SG CYS A 59 81.207 7.263 -5.021 1.00 0.00 S ATOM 0 H CYS A 59 82.664 6.543 -2.451 1.00 0.00 H new ATOM 0 HA CYS A 59 79.833 7.535 -2.355 1.00 0.00 H new ATOM 0 HB2 CYS A 59 81.227 5.199 -3.775 1.00 0.00 H new ATOM 0 HB3 CYS A 59 79.589 5.746 -4.076 1.00 0.00 H new ATOM 445 N PHE A 60 78.865 5.706 -0.905 1.00 0.00 N ATOM 446 CA PHE A 60 78.399 4.730 0.132 1.00 0.00 C ATOM 447 C PHE A 60 77.068 4.088 -0.286 1.00 0.00 C ATOM 448 O PHE A 60 76.284 4.684 -1.005 1.00 0.00 O ATOM 449 CB PHE A 60 78.279 5.538 1.444 1.00 0.00 C ATOM 450 CG PHE A 60 77.041 6.408 1.578 1.00 0.00 C ATOM 451 CD1 PHE A 60 75.856 5.869 2.167 1.00 0.00 C ATOM 452 CD2 PHE A 60 77.058 7.763 1.122 1.00 0.00 C ATOM 453 CE1 PHE A 60 74.688 6.681 2.300 1.00 0.00 C ATOM 454 CE2 PHE A 60 75.889 8.575 1.255 1.00 0.00 C ATOM 455 CZ PHE A 60 74.705 8.035 1.843 1.00 0.00 C ATOM 0 H PHE A 60 78.167 6.388 -1.201 1.00 0.00 H new ATOM 0 HA PHE A 60 79.094 3.900 0.259 1.00 0.00 H new ATOM 0 HB2 PHE A 60 78.301 4.840 2.281 1.00 0.00 H new ATOM 0 HB3 PHE A 60 79.159 6.175 1.537 1.00 0.00 H new ATOM 0 HD1 PHE A 60 75.843 4.846 2.512 1.00 0.00 H new ATOM 0 HD2 PHE A 60 77.953 8.173 0.678 1.00 0.00 H new ATOM 0 HE1 PHE A 60 73.793 6.272 2.745 1.00 0.00 H new ATOM 0 HE2 PHE A 60 75.901 9.598 0.910 1.00 0.00 H new ATOM 0 HZ PHE A 60 73.823 8.650 1.942 1.00 0.00 H new ATOM 465 N ALA A 61 76.824 2.883 0.175 1.00 0.00 N ATOM 466 CA ALA A 61 75.533 2.191 -0.109 1.00 0.00 C ATOM 467 C ALA A 61 75.205 1.236 1.039 1.00 0.00 C ATOM 468 O ALA A 61 76.095 0.647 1.628 1.00 0.00 O ATOM 469 CB ALA A 61 75.768 1.416 -1.407 1.00 0.00 C ATOM 0 H ALA A 61 77.477 2.345 0.744 1.00 0.00 H new ATOM 0 HA ALA A 61 74.697 2.884 -0.205 1.00 0.00 H new ATOM 0 HB1 ALA A 61 74.859 0.880 -1.680 1.00 0.00 H new ATOM 0 HB2 ALA A 61 76.032 2.112 -2.203 1.00 0.00 H new ATOM 0 HB3 ALA A 61 76.580 0.703 -1.263 1.00 0.00 H new ATOM 475 N ILE A 62 73.941 1.084 1.353 1.00 0.00 N ATOM 476 CA ILE A 62 73.542 0.303 2.564 1.00 0.00 C ATOM 477 C ILE A 62 72.271 -0.516 2.278 1.00 0.00 C ATOM 478 O ILE A 62 71.431 -0.117 1.489 1.00 0.00 O ATOM 479 CB ILE A 62 73.322 1.360 3.669 1.00 0.00 C ATOM 480 CG1 ILE A 62 72.983 0.664 4.993 1.00 0.00 C ATOM 481 CG2 ILE A 62 72.184 2.324 3.296 1.00 0.00 C ATOM 482 CD1 ILE A 62 73.130 1.659 6.145 1.00 0.00 C ATOM 0 H ILE A 62 73.164 1.471 0.818 1.00 0.00 H new ATOM 0 HA ILE A 62 74.297 -0.423 2.866 1.00 0.00 H new ATOM 0 HB ILE A 62 74.242 1.934 3.775 1.00 0.00 H new ATOM 0 HG12 ILE A 62 71.965 0.276 4.962 1.00 0.00 H new ATOM 0 HG13 ILE A 62 73.645 -0.188 5.148 1.00 0.00 H new ATOM 0 HG21 ILE A 62 72.052 3.057 4.092 1.00 0.00 H new ATOM 0 HG22 ILE A 62 72.432 2.838 2.367 1.00 0.00 H new ATOM 0 HG23 ILE A 62 71.260 1.762 3.164 1.00 0.00 H new ATOM 0 HD11 ILE A 62 72.889 1.164 7.086 1.00 0.00 H new ATOM 0 HD12 ILE A 62 74.156 2.026 6.180 1.00 0.00 H new ATOM 0 HD13 ILE A 62 72.450 2.497 5.991 1.00 0.00 H new ATOM 494 N ILE A 63 72.142 -1.653 2.923 1.00 0.00 N ATOM 495 CA ILE A 63 70.938 -2.523 2.743 1.00 0.00 C ATOM 496 C ILE A 63 70.468 -3.038 4.113 1.00 0.00 C ATOM 497 O ILE A 63 71.275 -3.304 4.985 1.00 0.00 O ATOM 498 CB ILE A 63 71.395 -3.669 1.812 1.00 0.00 C ATOM 499 CG1 ILE A 63 70.222 -4.618 1.536 1.00 0.00 C ATOM 500 CG2 ILE A 63 72.546 -4.466 2.444 1.00 0.00 C ATOM 501 CD1 ILE A 63 70.563 -5.528 0.353 1.00 0.00 C ATOM 0 H ILE A 63 72.833 -2.019 3.577 1.00 0.00 H new ATOM 0 HA ILE A 63 70.090 -1.995 2.306 1.00 0.00 H new ATOM 0 HB ILE A 63 71.743 -3.226 0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 63 70.012 -5.219 2.421 1.00 0.00 H new ATOM 0 HG13 ILE A 63 69.321 -4.045 1.318 1.00 0.00 H new ATOM 0 HG21 ILE A 63 72.848 -5.266 1.768 1.00 0.00 H new ATOM 0 HG22 ILE A 63 73.392 -3.803 2.623 1.00 0.00 H new ATOM 0 HG23 ILE A 63 72.215 -4.895 3.390 1.00 0.00 H new ATOM 0 HD11 ILE A 63 69.728 -6.201 0.159 1.00 0.00 H new ATOM 0 HD12 ILE A 63 70.751 -4.920 -0.532 1.00 0.00 H new ATOM 0 HD13 ILE A 63 71.453 -6.112 0.588 1.00 0.00 H new ATOM 513 N GLU A 64 69.173 -3.184 4.289 1.00 0.00 N ATOM 514 CA GLU A 64 68.612 -3.474 5.646 1.00 0.00 C ATOM 515 C GLU A 64 67.336 -4.309 5.515 1.00 0.00 C ATOM 516 O GLU A 64 66.515 -4.059 4.650 