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 78 MET CE :methyl -119:sc= -0.927 (180deg=-4.16!) USER MOD Set 1.2: A 101 CYS SG : rot 12:sc= 0.297 USER MOD Set 2.1: A 50 ASN : amide:sc= -3.28 K(o=-2,f=-4.6!) USER MOD Set 2.2: A 52 THR OG1 : rot -88:sc= 1.26 USER MOD Set 3.1: A 41 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 75 SER OG : rot 180:sc= -0.966 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.0687 X(o=-0.069,f=0) USER MOD Single : A 55 THR OG1 : rot 173:sc= 0.597 USER MOD Single : A 56 ASN : amide:sc= -0.962 K(o=-0.96,f=-2.8!) USER MOD Single : A 58 HIS : no HD1:sc= -1.76 K(o=-1.8,f=-2.3) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 THR OG1 : rot 37:sc= 0.194 USER MOD Single : A 72 THR OG1 : rot 50:sc= 0.369 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot -169:sc= 0.0709 USER MOD Single : A 104 THR OG1 : rot 13:sc= 0.147 USER MOD Single : A 105 ASN : amide:sc= 0.265 K(o=0.27,f=-5.1!) USER MOD Single : A 108 ASN : amide:sc= -1.17 K(o=-1.2,f=-3.9!) USER MOD Single : A 109 GLN : amide:sc=-0.00486 K(o=-0.0049,f=-0.97) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 112 GLN : amide:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 84 N PRO A 34 86.262 18.862 -5.290 1.00 0.00 N ATOM 85 CA PRO A 34 85.640 17.497 -5.371 1.00 0.00 C ATOM 86 C PRO A 34 86.123 16.741 -6.619 1.00 0.00 C ATOM 87 O PRO A 34 86.315 17.332 -7.667 1.00 0.00 O ATOM 88 CB PRO A 34 84.142 17.804 -5.469 1.00 0.00 C ATOM 89 CG PRO A 34 84.012 19.146 -4.839 1.00 0.00 C ATOM 90 CD PRO A 34 85.215 19.906 -5.302 1.00 0.00 C ATOM 0 HA PRO A 34 85.897 16.861 -4.524 1.00 0.00 H new ATOM 0 HB2 PRO A 34 83.803 17.814 -6.505 1.00 0.00 H new ATOM 0 HB3 PRO A 34 83.546 17.057 -4.945 1.00 0.00 H new ATOM 0 HG2 PRO A 34 83.090 19.639 -5.147 1.00 0.00 H new ATOM 0 HG3 PRO A 34 83.986 19.071 -3.752 1.00 0.00 H new ATOM 0 HD2 PRO A 34 85.072 20.329 -6.296 1.00 0.00 H new ATOM 0 HD3 PRO A 34 85.456 20.734 -4.635 1.00 0.00 H new ATOM 98 N PHE A 35 86.317 15.443 -6.505 1.00 0.00 N ATOM 99 CA PHE A 35 86.805 14.633 -7.668 1.00 0.00 C ATOM 100 C PHE A 35 86.273 13.191 -7.591 1.00 0.00 C ATOM 101 O PHE A 35 87.008 12.237 -7.777 1.00 0.00 O ATOM 102 CB PHE A 35 88.338 14.676 -7.566 1.00 0.00 C ATOM 103 CG PHE A 35 88.903 14.040 -6.312 1.00 0.00 C ATOM 104 CD1 PHE A 35 88.964 14.786 -5.095 1.00 0.00 C ATOM 105 CD2 PHE A 35 89.377 12.692 -6.347 1.00 0.00 C ATOM 106 CE1 PHE A 35 89.500 14.185 -3.913 1.00 0.00 C ATOM 107 CE2 PHE A 35 89.912 12.090 -5.166 1.00 0.00 C ATOM 108 CZ PHE A 35 89.972 12.837 -3.949 1.00 0.00 C ATOM 0 H PHE A 35 86.156 14.910 -5.650 1.00 0.00 H new ATOM 0 HA PHE A 35 86.456 15.027 -8.622 1.00 0.00 H new ATOM 0 HB2 PHE A 35 88.761 14.173 -8.435 1.00 0.00 H new ATOM 0 HB3 PHE A 35 88.663 15.715 -7.609 1.00 0.00 H new ATOM 0 HD1 PHE A 35 88.605 15.804 -5.068 1.00 0.00 H new ATOM 0 HD2 PHE A 35 89.331 12.128 -7.267 1.00 0.00 H new ATOM 0 HE1 PHE A 35 89.548 14.750 -2.994 1.00 0.00 H new ATOM 0 HE2 PHE A 35 90.271 11.072 -5.193 1.00 0.00 H new ATOM 0 HZ PHE A 35 90.374 12.382 -3.056 1.00 0.00 H new ATOM 118 N LEU A 36 84.994 13.041 -7.327 1.00 0.00 N ATOM 119 CA LEU A 36 84.408 11.686 -7.093 1.00 0.00 C ATOM 120 C LEU A 36 82.889 11.727 -7.273 1.00 0.00 C ATOM 121 O LEU A 36 82.187 12.341 -6.487 1.00 0.00 O ATOM 122 CB LEU A 36 84.773 11.348 -5.647 1.00 0.00 C ATOM 123 CG LEU A 36 84.501 9.867 -5.374 1.00 0.00 C ATOM 124 CD1 LEU A 36 85.593 9.010 -6.026 1.00 0.00 C ATOM 125 CD2 LEU A 36 84.499 9.628 -3.862 1.00 0.00 C ATOM 0 H LEU A 36 84.327 13.810 -7.264 1.00 0.00 H new ATOM 0 HA LEU A 36 84.786 10.942 -7.794 1.00 0.00 H new ATOM 0 HB2 LEU A 36 85.824 11.573 -5.466 1.00 0.00 H new ATOM 0 HB3 LEU A 36 84.192 11.966 -4.962 1.00 0.00 H new ATOM 0 HG LEU A 36 83.533 9.592 -5.793 1.00 0.00 H new ATOM 0 HD11 LEU A 36 85.395 7.956 -5.829 1.00 0.00 H new ATOM 0 HD12 LEU A 36 85.597 9.183 -7.102 1.00 0.00 H new ATOM 0 HD13 LEU A 36 86.564 9.280 -5.611 1.00 0.00 H new ATOM 0 HD21 LEU A 36 84.306 8.574 -3.660 1.00 0.00 H new ATOM 0 HD22 LEU A 36 85.469 9.905 -3.449 1.00 0.00 H new ATOM 0 HD23 LEU A 36 83.721 10.235 -3.399 1.00 0.00 H new ATOM 137 N LYS A 37 82.388 11.081 -8.301 1.00 0.00 N ATOM 138 CA LYS A 37 80.912 11.037 -8.541 1.00 0.00 C ATOM 139 C LYS A 37 80.333 9.711 -8.041 1.00 0.00 C ATOM 140 O LYS A 37 80.893 8.656 -8.286 1.00 0.00 O ATOM 141 CB LYS A 37 80.758 11.146 -10.059 1.00 0.00 C ATOM 142 CG LYS A 37 79.286 11.375 -10.408 1.00 0.00 C ATOM 143 CD LYS A 37 79.154 11.666 -11.904 1.00 0.00 C ATOM 144 CE LYS A 37 79.341 10.372 -12.697 1.00 0.00 C ATOM 145 NZ LYS A 37 79.655 10.813 -14.084 1.00 0.00 N ATOM 0 H LYS A 37 82.947 10.578 -8.990 1.00 0.00 H new ATOM 0 HA LYS A 37 80.384 11.833 -8.016 1.00 0.00 H new ATOM 0 HB2 LYS A 37 81.365 11.968 -10.439 1.00 0.00 H new ATOM 0 HB3 LYS A 37 81.119 10.236 -10.538 1.00 0.00 H new ATOM 0 HG2 LYS A 37 78.698 10.496 -10.145 1.00 0.00 H new ATOM 0 HG3 LYS A 37 78.890 12.209 -9.828 1.00 0.00 H new ATOM 0 HD2 LYS A 37 78.175 12.096 -12.116 1.00 0.00 H new ATOM 0 HD3 LYS A 37 79.898 12.402 -12.209 1.00 0.00 H new ATOM 0 HE2 LYS A 37 80.148 9.768 -12.282 1.00 0.00 H new ATOM 0 HE3 LYS A 37 78.440 9.760 -12.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 79.797 9.979 -14.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 78.866 11.380 -14.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 80.522 11.388 -14.078 1.00 0.00 H new ATOM 159 N CYS A 38 79.222 9.765 -7.342 1.00 0.00 N ATOM 160 CA CYS A 38 78.620 8.526 -6.749 1.00 0.00 C ATOM 161 C CYS A 38 77.202 8.326 -7.290 1.00 0.00 C ATOM 162 O CYS A 38 76.462 9.281 -7.445 1.00 0.00 O ATOM 163 CB CYS A 38 78.566 8.765 -5.233 1.00 0.00 C ATOM 164 SG CYS A 38 80.226 9.037 -4.555 1.00 0.00 S ATOM 0 H CYS A 38 78.702 10.623 -7.156 1.00 0.00 H new ATOM 0 HA CYS A 38 79.203 7.639 -6.997 1.00 0.00 H new ATOM 0 HB2 CYS A 38 77.937 9.629 -5.020 1.00 0.00 H new ATOM 0 HB3 CYS A 38 78.106 7.907 -4.743 1.00 0.00 H new ATOM 169 N TYR A 39 76.830 7.098 -7.576 1.00 0.00 N ATOM 170 CA TYR A 39 75.441 6.815 -8.069 1.00 0.00 C ATOM 171 C TYR A 39 74.476 6.713 -6.884 1.00 0.00 C ATOM 172 O TYR A 39 74.831 6.200 -5.837 1.00 0.00 O ATOM 173 CB TYR A 39 75.531 5.474 -8.804 1.00 0.00 C ATOM 174 CG TYR A 39 74.293 5.136 -9.600 1.00 0.00 C ATOM 175 CD1 TYR A 39 74.182 5.557 -10.962 1.00 0.00 C ATOM 176 CD2 TYR A 39 73.233 4.398 -8.989 1.00 0.00 C ATOM 177 CE1 TYR A 39 73.008 5.238 -11.713 1.00 0.00 C ATOM 178 CE2 TYR A 39 72.059 4.081 -9.742 1.00 0.00 C ATOM 179 CZ TYR A 39 71.946 4.501 -11.103 1.00 0.00 C ATOM 180 OH TYR A 39 70.814 4.194 -11.828 1.00 0.00 O ATOM 0 H TYR A 39 77.430 6.278 -7.489 1.00 0.00 H new ATOM 0 HA TYR A 39 75.070 7.605 -8.722 1.00 0.00 H new ATOM 0 HB2 TYR A 39 76.390 5.494 -9.475 1.00 0.00 H new ATOM 0 HB3 TYR A 39 