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= -3.7 K(o=-2.3,f=-5) USER MOD Set 1.2: A 52 THR OG1 : rot -87:sc= 1.41 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.0731 X(o=-0.073,f=0) USER MOD Single : A 55 THR OG1 : rot 151:sc= 0.449 USER MOD Single : A 56 ASN : amide:sc= -0.51 K(o=-0.51,f=-4.8!) USER MOD Single : A 58 HIS : no HD1:sc= -2.68 K(o=-2.7,f=-3.3!) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 71 THR OG1 : rot 41:sc= 0.215 USER MOD Single : A 72 THR OG1 : rot 48:sc= 0.396 USER MOD Single : A 75 SER OG : rot 119:sc= 0.206 USER MOD Single : A 78 MET CE :methyl -110:sc= -2.5 (180deg=-6.28!) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 98 THR OG1 : rot -100:sc= -0.71 USER MOD Single : A 101 CYS SG : rot 0:sc= -0.151 USER MOD Single : A 104 THR OG1 : rot 180:sc= -0.896 USER MOD Single : A 105 ASN : amide:sc= -0.0706 K(o=-0.071,f=-5.1!) USER MOD Single : A 108 ASN : amide:sc= -4.2! C(o=-4.2!,f=-9.9!) USER MOD Single : A 109 GLN : amide:sc= -1.85! C(o=-1.9!,f=-3.4!) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 84 N PRO A 34 86.381 18.474 -4.890 1.00 0.00 N ATOM 85 CA PRO A 34 85.458 17.481 -5.528 1.00 0.00 C ATOM 86 C PRO A 34 86.120 16.804 -6.736 1.00 0.00 C ATOM 87 O PRO A 34 86.535 17.467 -7.671 1.00 0.00 O ATOM 88 CB PRO A 34 84.275 18.347 -5.978 1.00 0.00 C ATOM 89 CG PRO A 34 84.351 19.544 -5.097 1.00 0.00 C ATOM 90 CD PRO A 34 85.815 19.835 -4.980 1.00 0.00 C ATOM 0 HA PRO A 34 85.174 16.672 -4.855 1.00 0.00 H new ATOM 0 HB2 PRO A 34 84.357 18.620 -7.030 1.00 0.00 H new ATOM 0 HB3 PRO A 34 83.327 17.822 -5.858 1.00 0.00 H new ATOM 0 HG2 PRO A 34 83.812 20.388 -5.528 1.00 0.00 H new ATOM 0 HG3 PRO A 34 83.907 19.347 -4.121 1.00 0.00 H new ATOM 0 HD2 PRO A 34 86.195 20.381 -5.844 1.00 0.00 H new ATOM 0 HD3 PRO A 34 86.045 20.434 -4.099 1.00 0.00 H new ATOM 98 N PHE A 35 86.220 15.494 -6.717 1.00 0.00 N ATOM 99 CA PHE A 35 86.536 14.726 -7.965 1.00 0.00 C ATOM 100 C PHE A 35 86.077 13.265 -7.822 1.00 0.00 C ATOM 101 O PHE A 35 86.841 12.338 -8.026 1.00 0.00 O ATOM 102 CB PHE A 35 88.061 14.827 -8.152 1.00 0.00 C ATOM 103 CG PHE A 35 88.876 14.382 -6.958 1.00 0.00 C ATOM 104 CD1 PHE A 35 89.205 15.323 -5.935 1.00 0.00 C ATOM 105 CD2 PHE A 35 89.323 13.027 -6.851 1.00 0.00 C ATOM 106 CE1 PHE A 35 89.976 14.913 -4.805 1.00 0.00 C ATOM 107 CE2 PHE A 35 90.095 12.616 -5.720 1.00 0.00 C ATOM 108 CZ PHE A 35 90.420 13.559 -4.697 1.00 0.00 C ATOM 0 H PHE A 35 86.095 14.920 -5.883 1.00 0.00 H new ATOM 0 HA PHE A 35 86.016 15.128 -8.834 1.00 0.00 H new ATOM 0 HB2 PHE A 35 88.348 14.226 -9.015 1.00 0.00 H new ATOM 0 HB3 PHE A 35 88.317 15.861 -8.384 1.00 0.00 H new ATOM 0 HD1 PHE A 35 88.870 16.347 -6.016 1.00 0.00 H new ATOM 0 HD2 PHE A 35 89.077 12.315 -7.625 1.00 0.00 H new ATOM 0 HE1 PHE A 35 90.223 15.626 -4.032 1.00 0.00 H new ATOM 0 HE2 PHE A 35 90.432 11.593 -5.639 1.00 0.00 H new ATOM 0 HZ PHE A 35 91.002 13.248 -3.842 1.00 0.00 H new ATOM 118 N LEU A 36 84.824 13.067 -7.476 1.00 0.00 N ATOM 119 CA LEU A 36 84.279 11.686 -7.293 1.00 0.00 C ATOM 120 C LEU A 36 82.755 11.702 -7.427 1.00 0.00 C ATOM 121 O LEU A 36 82.067 12.299 -6.617 1.00 0.00 O ATOM 122 CB LEU A 36 84.691 11.287 -5.874 1.00 0.00 C ATOM 123 CG LEU A 36 84.384 9.805 -5.647 1.00 0.00 C ATOM 124 CD1 LEU A 36 85.409 8.949 -6.394 1.00 0.00 C ATOM 125 CD2 LEU A 36 84.456 9.495 -4.151 1.00 0.00 C ATOM 0 H LEU A 36 84.150 13.815 -7.311 1.00 0.00 H new ATOM 0 HA LEU A 36 84.656 10.986 -8.039 1.00 0.00 H new ATOM 0 HB2 LEU A 36 85.755 11.475 -5.727 1.00 0.00 H new ATOM 0 HB3 LEU A 36 84.156 11.895 -5.145 1.00 0.00 H new ATOM 0 HG LEU A 36 83.384 9.580 -6.019 1.00 0.00 H new ATOM 0 HD11 LEU A 36 85.189 7.894 -6.232 1.00 0.00 H new ATOM 0 HD12 LEU A 36 85.360 9.170 -7.460 1.00 0.00 H new ATOM 0 HD13 LEU A 36 86.409 9.173 -6.023 1.00 0.00 H new ATOM 0 HD21 LEU A 36 84.238 8.440 -3.987 1.00 0.00 H new ATOM 0 HD22 LEU A 36 85.456 9.720 -3.780 1.00 0.00 H new ATOM 0 HD23 LEU A 36 83.726 10.104 -3.618 1.00 0.00 H new ATOM 137 N LYS A 37 82.233 11.053 -8.443 1.00 0.00 N ATOM 138 CA LYS A 37 80.752 10.995 -8.641 1.00 0.00 C ATOM 139 C LYS A 37 80.201 9.663 -8.129 1.00 0.00 C ATOM 140 O LYS A 37 80.727 8.610 -8.445 1.00 0.00 O ATOM 141 CB LYS A 37 80.552 11.109 -10.154 1.00 0.00 C ATOM 142 CG LYS A 37 79.068 11.319 -10.459 1.00 0.00 C ATOM 143 CD LYS A 37 78.885 11.582 -11.955 1.00 0.00 C ATOM 144 CE LYS A 37 79.097 10.281 -12.733 1.00 0.00 C ATOM 145 NZ LYS A 37 79.122 10.690 -14.165 1.00 0.00 N ATOM 0 H LYS A 37 82.777 10.557 -9.149 1.00 0.00 H new ATOM 0 HA LYS A 37 80.232 11.784 -8.098 1.00 0.00 H new ATOM 0 HB2 LYS A 37 81.136 11.941 -10.547 1.00 0.00 H new ATOM 0 HB3 LYS A 37 80.911 10.206 -10.648 1.00 0.00 H new ATOM 0 HG2 LYS A 37 78.497 10.440 -10.161 1.00 0.00 H new ATOM 0 HG3 LYS A 37 78.683 12.160 -9.882 1.00 0.00 H new ATOM 0 HD2 LYS A 37 77.886 11.974 -12.146 1.00 0.00 H new ATOM 0 HD3 LYS A 37 79.594 12.339 -12.291 1.00 0.00 H new ATOM 0 HE2 LYS A 37 80.029 9.796 -12.444 1.00 0.00 H new ATOM 0 HE3 LYS A 37 78.294 9.570 -12.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 79.264 9.851 -14.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 78.219 11.143 -14.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 79.900 11.362 -14.321 1.00 0.00 H new ATOM 159 N CYS A 38 79.148 9.708 -7.342 1.00 0.00 N ATOM 160 CA CYS A 38 78.557 8.452 -6.768 1.00 0.00 C ATOM 161 C CYS A 38 77.122 8.286 -7.273 1.00 0.00 C ATOM 162 O CYS A 38 76.388 9.252 -7.373 1.00 0.00 O ATOM 163 CB CYS A 38 78.547 8.638 -5.242 1.00 0.00 C ATOM 164 SG CYS A 38 80.218 8.931 -4.596 1.00 0.00 S ATOM 0 H CYS A 38 78.670 10.567 -7.071 1.00 0.00 H new ATOM 0 HA CYS A 38 79.129 7.571 -7.059 1.00 0.00 H new ATOM 0 HB2 CYS A 38 77.903 9.478 -4.981 1.00 0.00 H new ATOM 0 HB3 CYS A 38 78.123 7.752 -4.769 1.00 0.00 H new ATOM 169 N TYR A 39 76.727 7.073 -7.589 1.00 0.00 N ATOM 170 CA TYR A 39 75.324 6.825 -8.060 1.00 0.00 C ATOM 171 C TYR A 39 74.378 6.707 -6.860 1.00 0.00 C ATOM 172 O TYR A 39 74.763 6.213 -5.813 1.00 0.00 O ATOM 173 CB TYR A 39 75.375 5.503 -8.832 1.00 0.00 C ATOM 174 CG TYR A 39 74.064 5.136 -9.487 1.00 0.00 C ATOM 175 CD1 TYR A 39 73.780 5.581 -10.817 1.00 0.00 C ATOM 176 CD2 TYR A 39 73.107 4.349 -8.777 1.00 0.00 C ATOM 177 CE1 TYR A 39 72.538 5.236 -11.434 1.00 0.00 C ATOM 178 CE2 TYR A 39 71.865 4.005 -9.394 1.00 0.00 C ATOM 179 CZ TYR A 39 71.580 4.448 -10.722 1.00 0.00 C ATOM 180 OH TYR A 39 70.381 4.116 -11.319 1.00 0.00 O ATOM 0 H TYR A 39 77.317 6.242 -7.541 1.00 0.00 H new ATOM 0 HA TYR A 39 74.955 7.640 -8.683 1.00 0.00 H new ATOM 0 HB2 TYR A 39 76.149 5.568 -9.597 1.00 0.00 H new ATOM 0 HB3 TYR A 39 75.667 4.704 -8.150 1.00 0.00 H new ATOM 0 HD1 TYR A 39 74.503 6.177 -11.354 1.00 0.00 H new ATOM 0 HD2 TYR A 39 