1.00 0.00 O ATOM 517 CB GLU A 64 68.291 -2.109 6.260 1.00 0.00 C ATOM 518 CG GLU A 64 69.582 -1.325 6.504 1.00 0.00 C ATOM 519 CD GLU A 64 69.283 -0.111 7.383 1.00 0.00 C ATOM 520 OE1 GLU A 64 68.682 0.826 6.882 1.00 0.00 O ATOM 521 OE2 GLU A 64 69.657 -0.136 8.544 1.00 0.00 O ATOM 0 H GLU A 64 68.479 -3.114 3.545 1.00 0.00 H new ATOM 0 HA GLU A 64 69.311 -4.038 6.264 1.00 0.00 H new ATOM 0 HB2 GLU A 64 67.636 -1.547 5.594 1.00 0.00 H new ATOM 0 HB3 GLU A 64 67.754 -2.241 7.199 1.00 0.00 H new ATOM 0 HG2 GLU A 64 70.322 -1.963 6.987 1.00 0.00 H new ATOM 0 HG3 GLU A 64 70.010 -1.003 5.554 1.00 0.00 H new ATOM 528 N GLU A 65 67.174 -5.294 6.371 1.00 0.00 N ATOM 529 CA GLU A 65 65.964 -6.172 6.319 1.00 0.00 C ATOM 530 C GLU A 65 64.968 -5.758 7.407 1.00 0.00 C ATOM 531 O GLU A 65 65.261 -5.847 8.586 1.00 0.00 O ATOM 532 CB GLU A 65 66.510 -7.582 6.578 1.00 0.00 C ATOM 533 CG GLU A 65 65.393 -8.629 6.434 1.00 0.00 C ATOM 534 CD GLU A 65 64.696 -8.860 7.782 1.00 0.00 C ATOM 535 OE1 GLU A 65 65.359 -8.777 8.805 1.00 0.00 O ATOM 536 OE2 GLU A 65 63.507 -9.130 7.767 1.00 0.00 O ATOM 0 H GLU A 65 67.837 -5.527 7.110 1.00 0.00 H new ATOM 0 HA GLU A 65 65.430 -6.108 5.371 1.00 0.00 H new ATOM 0 HB2 GLU A 65 67.314 -7.801 5.876 1.00 0.00 H new ATOM 0 HB3 GLU A 65 66.938 -7.634 7.579 1.00 0.00 H new ATOM 0 HG2 GLU A 65 64.666 -8.294 5.694 1.00 0.00 H new ATOM 0 HG3 GLU A 65 65.811 -9.567 6.068 1.00 0.00 H new ATOM 543 N ASP A 66 63.797 -5.308 7.009 1.00 0.00 N ATOM 544 CA ASP A 66 62.790 -4.801 7.996 1.00 0.00 C ATOM 545 C ASP A 66 61.928 -5.953 8.528 1.00 0.00 C ATOM 546 O ASP A 66 62.046 -7.077 8.077 1.00 0.00 O ATOM 547 CB ASP A 66 61.944 -3.759 7.235 1.00 0.00 C ATOM 548 CG ASP A 66 61.168 -4.391 6.066 1.00 0.00 C ATOM 549 OD1 ASP A 66 61.652 -5.355 5.496 1.00 0.00 O ATOM 550 OD2 ASP A 66 60.096 -3.895 5.763 1.00 0.00 O ATOM 0 H ASP A 66 63.496 -5.271 6.035 1.00 0.00 H new ATOM 0 HA ASP A 66 63.265 -4.352 8.869 1.00 0.00 H new ATOM 0 HB2 ASP A 66 61.242 -3.288 7.924 1.00 0.00 H new ATOM 0 HB3 ASP A 66 62.594 -2.971 6.855 1.00 0.00 H new ATOM 555 N ASP A 67 61.061 -5.671 9.475 1.00 0.00 N ATOM 556 CA ASP A 67 60.283 -6.762 10.166 1.00 0.00 C ATOM 557 C ASP A 67 59.412 -7.563 9.180 1.00 0.00 C ATOM 558 O ASP A 67 58.975 -8.655 9.503 1.00 0.00 O ATOM 559 CB ASP A 67 59.395 -6.055 11.196 1.00 0.00 C ATOM 560 CG ASP A 67 60.270 -5.412 12.274 1.00 0.00 C ATOM 561 OD1 ASP A 67 61.192 -6.067 12.732 1.00 0.00 O ATOM 562 OD2 ASP A 67 60.006 -4.274 12.621 1.00 0.00 O ATOM 0 H ASP A 67 60.855 -4.727 9.803 1.00 0.00 H new ATOM 0 HA ASP A 67 60.962 -7.480 10.626 1.00 0.00 H new ATOM 0 HB2 ASP A 67 58.787 -5.295 10.706 1.00 0.00 H new ATOM 0 HB3 ASP A 67 58.708 -6.769 11.650 1.00 0.00 H new ATOM 567 N GLN A 68 59.160 -7.040 7.998 1.00 0.00 N ATOM 568 CA GLN A 68 58.351 -7.795 6.982 1.00 0.00 C ATOM 569 C GLN A 68 59.244 -8.635 6.050 1.00 0.00 C ATOM 570 O GLN A 68 58.741 -9.464 5.310 1.00 0.00 O ATOM 571 CB GLN A 68 57.608 -6.722 6.182 1.00 0.00 C ATOM 572 CG GLN A 68 56.525 -6.089 7.058 1.00 0.00 C ATOM 573 CD GLN A 68 55.737 -5.069 6.236 1.00 0.00 C ATOM 574 OE1 GLN A 68 54.870 -5.430 5.465 1.00 0.00 O ATOM 575 NE2 GLN A 68 56.002 -3.798 6.369 1.00 0.00 N ATOM 0 H GLN A 68 59.481 -6.121 7.694 1.00 0.00 H new ATOM 0 HA GLN A 68 57.674 -8.499 7.465 1.00 0.00 H new ATOM 0 HB2 GLN A 68 58.307 -5.958 5.841 1.00 0.00 H new ATOM 0 HB3 GLN A 68 57.159 -7.163 5.292 1.00 0.00 H new ATOM 0 HG2 GLN A 68 55.855 -6.859 7.440 1.00 0.00 H new ATOM 0 HG3 GLN A 68 56.979 -5.603 7.922 1.00 0.00 H new ATOM 0 HE21 GLN A 68 56.730 -3.494 7.016 1.00 0.00 H new ATOM 0 HE22 GLN A 68 55.482 -3.109 5.826 1.00 0.00 H new ATOM 584 N GLY A 69 60.547 -8.435 6.076 1.00 0.00 N ATOM 585 CA GLY A 69 61.473 -9.267 5.244 1.00 0.00 C ATOM 586 C GLY A 69 61.714 -8.624 3.869 1.00 0.00 C ATOM 587 O GLY A 69 62.103 -9.304 2.936 1.00 0.00 O ATOM 0 H GLY A 69 61.007 -7.724 6.644 1.00 0.00 H new ATOM 0 HA2 GLY A 69 62.424 -9.388 5.764 1.00 0.00 H new ATOM 0 HA3 GLY A 69 61.052 -10.264 5.113 1.00 0.00 H new ATOM 591 N GLU A 70 61.485 -7.333 3.735 1.00 0.00 N ATOM 592 CA GLU A 70 61.885 -6.610 2.486 1.00 0.00 C ATOM 593 C GLU A 70 63.242 -5.930 