75.713 4.682 -8.077 1.00 0.00 H new ATOM 0 HD1 TYR A 39 74.984 6.115 -11.423 1.00 0.00 H new ATOM 0 HD2 TYR A 39 73.318 4.080 -7.960 1.00 0.00 H new ATOM 0 HE1 TYR A 39 72.923 5.554 -12.742 1.00 0.00 H new ATOM 0 HE2 TYR A 39 71.257 3.523 -9.281 1.00 0.00 H new ATOM 0 HH TYR A 39 70.192 3.689 -11.264 1.00 0.00 H new ATOM 190 N CYS A 40 73.262 7.196 -7.048 1.00 0.00 N ATOM 191 CA CYS A 40 72.265 7.169 -5.927 1.00 0.00 C ATOM 192 C CYS A 40 71.075 6.268 -6.285 1.00 0.00 C ATOM 193 O CYS A 40 70.575 6.309 -7.396 1.00 0.00 O ATOM 194 CB CYS A 40 71.826 8.633 -5.710 1.00 0.00 C ATOM 195 SG CYS A 40 71.047 9.335 -7.196 1.00 0.00 S ATOM 0 H CYS A 40 72.919 7.609 -7.915 1.00 0.00 H new ATOM 0 HA CYS A 40 72.695 6.757 -5.014 1.00 0.00 H new ATOM 0 HB2 CYS A 40 71.126 8.682 -4.876 1.00 0.00 H new ATOM 0 HB3 CYS A 40 72.692 9.235 -5.436 1.00 0.00 H new ATOM 200 N SER A 41 70.629 5.462 -5.347 1.00 0.00 N ATOM 201 CA SER A 41 69.427 4.602 -5.577 1.00 0.00 C ATOM 202 C SER A 41 68.364 4.894 -4.516 1.00 0.00 C ATOM 203 O SER A 41 68.678 5.061 -3.349 1.00 0.00 O ATOM 204 CB SER A 41 69.937 3.167 -5.443 1.00 0.00 C ATOM 205 OG SER A 41 70.964 2.942 -6.400 1.00 0.00 O ATOM 0 H SER A 41 71.053 5.365 -4.424 1.00 0.00 H new ATOM 0 HA SER A 41 68.967 4.782 -6.549 1.00 0.00 H new ATOM 0 HB2 SER A 41 70.319 2.997 -4.436 1.00 0.00 H new ATOM 0 HB3 SER A 41 69.120 2.462 -5.597 1.00 0.00 H new ATOM 0 HG SER A 41 71.294 2.023 -6.316 1.00 0.00 H new ATOM 211 N GLY A 42 67.113 4.955 -4.917 1.00 0.00 N ATOM 212 CA GLY A 42 66.007 5.227 -3.948 1.00 0.00 C ATOM 213 C GLY A 42 66.006 6.710 -3.571 1.00 0.00 C ATOM 214 O GLY A 42 65.091 7.438 -3.913 1.00 0.00 O ATOM 0 H GLY A 42 66.812 4.826 -5.883 1.00 0.00 H new ATOM 0 HA2 GLY A 42 65.048 4.953 -4.389 1.00 0.00 H new ATOM 0 HA3 GLY A 42 66.134 4.615 -3.055 1.00 0.00 H new ATOM 218 N HIS A 43 67.028 7.155 -2.871 1.00 0.00 N ATOM 219 CA HIS A 43 67.077 8.572 -2.393 1.00 0.00 C ATOM 220 C HIS A 43 68.205 9.338 -3.096 1.00 0.00 C ATOM 221 O HIS A 43 69.357 8.948 -3.033 1.00 0.00 O ATOM 222 CB HIS A 43 67.354 8.472 -0.892 1.00 0.00 C ATOM 223 CG HIS A 43 67.324 9.800 -0.186 1.00 0.00 C ATOM 224 ND1 HIS A 43 66.165 10.554 -0.083 1.00 0.00 N ATOM 225 CD2 HIS A 43 68.299 10.519 0.456 1.00 0.00 C ATOM 226 CE1 HIS A 43 66.471 11.673 0.599 1.00 0.00 C ATOM 227 NE2 HIS A 43 67.758 11.703 0.952 1.00 0.00 N ATOM 0 H HIS A 43 67.835 6.589 -2.610 1.00 0.00 H new ATOM 0 HA HIS A 43 66.153 9.109 -2.606 1.00 0.00 H new ATOM 0 HB2 HIS A 43 66.616 7.811 -0.438 1.00 0.00 H new ATOM 0 HB3 HIS A 43 68.330 8.011 -0.741 1.00 0.00 H new ATOM 0 HD2 HIS A 43 69.330 10.214 0.561 1.00 0.00 H new ATOM 0 HE1 HIS A 43 65.761 12.453 0.833 1.00 0.00 H new ATOM 0 HE2 HIS A 43 68.241 12.435 1.473 1.00 0.00 H new ATOM 235 N CYS A 44 67.867 10.421 -3.760 1.00 0.00 N ATOM 236 CA CYS A 44 68.903 11.300 -4.385 1.00 0.00 C ATOM 237 C CYS A 44 68.532 12.776 -4.144 1.00 0.00 C ATOM 238 O CYS A 44 67.375 13.126 -4.291 1.00 0.00 O ATOM 239 CB CYS A 44 68.851 10.961 -5.883 1.00 0.00 C ATOM 240 SG CYS A 44 70.482 11.195 -6.637 1.00 0.00 S ATOM 0 H CYS A 44 66.906 10.734 -3.895 1.00 0.00 H new ATOM 0 HA CYS A 44 69.900 11.146 -3.972 1.00 0.00 H new ATOM 0 HB2 CYS A 44 68.525 9.930 -6.018 1.00 0.00 H new ATOM 0 HB3 CYS A 44 68.118 11.595 -6.381 1.00 0.00 H new ATOM 245 N PRO A 45 69.503 13.611 -3.781 1.00 0.00 N ATOM 246 CA PRO A 45 69.182 15.007 -3.347 1.00 0.00 C ATOM 247 C PRO A 45 68.482 15.790 -4.470 1.00 0.00 C ATOM 248 O PRO A 45 68.686 15.520 -5.640 1.00 0.00 O ATOM 249 CB PRO A 45 70.548 15.623 -3.014 1.00 0.00 C ATOM 250 CG PRO A 45 71.557 14.738 -3.668 1.00 0.00 C ATOM 251 CD PRO A 45 70.957 13.363 -3.735 1.00 0.00 C ATOM 0 HA PRO A 45 68.497 15.030 -2.499 1.00 0.00 H new ATOM 0 HB2 PRO A 45 70.620 16.644 -3.389 1.00 0.00 H new ATOM 0 HB3 PRO A 45 70.706 15.668 -1.936 1.00 0.00 H new ATOM 0 HG2 PRO A 45 71.800 15.102 -4.666 1.00 0.00 H new ATOM 0 HG3 PRO A 45 72.486 14.726 -3.098 1.00 0.00 H new ATOM 0 HD2 PRO A 45 71.298 12.821 -4.617 1.00 0.00 H new ATOM 0 HD3 PRO A 45 71.233 12.764 -2.867 1.00 0.00 H new ATOM 259 N ASP A 46 67.667 16.757 -4.110 1.00 0.00 N ATOM 260 CA ASP A 46 66.817 17.479 -5.124 1.00 0.00 C ATOM 261 C ASP A 46 67.682 18.172 -6.187 1.00 0.00 C ATOM 262 O ASP A 46 67.249 18.359 -7.311 1.00 0.00 O ATOM 263 CB ASP A 46 66.019 18.523 -4.337 1.00 0.00 C ATOM 264 CG ASP A 46 65.041 17.815 -3.395 1.00 0.00 C ATOM 265 OD1 ASP A 46 65.425 17.541 -2.270 1.00 0.00 O ATOM 266 OD2 ASP A 46 63.924 17.560 -3.816 1.00 0.00 O ATOM 0 H ASP A 46 67.551 17.082 -3.150 1.00 0.00 H new ATOM 0 HA ASP A 46 66.169 16.780 -5.653 1.00 0.00 H new ATOM 0 HB2 ASP A 46 66.696 19.158 -3.765 1.00 0.00 H new ATOM 0 HB3 ASP A 46 65.475 19.173 -5.022 1.00 0.00 H new ATOM 271 N ASP A 47 68.894 18.549 -5.838 1.00 0.00 N ATOM 272 CA ASP A 47 69.784 19.270 -6.807 1.00 0.00 C ATOM 273 C ASP A 47 70.681 18.294 -7.593 1.00 0.00 C ATOM 274 O ASP A 47 71.633 18.715 -8.227 1.00 0.00 O ATOM 275 CB ASP A 47 70.626 20.239 -5.956 1.00 0.00 C ATOM 276 CG ASP A 47 71.489 19.482 -4.935 1.00 0.00 C ATOM 277 OD1 ASP A 47 71.012 19.258 -3.834 1.00 0.00 O ATOM 278 OD2 ASP A 47 72.610 19.140 -5.275 1.00 0.00 O ATOM 0 H ASP A 47 69.305 18.387 -4.919 1.00 0.00 H new ATOM 0 HA ASP A 47 69.199 19.800 -7.559 1.00 0.00 H new ATOM 0 HB2 ASP A 47 71.267 20.834 -6.606 1.00 0.00 H new ATOM 0 HB3 ASP A 47 69.968 20.934 -5.434 1.00 0.00 H new ATOM 283 N ALA A 48 70.386 17.009 -7.560 1.00 0.00 N ATOM 284 CA ALA A 48 71.303 15.998 -8.180 1.00 0.00 C ATOM 285 C ALA A 48 71.115 15.970 -9.697 1.00 0.00 C ATOM 286 O ALA A 48 70.115 16.441 -10.210 1.00 0.00 O ATOM 287 CB ALA A 48 70.914 14.647 -7.565 1.00 0.00 C ATOM 0 H ALA A 48 69.547 16.620 -7.129 1.00 0.00 H new ATOM 0 HA ALA A 48 72.350 16.236 -7.992 1.00 0.00 H new ATOM 0 HB1 ALA A 48 71.549 13.863 -7.978 1.00 0.00 H new ATOM 0 HB2 ALA A 48 71.045 14.688 -6.484 1.00 0.00 H new ATOM 0 HB3 ALA A 48 69.871 14.429 -7.796 1.00 0.00 H new ATOM 293 N ILE A 49 72.072 15.419 -10.412 1.00 0.00 N ATOM 294 CA ILE A 49 72.009 15.406 -11.910 1.00 0.00 C ATOM 295 C ILE A 49 72.127 13.958 -12.402 1.00 0.00 C ATOM 296 O ILE A 49 72.936 13.207 -11.900 1.00 0.00 O ATOM 297 CB ILE A 49 73.201 16.262 -12.393 1.00 0.00 C ATOM 298 CG1 ILE A 49 73.106 17.685 -11.824 1.00 0.00 C ATOM 299 CG2 ILE A 49 73.195 16.353 -13.926 1.00 0.00 C ATOM 300 CD1 ILE A 49 74.440 18.408 -12.021 1.00 0.00 C ATOM 0 H ILE A 49 72.900 14.974 -10.017 1.00 0.00 H new ATOM 0 HA ILE A 49 71.072 15.807 -12.295 1.00 0.00 H new ATOM 0 HB ILE A 49 74.120 15.788 -12.047 1.00 0.00 H new ATOM 0 HG12 ILE A 49 72.307 18.234 -12.322 1.00 0.00 H new ATOM 0 HG13 ILE A 49 72.854 17.647 -10.764 1.00 0.00 H new ATOM 0 HG21 ILE A 49 74.039 16.958 -14.258 1.00 0.00 H new ATOM 0 HG22 ILE A 49 73.277 15.352 -14.350 