73.322 4.014 -7.773 1.00 0.00 H new ATOM 0 HE1 TYR A 39 72.323 5.570 -12.438 1.00 0.00 H new ATOM 0 HE2 TYR A 39 71.142 3.410 -8.856 1.00 0.00 H new ATOM 0 HH TYR A 39 69.846 3.577 -10.700 1.00 0.00 H new ATOM 190 N CYS A 40 73.152 7.157 -7.009 1.00 0.00 N ATOM 191 CA CYS A 40 72.171 7.116 -5.874 1.00 0.00 C ATOM 192 C CYS A 40 70.995 6.190 -6.212 1.00 0.00 C ATOM 193 O CYS A 40 70.478 6.215 -7.317 1.00 0.00 O ATOM 194 CB CYS A 40 71.706 8.572 -5.660 1.00 0.00 C ATOM 195 SG CYS A 40 70.897 9.253 -7.140 1.00 0.00 S ATOM 0 H CYS A 40 72.787 7.554 -7.875 1.00 0.00 H new ATOM 0 HA CYS A 40 72.620 6.717 -4.964 1.00 0.00 H new ATOM 0 HB2 CYS A 40 71.015 8.612 -4.818 1.00 0.00 H new ATOM 0 HB3 CYS A 40 72.564 9.192 -5.398 1.00 0.00 H new ATOM 200 N SER A 41 70.577 5.379 -5.264 1.00 0.00 N ATOM 201 CA SER A 41 69.404 4.480 -5.481 1.00 0.00 C ATOM 202 C SER A 41 68.327 4.758 -4.428 1.00 0.00 C ATOM 203 O SER A 41 68.626 4.890 -3.254 1.00 0.00 O ATOM 204 CB SER A 41 69.956 3.064 -5.320 1.00 0.00 C ATOM 205 OG SER A 41 68.937 2.122 -5.625 1.00 0.00 O ATOM 0 H SER A 41 71.006 5.305 -4.342 1.00 0.00 H new ATOM 0 HA SER A 41 68.943 4.629 -6.457 1.00 0.00 H new ATOM 0 HB2 SER A 41 70.811 2.918 -5.980 1.00 0.00 H new ATOM 0 HB3 SER A 41 70.311 2.914 -4.301 1.00 0.00 H new ATOM 0 HG SER A 41 69.290 1.214 -5.524 1.00 0.00 H new ATOM 211 N GLY A 42 67.085 4.847 -4.847 1.00 0.00 N ATOM 212 CA GLY A 42 65.966 5.107 -3.888 1.00 0.00 C ATOM 213 C GLY A 42 65.958 6.586 -3.496 1.00 0.00 C ATOM 214 O GLY A 42 65.038 7.312 -3.827 1.00 0.00 O ATOM 0 H GLY A 42 66.798 4.749 -5.821 1.00 0.00 H new ATOM 0 HA2 GLY A 42 65.013 4.836 -4.343 1.00 0.00 H new ATOM 0 HA3 GLY A 42 66.083 4.486 -3.000 1.00 0.00 H new ATOM 218 N HIS A 43 66.979 7.028 -2.794 1.00 0.00 N ATOM 219 CA HIS A 43 67.026 8.444 -2.312 1.00 0.00 C ATOM 220 C HIS A 43 68.141 9.218 -3.023 1.00 0.00 C ATOM 221 O HIS A 43 69.293 8.820 -2.995 1.00 0.00 O ATOM 222 CB HIS A 43 67.319 8.341 -0.815 1.00 0.00 C ATOM 223 CG HIS A 43 66.238 7.641 -0.038 1.00 0.00 C ATOM 224 ND1 HIS A 43 64.993 8.213 0.176 1.00 0.00 N ATOM 225 CD2 HIS A 43 66.199 6.417 0.584 1.00 0.00 C ATOM 226 CE1 HIS A 43 64.266 7.342 0.897 1.00 0.00 C ATOM 227 NE2 HIS A 43 64.952 6.231 1.174 1.00 0.00 N ATOM 0 H HIS A 43 67.786 6.461 -2.534 1.00 0.00 H new ATOM 0 HA HIS A 43 66.096 8.976 -2.514 1.00 0.00 H new ATOM 0 HB2 HIS A 43 68.260 7.809 -0.673 1.00 0.00 H new ATOM 0 HB3 HIS A 43 67.455 9.344 -0.410 1.00 0.00 H new ATOM 0 HD2 HIS A 43 67.012 5.707 0.611 1.00 0.00 H new ATOM 0 HE1 HIS A 43 63.249 7.520 1.214 1.00 0.00 H new ATOM 0 HE2 HIS A 43 64.632 5.420 1.704 1.00 0.00 H new ATOM 235 N CYS A 44 67.796 10.316 -3.659 1.00 0.00 N ATOM 236 CA CYS A 44 68.824 11.196 -4.298 1.00 0.00 C ATOM 237 C CYS A 44 68.472 12.672 -4.018 1.00 0.00 C ATOM 238 O CYS A 44 67.313 13.031 -4.119 1.00 0.00 O ATOM 239 CB CYS A 44 68.724 10.885 -5.798 1.00 0.00 C ATOM 240 SG CYS A 44 70.336 11.117 -6.593 1.00 0.00 S ATOM 0 H CYS A 44 66.835 10.641 -3.762 1.00 0.00 H new ATOM 0 HA CYS A 44 69.832 11.025 -3.919 1.00 0.00 H new ATOM 0 HB2 CYS A 44 68.383 9.860 -5.942 1.00 0.00 H new ATOM 0 HB3 CYS A 44 67.984 11.536 -6.263 1.00 0.00 H new ATOM 245 N PRO A 45 69.461 13.493 -3.676 1.00 0.00 N ATOM 246 CA PRO A 45 69.168 14.892 -3.231 1.00 0.00 C ATOM 247 C PRO A 45 68.453 15.686 -4.336 1.00 0.00 C ATOM 248 O PRO A 45 68.632 15.422 -5.511 1.00 0.00 O ATOM 249 CB PRO A 45 70.548 15.489 -2.927 1.00 0.00 C ATOM 250 CG PRO A 45 71.531 14.596 -3.608 1.00 0.00 C ATOM 251 CD PRO A 45 70.914 13.228 -3.667 1.00 0.00 C ATOM 0 HA PRO A 45 68.503 14.922 -2.368 1.00 0.00 H new ATOM 0 HB2 PRO A 45 70.624 16.511 -3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 45 70.731 15.526 -1.853 1.00 0.00 H new ATOM 0 HG2 PRO A 45 71.755 14.962 -4.610 1.00 0.00 H new ATOM 0 HG3 PRO A 45 72.473 14.571 -3.060 1.00 0.00 H new ATOM 0 HD2 PRO A 45 71.227 12.687 -4.560 1.00 0.00 H new ATOM 0 HD3 PRO A 45 71.204 12.622 -2.809 1.00 0.00 H new ATOM 259 N ASP A 46 67.653 16.658 -3.954 1.00 0.00 N ATOM 260 CA ASP A 46 66.785 17.387 -4.948 1.00 0.00 C ATOM 261 C ASP A 46 67.630 18.076 -6.030 1.00 0.00 C ATOM 262 O ASP A 46 67.173 18.261 -7.146 1.00 0.00 O ATOM 263 CB ASP A 46 66.012 18.437 -4.140 1.00 0.00 C ATOM 264 CG ASP A 46 65.055 17.738 -3.172 1.00 0.00 C ATOM 265 OD1 ASP A 46 64.391 16.806 -3.595 1.00 0.00 O ATOM 266 OD2 ASP A 46 65.002 18.147 -2.025 1.00 0.00 O ATOM 0 H ASP A 46 67.562 16.981 -2.991 1.00 0.00 H new ATOM 0 HA ASP A 46 66.120 16.693 -5.463 1.00 0.00 H new ATOM 0 HB2 ASP A 46 66.707 19.069 -3.587 1.00 0.00 H new ATOM 0 HB3 ASP A 46 65.454 19.089 -4.812 1.00 0.00 H new ATOM 271 N ASP A 47 68.848 18.449 -5.707 1.00 0.00 N ATOM 272 CA ASP A 47 69.719 19.169 -6.693 1.00 0.00 C ATOM 273 C ASP A 47 70.600 18.192 -7.499 1.00 0.00 C ATOM 274 O ASP A 47 71.540 18.613 -8.151 1.00 0.00 O ATOM 275 CB ASP A 47 70.579 20.138 -5.859 1.00 0.00 C ATOM 276 CG ASP A 47 71.463 19.379 -4.857 1.00 0.00 C ATOM 277 OD1 ASP A 47 72.303 18.614 -5.299 1.00 0.00 O ATOM 278 OD2 ASP A 47 71.281 19.579 -3.667 1.00 0.00 O ATOM 0 H ASP A 47 69.278 18.284 -4.797 1.00 0.00 H new ATOM 0 HA ASP A 47 69.119 19.699 -7.433 1.00 0.00 H new ATOM 0 HB2 ASP A 47 71.206 20.734 -6.522 1.00 0.00 H new ATOM 0 HB3 ASP A 47 69.932 20.833 -5.323 1.00 0.00 H new ATOM 283 N ALA A 48 70.303 16.909 -7.461 1.00 0.00 N ATOM 284 CA ALA A 48 71.211 15.895 -8.092 1.00 0.00 C ATOM 285 C ALA A 48 71.009 15.875 -9.609 1.00 0.00 C ATOM 286 O ALA A 48 70.007 16.353 -10.110 1.00 0.00 O ATOM 287 CB ALA A 48 70.822 14.544 -7.481 1.00 0.00 C ATOM 0 H ALA A 48 69.469 16.522 -7.019 1.00 0.00 H new ATOM 0 HA ALA A 48 72.260 16.126 -7.910 1.00 0.00 H new ATOM 0 HB1 ALA A 48 71.451 13.760 -7.902 1.00 0.00 H new ATOM 0 HB2 ALA A 48 70.961 14.580 -6.401 1.00 0.00 H new ATOM 0 HB3 ALA A 48 69.777 14.331 -7.705 1.00 0.00 H new ATOM 293 N ILE A 49 71.960 15.323 -10.332 1.00 0.00 N ATOM 294 CA ILE A 49 71.877 15.305 -11.830 1.00 0.00 C ATOM 295 C ILE A 49 72.001 13.857 -12.316 1.00 0.00 C ATOM 296 O ILE A 49 72.821 13.113 -11.820 1.00 0.00 O ATOM 297 CB ILE A 49 73.055 16.169 -12.331 1.00 0.00 C ATOM 298 CG1 ILE A 49 72.952 17.595 -11.767 1.00 0.00 C ATOM 299 CG2 ILE A 49 73.033 16.254 -13.863 1.00 0.00 C ATOM 300 CD1 ILE A 49 74.278 18.328 -11.981 1.00 0.00 C ATOM 0 H ILE A 49 72.794 14.882 -9.945 1.00 0.00 H new ATOM 0 HA ILE A 49 70.932 15.698 -12.205 1.00 0.00 H new ATOM 0 HB ILE A 49 73.981 15.704 -11.994 1.00 0.00 H new ATOM 0 HG12 ILE A 49 72.143 18.134 -12.260 1.00 0.00 H new ATOM 0 HG13 ILE A 49 72.711 17.560 -10.704 1.00 0.00 H new ATOM 0 HG21 ILE A 49 73.868 16.865 -14.206 1.00 0.00 H new ATOM 0 HG22 ILE A 49 73.120 15.252 -14.284 1.00 0.00 H new ATOM 0 HG23 ILE A 49 72.096 16.705 -14.189 1.00 0.00 H new ATOM 0 HD11 