2.691 1.00 0.00 C ATOM 594 O GLU A 70 63.517 -5.405 3.757 1.00 0.00 O ATOM 595 CB GLU A 70 60.793 -5.561 2.260 1.00 0.00 C ATOM 596 CG GLU A 70 59.475 -6.259 1.912 1.00 0.00 C ATOM 597 CD GLU A 70 58.403 -5.210 1.619 1.00 0.00 C ATOM 598 OE1 GLU A 70 57.903 -4.621 2.563 1.00 0.00 O ATOM 599 OE2 GLU A 70 58.100 -5.010 0.455 1.00 0.00 O ATOM 0 H GLU A 70 61.036 -6.751 4.442 1.00 0.00 H new ATOM 0 HA GLU A 70 61.983 -7.282 1.633 1.00 0.00 H new ATOM 0 HB2 GLU A 70 60.668 -4.952 3.155 1.00 0.00 H new ATOM 0 HB3 GLU A 70 61.083 -4.887 1.454 1.00 0.00 H new ATOM 0 HG2 GLU A 70 59.612 -6.906 1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 70 59.159 -6.896 2.739 1.00 0.00 H new ATOM 606 N THR A 71 64.082 -5.945 1.681 1.00 0.00 N ATOM 607 CA THR A 71 65.402 -5.240 1.771 1.00 0.00 C ATOM 608 C THR A 71 65.293 -3.836 1.172 1.00 0.00 C ATOM 609 O THR A 71 64.862 -3.670 0.044 1.00 0.00 O ATOM 610 CB THR A 71 66.376 -6.094 0.954 1.00 0.00 C ATOM 611 OG1 THR A 71 65.775 -6.466 -0.279 1.00 0.00 O ATOM 612 CG2 THR A 71 66.744 -7.349 1.747 1.00 0.00 C ATOM 0 H THR A 71 63.908 -6.418 0.794 1.00 0.00 H new ATOM 0 HA THR A 71 65.733 -5.124 2.803 1.00 0.00 H new ATOM 0 HB THR A 71 67.277 -5.516 0.751 1.00 0.00 H new ATOM 0 HG1 THR A 71 65.233 -5.722 -0.616 1.00 0.00 H new ATOM 0 HG21 THR A 71 67.437 -7.957 1.165 1.00 0.00 H new ATOM 0 HG22 THR A 71 67.215 -7.061 2.687 1.00 0.00 H new ATOM 0 HG23 THR A 71 65.843 -7.925 1.955 1.00 0.00 H new ATOM 620 N THR A 72 65.685 -2.832 1.926 1.00 0.00 N ATOM 621 CA THR A 72 65.665 -1.429 1.408 1.00 0.00 C ATOM 622 C THR A 72 67.059 -1.024 0.919 1.00 0.00 C ATOM 623 O THR A 72 67.990 -0.928 1.700 1.00 0.00 O ATOM 624 CB THR A 72 65.245 -0.567 2.599 1.00 0.00 C ATOM 625 OG1 THR A 72 66.009 -0.928 3.743 1.00 0.00 O ATOM 626 CG2 THR A 72 63.759 -0.785 2.886 1.00 0.00 C ATOM 0 H THR A 72 66.020 -2.929 2.885 1.00 0.00 H new ATOM 0 HA THR A 72 64.985 -1.314 0.564 1.00 0.00 H new ATOM 0 HB THR A 72 65.420 0.483 2.366 1.00 0.00 H new ATOM 0 HG1 THR A 72 66.934 -1.108 3.475 1.00 0.00 H new ATOM 0 HG21 THR A 72 63.458 -0.171 3.735 1.00 0.00 H new ATOM 0 HG22 THR A 72 63.174 -0.504 2.010 1.00 0.00 H new ATOM 0 HG23 THR A 72 63.584 -1.835 3.118 1.00 0.00 H new ATOM 634 N LEU A 73 67.198 -0.790 -0.368 1.00 0.00 N ATOM 635 CA LEU A 73 68.522 -0.392 -0.941 1.00 0.00 C ATOM 636 C LEU A 73 68.600 1.130 -1.091 1.00 0.00 C ATOM 637 O LEU A 73 67.723 1.741 -1.678 1.00 0.00 O ATOM 638 CB LEU A 73 68.580 -1.064 -2.314 1.00 0.00 C ATOM 639 CG LEU A 73 68.656 -2.582 -2.142 1.00 0.00 C ATOM 640 CD1 LEU A 73 68.355 -3.262 -3.481 1.00 0.00 C ATOM 641 CD2 LEU A 73 70.060 -2.973 -1.677 1.00 0.00 C ATOM 0 H LEU A 73 66.442 -0.859 -1.049 1.00 0.00 H new ATOM 0 HA LEU A 73 69.352 -0.693 -0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 73 67.698 -0.798 -2.897 1.00 0.00 H new ATOM 0 HB3 LEU A 73 69.448 -0.707 -2.868 1.00 0.00 H new ATOM 0 HG LEU A 73 67.925 -2.901 -1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 73 68.409 -4.344 -3.360 1.00 0.00 H new ATOM 0 HD12 LEU A 73 67.355 -2.983 -3.814 1.00 0.00 H new ATOM 0 HD13 LEU A 73 69.087 -2.943 -4.224 1.00 0.00 H new ATOM 0 HD21 LEU A 73 70.115 -4.055 -1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 73 70.791 -2.655 -2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 73 70.276 -2.488 -0.725 1.00 0.00 H new ATOM 653 N ALA A 74 69.641 1.736 -0.565 1.00 0.00 N ATOM 654 CA ALA A 74 69.839 3.209 -0.738 1.00 0.00 C ATOM 655 C ALA A 74 71.328 3.540 -0.868 1.00 0.00 C ATOM 656 O ALA A 74 72.163 2.906 -0.249 1.00 0.00 O ATOM 657 CB ALA A 74 69.262 3.839 0.531 1.00 0.00 C ATOM 0 H ALA A 74 70.365 1.268 -0.020 1.00 0.00 H new ATOM 0 HA ALA A 74 69.354 3.583 -1.640 1.00 0.00 H new ATOM 0 HB1 ALA A 74 69.370 4.922 0.481 1.00 0.00 H new ATOM 0 HB2 ALA A 74 68.206 3.583 0.617 1.00 0.00 H new ATOM 0 HB3 ALA A 74 69.799 3.461 1.401 1.00 0.00 H new ATOM 663 N SER A 75 71.656 4.526 -1.672 1.00 0.00 N ATOM 664 CA SER A 75 73.076 4.977 -1.808 1.00 0.00 C ATOM 665 C SER A 75 73.123 6.498 -1.986 1.00 0.00 C ATOM 666 O SER A 75 72.109 7.122 -2.246 1.00 0.00 O ATOM 667 CB SER A 75 73.609 4.265 -3.051 1.00 0.00 C ATOM 668 OG SER A 75 72.900 