1.00 0.00 H new ATOM 0 HG23 ILE A 49 72.265 16.813 -14.260 1.00 0.00 H new ATOM 0 HD11 ILE A 49 74.370 19.418 -11.616 1.00 0.00 H new ATOM 0 HD12 ILE A 49 75.229 17.863 -11.503 1.00 0.00 H new ATOM 0 HD13 ILE A 49 74.673 18.459 -13.085 1.00 0.00 H new ATOM 312 N ASN A 50 71.312 13.579 -13.371 1.00 0.00 N ATOM 313 CA ASN A 50 71.260 12.165 -13.907 1.00 0.00 C ATOM 314 C ASN A 50 71.430 11.090 -12.810 1.00 0.00 C ATOM 315 O ASN A 50 72.141 10.116 -12.986 1.00 0.00 O ATOM 316 CB ASN A 50 72.360 12.074 -14.982 1.00 0.00 C ATOM 317 CG ASN A 50 73.755 12.266 -14.378 1.00 0.00 C ATOM 318 OD1 ASN A 50 74.226 11.432 -13.631 1.00 0.00 O ATOM 319 ND2 ASN A 50 74.444 13.334 -14.680 1.00 0.00 N ATOM 0 H ASN A 50 70.658 14.214 -13.829 1.00 0.00 H new ATOM 0 HA ASN A 50 70.276 11.959 -14.327 1.00 0.00 H new ATOM 0 HB2 ASN A 50 72.307 11.104 -15.476 1.00 0.00 H new ATOM 0 HB3 ASN A 50 72.186 12.831 -15.746 1.00 0.00 H new ATOM 0 HD21 ASN A 50 75.377 13.467 -14.289 1.00 0.00 H new ATOM 0 HD22 ASN A 50 74.049 14.035 -15.307 1.00 0.00 H new ATOM 326 N ASN A 51 70.772 11.277 -11.680 1.00 0.00 N ATOM 327 CA ASN A 51 70.871 10.318 -10.521 1.00 0.00 C ATOM 328 C ASN A 51 72.333 10.108 -10.087 1.00 0.00 C ATOM 329 O ASN A 51 72.757 8.992 -9.826 1.00 0.00 O ATOM 330 CB ASN A 51 70.237 9.000 -11.000 1.00 0.00 C ATOM 331 CG ASN A 51 68.746 9.218 -11.269 1.00 0.00 C ATOM 332 OD1 ASN A 51 68.259 8.908 -12.339 1.00 0.00 O ATOM 333 ND2 ASN A 51 67.997 9.744 -10.340 1.00 0.00 N ATOM 0 H ASN A 51 70.157 12.073 -11.510 1.00 0.00 H new ATOM 0 HA ASN A 51 70.353 10.709 -9.645 1.00 0.00 H new ATOM 0 HB2 ASN A 51 70.734 8.653 -11.906 1.00 0.00 H new ATOM 0 HB3 ASN A 51 70.372 8.224 -10.246 1.00 0.00 H new ATOM 0 HD21 ASN A 51 67.003 9.895 -10.511 1.00 0.00 H new ATOM 0 HD22 ASN A 51 68.405 10.004 -9.442 1.00 0.00 H new ATOM 340 N THR A 52 73.097 11.174 -10.011 1.00 0.00 N ATOM 341 CA THR A 52 74.470 11.095 -9.414 1.00 0.00 C ATOM 342 C THR A 52 74.746 12.330 -8.550 1.00 0.00 C ATOM 343 O THR A 52 74.082 13.345 -8.684 1.00 0.00 O ATOM 344 CB THR A 52 75.437 11.056 -10.601 1.00 0.00 C ATOM 345 OG1 THR A 52 75.224 12.195 -11.421 1.00 0.00 O ATOM 346 CG2 THR A 52 75.211 9.781 -11.420 1.00 0.00 C ATOM 0 H THR A 52 72.826 12.101 -10.339 1.00 0.00 H new ATOM 0 HA THR A 52 74.580 10.220 -8.774 1.00 0.00 H new ATOM 0 HB THR A 52 76.462 11.061 -10.229 1.00 0.00 H new ATOM 0 HG1 THR A 52 74.534 11.994 -12.088 1.00 0.00 H new ATOM 0 HG21 THR A 52 75.903 9.762 -12.262 1.00 0.00 H new ATOM 0 HG22 THR A 52 75.382 8.908 -10.790 1.00 0.00 H new ATOM 0 HG23 THR A 52 74.187 9.764 -11.792 1.00 0.00 H new ATOM 354 N CYS A 53 75.722 12.241 -7.672 1.00 0.00 N ATOM 355 CA CYS A 53 76.092 13.407 -6.808 1.00 0.00 C ATOM 356 C CYS A 53 77.618 13.545 -6.713 1.00 0.00 C ATOM 357 O CYS A 53 78.347 12.619 -7.017 1.00 0.00 O ATOM 358 CB CYS A 53 75.459 13.142 -5.426 1.00 0.00 C ATOM 359 SG CYS A 53 76.056 11.583 -4.698 1.00 0.00 S ATOM 0 H CYS A 53 76.281 11.402 -7.518 1.00 0.00 H new ATOM 0 HA CYS A 53 75.725 14.346 -7.223 1.00 0.00 H new ATOM 0 HB2 CYS A 53 75.691 13.969 -4.755 1.00 0.00 H new ATOM 0 HB3 CYS A 53 74.374 13.106 -5.524 1.00 0.00 H new ATOM 364 N ILE A 54 78.086 14.696 -6.289 1.00 0.00 N ATOM 365 CA ILE A 54 79.559 14.974 -6.262 1.00 0.00 C ATOM 366 C ILE A 54 80.026 15.065 -4.803 1.00 0.00 C ATOM 367 O ILE A 54 79.419 15.750 -3.998 1.00 0.00 O ATOM 368 CB ILE A 54 79.732 16.324 -6.993 1.00 0.00 C ATOM 369 CG1 ILE A 54 79.224 16.215 -8.438 1.00 0.00 C ATOM 370 CG2 ILE A 54 81.213 16.726 -7.031 1.00 0.00 C ATOM 371 CD1 ILE A 54 79.067 17.615 -9.035 1.00 0.00 C ATOM 0 H ILE A 54 77.503 15.464 -5.956 1.00 0.00 H new ATOM 0 HA ILE A 54 80.150 14.194 -6.742 1.00 0.00 H new ATOM 0 HB ILE A 54 79.158 17.075 -6.451 1.00 0.00 H new ATOM 0 HG12 ILE A 54 79.922 15.630 -9.036 1.00 0.00 H new ATOM 0 HG13 ILE A 54 78.269 15.690 -8.460 1.00 0.00 H new ATOM 0 HG21 ILE A 54 81.318 17.679 -7.549 1.00 0.00 H new ATOM 0 HG22 ILE A 54 81.590 16.823 -6.013 1.00 0.00 H new ATOM 0 HG23 ILE A 54 81.784 15.962 -7.558 1.00 0.00 H new ATOM 0 HD11 ILE A 54 78.706 17.535 -10.061 1.00 0.00 H new ATOM 0 HD12 ILE A 54 78.352 18.185 -8.442 1.00 0.00 H new ATOM 0 HD13 ILE A 54 80.031 18.124 -9.028 1.00 0.00 H new ATOM 383 N THR A 55 81.099 14.382 -4.467 1.00 0.00 N ATOM 384 CA THR A 55 81.595 14.380 -3.052 1.00 0.00 C ATOM 385 C THR A 55 83.128 14.418 -3.007 1.00 0.00 C ATOM 386 O THR A 55 83.793 13.984 -3.932 1.00 0.00 O ATOM 387 CB THR A 55 81.052 13.081 -2.427 1.00 0.00 C ATOM 388 OG1 THR A 55 81.482 12.998 -1.076 1.00 0.00 O ATOM 389 CG2 THR A 55 81.549 11.842 -3.192 1.00 0.00 C ATOM 0 H THR A 55 81.654 13.824 -5.116 1.00 0.00 H new ATOM 0 HA THR A 55 81.255 15.259 -2.505 1.00 0.00 H new ATOM 0 HB THR A 55 79.964 13.104 -2.481 1.00 0.00 H new ATOM 0 HG1 THR A 55 81.046 12.236 -0.640 1.00 0.00 H new ATOM 0 HG21 THR A 55 81.148 10.942 -2.726 1.00 0.00 H new ATOM 0 HG22 THR A 55 81.213 11.895 -4.228 1.00 0.00 H new ATOM 0 HG23 THR A 55 82.638 11.810 -3.165 1.00 0.00 H new ATOM 397 N ASN A 56 83.681 14.940 -1.935 1.00 0.00 N ATOM 398 CA ASN A 56 85.148 14.778 -1.669 1.00 0.00 C ATOM 399 C ASN A 56 85.387 13.793 -0.513 1.00 0.00 C ATOM 400 O ASN A 56 86.373 13.897 0.195 1.00 0.00 O ATOM 401 CB ASN A 56 85.680 16.183 -1.324 1.00 0.00 C ATOM 402 CG ASN A 56 84.944 16.779 -0.113 1.00 0.00 C ATOM 403 OD1 ASN A 56 84.812 16.140 0.910 1.00 0.00 O ATOM 404 ND2 ASN A 56 84.461 17.990 -0.192 1.00 0.00 N ATOM 0 H ASN A 56 83.175 15.475 -1.229 1.00 0.00 H new ATOM 0 HA ASN A 56 85.666 14.367 -2.535 1.00 0.00 H new ATOM 0 HB2 ASN A 56 86.748 16.128 -1.112 1.00 0.00 H new ATOM 0 HB3 ASN A 56 85.560 16.841 -2.185 1.00 0.00 H new ATOM 0 HD21 ASN A 56 83.973 18.398 0.606 1.00 0.00 H new ATOM 0 HD22 ASN A 56 84.571 18.528 -1.051 1.00 0.00 H new ATOM 411 N GLY A 57 84.490 12.849 -0.323 1.00 0.00 N ATOM 412 CA GLY A 57 84.692 11.781 0.706 1.00 0.00 C ATOM 413 C GLY A 57 84.717 10.415 0.016 1.00 0.00 C ATOM 414 O GLY A 57 85.742 9.991 -0.488 1.00 0.00 O ATOM 0 H GLY A 57 83.617 12.775 -0.845 1.00 0.00 H new ATOM 0 HA2 GLY A 57 85.626 11.948 1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 57 83.891 11.814 1.444 1.00 0.00 H new ATOM 418 N HIS A 58 83.594 9.731 -0.002 1.00 0.00 N ATOM 419 CA HIS A 58 83.514 8.399 -0.684 1.00 0.00 C ATOM 420 C HIS A 58 82.095 8.156 -1.200 1.00 0.00 C ATOM 421 O HIS A 58 81.183 8.903 -0.893 1.00 0.00 O ATOM 422 CB HIS A 58 83.869 7.370 0.394 1.00 0.00 C ATOM 423 CG HIS A 58 85.248 7.548 0.971 1.00 0.00 C ATOM 424 ND1 HIS A 58 85.488 8.347 2.079 1.00 0.00 N ATOM 425 CD2 HIS A 58 86.469 7.042 0.602 1.00 0.00 C ATOM 426 CE1 HIS A 58 86.807 8.301 2.333 1.00 0.00 C ATOM 427 NE2 HIS A 58 87.452 7.520 1.464 1.00 0.00 N ATOM 0 H HIS A 58 82.724 10.042 0.430 1.00 0.00 H new ATOM 0 HA HIS A 58 84.185 