ILE A 49 74.204 19.339 -11.581 1.00 0.00 H new ATOM 0 HD12 ILE A 49 75.077 17.792 -11.468 1.00 0.00 H new ATOM 0 HD13 ILE A 49 74.500 18.375 -13.047 1.00 0.00 H new ATOM 312 N ASN A 50 71.181 13.467 -13.277 1.00 0.00 N ATOM 313 CA ASN A 50 71.137 12.049 -13.807 1.00 0.00 C ATOM 314 C ASN A 50 71.329 10.979 -12.708 1.00 0.00 C ATOM 315 O ASN A 50 72.044 10.012 -12.888 1.00 0.00 O ATOM 316 CB ASN A 50 72.227 11.964 -14.893 1.00 0.00 C ATOM 317 CG ASN A 50 73.626 12.174 -14.304 1.00 0.00 C ATOM 318 OD1 ASN A 50 74.111 11.350 -13.552 1.00 0.00 O ATOM 319 ND2 ASN A 50 74.302 13.243 -14.620 1.00 0.00 N ATOM 0 H ASN A 50 70.517 14.094 -13.732 1.00 0.00 H new ATOM 0 HA ASN A 50 70.150 11.832 -14.216 1.00 0.00 H new ATOM 0 HB2 ASN A 50 72.180 10.991 -15.382 1.00 0.00 H new ATOM 0 HB3 ASN A 50 72.037 12.715 -15.659 1.00 0.00 H new ATOM 0 HD21 ASN A 50 75.236 13.387 -14.237 1.00 0.00 H new ATOM 0 HD22 ASN A 50 73.897 13.935 -15.250 1.00 0.00 H new ATOM 326 N ASN A 51 70.680 11.165 -11.573 1.00 0.00 N ATOM 327 CA ASN A 51 70.800 10.210 -10.411 1.00 0.00 C ATOM 328 C ASN A 51 72.270 10.015 -9.992 1.00 0.00 C ATOM 329 O ASN A 51 72.706 8.908 -9.724 1.00 0.00 O ATOM 330 CB ASN A 51 70.176 8.885 -10.878 1.00 0.00 C ATOM 331 CG ASN A 51 68.680 9.087 -11.139 1.00 0.00 C ATOM 332 OD1 ASN A 51 68.189 8.761 -12.200 1.00 0.00 O ATOM 333 ND2 ASN A 51 67.933 9.612 -10.207 1.00 0.00 N ATOM 0 H ASN A 51 70.059 11.956 -11.400 1.00 0.00 H new ATOM 0 HA ASN A 51 70.287 10.600 -9.532 1.00 0.00 H new ATOM 0 HB2 ASN A 51 70.670 8.538 -11.785 1.00 0.00 H new ATOM 0 HB3 ASN A 51 70.323 8.115 -10.121 1.00 0.00 H new ATOM 0 HD21 ASN A 51 66.935 9.749 -10.370 1.00 0.00 H new ATOM 0 HD22 ASN A 51 68.347 9.886 -9.316 1.00 0.00 H new ATOM 340 N THR A 52 73.026 11.091 -9.935 1.00 0.00 N ATOM 341 CA THR A 52 74.411 11.026 -9.368 1.00 0.00 C ATOM 342 C THR A 52 74.689 12.259 -8.503 1.00 0.00 C ATOM 343 O THR A 52 74.013 13.268 -8.622 1.00 0.00 O ATOM 344 CB THR A 52 75.360 11.006 -10.574 1.00 0.00 C ATOM 345 OG1 THR A 52 75.141 12.160 -11.372 1.00 0.00 O ATOM 346 CG2 THR A 52 75.122 9.742 -11.409 1.00 0.00 C ATOM 0 H THR A 52 72.739 12.015 -10.259 1.00 0.00 H new ATOM 0 HA THR A 52 74.542 10.147 -8.737 1.00 0.00 H new ATOM 0 HB THR A 52 76.390 11.004 -10.218 1.00 0.00 H new ATOM 0 HG1 THR A 52 74.419 11.984 -12.011 1.00 0.00 H new ATOM 0 HG21 THR A 52 75.800 9.737 -12.262 1.00 0.00 H new ATOM 0 HG22 THR A 52 75.305 8.860 -10.795 1.00 0.00 H new ATOM 0 HG23 THR A 52 74.092 9.729 -11.764 1.00 0.00 H new ATOM 354 N CYS A 53 75.679 12.175 -7.642 1.00 0.00 N ATOM 355 CA CYS A 53 76.044 13.337 -6.768 1.00 0.00 C ATOM 356 C CYS A 53 77.569 13.495 -6.695 1.00 0.00 C ATOM 357 O CYS A 53 78.309 12.576 -6.994 1.00 0.00 O ATOM 358 CB CYS A 53 75.441 13.042 -5.378 1.00 0.00 C ATOM 359 SG CYS A 53 76.062 11.478 -4.688 1.00 0.00 S ATOM 0 H CYS A 53 76.254 11.343 -7.507 1.00 0.00 H new ATOM 0 HA CYS A 53 75.654 14.274 -7.164 1.00 0.00 H new ATOM 0 HB2 CYS A 53 75.680 13.859 -4.698 1.00 0.00 H new ATOM 0 HB3 CYS A 53 74.355 12.999 -5.455 1.00 0.00 H new ATOM 364 N ILE A 54 78.027 14.660 -6.295 1.00 0.00 N ATOM 365 CA ILE A 54 79.495 14.953 -6.276 1.00 0.00 C ATOM 366 C ILE A 54 79.986 14.977 -4.821 1.00 0.00 C ATOM 367 O ILE A 54 79.384 15.613 -3.974 1.00 0.00 O ATOM 368 CB ILE A 54 79.640 16.342 -6.939 1.00 0.00 C ATOM 369 CG1 ILE A 54 79.114 16.297 -8.382 1.00 0.00 C ATOM 370 CG2 ILE A 54 81.113 16.770 -6.976 1.00 0.00 C ATOM 371 CD1 ILE A 54 78.925 17.724 -8.904 1.00 0.00 C ATOM 0 H ILE A 54 77.437 15.429 -5.977 1.00 0.00 H new ATOM 0 HA ILE A 54 80.086 14.204 -6.803 1.00 0.00 H new ATOM 0 HB ILE A 54 79.063 17.056 -6.351 1.00 0.00 H new ATOM 0 HG12 ILE A 54 79.814 15.756 -9.018 1.00 0.00 H new ATOM 0 HG13 ILE A 54 78.168 15.757 -8.418 1.00 0.00 H new ATOM 0 HG21 ILE A 54 81.195 17.750 -7.446 1.00 0.00 H new ATOM 0 HG22 ILE A 54 81.503 16.821 -5.959 1.00 0.00 H new ATOM 0 HG23 ILE A 54 81.689 16.043 -7.549 1.00 0.00 H new ATOM 0 HD11 ILE A 54 78.552 17.691 -9.928 1.00 0.00 H new ATOM 0 HD12 ILE A 54 78.208 18.250 -8.274 1.00 0.00 H new ATOM 0 HD13 ILE A 54 79.880 18.249 -8.883 1.00 0.00 H new ATOM 383 N THR A 55 81.070 14.288 -4.537 1.00 0.00 N ATOM 384 CA THR A 55 81.615 14.254 -3.141 1.00 0.00 C ATOM 385 C THR A 55 83.148 14.324 -3.148 1.00 0.00 C ATOM 386 O THR A 55 83.790 13.898 -4.092 1.00 0.00 O ATOM 387 CB THR A 55 81.122 12.927 -2.533 1.00 0.00 C ATOM 388 OG1 THR A 55 81.609 12.818 -1.203 1.00 0.00 O ATOM 389 CG2 THR A 55 81.609 11.721 -3.351 1.00 0.00 C ATOM 0 H THR A 55 81.602 13.745 -5.217 1.00 0.00 H new ATOM 0 HA THR A 55 81.275 15.109 -2.557 1.00 0.00 H new ATOM 0 HB THR A 55 80.032 12.927 -2.543 1.00 0.00 H new ATOM 0 HG1 THR A 55 80.982 12.288 -0.668 1.00 0.00 H new ATOM 0 HG21 THR A 55 81.244 10.801 -2.895 1.00 0.00 H new ATOM 0 HG22 THR A 55 81.230 11.796 -4.370 1.00 0.00 H new ATOM 0 HG23 THR A 55 82.699 11.709 -3.369 1.00 0.00 H new ATOM 397 N ASN A 56 83.724 14.863 -2.098 1.00 0.00 N ATOM 398 CA ASN A 56 85.202 14.736 -1.880 1.00 0.00 C ATOM 399 C ASN A 56 85.496 13.768 -0.726 1.00 0.00 C ATOM 400 O ASN A 56 86.485 13.914 -0.028 1.00 0.00 O ATOM 401 CB ASN A 56 85.706 16.156 -1.555 1.00 0.00 C ATOM 402 CG ASN A 56 84.998 16.746 -0.322 1.00 0.00 C ATOM 403 OD1 ASN A 56 84.337 16.047 0.421 1.00 0.00 O ATOM 404 ND2 ASN A 56 85.115 18.023 -0.074 1.00 0.00 N ATOM 0 H ASN A 56 83.230 15.389 -1.378 1.00 0.00 H new ATOM 0 HA ASN A 56 85.704 14.333 -2.759 1.00 0.00 H new ATOM 0 HB2 ASN A 56 86.781 16.128 -1.378 1.00 0.00 H new ATOM 0 HB3 ASN A 56 85.541 16.806 -2.414 1.00 0.00 H new ATOM 0 HD21 ASN A 56 84.653 18.429 0.740 1.00 0.00 H new ATOM 0 HD22 ASN A 56 85.668 18.614 -0.694 1.00 0.00 H new ATOM 411 N GLY A 57 84.642 12.786 -0.528 1.00 0.00 N ATOM 412 CA GLY A 57 84.880 11.753 0.529 1.00 0.00 C ATOM 413 C GLY A 57 84.890 10.365 -0.117 1.00 0.00 C ATOM 414 O GLY A 57 85.904 9.923 -0.627 1.00 0.00 O ATOM 0 H GLY A 57 83.782 12.658 -1.061 1.00 0.00 H new ATOM 0 HA2 GLY A 57 85.829 11.941 1.031 1.00 0.00 H new ATOM 0 HA3 GLY A 57 84.101 11.808 1.290 1.00 0.00 H new ATOM 418 N HIS A 58 83.766 9.684 -0.093 1.00 0.00 N ATOM 419 CA HIS A 58 83.660 8.345 -0.759 1.00 0.00 C ATOM 420 C HIS A 58 82.227 8.128 -1.247 1.00 0.00 C ATOM 421 O HIS A 58 81.343 8.913 -0.949 1.00 0.00 O ATOM 422 CB HIS A 58 84.010 7.295 0.308 1.00 0.00 C ATOM 423 CG HIS A 58 85.296 7.555 1.053 1.00 0.00 C ATOM 424 ND1 HIS A 58 86.483 6.925 0.719 1.00 0.00 N ATOM 425 CD2 HIS A 58 85.592 8.375 2.115 1.00 0.00 C ATOM 426 CE1 HIS A 58 87.430 7.371 1.563 1.00 0.00 C ATOM 427 NE2 HIS A 58 86.942 8.257 2.435 1.00 0.00 N ATOM 0 H HIS A 58 82.911 10.002 0.364 1.00 0.00 H new ATOM 0 HA HIS A 58 84.329 8.274 -1.617 1.00 0.00 H new ATOM 0 HB2 HIS A 58 83.193 7.243 1.028 1.00 0.00 H new ATOM 