4.719 -4.194 1.00 0.00 O ATOM 0 H SER A 75 70.990 5.043 -2.246 1.00 0.00 H new ATOM 0 HA SER A 75 73.674 4.740 -0.928 1.00 0.00 H new ATOM 0 HB2 SER A 75 74.675 4.463 -3.168 1.00 0.00 H new ATOM 0 HB3 SER A 75 73.495 3.186 -2.943 1.00 0.00 H new ATOM 0 HG SER A 75 73.531 5.098 -4.841 1.00 0.00 H new ATOM 674 N GLY A 76 74.290 7.089 -1.848 1.00 0.00 N ATOM 675 CA GLY A 76 74.419 8.572 -2.006 1.00 0.00 C ATOM 676 C GLY A 76 75.872 9.008 -1.784 1.00 0.00 C ATOM 677 O GLY A 76 76.775 8.190 -1.761 1.00 0.00 O ATOM 0 H GLY A 76 75.161 6.603 -1.632 1.00 0.00 H new ATOM 0 HA2 GLY A 76 74.092 8.868 -3.003 1.00 0.00 H new ATOM 0 HA3 GLY A 76 73.768 9.078 -1.294 1.00 0.00 H new ATOM 681 N CYS A 77 76.085 10.297 -1.616 1.00 0.00 N ATOM 682 CA CYS A 77 77.474 10.844 -1.488 1.00 0.00 C ATOM 683 C CYS A 77 77.837 11.031 -0.010 1.00 0.00 C ATOM 684 O CYS A 77 77.061 11.576 0.757 1.00 0.00 O ATOM 685 CB CYS A 77 77.428 12.204 -2.195 1.00 0.00 C ATOM 686 SG CYS A 77 77.803 12.009 -3.957 1.00 0.00 S ATOM 0 H CYS A 77 75.346 10.998 -1.562 1.00 0.00 H new ATOM 0 HA CYS A 77 78.220 10.177 -1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 77 76.442 12.652 -2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 77 78.146 12.884 -1.737 1.00 0.00 H new ATOM 691 N MET A 78 79.008 10.583 0.382 1.00 0.00 N ATOM 692 CA MET A 78 79.506 10.848 1.768 1.00 0.00 C ATOM 693 C MET A 78 80.591 11.928 1.741 1.00 0.00 C ATOM 694 O MET A 78 81.602 11.773 1.075 1.00 0.00 O ATOM 695 CB MET A 78 80.099 9.518 2.236 1.00 0.00 C ATOM 696 CG MET A 78 80.283 9.545 3.755 1.00 0.00 C ATOM 697 SD MET A 78 81.104 8.023 4.292 1.00 0.00 S ATOM 698 CE MET A 78 79.697 6.906 4.065 1.00 0.00 C ATOM 0 H MET A 78 79.643 10.042 -0.204 1.00 0.00 H new ATOM 0 HA MET A 78 78.715 11.202 2.429 1.00 0.00 H new ATOM 0 HB2 MET A 78 79.442 8.696 1.954 1.00 0.00 H new ATOM 0 HB3 MET A 78 81.057 9.343 1.746 1.00 0.00 H new ATOM 0 HG2 MET A 78 80.876 10.412 4.045 1.00 0.00 H new ATOM 0 HG3 MET A 78 79.315 9.642 4.247 1.00 0.00 H new ATOM 0 HE1 MET A 78 79.285 6.637 5.038 1.00 0.00 H new ATOM 0 HE2 MET A 78 78.930 7.403 3.471 1.00 0.00 H new ATOM 0 HE3 MET A 78 80.028 6.004 3.549 1.00 0.00 H new ATOM 708 N LYS A 79 80.385 13.013 2.454 1.00 0.00 N ATOM 709 CA LYS A 79 81.451 14.063 2.569 1.00 0.00 C ATOM 710 C LYS A 79 82.636 13.530 3.385 1.00 0.00 C ATOM 711 O LYS A 79 82.483 12.617 4.178 1.00 0.00 O ATOM 712 CB LYS A 79 80.799 15.279 3.257 1.00 0.00 C ATOM 713 CG LYS A 79 80.258 14.917 4.650 1.00 0.00 C ATOM 714 CD LYS A 79 80.123 16.195 5.485 1.00 0.00 C ATOM 715 CE LYS A 79 80.196 15.857 6.977 1.00 0.00 C ATOM 716 NZ LYS A 79 79.415 16.931 7.652 1.00 0.00 N ATOM 0 H LYS A 79 79.524 13.217 2.962 1.00 0.00 H new ATOM 0 HA LYS A 79 81.843 14.343 1.591 1.00 0.00 H new ATOM 0 HB2 LYS A 79 81.530 16.082 3.347 1.00 0.00 H new ATOM 0 HB3 LYS A 79 79.986 15.656 2.637 1.00 0.00 H new ATOM 0 HG2 LYS A 79 79.291 14.423 4.561 1.00 0.00 H new ATOM 0 HG3 LYS A 79 80.930 14.215 5.143 1.00 0.00 H new ATOM 0 HD2 LYS A 79 80.916 16.895 5.223 1.00 0.00 H new ATOM 0 HD3 LYS A 79 79.176 16.687 5.261 1.00 0.00 H new ATOM 0 HE2 LYS A 79 79.773 14.873 7.180 1.00 0.00 H new ATOM 0 HE3 LYS A 79 81.228 15.839 7.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 79.418 16.769 8.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 79.845 17.855 7.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 78.435 16.920 7.303 1.00 0.00 H new ATOM 994 N ARG A 97 71.968 -6.295 8.821 1.00 0.00 N ATOM 995 CA ARG A 97 72.120 -5.416 7.619 1.00 0.00 C ATOM 996 C ARG A 97 73.570 -5.424 7.118 1.00 0.00 C ATOM 997 O ARG A 97 74.470 -5.857 7.815 1.00 0.00 O ATOM 998 CB ARG A 97 71.685 -4.007 8.062 1.00 0.00 C ATOM 999 CG ARG A 97 72.548 -3.496 9.225 1.00 0.00 C ATOM 1000 CD ARG A 97 71.944 -2.199 9.774 1.00 0.00 C ATOM 1001 NE ARG A 97 72.842 -1.776 10.902 1.00 0.00 N ATOM 1002 CZ ARG A 97 72.896 -0.525 11.329 1.00 0.00 C ATOM 1003 NH1 ARG A 97 72.167 0.437 10.805 1.00 0.00 N ATOM 1004 NH2 ARG A 97 73.701 -0.234 12.315 1.00 0.00 N ATOM 0 HA ARG A 97 71.509 -5.767 6.787 1.00 0.00 H new ATOM 0 HB2 ARG A 97 71.762 -3.319 7.220 1.00 0.00 H new ATOM 0 HB3 ARG A 97 70.638 -4.026 8.364 1.00 