8.338 -1.541 1.00 0.00 H new ATOM 0 HB2 HIS A 58 83.137 7.434 1.199 1.00 0.00 H new ATOM 0 HB3 HIS A 58 83.789 6.370 -0.031 1.00 0.00 H new ATOM 0 HD2 HIS A 58 86.641 6.375 -0.230 1.00 0.00 H new ATOM 0 HE1 HIS A 58 87.287 8.832 3.142 1.00 0.00 H new ATOM 0 HE2 HIS A 58 88.451 7.317 1.437 1.00 0.00 H new ATOM 435 N CYS A 59 81.909 7.116 -1.982 1.00 0.00 N ATOM 436 CA CYS A 59 80.526 6.672 -2.353 1.00 0.00 C ATOM 437 C CYS A 59 80.082 5.582 -1.382 1.00 0.00 C ATOM 438 O CYS A 59 80.872 4.723 -1.022 1.00 0.00 O ATOM 439 CB CYS A 59 80.609 6.100 -3.778 1.00 0.00 C ATOM 440 SG CYS A 59 81.232 7.333 -4.961 1.00 0.00 S ATOM 0 H CYS A 59 82.661 6.553 -2.381 1.00 0.00 H new ATOM 0 HA CYS A 59 79.812 7.495 -2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 59 81.263 5.228 -3.783 1.00 0.00 H new ATOM 0 HB3 CYS A 59 79.622 5.760 -4.092 1.00 0.00 H new ATOM 445 N PHE A 60 78.838 5.611 -0.956 1.00 0.00 N ATOM 446 CA PHE A 60 78.344 4.586 0.016 1.00 0.00 C ATOM 447 C PHE A 60 77.006 3.997 -0.457 1.00 0.00 C ATOM 448 O PHE A 60 76.257 4.644 -1.170 1.00 0.00 O ATOM 449 CB PHE A 60 78.216 5.328 1.363 1.00 0.00 C ATOM 450 CG PHE A 60 76.993 6.218 1.514 1.00 0.00 C ATOM 451 CD1 PHE A 60 75.784 5.674 2.050 1.00 0.00 C ATOM 452 CD2 PHE A 60 77.044 7.593 1.123 1.00 0.00 C ATOM 453 CE1 PHE A 60 74.629 6.501 2.194 1.00 0.00 C ATOM 454 CE2 PHE A 60 75.887 8.420 1.268 1.00 0.00 C ATOM 455 CZ PHE A 60 74.680 7.875 1.804 1.00 0.00 C ATOM 0 H PHE A 60 78.145 6.303 -1.242 1.00 0.00 H new ATOM 0 HA PHE A 60 79.021 3.737 0.108 1.00 0.00 H new ATOM 0 HB2 PHE A 60 78.205 4.589 2.164 1.00 0.00 H new ATOM 0 HB3 PHE A 60 79.107 5.940 1.506 1.00 0.00 H new ATOM 0 HD1 PHE A 60 75.744 4.636 2.346 1.00 0.00 H new ATOM 0 HD2 PHE A 60 77.956 8.006 0.718 1.00 0.00 H new ATOM 0 HE1 PHE A 60 73.716 6.088 2.598 1.00 0.00 H new ATOM 0 HE2 PHE A 60 75.925 9.458 0.972 1.00 0.00 H new ATOM 0 HZ PHE A 60 73.807 8.501 1.914 1.00 0.00 H new ATOM 465 N ALA A 61 76.717 2.781 -0.057 1.00 0.00 N ATOM 466 CA ALA A 61 75.388 2.165 -0.350 1.00 0.00 C ATOM 467 C ALA A 61 75.062 1.126 0.725 1.00 0.00 C ATOM 468 O ALA A 61 75.909 0.336 1.103 1.00 0.00 O ATOM 469 CB ALA A 61 75.546 1.499 -1.717 1.00 0.00 C ATOM 0 H ALA A 61 77.356 2.183 0.467 1.00 0.00 H new ATOM 0 HA ALA A 61 74.578 2.894 -0.355 1.00 0.00 H new ATOM 0 HB1 ALA A 61 74.607 1.023 -2.001 1.00 0.00 H new ATOM 0 HB2 ALA A 61 75.811 2.251 -2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 61 76.333 0.747 -1.666 1.00 0.00 H new ATOM 475 N ILE A 62 73.842 1.124 1.209 1.00 0.00 N ATOM 476 CA ILE A 62 73.502 0.329 2.431 1.00 0.00 C ATOM 477 C ILE A 62 72.202 -0.464 2.211 1.00 0.00 C ATOM 478 O ILE A 62 71.324 -0.037 1.482 1.00 0.00 O ATOM 479 CB ILE A 62 73.371 1.369 3.565 1.00 0.00 C ATOM 480 CG1 ILE A 62 73.102 0.657 4.894 1.00 0.00 C ATOM 481 CG2 ILE A 62 72.231 2.359 3.278 1.00 0.00 C ATOM 482 CD1 ILE A 62 73.340 1.630 6.050 1.00 0.00 C ATOM 0 H ILE A 62 73.062 1.643 0.806 1.00 0.00 H new ATOM 0 HA ILE A 62 74.261 -0.415 2.674 1.00 0.00 H new ATOM 0 HB ILE A 62 74.307 1.925 3.625 1.00 0.00 H new ATOM 0 HG12 ILE A 62 72.077 0.288 4.920 1.00 0.00 H new ATOM 0 HG13 ILE A 62 73.755 -0.210 4.993 1.00 0.00 H new ATOM 0 HG21 ILE A 62 72.161 3.080 4.093 1.00 0.00 H new ATOM 0 HG22 ILE A 62 72.432 2.885 2.344 1.00 0.00 H new ATOM 0 HG23 ILE A 62 71.290 1.816 3.193 1.00 0.00 H new ATOM 0 HD11 ILE A 62 73.149 1.124 6.996 1.00 0.00 H new ATOM 0 HD12 ILE A 62 74.373 1.977 6.026 1.00 0.00 H new ATOM 0 HD13 ILE A 62 72.668 2.483 5.952 1.00 0.00 H new ATOM 494 N ILE A 63 72.096 -1.610 2.843 1.00 0.00 N ATOM 495 CA ILE A 63 70.869 -2.457 2.721 1.00 0.00 C ATOM 496 C ILE A 63 70.473 -2.994 4.107 1.00 0.00 C ATOM 497 O ILE A 63 71.327 -3.294 4.923 1.00 0.00 O ATOM 498 CB ILE A 63 71.249 -3.590 1.742 1.00 0.00 C ATOM 499 CG1 ILE A 63 70.047 -4.511 1.516 1.00 0.00 C ATOM 500 CG2 ILE A 63 72.420 -4.421 2.288 1.00 0.00 C ATOM 501 CD1 ILE A 63 70.247 -5.306 0.224 1.00 0.00 C ATOM 0 H ILE A 63 72.820 -1.998 3.447 1.00 0.00 H new ATOM 0 HA ILE A 63 70.006 -1.906 2.349 1.00 0.00 H new ATOM 0 HB ILE A 63 71.550 -3.132 0.800 1.00 0.00 H new ATOM 0 HG12 ILE A 63 69.933 -5.191 2.360 1.00 0.00 H new ATOM 0 HG13 ILE A 63 69.131 -3.923 1.455 1.00 0.00 H new ATOM 0 HG21 ILE A 63 72.667 -5.211 1.579 1.00 0.00 H new ATOM 0 HG22 ILE A 63 73.288 -3.777 2.430 1.00 0.00 H new ATOM 0 HG23 ILE A 63 72.137 -4.865 3.243 1.00 0.00 H new ATOM 0 HD11 ILE A 63 69.391 -5.961 0.064 1.00 0.00 H new ATOM 0 HD12 ILE A 63 70.339 -4.618 -0.616 1.00 0.00 H new ATOM 0 HD13 ILE A 63 71.154 -5.906 0.303 1.00 0.00 H new ATOM 513 N GLU A 64 69.189 -3.120 4.358 1.00 0.00 N ATOM 514 CA GLU A 64 68.704 -3.465 5.730 1.00 0.00 C ATOM 515 C GLU A 64 67.391 -4.247 5.640 1.00 0.00 C ATOM 516 O GLU A 64 66.560 -3.969 4.793 1.00 0.00 O ATOM 517 CB GLU A 64 68.483 -2.124 6.434 1.00 0.00 C ATOM 518 CG GLU A 64 69.830 -1.519 6.834 1.00 0.00 C ATOM 519 CD GLU A 64 69.596 -0.288 7.712 1.00 0.00 C ATOM 520 OE1 GLU A 64 69.171 0.723 7.178 1.00 0.00 O ATOM 521 OE2 GLU A 64 69.846 -0.377 8.902 1.00 0.00 O ATOM 0 H GLU A 64 68.452 -2.997 3.663 1.00 0.00 H new ATOM 0 HA GLU A 64 69.415 -4.090 6.271 1.00 0.00 H new ATOM 0 HB2 GLU A 64 67.949 -1.440 5.774 1.00 0.00 H new ATOM 0 HB3 GLU A 64 67.861 -2.265 7.318 1.00 0.00 H new ATOM 0 HG2 GLU A 64 70.426 -2.256 7.373 1.00 0.00 H new ATOM 0 HG3 GLU A 64 70.395 -1.242 5.944 1.00 0.00 H new ATOM 528 N GLU A 65 67.209 -5.215 6.509 1.00 0.00 N ATOM 529 CA GLU A 65 65.972 -6.055 6.483 1.00 0.00 C ATOM 530 C GLU A 65 65.001 -5.596 7.578 1.00 0.00 C ATOM 531 O GLU A 65 65.313 -5.660 8.754 1.00 0.00 O ATOM 532 CB GLU A 65 66.477 -7.479 6.753 1.00 0.00 C ATOM 533 CG GLU A 65 65.326 -8.491 6.642 1.00 0.00 C ATOM 534 CD GLU A 65 64.643 -8.685 8.004 1.00 0.00 C ATOM 535 OE1 GLU A 65 65.321 -8.591 9.016 1.00 0.00 O ATOM 536 OE2 GLU A 65 63.450 -8.937 8.009 1.00 0.00 O ATOM 0 H GLU A 65 67.874 -5.460 7.243 1.00 0.00 H new ATOM 0 HA GLU A 65 65.429 -5.986 5.541 1.00 0.00 H new ATOM 0 HB2 GLU A 65 67.262 -7.733 6.041 1.00 0.00 H new ATOM 0 HB3 GLU A 65 66.920 -7.531 7.748 1.00 0.00 H new ATOM 0 HG2 GLU A 65 64.597 -8.142 5.910 1.00 0.00 H new ATOM 0 HG3 GLU A 65 65.708 -9.446 6.281 1.00 0.00 H new ATOM 543 N ASP A 66 63.831 -5.140 7.187 1.00 0.00 N ATOM 544 CA ASP A 66 62.852 -4.577 8.176 1.00 0.00 C ATOM 545 C ASP A 66 61.984 -5.693 8.769 1.00 0.00 C ATOM 546 O ASP A 66 62.072 -6.834 8.358 1.00 0.00 O ATOM 547 CB ASP A 66 61.996 -3.559 7.399 1.00 0.00 C ATOM 548 CG ASP A 66 61.256 -4.202 6.208 1.00 0.00 C ATOM 549 OD1 ASP A 66 61.272 -5.418 6.084 1.00 0.00 O ATOM 550 OD2 ASP A 66 60.680 -3.455 5.433 1.00 0.00 O ATOM 0 H ASP A 66 63.511 -5.134 6.219 1.00 0.00 H new ATOM 0 HA ASP A 66 63.359 -4.100 9.014 1.00 0.00 H new ATOM 0 HB2 ASP A 66 61.269 -3.109 8.075 1.00 0.00 H