0 HB3 HIS A 58 84.075 6.318 -0.171 1.00 0.00 H new ATOM 0 HD2 HIS A 58 84.885 9.014 2.624 1.00 0.00 H new ATOM 0 HE1 HIS A 58 88.461 7.051 1.539 1.00 0.00 H new ATOM 0 HE2 HIS A 58 87.449 8.742 3.175 1.00 0.00 H new ATOM 435 N CYS A 59 82.000 7.074 -1.994 1.00 0.00 N ATOM 436 CA CYS A 59 80.599 6.649 -2.308 1.00 0.00 C ATOM 437 C CYS A 59 80.174 5.591 -1.292 1.00 0.00 C ATOM 438 O CYS A 59 80.959 4.727 -0.941 1.00 0.00 O ATOM 439 CB CYS A 59 80.632 6.034 -3.717 1.00 0.00 C ATOM 440 SG CYS A 59 81.227 7.222 -4.955 1.00 0.00 S ATOM 0 H CYS A 59 82.728 6.487 -2.401 1.00 0.00 H new ATOM 0 HA CYS A 59 79.899 7.483 -2.265 1.00 0.00 H new ATOM 0 HB2 CYS A 59 81.278 5.156 -3.716 1.00 0.00 H new ATOM 0 HB3 CYS A 59 79.633 5.694 -3.989 1.00 0.00 H new ATOM 445 N PHE A 60 78.948 5.652 -0.818 1.00 0.00 N ATOM 446 CA PHE A 60 78.478 4.660 0.202 1.00 0.00 C ATOM 447 C PHE A 60 77.148 4.031 -0.234 1.00 0.00 C ATOM 448 O PHE A 60 76.364 4.648 -0.936 1.00 0.00 O ATOM 449 CB PHE A 60 78.351 5.447 1.525 1.00 0.00 C ATOM 450 CG PHE A 60 77.115 6.320 1.663 1.00 0.00 C ATOM 451 CD1 PHE A 60 75.922 5.770 2.229 1.00 0.00 C ATOM 452 CD2 PHE A 60 77.136 7.681 1.227 1.00 0.00 C ATOM 453 CE1 PHE A 60 74.753 6.580 2.362 1.00 0.00 C ATOM 454 CE2 PHE A 60 75.965 8.491 1.360 1.00 0.00 C ATOM 455 CZ PHE A 60 74.776 7.941 1.928 1.00 0.00 C ATOM 0 H PHE A 60 78.254 6.347 -1.095 1.00 0.00 H new ATOM 0 HA PHE A 60 79.172 3.828 0.320 1.00 0.00 H new ATOM 0 HB2 PHE A 60 78.363 4.736 2.351 1.00 0.00 H new ATOM 0 HB3 PHE A 60 79.232 6.079 1.635 1.00 0.00 H new ATOM 0 HD1 PHE A 60 75.905 4.741 2.556 1.00 0.00 H new ATOM 0 HD2 PHE A 60 78.035 8.097 0.798 1.00 0.00 H new ATOM 0 HE1 PHE A 60 73.853 6.164 2.790 1.00 0.00 H new ATOM 0 HE2 PHE A 60 75.980 9.519 1.031 1.00 0.00 H new ATOM 0 HZ PHE A 60 73.893 8.555 2.030 1.00 0.00 H new ATOM 465 N ALA A 61 76.903 2.812 0.185 1.00 0.00 N ATOM 466 CA ALA A 61 75.595 2.147 -0.093 1.00 0.00 C ATOM 467 C ALA A 61 75.285 1.143 1.018 1.00 0.00 C ATOM 468 O ALA A 61 76.176 0.489 1.530 1.00 0.00 O ATOM 469 CB ALA A 61 75.783 1.433 -1.432 1.00 0.00 C ATOM 0 H ALA A 61 77.564 2.244 0.715 1.00 0.00 H new ATOM 0 HA ALA A 61 74.766 2.853 -0.132 1.00 0.00 H new ATOM 0 HB1 ALA A 61 74.860 0.920 -1.703 1.00 0.00 H new ATOM 0 HB2 ALA A 61 76.032 2.163 -2.202 1.00 0.00 H new ATOM 0 HB3 ALA A 61 76.591 0.706 -1.347 1.00 0.00 H new ATOM 475 N ILE A 62 74.031 1.022 1.386 1.00 0.00 N ATOM 476 CA ILE A 62 73.657 0.196 2.575 1.00 0.00 C ATOM 477 C ILE A 62 72.317 -0.520 2.327 1.00 0.00 C ATOM 478 O ILE A 62 71.464 -0.020 1.616 1.00 0.00 O ATOM 479 CB ILE A 62 73.578 1.196 3.750 1.00 0.00 C ATOM 480 CG1 ILE A 62 73.273 0.445 5.051 1.00 0.00 C ATOM 481 CG2 ILE A 62 72.488 2.252 3.506 1.00 0.00 C ATOM 482 CD1 ILE A 62 73.549 1.360 6.248 1.00 0.00 C ATOM 0 H ILE A 62 73.246 1.464 0.909 1.00 0.00 H new ATOM 0 HA ILE A 62 74.379 -0.593 2.785 1.00 0.00 H new ATOM 0 HB ILE A 62 74.540 1.702 3.829 1.00 0.00 H new ATOM 0 HG12 ILE A 62 72.232 0.121 5.060 1.00 0.00 H new ATOM 0 HG13 ILE A 62 73.887 -0.453 5.117 1.00 0.00 H new ATOM 0 HG21 ILE A 62 72.455 2.942 4.349 1.00 0.00 H new ATOM 0 HG22 ILE A 62 72.714 2.804 2.594 1.00 0.00 H new ATOM 0 HG23 ILE A 62 71.521 1.760 3.402 1.00 0.00 H new ATOM 0 HD11 ILE A 62 73.332 0.825 7.173 1.00 0.00 H new ATOM 0 HD12 ILE A 62 74.596 1.662 6.241 1.00 0.00 H new ATOM 0 HD13 ILE A 62 72.916 2.245 6.183 1.00 0.00 H new ATOM 494 N ILE A 63 72.146 -1.684 2.913 1.00 0.00 N ATOM 495 CA ILE A 63 70.871 -2.454 2.761 1.00 0.00 C ATOM 496 C ILE A 63 70.444 -3.020 4.125 1.00 0.00 C ATOM 497 O ILE A 63 71.280 -3.394 4.927 1.00 0.00 O ATOM 498 CB ILE A 63 71.187 -3.569 1.738 1.00 0.00 C ATOM 499 CG1 ILE A 63 69.931 -4.410 1.480 1.00 0.00 C ATOM 500 CG2 ILE A 63 72.307 -4.486 2.248 1.00 0.00 C ATOM 501 CD1 ILE A 63 70.129 -5.252 0.218 1.00 0.00 C ATOM 0 H ILE A 63 72.847 -2.138 3.498 1.00 0.00 H new ATOM 0 HA ILE A 63 70.041 -1.840 2.412 1.00 0.00 H new ATOM 0 HB ILE A 63 71.516 -3.094 0.814 1.00 0.00 H new ATOM 0 HG12 ILE A 63 69.733 -5.057 2.334 1.00 0.00 H new ATOM 0 HG13 ILE A 63 69.063 -3.760 1.364 1.00 0.00 H new ATOM 0 HG21 ILE A 63 72.508 -5.261 1.508 1.00 0.00 H new ATOM 0 HG22 ILE A 63 73.211 -3.899 2.414 1.00 0.00 H new ATOM 0 HG23 ILE A 63 71.999 -4.950 3.185 1.00 0.00 H new ATOM 0 HD11 ILE A 63 69.236 -5.849 0.035 1.00 0.00 H new ATOM 0 HD12 ILE A 63 70.307 -4.595 -0.634 1.00 0.00 H new ATOM 0 HD13 ILE A 63 70.986 -5.912 0.352 1.00 0.00 H new ATOM 513 N GLU A 64 69.157 -3.088 4.378 1.00 0.00 N ATOM 514 CA GLU A 64 68.657 -3.370 5.761 1.00 0.00 C ATOM 515 C GLU A 64 67.343 -4.152 5.691 1.00 0.00 C ATOM 516 O GLU A 64 66.548 -3.947 4.792 1.00 0.00 O ATOM 517 CB GLU A 64 68.427 -1.999 6.404 1.00 0.00 C ATOM 518 CG GLU A 64 69.758 -1.262 6.566 1.00 0.00 C ATOM 519 CD GLU A 64 69.551 -0.023 7.440 1.00 0.00 C ATOM 520 OE1 GLU A 64 69.690 -0.145 8.646 1.00 0.00 O ATOM 521 OE2 GLU A 64 69.258 1.024 6.889 1.00 0.00 O ATOM 0 H GLU A 64 68.426 -2.959 3.678 1.00 0.00 H new ATOM 0 HA GLU A 64 69.363 -3.969 6.336 1.00 0.00 H new ATOM 0 HB2 GLU A 64 67.749 -1.409 5.787 1.00 0.00 H new ATOM 0 HB3 GLU A 64 67.949 -2.121 7.376 1.00 0.00 H new ATOM 0 HG2 GLU A 64 70.498 -1.921 7.020 1.00 0.00 H new ATOM 0 HG3 GLU A 64 70.146 -0.971 5.590 1.00 0.00 H new ATOM 528 N GLU A 65 67.119 -5.038 6.637 1.00 0.00 N ATOM 529 CA GLU A 65 65.900 -5.904 6.606 1.00 0.00 C ATOM 530 C GLU A 65 64.845 -5.368 7.582 1.00 0.00 C ATOM 531 O GLU A 65 65.069 -5.324 8.780 1.00 0.00 O ATOM 532 CB GLU A 65 66.407 -7.283 7.046 1.00 0.00 C ATOM 533 CG GLU A 65 65.286 -8.330 6.941 1.00 0.00 C ATOM 534 CD GLU A 65 64.500 -8.414 8.257 1.00 0.00 C ATOM 535 OE1 GLU A 65 65.095 -8.220 9.307 1.00 0.00 O ATOM 536 OE2 GLU A 65 63.313 -8.687 8.194 1.00 0.00 O ATOM 0 H GLU A 65 67.736 -5.197 7.434 1.00 0.00 H new ATOM 0 HA GLU A 65 65.424 -5.934 5.626 1.00 0.00 H new ATOM 0 HB2 GLU A 65 67.251 -7.582 6.424 1.00 0.00 H new ATOM 0 HB3 GLU A 65 66.770 -7.233 8.073 1.00 0.00 H new ATOM 0 HG2 GLU A 65 64.612 -8.069 6.125 1.00 0.00 H new ATOM 0 HG3 GLU A 65 65.712 -9.305 6.703 1.00 0.00 H new ATOM 543 N ASP A 66 63.703 -4.966 7.069 1.00 0.00 N ATOM 544 CA ASP A 66 62.642 -4.352 7.931 1.00 0.00 C ATOM 545 C ASP A 66 61.733 -5.438 8.523 1.00 0.00 C ATOM 546 O ASP A 66 61.865 -6.602 8.200 1.00 0.00 O ATOM 547 CB ASP A 66 61.859 -3.392 7.011 1.00 0.00 C ATOM 548 CG ASP A 66 61.153 -4.138 5.865 1.00 0.00 C ATOM 549 OD1 ASP A 66 61.627 -5.192 5.472 1.00 0.00 O ATOM 550 OD2 ASP A 66 60.143 -3.636 5.400 1.00 0.00 O ATOM 0 H ASP A 66 63.460 -5.038 6.081 1.00 0.00 H new ATOM 0 HA ASP A 66 63.066 -3.817 8.781 1.00 0.00 H new ATOM 0 HB2 ASP A 66 61.120 -2.849 7.599 1.00 0.00 H new ATOM 0 HB3 ASP A 66 62.542 -2.651 6.595 1.00 0.00 H new ATOM 555 N ASP A 67 60.811 -5.052 9.378 