0.00 H new ATOM 0 HG2 ARG A 97 72.599 -4.248 10.012 1.00 0.00 H new ATOM 0 HG3 ARG A 97 73.569 -3.320 8.885 1.00 0.00 H new ATOM 0 HD2 ARG A 97 71.898 -1.431 9.002 1.00 0.00 H new ATOM 0 HD3 ARG A 97 70.925 -2.360 10.125 1.00 0.00 H new ATOM 0 HE ARG A 97 73.430 -2.477 11.354 1.00 0.00 H new ATOM 0 HH11 ARG A 97 71.527 0.232 10.037 1.00 0.00 H new ATOM 0 HH12 ARG A 97 72.241 1.388 11.167 1.00 0.00 H new ATOM 0 HH21 ARG A 97 74.272 -0.965 12.740 1.00 0.00 H new ATOM 0 HH22 ARG A 97 73.759 0.724 12.660 1.00 0.00 H new ATOM 1018 N THR A 98 73.784 -4.946 5.912 1.00 0.00 N ATOM 1019 CA THR A 98 75.160 -4.912 5.326 1.00 0.00 C ATOM 1020 C THR A 98 75.422 -3.542 4.695 1.00 0.00 C ATOM 1021 O THR A 98 74.509 -2.896 4.216 1.00 0.00 O ATOM 1022 CB THR A 98 75.167 -6.007 4.257 1.00 0.00 C ATOM 1023 OG1 THR A 98 74.649 -7.209 4.811 1.00 0.00 O ATOM 1024 CG2 THR A 98 76.599 -6.241 3.776 1.00 0.00 C ATOM 0 H THR A 98 73.054 -4.575 5.304 1.00 0.00 H new ATOM 0 HA THR A 98 75.935 -5.075 6.075 1.00 0.00 H new ATOM 0 HB THR A 98 74.549 -5.698 3.414 1.00 0.00 H new ATOM 0 HG1 THR A 98 75.328 -7.914 4.756 1.00 0.00 H new ATOM 0 HG21 THR A 98 76.604 -7.021 3.015 1.00 0.00 H new ATOM 0 HG22 THR A 98 76.996 -5.318 3.353 1.00 0.00 H new ATOM 0 HG23 THR A 98 77.219 -6.551 4.617 1.00 0.00 H new ATOM 1032 N ILE A 99 76.661 -3.103 4.693 1.00 0.00 N ATOM 1033 CA ILE A 99 76.997 -1.749 4.151 1.00 0.00 C ATOM 1034 C ILE A 99 78.349 -1.790 3.420 1.00 0.00 C ATOM 1035 O ILE A 99 79.177 -2.641 3.691 1.00 0.00 O ATOM 1036 CB ILE A 99 77.019 -0.813 5.379 1.00 0.00 C ATOM 1037 CG1 ILE A 99 77.279 0.629 4.928 1.00 0.00 C ATOM 1038 CG2 ILE A 99 78.107 -1.238 6.376 1.00 0.00 C ATOM 1039 CD1 ILE A 99 76.949 1.591 6.070 1.00 0.00 C ATOM 0 H ILE A 99 77.459 -3.631 5.047 1.00 0.00 H new ATOM 0 HA ILE A 99 76.274 -1.398 3.414 1.00 0.00 H new ATOM 0 HB ILE A 99 76.050 -0.878 5.873 1.00 0.00 H new ATOM 0 HG12 ILE A 99 78.321 0.745 4.631 1.00 0.00 H new ATOM 0 HG13 ILE A 99 76.670 0.863 4.055 1.00 0.00 H new ATOM 0 HG21 ILE A 99 78.101 -0.562 7.231 1.00 0.00 H new ATOM 0 HG22 ILE A 99 77.912 -2.255 6.716 1.00 0.00 H new ATOM 0 HG23 ILE A 99 79.082 -1.199 5.890 1.00 0.00 H new ATOM 0 HD11 ILE A 99 77.134 2.616 5.748 1.00 0.00 H new ATOM 0 HD12 ILE A 99 75.900 1.482 6.346 1.00 0.00 H new ATOM 0 HD13 ILE A 99 77.577 1.362 6.931 1.00 0.00 H new ATOM 1051 N GLU A 100 78.562 -0.872 2.502 1.00 0.00 N ATOM 1052 CA GLU A 100 79.815 -0.880 1.683 1.00 0.00 C ATOM 1053 C GLU A 100 80.288 0.552 1.406 1.00 0.00 C ATOM 1054 O GLU A 100 79.491 1.473 1.355 1.00 0.00 O ATOM 1055 CB GLU A 100 79.432 -1.576 0.373 1.00 0.00 C ATOM 1056 CG GLU A 100 79.417 -3.095 0.573 1.00 0.00 C ATOM 1057 CD GLU A 100 80.849 -3.608 0.746 1.00 0.00 C ATOM 1058 OE1 GLU A 100 81.707 -3.182 -0.009 1.00 0.00 O ATOM 1059 OE2 GLU A 100 81.062 -4.420 1.633 1.00 0.00 O ATOM 0 H GLU A 100 77.915 -0.114 2.286 1.00 0.00 H new ATOM 0 HA GLU A 100 80.632 -1.389 2.195 1.00 0.00 H new ATOM 0 HB2 GLU A 100 78.451 -1.234 0.043 1.00 0.00 H new ATOM 0 HB3 GLU A 100 80.142 -1.311 -0.411 1.00 0.00 H new ATOM 0 HG2 GLU A 100 78.821 -3.350 1.449 1.00 0.00 H new ATOM 0 HG3 GLU A 100 78.948 -3.579 -0.283 1.00 0.00 H new ATOM 1066 N CYS A 101 81.578 0.729 1.224 1.00 0.00 N ATOM 1067 CA CYS A 101 82.143 2.083 0.913 1.00 0.00 C ATOM 1068 C CYS A 101 83.304 1.954 -0.084 1.00 0.00 C ATOM 1069 O CYS A 101 84.059 0.999 -0.035 1.00 0.00 O ATOM 1070 CB CYS A 101 82.615 2.666 2.261 1.00 0.00 C ATOM 1071 SG CYS A 101 83.871 1.611 3.052 1.00 0.00 S ATOM 0 H CYS A 101 82.271 -0.017 1.279 1.00 0.00 H new ATOM 0 HA CYS A 101 81.406 2.738 0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 101 83.026 3.663 2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 101 81.760 2.776 2.928 1.00 0.00 H new ATOM 0 HG CYS A 101 84.469 0.895 2.147 1.00 0.00 H new ATOM 1076 N CYS A 102 83.445 2.908 -0.977 1.00 0.00 N ATOM 1077 CA CYS A 102 84.488 2.804 -2.053 1.00 0.00 C ATOM 1078 C CYS A 102 84.843 4.191 -2.603 1.00 0.00 C ATOM 1079 O CYS A 102 83.973 4.993 -2.886 1.00 0.00 O ATOM 1080 CB CYS A 102 83.905 1.893 -3.152 1.00 0.00 C ATOM 1081 SG CYS A 102 82.296 2.494 -3.746 1.00 0.00 S ATOM 0 H CYS A 102 82.881 