new ATOM 0 HB3 ASP A 66 62.634 -2.754 7.035 1.00 0.00 H new ATOM 555 N ASP A 67 61.143 -5.361 9.723 1.00 0.00 N ATOM 556 CA ASP A 67 60.355 -6.410 10.465 1.00 0.00 C ATOM 557 C ASP A 67 59.446 -7.225 9.525 1.00 0.00 C ATOM 558 O ASP A 67 58.993 -8.296 9.889 1.00 0.00 O ATOM 559 CB ASP A 67 59.518 -5.659 11.520 1.00 0.00 C ATOM 560 CG ASP A 67 58.591 -4.631 10.856 1.00 0.00 C ATOM 561 OD1 ASP A 67 59.103 -3.726 10.217 1.00 0.00 O ATOM 562 OD2 ASP A 67 57.387 -4.769 10.999 1.00 0.00 O ATOM 0 H ASP A 67 60.965 -4.403 10.024 1.00 0.00 H new ATOM 0 HA ASP A 67 61.028 -7.132 10.927 1.00 0.00 H new ATOM 0 HB2 ASP A 67 58.925 -6.371 12.094 1.00 0.00 H new ATOM 0 HB3 ASP A 67 60.180 -5.155 12.224 1.00 0.00 H new ATOM 567 N GLN A 68 59.177 -6.730 8.333 1.00 0.00 N ATOM 568 CA GLN A 68 58.325 -7.493 7.359 1.00 0.00 C ATOM 569 C GLN A 68 59.174 -8.364 6.413 1.00 0.00 C ATOM 570 O GLN A 68 58.634 -9.192 5.700 1.00 0.00 O ATOM 571 CB GLN A 68 57.571 -6.425 6.565 1.00 0.00 C ATOM 572 CG GLN A 68 56.511 -5.777 7.458 1.00 0.00 C ATOM 573 CD GLN A 68 55.702 -4.769 6.640 1.00 0.00 C ATOM 574 OE1 GLN A 68 54.813 -5.142 5.901 1.00 0.00 O ATOM 575 NE2 GLN A 68 55.973 -3.496 6.742 1.00 0.00 N ATOM 0 H GLN A 68 59.513 -5.828 7.994 1.00 0.00 H new ATOM 0 HA GLN A 68 57.656 -8.179 7.878 1.00 0.00 H new ATOM 0 HB2 GLN A 68 58.267 -5.669 6.201 1.00 0.00 H new ATOM 0 HB3 GLN A 68 57.100 -6.872 5.690 1.00 0.00 H new ATOM 0 HG2 GLN A 68 55.851 -6.540 7.870 1.00 0.00 H new ATOM 0 HG3 GLN A 68 56.987 -5.278 8.302 1.00 0.00 H new ATOM 0 HE21 GLN A 68 56.719 -3.182 7.362 1.00 0.00 H new ATOM 0 HE22 GLN A 68 55.438 -2.816 6.202 1.00 0.00 H new ATOM 584 N GLY A 69 60.481 -8.187 6.398 1.00 0.00 N ATOM 585 CA GLY A 69 61.364 -9.038 5.537 1.00 0.00 C ATOM 586 C GLY A 69 61.574 -8.397 4.156 1.00 0.00 C ATOM 587 O GLY A 69 61.921 -9.084 3.210 1.00 0.00 O ATOM 0 H GLY A 69 60.972 -7.484 6.950 1.00 0.00 H new ATOM 0 HA2 GLY A 69 62.328 -9.179 6.026 1.00 0.00 H new ATOM 0 HA3 GLY A 69 60.919 -10.026 5.419 1.00 0.00 H new ATOM 591 N GLU A 70 61.368 -7.100 4.028 1.00 0.00 N ATOM 592 CA GLU A 70 61.747 -6.385 2.771 1.00 0.00 C ATOM 593 C GLU A 70 63.120 -5.730 2.939 1.00 0.00 C ATOM 594 O GLU A 70 63.428 -5.202 3.993 1.00 0.00 O ATOM 595 CB GLU A 70 60.666 -5.317 2.577 1.00 0.00 C ATOM 596 CG GLU A 70 59.329 -5.992 2.263 1.00 0.00 C ATOM 597 CD GLU A 70 58.264 -4.924 2.000 1.00 0.00 C ATOM 598 OE1 GLU A 70 58.560 -3.981 1.284 1.00 0.00 O ATOM 599 OE2 GLU A 70 57.169 -5.068 2.519 1.00 0.00 O ATOM 0 H GLU A 70 60.951 -6.509 4.747 1.00 0.00 H new ATOM 0 HA GLU A 70 61.811 -7.057 1.915 1.00 0.00 H new ATOM 0 HB2 GLU A 70 60.575 -4.709 3.477 1.00 0.00 H new ATOM 0 HB3 GLU A 70 60.945 -4.645 1.765 1.00 0.00 H new ATOM 0 HG2 GLU A 70 59.432 -6.639 1.392 1.00 0.00 H new ATOM 0 HG3 GLU A 70 59.025 -6.625 3.096 1.00 0.00 H new ATOM 606 N THR A 71 63.937 -5.770 1.911 1.00 0.00 N ATOM 607 CA THR A 71 65.271 -5.094 1.965 1.00 0.00 C ATOM 608 C THR A 71 65.181 -3.693 1.358 1.00 0.00 C ATOM 609 O THR A 71 64.742 -3.529 0.233 1.00 0.00 O ATOM 610 CB THR A 71 66.213 -5.974 1.134 1.00 0.00 C ATOM 611 OG1 THR A 71 65.572 -6.358 -0.074 1.00 0.00 O ATOM 612 CG2 THR A 71 66.586 -7.220 1.938 1.00 0.00 C ATOM 0 H THR A 71 63.734 -6.246 1.032 1.00 0.00 H new ATOM 0 HA THR A 71 65.624 -4.979 2.990 1.00 0.00 H new ATOM 0 HB THR A 71 67.116 -5.412 0.895 1.00 0.00 H new ATOM 0 HG1 THR A 71 65.026 -5.615 -0.405 1.00 0.00 H new ATOM 0 HG21 THR A 71 67.256 -7.846 1.349 1.00 0.00 H new ATOM 0 HG22 THR A 71 67.086 -6.922 2.860 1.00 0.00 H new ATOM 0 HG23 THR A 71 65.683 -7.781 2.180 1.00 0.00 H new ATOM 620 N THR A 72 65.594 -2.689 2.101 1.00 0.00 N ATOM 621 CA THR A 72 65.590 -1.289 1.574 1.00 0.00 C ATOM 622 C THR A 72 66.983 -0.908 1.070 1.00 0.00 C ATOM 623 O THR A 72 67.917 -0.792 1.844 1.00 0.00 O ATOM 624 CB THR A 72 65.192 -0.413 2.764 1.00 0.00 C ATOM 625 OG1 THR A 72 65.955 -0.782 3.905 1.00 0.00 O ATOM 626 CG2 THR A 72 63.703 -0.600 3.058 1.00 0.00 C ATOM 0 H THR A 72 65.936 -2.784 3.057 1.00 0.00 H new ATOM 0 HA THR A 72 64.905 -1.169 0.735 1.00 0.00 H new ATOM 0 HB THR A 72 65.386 0.633 2.526 1.00 0.00 H new ATOM 0 HG1 THR A 72 66.905 -0.814 3.667 1.00 0.00 H new ATOM 0 HG21 THR A 72 63.418 0.024 3.906 1.00 0.00 H new ATOM 0 HG22 THR A 72 63.120 -0.311 2.183 1.00 0.00 H new ATOM 0 HG23 THR A 72 63.507 -1.646 3.295 1.00 0.00 H new ATOM 634 N LEU A 73 67.119 -0.716 -0.223 1.00 0.00 N ATOM 635 CA LEU A 73 68.443 -0.344 -0.813 1.00 0.00 C ATOM 636 C LEU A 73 68.515 1.166 -1.051 1.00 0.00 C ATOM 637 O LEU A 73 67.651 1.736 -1.694 1.00 0.00 O ATOM 638 CB LEU A 73 68.510 -1.098 -2.144 1.00 0.00 C ATOM 639 CG LEU A 73 68.768 -2.584 -1.881 1.00 0.00 C ATOM 640 CD1 LEU A 73 67.448 -3.287 -1.561 1.00 0.00 C ATOM 641 CD2 LEU A 73 69.394 -3.220 -3.125 1.00 0.00 C ATOM 0 H LEU A 73 66.360 -0.803 -0.899 1.00 0.00 H new ATOM 0 HA LEU A 73 69.273 -0.601 -0.154 1.00 0.00 H new ATOM 0 HB2 LEU A 73 67.576 -0.972 -2.692 1.00 0.00 H new ATOM 0 HB3 LEU A 73 69.303 -0.686 -2.767 1.00 0.00 H new ATOM 0 HG LEU A 73 69.448 -2.688 -1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 73 67.635 -4.345 -1.374 1.00 0.00 H new ATOM 0 HD12 LEU A 73 67.001 -2.836 -0.675 1.00 0.00 H new ATOM 0 HD13 LEU A 73 66.766 -3.183 -2.405 1.00 0.00 H new ATOM 0 HD21 LEU A 73 69.578 -4.278 -2.939 1.00 0.00 H new ATOM 0 HD22 LEU A 73 68.714 -3.113 -3.970 1.00 0.00 H new ATOM 0 HD23 LEU A 73 70.337 -2.722 -3.353 1.00 0.00 H new ATOM 653 N ALA A 74 69.541 1.808 -0.536 1.00 0.00 N ATOM 654 CA ALA A 74 69.729 3.273 -0.774 1.00 0.00 C ATOM 655 C ALA A 74 71.220 3.615 -0.847 1.00 0.00 C ATOM 656 O ALA A 74 72.028 3.014 -0.163 1.00 0.00 O ATOM 657 CB ALA A 74 69.082 3.956 0.432 1.00 0.00 C ATOM 0 H ALA A 74 70.260 1.374 0.043 1.00 0.00 H new ATOM 0 HA ALA A 74 69.285 3.597 -1.715 1.00 0.00 H new ATOM 0 HB1 ALA A 74 69.178 5.037 0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 74 68.026 3.688 0.479 1.00 0.00 H new ATOM 0 HB3 ALA A 74 69.580 3.630 1.345 1.00 0.00 H new ATOM 663 N SER A 75 71.580 4.572 -1.673 1.00 0.00 N ATOM 664 CA SER A 75 73.010 5.000 -1.785 1.00 0.00 C ATOM 665 C SER A 75 73.084 6.512 -2.007 1.00 0.00 C ATOM 666 O SER A 75 72.084 7.144 -2.302 1.00 0.00 O ATOM 667 CB SER A 75 73.565 4.243 -2.991 1.00 0.00 C ATOM 668 OG SER A 75 72.894 4.675 -4.167 1.00 0.00 O ATOM 0 H SER A 75 70.935 5.079 -2.280 1.00 0.00 H new ATOM 0 HA SER A 75 73.581 4.783 -0.882 1.00 0.00 H new ATOM 0 HB2 SER A 75 74.636 4.420 -3.084 1.00 0.00 H new ATOM 0 HB3 SER A 75 73.430 3.170 -2.855 1.00 0.00 H new ATOM 0 HG SER A 75 73.249 4.192 -4.942 1.00 0.00 H new ATOM 674 N GLY A 76 74.258 7.088 -1.864 1.00 0.00 N ATOM 675 CA GLY A 76 74.408 8.568 -2.030 1.00 0.00 C ATOM 676 C GLY A 76 75.855 8.990 -1.754 1.00 0.00 C ATOM 677 O GLY A 76 76.753 8.166 -1.715 1.00 0.00 O ATOM 0 H GLY A 76 75.120 6.592 -1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 76 74.124 8.858 -3.042 1.00 0.00 H new ATOM 0 HA3 GLY A 76 73.734 9.087 -1.349 1.00 0.00 H new ATOM 681 N CYS A 77 76.072 10.274 -1.557 1.00 0.00 N ATOM 682 CA CYS A 77 77.461 10.811 -1.397 1.00 0.00 C ATOM 683 C CYS A 77 77.814 10.934 0.089 1.00 0.00 C ATOM 684 O CYS A 77 77.045 11.467 0.871 1.00 0.00 O ATOM 685 CB CYS A 77 77.425 12.202 -2.049 1.00 0.00 C ATOM 686 SG CYS A 77 77.815 12.075 -3.815 1.00 0.00 S ATOM 0 H CYS A 77 75.335 10.977 -1.500 1.00 0.00 H new ATOM 0 HA CYS A 77 78.208 10.161 -1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 77 76.439 12.648 -1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 77 78.141 12.861 -1.557 1.00 0.00 H new ATOM 691 N MET A 78 78.971 10.442 0.475 1.00 0.00 N ATOM 692 CA MET A 78 79.443 10.598 1.886 1.00 0.00 C ATOM 693 C MET A 78 80.429 11.767 1.987 1.00 0.00 C ATOM 694 O MET A 78 81.441 11.785 1.310 1.00 0.00 O ATOM 695 CB MET A 78 80.146 9.280 2.219 1.00 0.00 C ATOM 696 CG MET A 78 80.459 9.231 3.717 1.00 0.00 C ATOM 697 SD MET A 78 81.452 7.759 4.077 1.00 0.00 S ATOM 698 CE MET A 78 80.126 6.539 3.907 1.00 0.00 C ATOM 0 H MET A 78 79.612 9.935 -0.135 1.00 0.00 H new ATOM 0 HA MET A 78 78.623 10.809 2.573 1.00 0.00 H new ATOM 0 HB2 MET A 78 79.512 8.438 1.942 1.00 0.00 H new ATOM 0 HB3 MET A 78 81.066 9.191 1.642 1.00 0.00 H new ATOM 0 HG2 MET A 78 80.999 10.129 4.016 1.00 0.00 H new ATOM 0 HG3 MET A 78 79.534 9.208 4.292 1.00 0.00 H new ATOM 0 HE1 MET A 78 79.991 6.014 4.853 1.00 0.00 H new ATOM 0 HE2 MET A 78 79.199 7.045 3.637 1.00 0.00 H new ATOM 0 HE3 MET A 78 80.388 5.822 3.129 1.00 0.00 H new ATOM 708 N LYS A 79 80.133 12.734 2.828 1.00 0.00 N ATOM 709 CA LYS A 79 81.089 13.871 3.057 1.00 0.00 C ATOM 710 C LYS A 79 82.378 13.366 3.723 1.00 0.00 C ATOM 711 O LYS A 79 82.451 12.228 4.151 1.00 0.00 O ATOM 712 CB LYS A 79 80.352 14.886 3.958 1.00 0.00 C ATOM 713 CG LYS A 79 79.980 14.263 5.314 1.00 0.00 C ATOM 714 CD LYS A 79 79.369 15.339 6.217 1.00 0.00 C ATOM 715 CE LYS A 79 79.530 14.933 7.685 1.00 0.00 C ATOM 716 NZ LYS A 79 78.400 15.600 8.391 1.00 0.00 N ATOM 0 H LYS A 79 79.269 12.785 3.367 1.00 0.00 H new ATOM 0 HA LYS A 79 81.387 14.336 2.117 1.00 0.00 H new ATOM 0 HB2 LYS A 79 80.984 15.759 4.118 1.00 0.00 H new ATOM 0 HB3 LYS A 79 79.449 15.233 3.455 1.00 0.00 H new ATOM 0 HG2 LYS A 79 79.271 13.448 5.170 1.00 0.00 H new ATOM 0 HG3 LYS A 79 80.865 13.836 5.786 1.00 0.00 H new ATOM 0 HD2 LYS A 79 79.857 16.297 6.039 1.00 0.00 H new ATOM 0 HD3 LYS A 79 78.313 15.470 5.980 1.00 0.00 H new ATOM 0 HE2 LYS A 79 79.486 13.850 7.803 1.00 0.00 H new ATOM 0 HE3 LYS A 79 80.492 15.258 8.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 78.440 15.370 9.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 78.472 16.630 8.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 77.498 15.266 7.996 1.00 0.00 H new ATOM 994 N ARG A 97 72.276 -6.558 8.337 1.00 0.00 N ATOM 995 CA ARG A 97 72.384 -5.550 7.234 1.00 0.00 C ATOM 996 C ARG A 97 73.809 -5.521 6.665 1.00 0.00 C ATOM 997 O ARG A 97 74.733 -6.042 7.266 1.00 0.00 O ATOM 998 CB ARG A 97 71.997 -4.197 7.861 1.00 0.00 C ATOM 999 CG ARG A 97 72.942 -3.828 9.012 1.00 0.00 C ATOM 1000 CD ARG A 97 72.423 -2.571 9.718 1.00 0.00 C ATOM 1001 NE ARG A 97 73.472 -2.210 10.732 1.00 0.00 N ATOM 1002 CZ ARG A 97 73.201 -1.474 11.798 1.00 0.00 C ATOM 1003 NH1 ARG A 97 72.004 -0.988 12.040 1.00 0.00 N ATOM 1004 NH2 ARG A 97 74.165 -1.215 12.640 1.00 0.00 N ATOM 0 HA ARG A 97 71.729 -5.793 6.398 1.00 0.00 H new ATOM 0 HB2 ARG A 97 72.027 -3.418 7.099 1.00 0.00 H new ATOM 0 HB3 ARG A 97 70.972 -4.244 8.229 1.00 0.00 H new ATOM 0 HG2 ARG A 97 73.009 -4.654 9.720 1.00 0.00 H new ATOM 0 HG3 ARG A 97 73.948 -3.654 8.629 1.00 0.00 H new ATOM 0 HD2 ARG A 97 72.269 -1.759 9.008 1.00 0.00 H new ATOM 0 HD3 ARG A 97 71.463 -2.760 10.198 1.00 0.00 H new ATOM 0 HE ARG A 97 74.426 -2.544 10.594 1.00 0.00 H new ATOM 0 HH11 ARG A 97 71.238 -1.174 11.393 1.00 0.00 H new ATOM 0 HH12 ARG A 97 71.841 -0.425 12.875 1.00 0.00 H new ATOM 0 HH21 ARG A 97 75.103 -1.578 12.469 1.00 0.00 H new ATOM 0 HH22 ARG A 97 73.980 -0.650 13.469 1.00 0.00 H new ATOM 1018 N THR A 98 73.977 -4.913 5.512 1.00 0.00 N ATOM 1019 CA THR A 98 75.336 -4.785 4.898 1.00 0.00 C ATOM 1020 C THR A 98 75.553 -3.351 4.406 1.00 0.00 C ATOM 1021 O THR A 98 74.615 -2.682 4.015 1.00 0.00 O ATOM 1022 CB THR A 98 75.337 -5.763 3.722 1.00 0.00 C ATOM 1023 OG1 THR A 98 74.859 -7.028 4.158 1.00 0.00 O ATOM 1024 CG2 THR A 98 76.760 -5.913 3.182 1.00 0.00 C ATOM 0 H THR A 98 73.222 -4.497 4.967 1.00 0.00 H new ATOM 0 HA THR A 98 76.134 -5.005 5.607 1.00 0.00 H new ATOM 0 HB THR A 98 74.689 -5.382 2.933 1.00 0.00 H new ATOM 0 HG1 THR A 98 75.014 -7.696 3.458 1.00 0.00 H new ATOM 0 HG21 THR A 98 76.760 -6.610 2.344 1.00 0.00 H new ATOM 0 HG22 THR A 98 77.126 -4.943 2.847 1.00 0.00 H new ATOM 0 HG23 THR A 98 77.410 -6.293 3.970 1.00 0.00 H new ATOM 1032 N ILE A 99 76.783 -2.884 4.425 1.00 0.00 N ATOM 1033 CA ILE A 99 77.078 -1.483 3.985 1.00 0.00 C ATOM 1034 C ILE A 99 78.426 -1.435 3.242 1.00 0.00 C ATOM 1035 O ILE A 99 79.457 -1.768 3.800 1.00 0.00 O ATOM 1036 CB ILE A 99 77.089 -0.645 5.279 1.00 0.00 C ATOM 1037 CG1 ILE A 99 77.309 0.834 4.938 1.00 0.00 C ATOM 1038 CG2 ILE A 99 78.195 -1.115 6.234 1.00 0.00 C ATOM 1039 CD1 ILE A 99 76.954 1.697 6.150 1.00 0.00 C ATOM 0 H ILE A 99 77.597 -3.418 4.728 1.00 0.00 H new ATOM 0 HA ILE A 99 76.339 -1.094 3.284 1.00 0.00 H new ATOM 0 HB ILE A 99 76.126 -0.774 5.773 1.00 0.00 H new ATOM 0 HG12 ILE A 99 78.347 1.001 4.651 1.00 0.00 H new ATOM 0 HG13 ILE A 99 76.693 1.117 4.084 1.00 0.00 H new ATOM 0 HG21 ILE A 99 78.179 -0.506 7.138 1.00 0.00 H new ATOM 0 HG22 ILE A 99 78.029 -2.160 6.497 1.00 0.00 H new ATOM 0 HG23 ILE A 99 79.164 -1.014 5.746 1.00 0.00 H new ATOM 0 HD11 ILE A 99 77.111 2.748 5.907 1.00 0.00 H new ATOM 0 HD12 ILE A 99 75.909 1.538 6.416 1.00 0.00 H new ATOM 0 HD13 ILE A 99 77.589 1.421 6.992 1.00 0.00 H new ATOM 1051 N GLU A 100 78.407 -1.020 1.994 1.00 0.00 N ATOM 1052 CA GLU A 100 79.663 -0.957 1.182 1.00 0.00 C ATOM 1053 C GLU A 100 80.121 0.494 1.010 1.00 0.00 C ATOM 1054 O GLU A 100 79.313 1.405 0.988 1.00 0.00 O ATOM 1055 CB GLU A 100 79.277 -1.553 -0.176 1.00 0.00 C ATOM 1056 CG GLU A 100 78.986 -3.049 -0.021 1.00 0.00 C ATOM 1057 CD GLU A 100 80.292 -3.806 0.232 1.00 0.00 C ATOM 1058 OE1 GLU A 100 81.261 -3.524 -0.455 1.00 0.00 O ATOM 1059 OE2 GLU A 100 80.302 -4.654 1.107 1.00 0.00 O ATOM 0 H GLU A 100 77.566 -0.720 1.501 1.00 0.00 H new ATOM 0 HA GLU A 100 80.485 -1.493 1.656 1.00 0.00 H new ATOM 0 HB2 GLU A 100 78.400 -1.041 -0.572 1.00 0.00 H new ATOM 0 HB3 GLU A 100 80.084 -1.402 -0.893 1.00 0.00 H new ATOM 0 HG2 GLU A 