1.00 0.00 N ATOM 556 CA ASP A 67 59.980 -6.060 10.128 1.00 0.00 C ATOM 557 C ASP A 67 59.162 -6.956 9.180 1.00 0.00 C ATOM 558 O ASP A 67 58.693 -8.006 9.586 1.00 0.00 O ATOM 559 CB ASP A 67 59.036 -5.246 11.021 1.00 0.00 C ATOM 560 CG ASP A 67 59.851 -4.495 12.077 1.00 0.00 C ATOM 561 OD1 ASP A 67 60.735 -5.101 12.660 1.00 0.00 O ATOM 562 OD2 ASP A 67 59.575 -3.323 12.287 1.00 0.00 O ATOM 0 H ASP A 67 60.596 -4.078 9.591 1.00 0.00 H new ATOM 0 HA ASP A 67 60.623 -6.728 10.702 1.00 0.00 H new ATOM 0 HB2 ASP A 67 58.466 -4.540 10.417 1.00 0.00 H new ATOM 0 HB3 ASP A 67 58.316 -5.906 11.504 1.00 0.00 H new ATOM 567 N GLN A 68 58.989 -6.559 7.935 1.00 0.00 N ATOM 568 CA GLN A 68 58.236 -7.411 6.954 1.00 0.00 C ATOM 569 C GLN A 68 59.174 -8.348 6.172 1.00 0.00 C ATOM 570 O GLN A 68 58.709 -9.247 5.492 1.00 0.00 O ATOM 571 CB GLN A 68 57.556 -6.424 6.004 1.00 0.00 C ATOM 572 CG GLN A 68 56.432 -5.693 6.744 1.00 0.00 C ATOM 573 CD GLN A 68 55.780 -4.675 5.805 1.00 0.00 C ATOM 574 OE1 GLN A 68 56.452 -4.031 5.025 1.00 0.00 O ATOM 575 NE2 GLN A 68 54.488 -4.500 5.850 1.00 0.00 N ATOM 0 H GLN A 68 59.339 -5.679 7.557 1.00 0.00 H new ATOM 0 HA GLN A 68 57.522 -8.058 7.464 1.00 0.00 H new ATOM 0 HB2 GLN A 68 58.284 -5.706 5.627 1.00 0.00 H new ATOM 0 HB3 GLN A 68 57.153 -6.953 5.140 1.00 0.00 H new ATOM 0 HG2 GLN A 68 55.688 -6.408 7.095 1.00 0.00 H new ATOM 0 HG3 GLN A 68 56.830 -5.189 7.625 1.00 0.00 H new ATOM 0 HE21 GLN A 68 53.923 -5.040 6.505 1.00 0.00 H new ATOM 0 HE22 GLN A 68 54.043 -3.823 5.230 1.00 0.00 H new ATOM 584 N GLY A 69 60.475 -8.151 6.257 1.00 0.00 N ATOM 585 CA GLY A 69 61.441 -9.070 5.575 1.00 0.00 C ATOM 586 C GLY A 69 61.767 -8.577 4.155 1.00 0.00 C ATOM 587 O GLY A 69 62.204 -9.354 3.325 1.00 0.00 O ATOM 0 H GLY A 69 60.907 -7.386 6.775 1.00 0.00 H new ATOM 0 HA2 GLY A 69 62.359 -9.137 6.160 1.00 0.00 H new ATOM 0 HA3 GLY A 69 61.020 -10.074 5.527 1.00 0.00 H new ATOM 591 N GLU A 70 61.556 -7.308 3.870 1.00 0.00 N ATOM 592 CA GLU A 70 62.046 -6.721 2.583 1.00 0.00 C ATOM 593 C GLU A 70 63.378 -6.002 2.812 1.00 0.00 C ATOM 594 O GLU A 70 63.586 -5.401 3.852 1.00 0.00 O ATOM 595 CB GLU A 70 60.966 -5.721 2.163 1.00 0.00 C ATOM 596 CG GLU A 70 59.685 -6.473 1.794 1.00 0.00 C ATOM 597 CD GLU A 70 58.628 -5.481 1.304 1.00 0.00 C ATOM 598 OE1 GLU A 70 58.977 -4.613 0.519 1.00 0.00 O ATOM 599 OE2 GLU A 70 57.489 -5.604 1.723 1.00 0.00 O ATOM 0 H GLU A 70 61.063 -6.655 4.479 1.00 0.00 H new ATOM 0 HA GLU A 70 62.215 -7.480 1.820 1.00 0.00 H new ATOM 0 HB2 GLU A 70 60.768 -5.022 2.975 1.00 0.00 H new ATOM 0 HB3 GLU A 70 61.312 -5.133 1.313 1.00 0.00 H new ATOM 0 HG2 GLU A 70 59.895 -7.209 1.018 1.00 0.00 H new ATOM 0 HG3 GLU A 70 59.311 -7.020 2.659 1.00 0.00 H new ATOM 606 N THR A 71 64.273 -6.069 1.852 1.00 0.00 N ATOM 607 CA THR A 71 65.570 -5.330 1.962 1.00 0.00 C ATOM 608 C THR A 71 65.468 -3.974 1.259 1.00 0.00 C ATOM 609 O THR A 71 65.136 -3.901 0.089 1.00 0.00 O ATOM 610 CB THR A 71 66.606 -6.216 1.261 1.00 0.00 C ATOM 611 OG1 THR A 71 66.078 -6.693 0.030 1.00 0.00 O ATOM 612 CG2 THR A 71 66.958 -7.399 2.163 1.00 0.00 C ATOM 0 H THR A 71 64.158 -6.607 0.993 1.00 0.00 H new ATOM 0 HA THR A 71 65.840 -5.135 3.000 1.00 0.00 H new ATOM 0 HB THR A 71 67.504 -5.632 1.061 1.00 0.00 H new ATOM 0 HG1 THR A 71 65.590 -5.971 -0.418 1.00 0.00 H new ATOM 0 HG21 THR A 71 67.695 -8.030 1.665 1.00 0.00 H new ATOM 0 HG22 THR A 71 67.371 -7.030 3.102 1.00 0.00 H new ATOM 0 HG23 THR A 71 66.060 -7.982 2.366 1.00 0.00 H new ATOM 620 N THR A 72 65.753 -2.907 1.972 1.00 0.00 N ATOM 621 CA THR A 72 65.719 -1.541 1.361 1.00 0.00 C ATOM 622 C THR A 72 67.129 -1.103 0.959 1.00 0.00 C ATOM 623 O THR A 72 67.983 -0.899 1.804 1.00 0.00 O ATOM 624 CB THR A 72 65.164 -0.626 2.455 1.00 0.00 C ATOM 625 OG1 THR A 72 65.845 -0.878 3.677 1.00 0.00 O ATOM 626 CG2 THR A 72 63.671 -0.895 2.635 1.00 0.00 C ATOM 0 H THR A 72 66.010 -2.927 2.959 1.00 0.00 H new ATOM 0 HA THR A 72 65.109 -1.511 0.458 1.00 0.00 H new ATOM 0 HB THR A 72 65.312 0.415 2.168 1.00 0.00 H new ATOM 0 HG1 THR A 72 66.811 -0.899 3.515 1.00 0.00 H new ATOM 0 HG21 THR A 72 63.275 -0.244 3.414 1.00 0.00 H new ATOM 0 HG22 THR A 72 63.150 -0.698 1.698 1.00 0.00 H new ATOM 0 HG23 THR A 72 63.521 -1.936 2.922 1.00 0.00 H new ATOM 634 N LEU A 73 67.368 -0.960 -0.326 1.00 0.00 N ATOM 635 CA LEU A 73 68.723 -0.558 -0.818 1.00 0.00 C ATOM 636 C LEU A 73 68.764 0.950 -1.087 1.00 0.00 C ATOM 637 O LEU A 73 67.918 1.481 -1.787 1.00 0.00 O ATOM 638 CB LEU A 73 68.922 -1.337 -2.120 1.00 0.00 C ATOM 639 CG LEU A 73 69.205 -2.808 -1.800 1.00 0.00 C ATOM 640 CD1 LEU A 73 67.885 -3.547 -1.572 1.00 0.00 C ATOM 641 CD2 LEU A 73 69.950 -3.450 -2.972 1.00 0.00 C ATOM 0 H LEU A 73 66.674 -1.107 -1.059 1.00 0.00 H new ATOM 0 HA LEU A 73 69.505 -0.774 -0.090 1.00 0.00 H new ATOM 0 HB2 LEU A 73 68.032 -1.255 -2.744 1.00 0.00 H new ATOM 0 HB3 LEU A 73 69.750 -0.912 -2.687 1.00 0.00 H new ATOM 0 HG LEU A 73 69.816 -2.871 -0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 73 68.088 -4.593 -1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 73 67.352 -3.091 -0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 73 67.273 -3.484 -2.471 1.00 0.00 H new ATOM 0 HD21 LEU A 73 70.152 -4.497 -2.745 1.00 0.00 H new ATOM 0 HD22 LEU A 73 69.338 -3.385 -3.872 1.00 0.00 H new ATOM 0 HD23 LEU A 73 70.892 -2.926 -3.135 1.00 0.00 H new ATOM 653 N ALA A 74 69.743 1.632 -0.536 1.00 0.00 N ATOM 654 CA ALA A 74 69.905 3.095 -0.799 1.00 0.00 C ATOM 655 C ALA A 74 71.391 3.465 -0.855 1.00 0.00 C ATOM 656 O ALA A 74 72.205 2.867 -0.175 1.00 0.00 O ATOM 657 CB ALA A 74 69.226 3.788 0.386 1.00 0.00 C ATOM 0 H ALA A 74 70.441 1.231 0.090 1.00 0.00 H new ATOM 0 HA ALA A 74 69.468 3.392 -1.753 1.00 0.00 H new ATOM 0 HB1 ALA A 74 69.302 4.869 0.268 1.00 0.00 H new ATOM 0 HB2 ALA A 74 68.175 3.500 0.423 1.00 0.00 H new ATOM 0 HB3 ALA A 74 69.717 3.489 1.312 1.00 0.00 H new ATOM 663 N SER A 75 71.737 4.443 -1.661 1.00 0.00 N ATOM 664 CA SER A 75 73.159 4.903 -1.751 1.00 0.00 C ATOM 665 C SER A 75 73.202 6.421 -1.948 1.00 0.00 C ATOM 666 O SER A 75 72.195 7.036 -2.258 1.00 0.00 O ATOM 667 CB SER A 75 73.742 4.180 -2.964 1.00 0.00 C ATOM 668 OG SER A 75 73.121 4.667 -4.146 1.00 0.00 O ATOM 0 H SER A 75 71.087 4.946 -2.265 1.00 0.00 H new ATOM 0 HA SER A 75 73.725 4.682 -0.846 1.00 0.00 H new ATOM 0 HB2 SER A 75 74.819 4.340 -3.013 1.00 0.00 H new ATOM 0 HB3 SER A 75 73.583 3.106 -2.872 1.00 0.00 H new ATOM 0 HG SER A 75 73.798 5.070 -4.729 1.00 0.00 H new ATOM 674 N GLY A 76 74.359 7.022 -1.769 1.00 0.00 N ATOM 675 CA GLY A 76 74.481 8.506 -1.917 1.00 0.00 C ATOM 676 C GLY A 76 75.927 8.948 -1.677 1.00 0.00 C ATOM 677 O GLY A 76 76.833 8.133 -1.637 1.00 0.00 O ATOM 0 H GLY A 76 75.226 6.543 -1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 76 74.163 8.806 -2.916 1.00 0.00 H new ATOM 0 HA3 GLY A 76 73.819 9.004 -1.209 1.00 0.00 H new ATOM 681 N CYS A 77 76.136 10.236 -1.516 1.00 0.00 N ATOM 682 CA CYS A 77 77.522 10.788 -1.376 1.00 0.00 C ATOM 683 C CYS A 77 77.873 10.970 0.103 1.00 0.00 C ATOM 684 O CYS A 77 77.096 11.519 0.865 1.00 0.00 O ATOM 685 CB CYS A 77 77.475 12.151 -2.079 1.00 0.00 C ATOM 686 SG CYS A 77 77.842 11.959 -3.842 1.00 0.00 S ATOM 0 H CYS A 77 75.395 10.935 -1.475 1.00 0.00 H new ATOM 0 HA CYS A 77 78.274 10.126 -1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 77 76.490 12.600 -1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 77 78.196 12.829 -1.622 1.00 0.00 H new ATOM 691 N MET A 78 79.039 10.511 0.508 1.00 0.00 N ATOM 692 CA MET A 78 79.497 10.717 1.917 1.00 0.00 C ATOM 693 C MET A 78 80.453 11.911 1.990 1.00 0.00 C ATOM 694 O MET A 78 81.476 11.930 1.328 1.00 0.00 O ATOM 695 CB MET A 78 80.225 9.423 2.290 1.00 0.00 C ATOM 696 CG MET A 78 80.432 9.370 3.804 1.00 0.00 C ATOM 697 SD MET A 78 81.244 7.816 4.251 1.00 0.00 S ATOM 698 CE MET A 78 79.809 6.733 4.032 1.00 0.00 C ATOM 0 H MET A 78 79.694 10.000 -0.084 1.00 0.00 H new ATOM 0 HA MET A 78 78.670 10.929 2.595 1.00 0.00 H new ATOM 0 HB2 MET A 78 79.646 8.560 1.961 1.00 0.00 H new ATOM 0 HB3 MET A 78 81.187 9.375 1.779 1.00 0.00 H new ATOM 0 HG2 MET A 78 81.039 10.216 4.128 1.00 0.00 H new ATOM 0 HG3 MET A 78 79.473 9.451 4.315 1.00 0.00 H new ATOM 0 HE1 MET A 78 79.471 6.376 5.005 1.00 0.00 H new ATOM 0 HE2 MET A 78 79.005 7.288 3.549 1.00 0.00 H new ATOM 0 HE3 MET A 78 80.087 5.882 3.410 1.00 0.00 H new ATOM 708 N LYS A 79 80.120 12.902 2.789 1.00 0.00 N ATOM 709 CA LYS A 79 80.980 14.130 2.893 1.00 0.00 C ATOM 710 C LYS A 79 82.332 13.787 3.534 1.00 0.00 C ATOM 711 O LYS A 79 82.495 12.731 4.119 1.00 0.00 O ATOM 712 CB LYS A 79 80.196 15.143 3.751 1.00 0.00 C ATOM 713 CG LYS A 79 79.907 14.580 5.152 1.00 0.00 C ATOM 714 CD LYS A 79 79.426 15.712 6.065 1.00 0.00 C ATOM 715 CE LYS A 79 79.679 15.340 7.528 1.00 0.00 C ATOM 716 NZ LYS A 79 79.659 16.636 8.261 1.00 0.00 N ATOM 0 H LYS A 79 79.286 12.913 3.376 1.00 0.00 H new ATOM 0 HA LYS A 79 81.197 14.547 1.910 1.00 0.00 H new ATOM 0 HB2 LYS A 79 80.767 16.068 3.839 1.00 0.00 H new ATOM 0 HB3 LYS A 79 79.258 15.393 3.256 1.00 0.00 H new ATOM 0 HG2 LYS A 79 79.149 13.799 5.093 1.00 0.00 H new ATOM 0 HG3 LYS A 79 80.806 14.122 5.565 1.00 0.00 H new ATOM 0 HD2 LYS A 79 79.948 16.637 5.820 1.00 0.00 H new ATOM 0 HD3 LYS A 79 78.363 15.894 5.905 1.00 0.00 H new ATOM 0 HE2 LYS A 79 78.911 14.663 7.902 1.00 0.00 H new ATOM 0 HE3 LYS A 79 80.637 14.833 7.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 79.826 16.465 9.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 80.405 17.258 7.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 78.733 17.092 8.135 1.00 0.00 H new ATOM 994 N ARG A 97 72.001 -6.071 8.631 1.00 0.00 N ATOM 995 CA ARG A 97 72.185 -5.229 7.411 1.00 0.00 C ATOM 996 C ARG A 97 73.570 -5.465 6.798 1.00 0.00 C ATOM 997 O ARG A 97 74.444 -6.037 7.427 1.00 0.00 O ATOM 998 CB ARG A 97 72.017 -3.771 7.881 1.00 0.00 C ATOM 999 CG ARG A 97 73.070 -3.406 8.940 1.00 0.00 C ATOM 1000 CD ARG A 97 72.792 -1.997 9.473 1.00 0.00 C ATOM 1001 NE ARG A 97 73.949 -1.665 10.371 1.00 0.00 N ATOM 1002 CZ ARG A 97 73.868 -0.746 11.318 1.00 0.00 C ATOM 1003 NH1 ARG A 97 72.778 -0.044 11.535 1.00 0.00 N ATOM 1004 NH2 ARG A 97 74.916 -0.521 12.065 1.00 0.00 N ATOM 0 HA ARG A 97 71.462 -5.475 6.633 1.00 0.00 H new ATOM 0 HB2 ARG A 97 72.106 -3.098 7.028 1.00 0.00 H new ATOM 0 HB3 ARG A 97 71.018 -3.632 8.294 1.00 0.00 H new ATOM 0 HG2 ARG A 97 73.044 -4.127 9.757 1.00 0.00 H new ATOM 0 HG3 ARG A 97 74.069 -3.452 8.506 1.00 0.00 H new ATOM 0 HD2 ARG A 97 72.711 -1.279 8.657 1.00 0.00 H new ATOM 0 HD3 ARG A 97 71.850 -1.965 10.020 1.00 0.00 H new ATOM 0 HE ARG A 97 74.828 -2.166 10.246 1.00 0.00 H new ATOM 0 HH11 ARG A 97 71.949 -0.198 10.961 1.00 0.00 H new ATOM 0 HH12 ARG A 97 72.761 0.655 12.277 1.00 0.00 H new ATOM 0 HH21 ARG A 97 75.775 -1.050 11.912 1.00 0.00 H new ATOM 0 HH22 ARG A 97 74.876 0.184 12.801 1.00 0.00 H new ATOM 1018 N THR A 98 73.762 -5.028 5.575 1.00 0.00 N ATOM 1019 CA THR A 98 75.118 -5.056 4.947 1.00 0.00 C ATOM 1020 C THR A 98 75.445 -3.673 4.382 1.00 0.00 C ATOM 1021 O THR A 98 74.557 -2.950 3.967 1.00 0.00 O ATOM 1022 CB THR A 98 75.021 -6.090 3.821 1.00 0.00 C ATOM 1023 OG1 THR A 98 74.421 -7.277 4.321 1.00 0.00 O ATOM 1024 CG2 THR A 98 76.422 -6.407 3.299 1.00 0.00 C ATOM 0 H THR A 98 73.026 -4.649 4.980 1.00 0.00 H new ATOM 0 HA THR A 98 75.904 -5.313 5.657 1.00 0.00 H new ATOM 0 HB THR A 98 74.414 -5.690 3.009 1.00 0.00 H new ATOM 0 HG1 THR A 98 75.117 -7.939 4.514 1.00 0.00 H new ATOM 0 HG21 THR A 98 76.354 -7.143 2.498 1.00 0.00 H new ATOM 0 HG22 THR A 98 76.883 -5.496 2.917 1.00 0.00 H new ATOM 0 HG23 THR A 98 77.030 -6.809 4.110 1.00 0.00 H new ATOM 1032 N ILE A 99 76.706 -3.307 4.365 1.00 0.00 N ATOM 1033 CA ILE A 99 77.102 -1.941 3.901 1.00 0.00 C ATOM 1034 C ILE A 99 78.423 -2.009 3.122 1.00 0.00 C ATOM 1035 O ILE A 99 79.209 -2.924 3.305 1.00 0.00 O ATOM 1036 CB ILE A 99 77.219 -1.090 5.183 1.00 0.00 C ATOM 1037 CG1 ILE A 99 77.552 0.363 4.812 1.00 0.00 C ATOM 1038 CG2 ILE A 99 78.308 -1.641 6.114 1.00 0.00 C ATOM 1039 CD1 ILE A 99 77.331 1.269 6.025 1.00 0.00 C ATOM 0 H ILE A 99 77.482 -3.902 4.655 1.00 0.00 H new ATOM 0 HA ILE A 99 76.376 -1.502 3.216 1.00 0.00 H new ATOM 0 HB ILE A 99 76.264 -1.130 5.706 1.00 0.00 H new ATOM 0 HG12 ILE A 99 78.587 0.435 4.476 1.00 0.00 H new ATOM 0 HG13 ILE A 99 76.924 0.690 3.983 1.00 0.00 H new ATOM 0 HG21 ILE A 99 78.369 -1.022 7.009 1.00 0.00 H new ATOM 0 HG22 ILE A 99 78.062 -2.665 6.396 1.00 0.00 H new ATOM 0 HG23 ILE A 99 79.268 -1.628 5.598 1.00 0.00 H new ATOM 0 HD11 ILE A 99 77.568 2.299 5.758 1.00 0.00 H new ATOM 0 HD12 ILE A 99 76.290 1.207 6.341 1.00 0.00 H new ATOM 0 HD13 ILE A 99 77.978 0.948 6.842 1.00 0.00 H new ATOM 1051 N GLU A 100 78.659 -1.045 2.260 1.00 0.00 N ATOM 1052 CA GLU A 100 79.914 -1.034 1.445 1.00 0.00 C ATOM 1053 C GLU A 100 80.417 0.400 1.250 1.00 0.00 C ATOM 1054 O GLU A 100 79.642 1.340 1.241 1.00 0.00 O ATOM 1055 CB GLU A 100 79.527 -1.655 0.102 1.00 0.00 C ATOM 1056 CG GLU A 100 79.190 -3.135 0.295 1.00 0.00 C ATOM 1057 CD GLU A 100 78.990 -3.796 -1.070 1.00 0.00 C ATOM 1058 OE1 GLU A 100 77.954 -3.565 -1.671 1.00 0.00 O ATOM 1059 OE2 GLU A 100 79.875 -4.522 -1.490 1.00 0.00 O ATOM 0 H GLU A 100 78.030 -0.261 2.087 1.00 0.00 H new ATOM 0 HA GLU A 100 80.719 -1.585 1.931 1.00 0.00 H new ATOM 0 HB2 GLU A 100 78.670 -1.129 -0.319 1.00 0.00 H new ATOM 0 HB3 GLU A 100 80.347 -1.549 -0.608 1.00 0.00 H new ATOM 0 HG2 GLU A 100 79.993 -3.634 0.838 1.00 0.00 H new ATOM 0 HG3 