3.757 -1.007 1.00 0.00 H new ATOM 0 HA CYS A 102 85.414 2.383 -1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 102 84.603 1.839 -3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 102 83.794 0.881 -2.763 1.00 0.00 H new ATOM 1086 N ARG A 103 86.123 4.466 -2.746 1.00 0.00 N ATOM 1087 CA ARG A 103 86.583 5.837 -3.134 1.00 0.00 C ATOM 1088 C ARG A 103 87.059 5.856 -4.596 1.00 0.00 C ATOM 1089 O ARG A 103 88.114 6.383 -4.912 1.00 0.00 O ATOM 1090 CB ARG A 103 87.740 6.142 -2.176 1.00 0.00 C ATOM 1091 CG ARG A 103 87.851 7.654 -1.970 1.00 0.00 C ATOM 1092 CD ARG A 103 88.993 7.955 -0.992 1.00 0.00 C ATOM 1093 NE ARG A 103 90.258 7.610 -1.727 1.00 0.00 N ATOM 1094 CZ ARG A 103 91.385 7.322 -1.097 1.00 0.00 C ATOM 1095 NH1 ARG A 103 91.489 7.333 0.214 1.00 0.00 N ATOM 1096 NH2 ARG A 103 92.438 7.022 -1.808 1.00 0.00 N ATOM 0 H ARG A 103 86.873 3.789 -2.608 1.00 0.00 H new ATOM 0 HA ARG A 103 85.787 6.578 -3.064 1.00 0.00 H new ATOM 0 HB2 ARG A 103 87.574 5.646 -1.220 1.00 0.00 H new ATOM 0 HB3 ARG A 103 88.673 5.750 -2.581 1.00 0.00 H new ATOM 0 HG2 ARG A 103 88.035 8.149 -2.924 1.00 0.00 H new ATOM 0 HG3 ARG A 103 86.912 8.049 -1.582 1.00 0.00 H new ATOM 0 HD2 ARG A 103 88.987 9.003 -0.693 1.00 0.00 H new ATOM 0 HD3 ARG A 103 88.895 7.364 -0.082 1.00 0.00 H new ATOM 0 HE ARG A 103 90.247 7.598 -2.747 1.00 0.00 H new ATOM 0 HH11 ARG A 103 90.680 7.571 0.788 1.00 0.00 H new ATOM 0 HH12 ARG A 103 92.379 7.104 0.657 1.00 0.00 H new ATOM 0 HH21 ARG A 103 92.380 7.013 -2.826 1.00 0.00 H new ATOM 0 HH22 ARG A 103 93.318 6.796 -1.345 1.00 0.00 H new ATOM 1110 N THR A 104 86.277 5.283 -5.480 1.00 0.00 N ATOM 1111 CA THR A 104 86.610 5.307 -6.940 1.00 0.00 C ATOM 1112 C THR A 104 85.340 5.548 -7.758 1.00 0.00 C ATOM 1113 O THR A 104 84.253 5.196 -7.344 1.00 0.00 O ATOM 1114 CB THR A 104 87.214 3.931 -7.234 1.00 0.00 C ATOM 1115 OG1 THR A 104 86.365 2.919 -6.720 1.00 0.00 O ATOM 1116 CG2 THR A 104 88.591 3.827 -6.576 1.00 0.00 C ATOM 0 H THR A 104 85.412 4.794 -5.249 1.00 0.00 H new ATOM 0 HA THR A 104 87.304 6.106 -7.202 1.00 0.00 H new ATOM 0 HB THR A 104 87.316 3.803 -8.312 1.00 0.00 H new ATOM 0 HG1 THR A 104 86.752 2.039 -6.911 1.00 0.00 H new ATOM 0 HG21 THR A 104 89.021 2.848 -6.785 1.00 0.00 H new ATOM 0 HG22 THR A 104 89.244 4.603 -6.975 1.00 0.00 H new ATOM 0 HG23 THR A 104 88.490 3.956 -5.498 1.00 0.00 H new ATOM 1124 N ASN A 105 85.478 6.139 -8.920 1.00 0.00 N ATOM 1125 CA ASN A 105 84.287 6.736 -9.622 1.00 0.00 C ATOM 1126 C ASN A 105 83.227 5.677 -9.952 1.00 0.00 C ATOM 1127 O ASN A 105 83.527 4.625 -10.484 1.00 0.00 O ATOM 1128 CB ASN A 105 84.823 7.404 -10.903 1.00 0.00 C ATOM 1129 CG ASN A 105 85.540 6.378 -11.795 1.00 0.00 C ATOM 1130 OD1 ASN A 105 86.451 5.706 -11.357 1.00 0.00 O ATOM 1131 ND2 ASN A 105 85.162 6.235 -13.036 1.00 0.00 N ATOM 0 H ASN A 105 86.363 6.236 -9.417 1.00 0.00 H new ATOM 0 HA ASN A 105 83.790 7.461 -8.978 1.00 0.00 H new ATOM 0 HB2 ASN A 105 83.999 7.858 -11.454 1.00 0.00 H new ATOM 0 HB3 ASN A 105 85.511 8.207 -10.639 1.00 0.00 H new ATOM 0 HD21 ASN A 105 85.632 5.559 -13.638 1.00 0.00 H new ATOM 0 HD22 ASN A 105 84.396 6.800 -13.404 1.00 0.00 H new ATOM 1138 N LEU A 106 81.980 5.970 -9.631 1.00 0.00 N ATOM 1139 CA LEU A 106 80.832 5.037 -9.913 1.00 0.00 C ATOM 1140 C LEU A 106 81.092 3.624 -9.370 1.00 0.00 C ATOM 1141 O LEU A 106 80.557 2.656 -9.883 1.00 0.00 O ATOM 1142 CB LEU A 106 80.675 4.996 -11.444 1.00 0.00 C ATOM 1143 CG LEU A 106 80.370 6.396 -11.989 1.00 0.00 C ATOM 1144 CD1 LEU A 106 80.455 6.375 -13.518 1.00 0.00 C ATOM 1145 CD2 LEU A 106 78.964 6.823 -11.563 1.00 0.00 C ATOM 0 H LEU A 106 81.706 6.840 -9.174 1.00 0.00 H new ATOM 0 HA LEU A 106 79.928 5.393 -9.419 1.00 0.00 H new ATOM 0 HB2 LEU A 106 81.588 4.613 -11.899 1.00 0.00 H new ATOM 0 HB3 LEU A 106 79.872 4.311 -11.715 1.00 0.00 H new ATOM 0 HG LEU A 106 81.096 7.104 -11.591 1.00 0.00 H new ATOM 0 HD11 LEU A 106 80.238 7.369 -13.908 1.00 0.00 H new ATOM 0 HD12 LEU A 106 81.458 6.076 -13.823 1.00 0.00 H new ATOM 0 HD13 LEU A 106 79.729 5.664 -13.913 1.00 0.00 H new ATOM 0 HD21 LEU A 106 78.752 7.819 -11.953 1.00 0.00 H new ATOM 0 HD22 LEU A 106 78.234 6.116 -11.957 1.00 