100 78.295 -3.211 0.806 1.00 0.00 H new ATOM 0 HG3 GLU A 100 78.502 -3.430 -0.920 1.00 0.00 H new ATOM 1066 N CYS A 101 81.413 0.703 0.890 1.00 0.00 N ATOM 1067 CA CYS A 101 81.958 2.070 0.614 1.00 0.00 C ATOM 1068 C CYS A 101 83.163 1.961 -0.325 1.00 0.00 C ATOM 1069 O CYS A 101 83.724 0.891 -0.484 1.00 0.00 O ATOM 1070 CB CYS A 101 82.389 2.610 1.978 1.00 0.00 C ATOM 1071 SG CYS A 101 80.926 2.960 2.985 1.00 0.00 S ATOM 0 H CYS A 101 82.121 -0.027 0.973 1.00 0.00 H new ATOM 0 HA CYS A 101 81.229 2.723 0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 101 83.025 1.883 2.483 1.00 0.00 H new ATOM 0 HB3 CYS A 101 82.980 3.517 1.851 1.00 0.00 H new ATOM 0 HG CYS A 101 79.877 2.437 2.423 1.00 0.00 H new ATOM 1076 N CYS A 102 83.558 3.055 -0.942 1.00 0.00 N ATOM 1077 CA CYS A 102 84.781 3.028 -1.812 1.00 0.00 C ATOM 1078 C CYS A 102 85.386 4.437 -1.970 1.00 0.00 C ATOM 1079 O CYS A 102 84.678 5.428 -1.918 1.00 0.00 O ATOM 1080 CB CYS A 102 84.309 2.415 -3.156 1.00 0.00 C ATOM 1081 SG CYS A 102 83.403 3.612 -4.193 1.00 0.00 S ATOM 0 H CYS A 102 83.089 3.959 -0.881 1.00 0.00 H new ATOM 0 HA CYS A 102 85.586 2.433 -1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 102 85.174 2.045 -3.706 1.00 0.00 H new ATOM 0 HB3 CYS A 102 83.668 1.556 -2.954 1.00 0.00 H new ATOM 1086 N ARG A 103 86.681 4.513 -2.169 1.00 0.00 N ATOM 1087 CA ARG A 103 87.312 5.787 -2.631 1.00 0.00 C ATOM 1088 C ARG A 103 87.565 5.724 -4.143 1.00 0.00 C ATOM 1089 O ARG A 103 88.620 6.104 -4.625 1.00 0.00 O ATOM 1090 CB ARG A 103 88.628 5.877 -1.852 1.00 0.00 C ATOM 1091 CG ARG A 103 89.182 7.300 -1.949 1.00 0.00 C ATOM 1092 CD ARG A 103 90.522 7.378 -1.209 1.00 0.00 C ATOM 1093 NE ARG A 103 90.914 8.829 -1.228 1.00 0.00 N ATOM 1094 CZ ARG A 103 92.168 9.224 -1.080 1.00 0.00 C ATOM 1095 NH1 ARG A 103 93.160 8.382 -0.891 1.00 0.00 N ATOM 1096 NH2 ARG A 103 92.430 10.502 -1.117 1.00 0.00 N ATOM 0 H ARG A 103 87.331 3.740 -2.029 1.00 0.00 H new ATOM 0 HA ARG A 103 86.683 6.660 -2.455 1.00 0.00 H new ATOM 0 HB2 ARG A 103 88.464 5.610 -0.808 1.00 0.00 H new ATOM 0 HB3 ARG A 103 89.350 5.166 -2.254 1.00 0.00 H new ATOM 0 HG2 ARG A 103 89.315 7.580 -2.994 1.00 0.00 H new ATOM 0 HG3 ARG A 103 88.474 8.008 -1.517 1.00 0.00 H new ATOM 0 HD2 ARG A 103 90.427 7.012 -0.187 1.00 0.00 H new ATOM 0 HD3 ARG A 103 91.276 6.762 -1.699 1.00 0.00 H new ATOM 0 HE ARG A 103 90.188 9.533 -1.360 1.00 0.00 H new ATOM 0 HH11 ARG A 103 92.978 7.379 -0.854 1.00 0.00 H new ATOM 0 HH12 ARG A 103 94.112 8.732 -0.782 1.00 0.00 H new ATOM 0 HH21 ARG A 103 91.675 11.173 -1.258 1.00 0.00 H new ATOM 0 HH22 ARG A 103 93.390 10.829 -1.005 1.00 0.00 H new ATOM 1110 N THR A 104 86.592 5.248 -4.889 1.00 0.00 N ATOM 1111 CA THR A 104 86.770 5.057 -6.362 1.00 0.00 C ATOM 1112 C THR A 104 85.465 5.353 -7.105 1.00 0.00 C ATOM 1113 O THR A 104 84.383 5.030 -6.642 1.00 0.00 O ATOM 1114 CB THR A 104 87.164 3.589 -6.530 1.00 0.00 C ATOM 1115 OG1 THR A 104 86.221 2.767 -5.856 1.00 0.00 O ATOM 1116 CG2 THR A 104 88.557 3.360 -5.938 1.00 0.00 C ATOM 0 H THR A 104 85.674 4.982 -4.533 1.00 0.00 H new ATOM 0 HA THR A 104 87.522 5.730 -6.772 1.00 0.00 H new ATOM 0 HB THR A 104 87.176 3.336 -7.590 1.00 0.00 H new ATOM 0 HG1 THR A 104 85.436 3.301 -5.613 1.00 0.00 H new ATOM 0 HG21 THR A 104 88.836 2.313 -6.059 1.00 0.00 H new ATOM 0 HG22 THR A 104 89.280 3.990 -6.455 1.00 0.00 H new ATOM 0 HG23 THR A 104 88.548 3.613 -4.878 1.00 0.00 H new ATOM 1124 N ASN A 105 85.571 5.952 -8.265 1.00 0.00 N ATOM 1125 CA ASN A 105 84.386 6.634 -8.881 1.00 0.00 C ATOM 1126 C ASN A 105 83.347 5.623 -9.369 1.00 0.00 C ATOM 1127 O ASN A 105 83.676 4.597 -9.932 1.00 0.00 O ATOM 1128 CB ASN A 105 84.929 7.481 -10.050 1.00 0.00 C ATOM 1129 CG ASN A 105 85.657 6.601 -11.077 1.00 0.00 C ATOM 1130 OD1 ASN A 105 86.558 5.862 -10.731 1.00 0.00 O ATOM 1131 ND2 ASN A 105 85.299 6.651 -12.331 1.00 0.00 N ATOM 0 H ASN A 105 86.429 5.999 -8.815 1.00 0.00 H new ATOM 0 HA ASN A 105 83.876 7.258 -8.147 1.00 0.00 H new ATOM 0 HB2 ASN A 105 84.107 8.007 -10.535 1.00 0.00 H new ATOM 0 HB3 ASN A 105 85.612 8.240 -9.667 1.00 0.00 H new ATOM 0 HD21 ASN A 105 85.775 6.070 -13.021 1.00 0.00 H new ATOM 0 HD22 ASN A 105 84.543 7.271 -12.621 1.00 0.00 H new ATOM 1138 N LEU A 106 82.083 5.926 -9.142 1.00 0.00 N ATOM 1139 CA LEU A 106 80.948 5.093 -9.674 1.00 0.00 C ATOM 1140 C LEU A 106 81.116 3.605 -9.331 1.00 0.00 C ATOM 1141 O LEU A 106 80.634 2.749 -10.055 1.00 0.00 O ATOM 1142 CB LEU A 106 80.955 5.290 -11.199 1.00 0.00 C ATOM 1143 CG LEU A 106 80.703 6.762 -11.547 1.00 0.00 C ATOM 1144 CD1 LEU A 106 81.165 7.030 -12.980 1.00 0.00 C ATOM 1145 CD2 LEU A 106 79.208 7.069 -11.426 1.00 0.00 C ATOM 0 H LEU A 106 81.786 6.735 -8.597 1.00 0.00 H new ATOM 0 HA LEU A 106 80.006 5.405 -9.223 1.00 0.00 H new ATOM 0 HB2 LEU A 106 81.913 4.971 -11.609 1.00 0.00 H new ATOM 0 HB3 LEU A 106 80.188 4.665 -11.657 1.00 0.00 H new ATOM 0 HG LEU A 106 81.259 7.399 -10.859 1.00 0.00 H new ATOM 0 HD11 LEU A 106 80.987 8.076 -13.230 1.00 0.00 H new ATOM 0 HD12 LEU A 106 82.230 6.813 -13.066 1.00 0.00 H new ATOM 0 HD13 LEU A 106 80.608 6.393 -13.667 1.00 0.00 H new ATOM 0 HD21 LEU A 106 79.030 8.116 -11.674 1.00 0.00 H new ATOM 0 HD22 LEU A 106 78.649 6.434 -12.113 1.00 0.00 H new ATOM 0 HD23 LEU A 106 78.879 6.877 -10.405 1.00 0.00 H new ATOM 1157 N CYS A 107 81.793 3.293 -8.241 1.00 0.00 N ATOM 1158 CA CYS A 107 81.878 1.854 -7.792 1.00 0.00 C ATOM 1159 C CYS A 107 80.476 1.277 -7.502 1.00 0.00 C ATOM 1160 O CYS A 107 80.226 0.102 -7.710 1.00 0.00 O ATOM 1161 CB CYS A 107 82.784 1.839 -6.534 1.00 0.00 C ATOM 1162 SG CYS A 107 81.971 2.582 -5.084 1.00 0.00 S ATOM 0 H CYS A 107 82.285 3.963 -7.649 1.00 0.00 H new ATOM 0 HA CYS A 107 82.301 1.221 -8.572 1.00 0.00 H new ATOM 0 HB2 CYS A 107 83.064 0.811 -6.303 1.00 0.00 H new ATOM 0 HB3 CYS A 107 83.706 2.380 -6.747 1.00 0.00 H new ATOM 1167 N ASN A 108 79.574 2.111 -7.030 1.00 0.00 N ATOM 1168 CA ASN A 108 78.274 1.608 -6.478 1.00 0.00 C ATOM 1169 C ASN A 108 77.261 1.324 -7.597 1.00 0.00 C ATOM 1170 O ASN A 108 76.342 0.545 -7.406 1.00 0.00 O ATOM 1171 CB ASN A 108 77.758 2.726 -5.561 1.00 0.00 C ATOM 1172 CG ASN A 108 78.400 2.595 -4.178 1.00 0.00 C ATOM 1173 OD1 ASN A 108 78.986 3.533 -3.676 1.00 0.00 O ATOM 1174 ND2 ASN A 108 78.312 1.462 -3.536 1.00 0.00 N ATOM 0 H ASN A 108 79.685 3.125 -7.004 1.00 0.00 H new ATOM 0 HA ASN A 108 78.411 0.668 -5.944 1.00 0.00 H new ATOM 0 HB2 ASN A 108 77.993 3.700 -5.991 1.00 0.00 H new ATOM 0 HB3 ASN A 108 76.673 2.668 -5.476 1.00 0.00 H new ATOM 0 HD21 ASN A 108 78.735 1.365 -2.613 1.00 0.00 H new ATOM 0 HD22 ASN A 108 77.820 0.674 -3.957 1.00 0.00 H new ATOM 1181 N GLN A 109 77.416 1.942 -8.752 1.00 0.00 N ATOM 1182 CA GLN A 109 76.391 1.796 -9.848 1.00 0.00 C ATOM 1183 C GLN A 109 76.276 