GLU A 100 78.287 -3.238 0.896 1.00 0.00 H new ATOM 1066 N CYS A 101 81.714 0.559 1.089 1.00 0.00 N ATOM 1067 CA CYS A 101 82.316 1.915 0.898 1.00 0.00 C ATOM 1068 C CYS A 101 83.456 1.825 -0.123 1.00 0.00 C ATOM 1069 O CYS A 101 84.204 0.862 -0.126 1.00 0.00 O ATOM 1070 CB CYS A 101 82.869 2.309 2.271 1.00 0.00 C ATOM 1071 SG CYS A 101 81.513 2.547 3.448 1.00 0.00 S ATOM 0 H CYS A 101 82.387 -0.207 1.082 1.00 0.00 H new ATOM 0 HA CYS A 101 81.594 2.643 0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 101 83.544 1.534 2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 101 83.452 3.226 2.187 1.00 0.00 H new ATOM 0 HG CYS A 101 80.378 2.325 2.854 1.00 0.00 H new ATOM 1076 N CYS A 102 83.591 2.814 -0.980 1.00 0.00 N ATOM 1077 CA CYS A 102 84.604 2.726 -2.088 1.00 0.00 C ATOM 1078 C CYS A 102 84.987 4.120 -2.599 1.00 0.00 C ATOM 1079 O CYS A 102 84.141 4.981 -2.767 1.00 0.00 O ATOM 1080 CB CYS A 102 83.975 1.870 -3.204 1.00 0.00 C ATOM 1081 SG CYS A 102 82.364 2.525 -3.734 1.00 0.00 S ATOM 0 H CYS A 102 83.046 3.676 -0.961 1.00 0.00 H new ATOM 0 HA CYS A 102 85.527 2.269 -1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 102 84.651 1.834 -4.058 1.00 0.00 H new ATOM 0 HB3 CYS A 102 83.852 0.846 -2.851 1.00 0.00 H new ATOM 1086 N ARG A 103 86.263 4.334 -2.844 1.00 0.00 N ATOM 1087 CA ARG A 103 86.772 5.702 -3.176 1.00 0.00 C ATOM 1088 C ARG A 103 87.186 5.782 -4.654 1.00 0.00 C ATOM 1089 O ARG A 103 88.239 6.300 -4.990 1.00 0.00 O ATOM 1090 CB ARG A 103 87.986 5.895 -2.258 1.00 0.00 C ATOM 1091 CG ARG A 103 88.175 7.384 -1.960 1.00 0.00 C ATOM 1092 CD ARG A 103 89.462 7.586 -1.155 1.00 0.00 C ATOM 1093 NE ARG A 103 89.493 9.045 -0.796 1.00 0.00 N ATOM 1094 CZ ARG A 103 90.188 9.507 0.230 1.00 0.00 C ATOM 1095 NH1 ARG A 103 90.915 8.729 1.003 1.00 0.00 N ATOM 1096 NH2 ARG A 103 90.155 10.786 0.483 1.00 0.00 N ATOM 0 H ARG A 103 86.979 3.608 -2.827 1.00 0.00 H new ATOM 0 HA ARG A 103 86.017 6.474 -3.028 1.00 0.00 H new ATOM 0 HB2 ARG A 103 87.843 5.343 -1.329 1.00 0.00 H new ATOM 0 HB3 ARG A 103 88.881 5.493 -2.733 1.00 0.00 H new ATOM 0 HG2 ARG A 103 88.224 7.948 -2.891 1.00 0.00 H new ATOM 0 HG3 ARG A 103 87.320 7.765 -1.401 1.00 0.00 H new ATOM 0 HD2 ARG A 103 89.466 6.963 -0.261 1.00 0.00 H new ATOM 0 HD3 ARG A 103 90.338 7.308 -1.741 1.00 0.00 H new ATOM 0 HE ARG A 103 88.959 9.703 -1.364 1.00 0.00 H new ATOM 0 HH11 ARG A 103 90.958 7.726 0.821 1.00 0.00 H new ATOM 0 HH12 ARG A 103 91.435 9.129 1.784 1.00 0.00 H new ATOM 0 HH21 ARG A 103 89.601 11.408 -0.105 1.00 0.00 H new ATOM 0 HH22 ARG A 103 90.683 11.164 1.269 1.00 0.00 H new ATOM 1110 N THR A 104 86.354 5.272 -5.531 1.00 0.00 N ATOM 1111 CA THR A 104 86.648 5.326 -6.998 1.00 0.00 C ATOM 1112 C THR A 104 85.359 5.586 -7.780 1.00 0.00 C ATOM 1113 O THR A 104 84.282 5.230 -7.346 1.00 0.00 O ATOM 1114 CB THR A 104 87.237 3.955 -7.337 1.00 0.00 C ATOM 1115 OG1 THR A 104 86.396 2.934 -6.821 1.00 0.00 O ATOM 1116 CG2 THR A 104 88.630 3.830 -6.717 1.00 0.00 C ATOM 0 H THR A 104 85.474 4.816 -5.290 1.00 0.00 H new ATOM 0 HA THR A 104 87.337 6.129 -7.259 1.00 0.00 H new ATOM 0 HB THR A 104 87.310 3.851 -8.420 1.00 0.00 H new ATOM 0 HG1 THR A 104 86.774 2.057 -7.041 1.00 0.00 H new ATOM 0 HG21 THR A 104 89.049 2.853 -6.959 1.00 0.00 H new ATOM 0 HG22 THR A 104 89.277 4.611 -7.115 1.00 0.00 H new ATOM 0 HG23 THR A 104 88.557 3.936 -5.635 1.00 0.00 H new ATOM 1124 N ASN A 105 85.470 6.202 -8.933 1.00 0.00 N ATOM 1125 CA ASN A 105 84.263 6.806 -9.598 1.00 0.00 C ATOM 1126 C ASN A 105 83.208 5.744 -9.937 1.00 0.00 C ATOM 1127 O ASN A 105 83.512 4.702 -10.488 1.00 0.00 O ATOM 1128 CB ASN A 105 84.771 7.511 -10.871 1.00 0.00 C ATOM 1129 CG ASN A 105 85.481 6.517 -11.802 1.00 0.00 C ATOM 1130 OD1 ASN A 105 86.402 5.837 -11.396 1.00 0.00 O ATOM 1131 ND2 ASN A 105 85.087 6.406 -13.041 1.00 0.00 N ATOM 0 H ASN A 105 86.344 6.315 -9.446 1.00 0.00 H new ATOM 0 HA ASN A 105 83.771 7.511 -8.928 1.00 0.00 H new ATOM 0 HB2 ASN A 105 83.934 7.972 -11.395 1.00 0.00 H new ATOM 0 HB3 ASN A 105 85.457 8.313 -10.598 1.00 0.00 H new ATOM 0 HD21 ASN A 105 85.552 5.749 -13.667 1.00 0.00 H new ATOM 0 HD22 ASN A 105 84.314 6.976 -13.383 1.00 0.00 H new ATOM 1138 N LEU A 106 81.962 6.021 -9.601 1.00 0.00 N ATOM 1139 CA LEU A 106 80.819 5.080 -9.884 1.00 0.00 C ATOM 1140 C LEU A 106 81.098 3.663 -9.360 1.00 0.00 C ATOM 1141 O LEU A 106 80.568 2.697 -9.883 1.00 0.00 O ATOM 1142 CB LEU A 106 80.652 5.056 -11.412 1.00 0.00 C ATOM 1143 CG LEU A 106 80.318 6.459 -11.937 1.00 0.00 C ATOM 1144 CD1 LEU A 106 80.395 6.460 -13.466 1.00 0.00 C ATOM 1145 CD2 LEU A 106 78.908 6.853 -11.496 1.00 0.00 C ATOM 0 H LEU A 106 81.684 6.882 -9.131 1.00 0.00 H new ATOM 0 HA LEU A 106 79.916 5.421 -9.378 1.00 0.00 H new ATOM 0 HB2 LEU A 106 81.569 4.695 -11.879 1.00 0.00 H new ATOM 0 HB3 LEU A 106 79.859 4.360 -11.686 1.00 0.00 H new ATOM 0 HG LEU A 106 81.033 7.176 -11.534 1.00 0.00 H new ATOM 0 HD11 LEU A 106 80.158 7.455 -13.842 1.00 0.00 H new ATOM 0 HD12 LEU A 106 81.402 6.184 -13.780 1.00 0.00 H new ATOM 0 HD13 LEU A 106 79.680 5.741 -13.867 1.00 0.00 H new ATOM 0 HD21 LEU A 106 78.675 7.850 -11.871 1.00 0.00 H new ATOM 0 HD22 LEU A 106 78.189 6.138 -11.895 1.00 0.00 H new ATOM 0 HD23 LEU A 106 78.854 6.853 -10.407 1.00 0.00 H new ATOM 1157 N CYS A 107 81.918 3.537 -8.337 1.00 0.00 N ATOM 1158 CA CYS A 107 82.161 2.187 -7.712 1.00 0.00 C ATOM 1159 C CYS A 107 80.875 1.608 -7.099 1.00 0.00 C ATOM 1160 O CYS A 107 80.769 0.407 -6.919 1.00 0.00 O ATOM 1161 CB CYS A 107 83.248 2.378 -6.637 1.00 0.00 C ATOM 1162 SG CYS A 107 82.754 3.599 -5.384 1.00 0.00 S ATOM 0 H CYS A 107 82.429 4.308 -7.908 1.00 0.00 H new ATOM 0 HA CYS A 107 82.485 1.473 -8.469 1.00 0.00 H new ATOM 0 HB2 CYS A 107 83.452 1.423 -6.153 1.00 0.00 H new ATOM 0 HB3 CYS A 107 84.175 2.699 -7.111 1.00 0.00 H new ATOM 1167 N ASN A 108 79.910 2.443 -6.780 1.00 0.00 N ATOM 1168 CA ASN A 108 78.608 1.939 -6.230 1.00 0.00 C ATOM 1169 C ASN A 108 77.591 1.680 -7.352 1.00 0.00 C ATOM 1170 O ASN A 108 76.668 0.904 -7.176 1.00 0.00 O ATOM 1171 CB ASN A 108 78.105 3.042 -5.289 1.00 0.00 C ATOM 1172 CG ASN A 108 78.635 2.796 -3.873 1.00 0.00 C ATOM 1173 OD1 ASN A 108 79.537 3.473 -3.422 1.00 0.00 O ATOM 1174 ND2 ASN A 108 78.108 1.848 -3.149 1.00 0.00 N ATOM 0 H ASN A 108 79.970 3.457 -6.878 1.00 0.00 H new ATOM 0 HA ASN A 108 78.739 0.989 -5.712 1.00 0.00 H new ATOM 0 HB2 ASN A 108 78.436 4.017 -5.647 1.00 0.00 H new ATOM 0 HB3 ASN A 108 77.015 3.058 -5.282 1.00 0.00 H new ATOM 0 HD21 ASN A 108 78.453 1.676 -2.205 1.00 0.00 H new ATOM 0 HD22 ASN A 108 77.350 1.279 -3.527 1.00 0.00 H new ATOM 1181 N GLN A 109 77.750 2.318 -8.498 1.00 0.00 N ATOM 1182 CA GLN A 109 76.742 2.168 -9.611 1.00 0.00 C ATOM 1183 C GLN A 109 76.651 0.705 -10.068 1.00 0.00 