0.00 H new ATOM 0 HD23 LEU A 106 78.903 6.839 -10.475 1.00 0.00 H new ATOM 1157 N CYS A 107 81.908 3.504 -8.342 1.00 0.00 N ATOM 1158 CA CYS A 107 82.153 2.157 -7.713 1.00 0.00 C ATOM 1159 C CYS A 107 80.869 1.567 -7.109 1.00 0.00 C ATOM 1160 O CYS A 107 80.773 0.365 -6.931 1.00 0.00 O ATOM 1161 CB CYS A 107 83.231 2.360 -6.631 1.00 0.00 C ATOM 1162 SG CYS A 107 82.714 3.577 -5.381 1.00 0.00 S ATOM 0 H CYS A 107 82.414 4.278 -7.912 1.00 0.00 H new ATOM 0 HA CYS A 107 82.485 1.443 -8.467 1.00 0.00 H new ATOM 0 HB2 CYS A 107 83.442 1.407 -6.145 1.00 0.00 H new ATOM 0 HB3 CYS A 107 84.158 2.691 -7.099 1.00 0.00 H new ATOM 1167 N ASN A 108 79.894 2.394 -6.797 1.00 0.00 N ATOM 1168 CA ASN A 108 78.610 1.880 -6.216 1.00 0.00 C ATOM 1169 C ASN A 108 77.575 1.588 -7.315 1.00 0.00 C ATOM 1170 O ASN A 108 76.668 0.802 -7.107 1.00 0.00 O ATOM 1171 CB ASN A 108 78.108 2.990 -5.283 1.00 0.00 C ATOM 1172 CG ASN A 108 78.668 2.774 -3.873 1.00 0.00 C ATOM 1173 OD1 ASN A 108 79.499 3.528 -3.413 1.00 0.00 O ATOM 1174 ND2 ASN A 108 78.239 1.765 -3.163 1.00 0.00 N ATOM 0 H ASN A 108 79.934 3.406 -6.921 1.00 0.00 H new ATOM 0 HA ASN A 108 78.765 0.940 -5.686 1.00 0.00 H new ATOM 0 HB2 ASN A 108 78.417 3.964 -5.662 1.00 0.00 H new ATOM 0 HB3 ASN A 108 77.018 2.990 -5.256 1.00 0.00 H new ATOM 0 HD21 ASN A 108 78.603 1.612 -2.223 1.00 0.00 H new ATOM 0 HD22 ASN A 108 77.540 1.130 -3.549 1.00 0.00 H new ATOM 1181 N GLN A 109 77.704 2.207 -8.474 1.00 0.00 N ATOM 1182 CA GLN A 109 76.672 2.034 -9.561 1.00 0.00 C ATOM 1183 C GLN A 109 76.566 0.560 -9.980 1.00 0.00 C ATOM 1184 O GLN A 109 75.487 0.070 -10.265 1.00 0.00 O ATOM 1185 CB GLN A 109 77.159 2.885 -10.740 1.00 0.00 C ATOM 1186 CG GLN A 109 76.056 2.978 -11.797 1.00 0.00 C ATOM 1187 CD GLN A 109 76.579 3.737 -13.017 1.00 0.00 C ATOM 1188 OE1 GLN A 109 77.603 3.388 -13.570 1.00 0.00 O ATOM 1189 NE2 GLN A 109 75.918 4.770 -13.463 1.00 0.00 N ATOM 0 H GLN A 109 78.479 2.825 -8.714 1.00 0.00 H new ATOM 0 HA GLN A 109 75.683 2.341 -9.220 1.00 0.00 H new ATOM 0 HB2 GLN A 109 77.430 3.882 -10.394 1.00 0.00 H new ATOM 0 HB3 GLN A 109 78.056 2.444 -11.174 1.00 0.00 H new ATOM 0 HG2 GLN A 109 75.732 1.979 -12.089 1.00 0.00 H new ATOM 0 HG3 GLN A 109 75.185 3.487 -11.385 1.00 0.00 H new ATOM 0 HE21 GLN A 109 75.058 5.064 -13.000 1.00 0.00 H new ATOM 0 HE22 GLN A 109 76.261 5.283 -14.275 1.00 0.00 H new ATOM 1198 N TYR A 110 77.682 -0.136 -10.017 1.00 0.00 N ATOM 1199 CA TYR A 110 77.671 -1.593 -10.366 1.00 0.00 C ATOM 1200 C TYR A 110 77.791 -2.477 -9.114 1.00 0.00 C ATOM 1201 O TYR A 110 78.091 -3.654 -9.223 1.00 0.00 O ATOM 1202 CB TYR A 110 78.891 -1.785 -11.267 1.00 0.00 C ATOM 1203 CG TYR A 110 78.809 -1.018 -12.566 1.00 0.00 C ATOM 1204 CD1 TYR A 110 77.812 -1.357 -13.534 1.00 0.00 C ATOM 1205 CD2 TYR A 110 79.726 0.046 -12.827 1.00 0.00 C ATOM 1206 CE1 TYR A 110 77.734 -0.632 -14.763 1.00 0.00 C ATOM 1207 CE2 TYR A 110 79.648 0.771 -14.057 1.00 0.00 C ATOM 1208 CZ TYR A 110 78.653 0.432 -15.024 1.00 0.00 C ATOM 1209 OH TYR A 110 78.578 1.132 -16.212 1.00 0.00 O ATOM 0 H TYR A 110 78.606 0.248 -9.818 1.00 0.00 H new ATOM 0 HA TYR A 110 76.738 -1.880 -10.850 1.00 0.00 H new ATOM 0 HB2 TYR A 110 79.785 -1.473 -10.726 1.00 0.00 H new ATOM 0 HB3 TYR A 110 79.006 -2.846 -11.488 1.00 0.00 H new ATOM 0 HD1 TYR A 110 77.118 -2.161 -13.336 1.00 0.00 H new ATOM 0 HD2 TYR A 110 80.478 0.303 -12.095 1.00 0.00 H new ATOM 0 HE1 TYR A 110 76.981 -0.888 -15.494 1.00 0.00 H new ATOM 0 HE2 TYR A 110 80.341 1.575 -14.255 1.00 0.00 H new ATOM 0 HH TYR A 110 79.274 1.822 -16.230 1.00 0.00 H new ATOM 1219 N LEU A 111 77.561 -1.930 -7.936 1.00 0.00 N ATOM 1220 CA LEU A 111 77.780 -2.705 -6.674 1.00 0.00 C ATOM 1221 C LEU A 111 76.441 -2.993 -5.985 1.00 0.00 C ATOM 1222 O LEU A 111 75.800 -2.095 -5.469 1.00 0.00 O ATOM 1223 CB LEU A 111 78.647 -1.794 -5.801 1.00 0.00 C ATOM 1224 CG LEU A 111 79.118 -2.558 -4.562 1.00 0.00 C ATOM 1225 CD1 LEU A 111 80.280 -3.480 -4.942 1.00 0.00 C ATOM 1226 CD2 LEU A 111 79.584 -1.565 -3.496 1.00 0.00 C ATOM 0 H LEU A 111 77.229 -0.975 -7.799 1.00 0.00 H new ATOM 0 HA LEU A 111 78.253 -3.670 -6.858 1.00 0.00 H new ATOM 0 HB2 LEU A 111 79.507 -1.441 -6.370 1.00 0.00 H new ATOM 0 HB3 LEU A 111 78.079 -0.913 -5.502 1.00 0.00 H new ATOM 0 HG LEU A 111 78.294 -3.154 -4.168 1.00 0.00 H new ATOM 0 HD11 LEU A 111 80.616 -4.025 -4.060 1.00 0.00 H new ATOM 0 HD12 LEU A 111 79.949 -4.188 -5.701 1.00 0.00 H new ATOM 0 HD13 LEU A 111 81.103 -2.884 -5.336 1.00 0.00 H new ATOM 0 HD21 LEU A 111 79.919 -2.110 -2.613 1.00 0.00 H new ATOM 0 HD22 LEU A 111 80.407 -0.969 -3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 111 78.758 -0.908 -3.225 1.00 0.00 H new ATOM 1238 N GLN A 112 76.025 -4.241 -5.981 1.00 0.00 N ATOM 1239 CA GLN A 112 74.807 -4.641 -5.211 1.00 0.00 C ATOM 1240 C GLN A 112 75.214 -5.220 -3.840 1.00 0.00 C ATOM 1241 O GLN A 112 75.941 -6.196 -3.805 1.00 0.00 O ATOM 1242 CB GLN A 112 74.143 -5.725 -6.062 1.00 0.00 C ATOM 1243 CG GLN A 112 72.723 -5.979 -5.550 1.00 0.00 C ATOM 1244 CD GLN A 112 72.225 -7.328 -6.070 1.00 0.00 C ATOM 1245 OE1 GLN A 112 71.384 -7.383 -6.944 1.00 0.00 O ATOM 1246 NE2 GLN A 112 72.714 -8.428 -5.565 1.00 0.00 N ATOM 0 H GLN A 112 76.483 -5.002 -6.483 1.00 0.00 H new ATOM 0 HA GLN A 112 74.142 -3.798 -5.022 1.00 0.00 H new ATOM 0 HB2 GLN A 112 74.114 -5.415 -7.107 1.00 0.00 H new ATOM 0 HB3 GLN A 112 74.726 -6.645 -6.018 1.00 0.00 H new ATOM 0 HG2 GLN A 112 72.712 -5.971 -4.460 1.00 0.00 H new ATOM 0 HG3 GLN A 112 72.058 -5.182 -5.882 1.00 0.00 H new ATOM 0 HE21 GLN A 112 73.421 -8.382 -4.831 1.00 0.00 H new ATOM 0 HE22 GLN A 112 72.390 -9.333 -5.905 1.00 0.00 H new ATOM 1255 N PRO A 113 74.752 -4.619 -2.747 1.00 0.00 N ATOM 1256 CA PRO A 113 75.032 -5.191 -1.401 1.00 0.00 C ATOM 1257 C PRO A 113 74.205 -6.464 -1.182 1.00 0.00 C ATOM 1258 O PRO A 113 73.114 -6.595 -1.708 1.00 0.00 O ATOM 1259 CB PRO A 113 74.602 -4.088 -0.433 1.00 0.00 C ATOM 1260 CG PRO A 113 73.592 -3.285 -1.185 1.00 0.00 C ATOM 1261 CD PRO A 113 73.951 -3.380 -2.644 1.00 0.00 C ATOM 0 HA PRO A 113 76.076 -5.476 -1.268 1.00 0.00 H new ATOM 0 HB2 PRO A 113 74.174 -4.507 0.478 1.00 0.00 H new ATOM 0 HB3 PRO A 113 75.451 -3.473 -0.133 1.00 0.00 H new ATOM 0 HG2 PRO A 113 72.587 -3.668 -1.010 1.00 0.00 H new ATOM 0 HG3 PRO A 113 73.600 -2.247 -0.853 1.00 0.00 H new ATOM 0 HD2 PRO A 113 73.060 -3.430 -3.270 1.00 0.00 H new ATOM 0 HD3 PRO A 113 74.521 -2.510 -2.970 1.00 0.00 H new ATOM 1269 N THR A 114 74.726 -7.393 -0.411 1.00 0.00 N ATOM 1270 CA THR A 114 73.982 -8.657 -0.120 1.00 0.00 C ATOM 1271 C THR A 114 74.152 -9.045 1.352 1.00 0.00 C ATOM 1272 O THR A 114 75.238 -8.949 1.898 1.00 0.00 O ATOM 1273 CB THR A 114 74.613 -9.712 -1.031 1.00 0.00 C ATOM 1274 OG1 THR A 114 76.023 -9.706 -0.852 1.00 0.00 O ATOM 1275 CG2 THR A 114 74.281 -9.393 -2.490 1.00 0.00 C ATOM 0 H THR A 114 75.643 -7.326 0.031 1.00 0.00 H new ATOM 0 HA THR A 114 72.912 -8.555 -0.299 1.00 0.00 H new ATOM 0 HB THR A 114 74.218 -10.696 -0.778 1.00 0.00 H new ATOM 0 HG1 THR A 114 76.235 -9.433 0.065 1.00 0.00 H new ATOM 0 HG21 THR A 114 74.731 -10.145 -3.138 1.00 0.00 H new ATOM 0 HG22 THR A 114 73.200 -9.397 -2.626 1.00 0.00 H new ATOM 0 HG23 THR A 114 74.676 -8.410 -2.746 1.00 0.00 H new ATOM 1283 N LEU A 115 73.085 -9.479 1.987 1.00 0.00 N ATOM 1284 CA LEU A 115 73.165 -9.885 3.431 1.00 0.00 C ATOM 1285 C LEU A 115 73.915 -11.222 3.565 1.00 0.00 C ATOM 1286 O LEU A 115 73.855 -12.032 2.658 1.00 0.00 O ATOM 1287 CB LEU A 115 71.715 -10.041 3.903 1.00 0.00 C ATOM 1288 CG LEU A 115 71.044 -8.667 3.955 1.00 0.00 C ATOM 1289 CD1 LEU A 115 69.524 -8.840 3.962 1.00 0.00 C ATOM 1290 CD2 LEU A 115 71.479 -7.936 5.228 1.00 0.00 C ATOM 0 H LEU A 115 72.160 -9.570 1.566 1.00 0.00 H new ATOM 0 HA LEU A 115 73.704 -9.148 4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 115 71.170 -10.698 3.226 1.00 0.00 H new ATOM 0 HB3 LEU A 115 71.690 -10.507 4.888 1.00 0.00 H new ATOM 0 HG LEU A 115 71.339 -8.086 3.081 1.00 0.00 H new ATOM 0 HD11 LEU A 115 69.047 -7.861 3.999 1.00 0.00 H new ATOM 0 HD12 LEU A 115 69.213 -9.361 3.057 1.00 0.00 H new ATOM 0 HD13 LEU A 115 69.228 -9.421 4.835 1.00 0.00 H new ATOM 0 HD21 LEU A 115 71.002 -6.957 5.266 1.00 0.00 H new ATOM 0 HD22 LEU A 115 71.184 -8.518 6.101 1.00 0.00 H new ATOM 0 HD23 LEU A 115 72.562 -7.812 5.224 1.00 0.00 H new