0.332 -10.292 1.00 0.00 C ATOM 1184 O GLN A 109 75.191 -0.155 -10.559 1.00 0.00 O ATOM 1185 CB GLN A 109 76.895 2.662 -11.010 1.00 0.00 C ATOM 1186 CG GLN A 109 75.797 2.786 -12.070 1.00 0.00 C ATOM 1187 CD GLN A 109 76.269 3.719 -13.188 1.00 0.00 C ATOM 1188 OE1 GLN A 109 76.915 4.715 -12.932 1.00 0.00 O ATOM 1189 NE2 GLN A 109 75.968 3.438 -14.426 1.00 0.00 N ATOM 0 H GLN A 109 78.208 2.541 -8.983 1.00 0.00 H new ATOM 0 HA GLN A 109 75.403 2.106 -9.509 1.00 0.00 H new ATOM 0 HB2 GLN A 109 77.176 3.650 -10.646 1.00 0.00 H new ATOM 0 HB3 GLN A 109 77.789 2.217 -11.448 1.00 0.00 H new ATOM 0 HG2 GLN A 109 75.558 1.804 -12.478 1.00 0.00 H new ATOM 0 HG3 GLN A 109 74.884 3.174 -11.619 1.00 0.00 H new ATOM 0 HE21 GLN A 109 75.425 2.602 -14.642 1.00 0.00 H new ATOM 0 HE22 GLN A 109 76.275 4.055 -15.178 1.00 0.00 H new ATOM 1198 N TYR A 110 77.392 -0.362 -10.370 1.00 0.00 N ATOM 1199 CA TYR A 110 77.372 -1.815 -10.728 1.00 0.00 C ATOM 1200 C TYR A 110 77.493 -2.708 -9.481 1.00 0.00 C ATOM 1201 O TYR A 110 77.787 -3.885 -9.597 1.00 0.00 O ATOM 1202 CB TYR A 110 78.589 -2.009 -11.635 1.00 0.00 C ATOM 1203 CG TYR A 110 78.511 -1.226 -12.925 1.00 0.00 C ATOM 1204 CD1 TYR A 110 77.499 -1.532 -13.887 1.00 0.00 C ATOM 1205 CD2 TYR A 110 79.450 -0.181 -13.183 1.00 0.00 C ATOM 1206 CE1 TYR A 110 77.427 -0.793 -15.107 1.00 0.00 C ATOM 1207 CE2 TYR A 110 79.378 0.560 -14.403 1.00 0.00 C ATOM 1208 CZ TYR A 110 78.366 0.253 -15.366 1.00 0.00 C ATOM 1209 OH TYR A 110 78.296 0.969 -16.544 1.00 0.00 O ATOM 0 H TYR A 110 78.321 0.023 -10.199 1.00 0.00 H new ATOM 0 HA TYR A 110 76.435 -2.093 -11.210 1.00 0.00 H new ATOM 0 HB2 TYR A 110 79.487 -1.712 -11.093 1.00 0.00 H new ATOM 0 HB3 TYR A 110 78.693 -3.069 -11.868 1.00 0.00 H new ATOM 0 HD1 TYR A 110 76.789 -2.322 -13.691 1.00 0.00 H new ATOM 0 HD2 TYR A 110 80.215 0.049 -12.456 1.00 0.00 H new ATOM 0 HE1 TYR A 110 76.663 -1.025 -15.834 1.00 0.00 H new ATOM 0 HE2 TYR A 110 80.087 1.351 -14.598 1.00 0.00 H new ATOM 0 HH TYR A 110 79.007 1.643 -16.560 1.00 0.00 H new ATOM 1219 N LEU A 111 77.268 -2.164 -8.299 1.00 0.00 N ATOM 1220 CA LEU A 111 77.483 -2.947 -7.041 1.00 0.00 C ATOM 1221 C LEU A 111 76.138 -3.289 -6.394 1.00 0.00 C ATOM 1222 O LEU A 111 75.398 -2.408 -5.990 1.00 0.00 O ATOM 1223 CB LEU A 111 78.292 -2.014 -6.134 1.00 0.00 C ATOM 1224 CG LEU A 111 78.753 -2.775 -4.888 1.00 0.00 C ATOM 1225 CD1 LEU A 111 79.912 -3.703 -5.256 1.00 0.00 C ATOM 1226 CD2 LEU A 111 79.217 -1.775 -3.827 1.00 0.00 C ATOM 0 H LEU A 111 76.944 -1.207 -8.158 1.00 0.00 H new ATOM 0 HA LEU A 111 77.996 -3.891 -7.222 1.00 0.00 H new ATOM 0 HB2 LEU A 111 79.155 -1.625 -6.674 1.00 0.00 H new ATOM 0 HB3 LEU A 111 77.685 -1.157 -5.844 1.00 0.00 H new ATOM 0 HG LEU A 111 77.926 -3.367 -4.495 1.00 0.00 H new ATOM 0 HD11 LEU A 111 80.240 -4.245 -4.369 1.00 0.00 H new ATOM 0 HD12 LEU A 111 79.583 -4.414 -6.014 1.00 0.00 H new ATOM 0 HD13 LEU A 111 80.740 -3.113 -5.648 1.00 0.00 H new ATOM 0 HD21 LEU A 111 79.546 -2.314 -2.938 1.00 0.00 H new ATOM 0 HD22 LEU A 111 80.045 -1.185 -4.221 1.00 0.00 H new ATOM 0 HD23 LEU A 111 78.392 -1.113 -3.565 1.00 0.00 H new ATOM 1238 N GLN A 112 75.824 -4.562 -6.298 1.00 0.00 N ATOM 1239 CA GLN A 112 74.614 -4.997 -5.532 1.00 0.00 C ATOM 1240 C GLN A 112 75.015 -5.397 -4.097 1.00 0.00 C ATOM 1241 O GLN A 112 75.824 -6.295 -3.943 1.00 0.00 O ATOM 1242 CB GLN A 112 74.083 -6.216 -6.292 1.00 0.00 C ATOM 1243 CG GLN A 112 72.590 -6.383 -6.006 1.00 0.00 C ATOM 1244 CD GLN A 112 72.140 -7.777 -6.448 1.00 0.00 C ATOM 1245 OE1 GLN A 112 72.676 -8.772 -6.004 1.00 0.00 O ATOM 1246 NE2 GLN A 112 71.168 -7.891 -7.312 1.00 0.00 N ATOM 0 H GLN A 112 76.359 -5.321 -6.721 1.00 0.00 H new ATOM 0 HA GLN A 112 73.868 -4.206 -5.451 1.00 0.00 H new ATOM 0 HB2 GLN A 112 74.248 -6.091 -7.362 1.00 0.00 H new ATOM 0 HB3 GLN A 112 74.625 -7.112 -5.989 1.00 0.00 H new ATOM 0 HG2 GLN A 112 72.395 -6.246 -4.942 1.00 0.00 H new ATOM 0 HG3 GLN A 112 72.020 -5.620 -6.535 1.00 0.00 H new ATOM 0 HE21 GLN A 112 70.717 -7.056 -7.686 1.00 0.00 H new ATOM 0 HE22 GLN A 112 70.859 -8.815 -7.613 1.00 0.00 H new ATOM 1255 N PRO A 113 74.458 -4.736 -3.089 1.00 0.00 N ATOM 1256 CA PRO A 113 74.720 -5.155 -1.682 1.00 0.00 C ATOM 1257 C PRO A 113 74.021 -6.486 -1.385 1.00 0.00 C ATOM 1258 O PRO A 113 72.918 -6.725 -1.847 1.00 0.00 O ATOM 1259 CB PRO A 113 74.126 -4.025 -0.840 1.00 0.00 C ATOM 1260 CG PRO A 113 73.100 -3.386 -1.717 1.00 0.00 C ATOM 1261 CD PRO A 113 73.563 -3.561 -3.137 1.00 0.00 C ATOM 0 HA PRO A 113 75.779 -5.312 -1.475 1.00 0.00 H new ATOM 0 HB2 PRO A 113 73.678 -4.410 0.076 1.00 0.00 H new ATOM 0 HB3 PRO A 113 74.893 -3.309 -0.544 1.00 0.00 H new ATOM 0 HG2 PRO A 113 72.125 -3.850 -1.570 1.00 0.00 H new ATOM 0 HG3 PRO A 113 72.990 -2.329 -1.475 1.00 0.00 H new ATOM 0 HD2 PRO A 113 72.723 -3.728 -3.811 1.00 0.00 H new ATOM 0 HD3 PRO A 113 74.088 -2.676 -3.496 1.00 0.00 H new ATOM 1269 N THR A 114 74.659 -7.343 -0.619 1.00 0.00 N ATOM 1270 CA THR A 114 74.043 -8.657 -0.252 1.00 0.00 C ATOM 1271 C THR A 114 74.328 -8.978 1.218 1.00 0.00 C ATOM 1272 O THR A 114 75.342 -8.573 1.759 1.00 0.00 O ATOM 1273 CB THR A 114 74.707 -9.694 -1.167 1.00 0.00 C ATOM 1274 OG1 THR A 114 76.121 -9.631 -1.016 1.00 0.00 O ATOM 1275 CG2 THR A 114 74.325 -9.420 -2.625 1.00 0.00 C ATOM 0 H THR A 114 75.589 -7.184 -0.230 1.00 0.00 H new ATOM 0 HA THR A 114 72.960 -8.649 -0.376 1.00 0.00 H new ATOM 0 HB THR A 114 74.362 -10.690 -0.891 1.00 0.00 H new ATOM 0 HG1 THR A 114 76.542 -10.296 -1.600 1.00 0.00 H new ATOM 0 HG21 THR A 114 74.799 -10.159 -3.270 1.00 0.00 H new ATOM 0 HG22 THR A 114 73.242 -9.483 -2.735 1.00 0.00 H new ATOM 0 HG23 THR A 114 74.661 -8.422 -2.908 1.00 0.00 H new ATOM 1283 N LEU A 115 73.434 -9.701 1.859 1.00 0.00 N ATOM 1284 CA LEU A 115 73.640 -10.072 3.299 1.00 0.00 C ATOM 1285 C LEU A 115 74.764 -11.116 3.420 1.00 0.00 C ATOM 1286 O LEU A 115 74.965 -11.885 2.497 1.00 0.00 O ATOM 1287 CB LEU A 115 72.309 -10.666 3.777 1.00 0.00 C ATOM 1288 CG LEU A 115 71.297 -9.540 3.992 1.00 0.00 C ATOM 1289 CD1 LEU A 115 69.889 -10.130 4.082 1.00 0.00 C ATOM 1290 CD2 LEU A 115 71.625 -8.803 5.293 1.00 0.00 C ATOM 0 H LEU A 115 72.570 -10.050 1.445 1.00 0.00 H new ATOM 0 HA LEU A 115 73.929 -9.209 3.899 1.00 0.00 H new ATOM 0 HB2 LEU A 115 71.930 -11.375 3.041 1.00 0.00 H new ATOM 0 HB3 LEU A 115 72.457 -11.218 4.705 1.00 0.00 H new ATOM 0 HG LEU A 115 71.346 -8.842 3.156 1.00 0.00 H new ATOM 0 HD11 LEU A 115 69.167 -9.328 4.235 1.00 0.00 H new ATOM 0 HD12 LEU A 115 69.655 -10.656 3.157 1.00 0.00 H new ATOM 0 HD13 LEU A 115 69.839 -10.827 4.918 1.00 0.00 H new ATOM 0 HD21 LEU A 115 70.904 -8.000 5.448 1.00 0.00 H new ATOM 0 HD22 LEU A 115 71.576 -9.501 6.129 1.00 0.00 H new ATOM 0 HD23 LEU A 115 72.629 -8.383 5.230 1.00 0.00 H new