C ATOM 1184 O GLN A 109 75.580 0.215 -10.378 1.00 0.00 O ATOM 1185 CB GLN A 109 77.249 3.050 -10.759 1.00 0.00 C ATOM 1186 CG GLN A 109 76.167 3.163 -11.836 1.00 0.00 C ATOM 1187 CD GLN A 109 76.666 4.066 -12.967 1.00 0.00 C ATOM 1188 OE1 GLN A 109 76.564 5.273 -12.886 1.00 0.00 O ATOM 1189 NE2 GLN A 109 77.202 3.525 -14.026 1.00 0.00 N ATOM 0 H GLN A 109 78.534 2.935 -8.710 1.00 0.00 H new ATOM 0 HA GLN A 109 75.745 2.464 -9.284 1.00 0.00 H new ATOM 0 HB2 GLN A 109 77.507 4.040 -10.384 1.00 0.00 H new ATOM 0 HB3 GLN A 109 78.157 2.624 -11.185 1.00 0.00 H new ATOM 0 HG2 GLN A 109 75.922 2.175 -12.226 1.00 0.00 H new ATOM 0 HG3 GLN A 109 75.252 3.572 -11.406 1.00 0.00 H new ATOM 0 HE21 GLN A 109 77.287 2.511 -14.093 1.00 0.00 H new ATOM 0 HE22 GLN A 109 77.536 4.116 -14.787 1.00 0.00 H new ATOM 1198 N TYR A 110 77.772 0.018 -10.107 1.00 0.00 N ATOM 1199 CA TYR A 110 77.776 -1.429 -10.491 1.00 0.00 C ATOM 1200 C TYR A 110 77.855 -2.342 -9.256 1.00 0.00 C ATOM 1201 O TYR A 110 78.162 -3.516 -9.383 1.00 0.00 O ATOM 1202 CB TYR A 110 79.027 -1.599 -11.353 1.00 0.00 C ATOM 1203 CG TYR A 110 78.992 -0.795 -12.632 1.00 0.00 C ATOM 1204 CD1 TYR A 110 78.024 -1.095 -13.638 1.00 0.00 C ATOM 1205 CD2 TYR A 110 79.931 0.265 -12.836 1.00 0.00 C ATOM 1206 CE1 TYR A 110 77.990 -0.334 -14.848 1.00 0.00 C ATOM 1207 CE2 TYR A 110 79.898 1.024 -14.046 1.00 0.00 C ATOM 1208 CZ TYR A 110 78.928 0.725 -15.053 1.00 0.00 C ATOM 1209 OH TYR A 110 78.897 1.459 -16.221 1.00 0.00 O ATOM 0 H TYR A 110 78.690 0.404 -9.887 1.00 0.00 H new ATOM 0 HA TYR A 110 76.861 -1.705 -11.014 1.00 0.00 H new ATOM 0 HB2 TYR A 110 79.901 -1.305 -10.772 1.00 0.00 H new ATOM 0 HB3 TYR A 110 79.148 -2.654 -11.600 1.00 0.00 H new ATOM 0 HD1 TYR A 110 77.317 -1.897 -13.485 1.00 0.00 H new ATOM 0 HD2 TYR A 110 80.664 0.491 -12.076 1.00 0.00 H new ATOM 0 HE1 TYR A 110 77.256 -0.559 -15.607 1.00 0.00 H new ATOM 0 HE2 TYR A 110 80.606 1.824 -14.200 1.00 0.00 H new ATOM 0 HH TYR A 110 79.601 2.140 -16.198 1.00 0.00 H new ATOM 1219 N LEU A 111 77.583 -1.823 -8.074 1.00 0.00 N ATOM 1220 CA LEU A 111 77.746 -2.630 -6.824 1.00 0.00 C ATOM 1221 C LEU A 111 76.383 -2.879 -6.169 1.00 0.00 C ATOM 1222 O LEU A 111 75.745 -1.957 -5.692 1.00 0.00 O ATOM 1223 CB LEU A 111 78.629 -1.770 -5.916 1.00 0.00 C ATOM 1224 CG LEU A 111 79.044 -2.577 -4.683 1.00 0.00 C ATOM 1225 CD1 LEU A 111 80.140 -3.572 -5.067 1.00 0.00 C ATOM 1226 CD2 LEU A 111 79.573 -1.627 -3.607 1.00 0.00 C ATOM 0 H LEU A 111 77.254 -0.869 -7.927 1.00 0.00 H new ATOM 0 HA LEU A 111 78.185 -3.609 -7.017 1.00 0.00 H new ATOM 0 HB2 LEU A 111 79.514 -1.439 -6.460 1.00 0.00 H new ATOM 0 HB3 LEU A 111 78.089 -0.874 -5.611 1.00 0.00 H new ATOM 0 HG LEU A 111 78.181 -3.120 -4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 111 80.435 -4.146 -4.188 1.00 0.00 H new ATOM 0 HD12 LEU A 111 79.764 -4.250 -5.834 1.00 0.00 H new ATOM 0 HD13 LEU A 111 81.004 -3.031 -5.453 1.00 0.00 H new ATOM 0 HD21 LEU A 111 79.869 -2.201 -2.729 1.00 0.00 H new ATOM 0 HD22 LEU A 111 80.436 -1.084 -3.993 1.00 0.00 H new ATOM 0 HD23 LEU A 111 78.792 -0.918 -3.331 1.00 0.00 H new ATOM 1238 N GLN A 112 75.943 -4.118 -6.152 1.00 0.00 N ATOM 1239 CA GLN A 112 74.697 -4.479 -5.406 1.00 0.00 C ATOM 1240 C GLN A 112 75.057 -5.024 -4.009 1.00 0.00 C ATOM 1241 O GLN A 112 75.765 -6.011 -3.928 1.00 0.00 O ATOM 1242 CB GLN A 112 74.038 -5.574 -6.246 1.00 0.00 C ATOM 1243 CG GLN A 112 72.629 -5.847 -5.716 1.00 0.00 C ATOM 1244 CD GLN A 112 71.850 -6.678 -6.738 1.00 0.00 C ATOM 1245 OE1 GLN A 112 72.132 -7.844 -6.931 1.00 0.00 O ATOM 1246 NE2 GLN A 112 70.876 -6.124 -7.406 1.00 0.00 N ATOM 0 H GLN A 112 76.398 -4.897 -6.627 1.00 0.00 H new ATOM 0 HA GLN A 112 74.040 -3.622 -5.259 1.00 0.00 H new ATOM 0 HB2 GLN A 112 73.992 -5.267 -7.291 1.00 0.00 H new ATOM 0 HB3 GLN A 112 74.635 -6.485 -6.208 1.00 0.00 H new ATOM 0 HG2 GLN A 112 72.683 -6.378 -4.766 1.00 0.00 H new ATOM 0 HG3 GLN A 112 72.112 -4.906 -5.527 1.00 0.00 H new ATOM 0 HE21 GLN A 112 70.639 -5.145 -7.244 1.00 0.00 H new ATOM 0 HE22 GLN A 112 70.352 -6.670 -8.090 1.00 0.00 H new ATOM 1255 N PRO A 113 74.574 -4.385 -2.947 1.00 0.00 N ATOM 1256 CA PRO A 113 74.801 -4.928 -1.578 1.00 0.00 C ATOM 1257 C PRO A 113 73.967 -6.195 -1.363 1.00 0.00 C ATOM 1258 O PRO A 113 72.823 -6.264 -1.777 1.00 0.00 O ATOM 1259 CB PRO A 113 74.337 -3.804 -0.651 1.00 0.00 C ATOM 1260 CG PRO A 113 73.372 -3.006 -1.463 1.00 0.00 C ATOM 1261 CD PRO A 113 73.798 -3.127 -2.901 1.00 0.00 C ATOM 0 HA PRO A 113 75.838 -5.211 -1.399 1.00 0.00 H new ATOM 0 HB2 PRO A 113 73.863 -4.203 0.246 1.00 0.00 H new ATOM 0 HB3 PRO A 113 75.177 -3.192 -0.322 1.00 0.00 H new ATOM 0 HG2 PRO A 113 72.356 -3.378 -1.330 1.00 0.00 H new ATOM 0 HG3 PRO A 113 73.373 -1.963 -1.147 1.00 0.00 H new ATOM 0 HD2 PRO A 113 72.938 -3.166 -3.569 1.00 0.00 H new ATOM 0 HD3 PRO A 113 74.403 -2.275 -3.210 1.00 0.00 H new ATOM 1269 N THR A 114 74.538 -7.188 -0.720 1.00 0.00 N ATOM 1270 CA THR A 114 73.791 -8.453 -0.435 1.00 0.00 C ATOM 1271 C THR A 114 74.109 -8.948 0.979 1.00 0.00 C ATOM 1272 O THR A 114 75.191 -8.718 1.488 1.00 0.00 O ATOM 1273 CB THR A 114 74.285 -9.455 -1.480 1.00 0.00 C ATOM 1274 OG1 THR A 114 75.704 -9.499 -1.456 1.00 0.00 O ATOM 1275 CG2 THR A 114 73.810 -9.023 -2.870 1.00 0.00 C ATOM 0 H THR A 114 75.499 -7.174 -0.378 1.00 0.00 H new ATOM 0 HA THR A 114 72.711 -8.314 -0.487 1.00 0.00 H new ATOM 0 HB THR A 114 73.886 -10.443 -1.253 1.00 0.00 H new ATOM 0 HG1 THR A 114 76.023 -10.142 -2.124 1.00 0.00 H new ATOM 0 HG21 THR A 114 74.163 -9.738 -3.613 1.00 0.00 H new ATOM 0 HG22 THR A 114 72.721 -8.989 -2.888 1.00 0.00 H new ATOM 0 HG23 THR A 114 74.208 -8.035 -3.100 1.00 0.00 H new ATOM 1283 N LEU A 115 73.170 -9.622 1.607 1.00 0.00 N ATOM 1284 CA LEU A 115 73.404 -10.157 2.991 1.00 0.00 C ATOM 1285 C LEU A 115 74.371 -11.358 2.937 1.00 0.00 C ATOM 1286 O LEU A 115 73.991 -12.398 2.426 1.00 0.00 O ATOM 1287 CB LEU A 115 72.030 -10.611 3.499 1.00 0.00 C ATOM 1288 CG LEU A 115 71.260 -9.404 4.035 1.00 0.00 C ATOM 1289 CD1 LEU A 115 69.768 -9.737 4.099 1.00 0.00 C ATOM 1290 CD2 LEU A 115 71.764 -9.058 5.437 1.00 0.00 C ATOM 0 H LEU A 115 72.249 -9.825 1.219 1.00 0.00 H new ATOM 0 HA LEU A 115 73.848 -9.406 3.644 1.00 0.00 H new ATOM 0 HB2 LEU A 115 71.470 -11.084 2.692 1.00 0.00 H new ATOM 0 HB3 LEU A 115 72.149 -11.358 4.284 1.00 0.00 H new ATOM 0 HG LEU A 115 71.415 -8.553 3.372 1.00 0.00 H new ATOM 0 HD11 LEU A 115 69.219 -8.876 4.481 1.00 0.00 H new ATOM 0 HD12 LEU A 115 69.407 -9.983 3.100 1.00 0.00 H new ATOM 0 HD13 LEU A 115 69.613 -10.589 4.761 1.00 0.00 H new ATOM 0 HD21 LEU A 115 71.215 -8.197 5.819 1.00 0.00 H new ATOM 0 HD22 LEU A 115 71.610 -9.910 6.099 1.00 0.00 H new ATOM 0 HD23 LEU A 115 72.827 -8.820 5.393 1.00 0.00 H new