USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 304 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -1.16 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.98! C(o=-3!,f=-5.5!) USER MOD Single : A 29 LYS NZ :NH3+ -149:sc= 0 (180deg=-1.09) USER MOD Single : A 30 THR OG1 : rot 180:sc=-0.00182 USER MOD Single : A 31 TYR OH : rot -140:sc= -0.994 USER MOD Single : A 33 ASN : amide:sc= -3.53 K(o=-3.5,f=-8.3!) USER MOD Single : A 34 LYS NZ :NH3+ 150:sc= -1.02! (180deg=-1.78!) USER MOD Single : A 36 ASN : amide:sc= -0.0136 X(o=-0.014,f=0) USER MOD Single : A 39 ASN : amide:sc=-0.00636 X(o=-0.0064,f=-0.16) USER MOD Single : A 44 SER OG : rot 120:sc= -0.195 USER MOD Single : A 45 ASN : amide:sc= -0.485 K(o=-0.49,f=-3!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.19 USER MOD Single : A 51 SER OG : rot 180:sc= -0.409 USER MOD Single : A 52 HIS : no HE2:sc= -4.28! C(o=-4.2!,f=-8.3!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -4.734 3.384 -2.093 1.00 0.00 N ATOM 66 CA VAL A 6 -4.777 3.596 -0.655 1.00 0.00 C ATOM 67 C VAL A 6 -4.325 5.023 -0.341 1.00 0.00 C ATOM 68 O VAL A 6 -3.289 5.471 -0.830 1.00 0.00 O ATOM 69 CB VAL A 6 -3.939 2.532 0.056 1.00 0.00 C ATOM 70 CG1 VAL A 6 -4.513 1.133 -0.179 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.475 2.605 -0.382 1.00 0.00 C ATOM 0 HA VAL A 6 -5.796 3.489 -0.283 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.979 2.734 1.126 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.898 0.396 0.337 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.532 1.089 0.205 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.518 0.917 -1.247 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.901 1.838 0.138 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.408 2.441 -1.458 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.071 3.588 -0.139 1.00 0.00 H new ATOM 81 N ASP A 7 -5.124 5.698 0.472 1.00 0.00 N ATOM 82 CA ASP A 7 -4.819 7.065 0.858 1.00 0.00 C ATOM 83 C ASP A 7 -3.885 7.053 2.069 1.00 0.00 C ATOM 84 O ASP A 7 -4.243 6.537 3.127 1.00 0.00 O ATOM 85 CB ASP A 7 -6.089 7.824 1.247 1.00 0.00 C ATOM 86 CG ASP A 7 -6.658 7.469 2.622 1.00 0.00 C ATOM 87 OD1 ASP A 7 -6.292 8.076 3.641 1.00 0.00 O ATOM 88 OD2 ASP A 7 -7.524 6.513 2.624 1.00 0.00 O ATOM 0 H ASP A 7 -5.983 5.323 0.874 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.351 7.559 0.007 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.877 8.893 1.223 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.853 7.633 0.494 1.00 0.00 H new ATOM 93 N CYS A 8 -2.706 7.625 1.873 1.00 0.00 N ATOM 94 CA CYS A 8 -1.718 7.686 2.937 1.00 0.00 C ATOM 95 C CYS A 8 -1.904 9.005 3.689 1.00 0.00 C ATOM 96 O CYS A 8 -0.927 9.656 4.058 1.00 0.00 O ATOM 97 CB CYS A 8 -0.296 7.532 2.397 1.00 0.00 C ATOM 98 SG CYS A 8 -0.188 6.862 0.697 1.00 0.00 S ATOM 0 H CYS A 8 -2.413 8.050 0.993 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.867 6.853 3.624 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.194 8.505 2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.263 6.878 3.066 1.00 0.00 H new ATOM 102 N SER A 9 -3.164 9.360 3.895 1.00 0.00 N ATOM 103 CA SER A 9 -3.489 10.590 4.596 1.00 0.00 C ATOM 104 C SER A 9 -3.572 10.328 6.102 1.00 0.00 C ATOM 105 O SER A 9 -3.278 11.211 6.907 1.00 0.00 O ATOM 106 CB SER A 9 -4.805 11.183 4.089 1.00 0.00 C ATOM 107 OG SER A 9 -4.606 12.045 2.971 1.00 0.00 O ATOM 0 H SER A 9 -3.971 8.817 3.589 1.00 0.00 H new ATOM 0 HA SER A 9 -2.697 11.313 4.401 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.482 10.376 3.809 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.287 11.738 4.894 1.00 0.00 H new ATOM 0 HG SER A 9 -5.469 12.402 2.676 1.00 0.00 H new ATOM 112 N GLU A 10 -3.973 9.111 6.436 1.00 0.00 N ATOM 113 CA GLU A 10 -4.098 8.721 7.830 1.00 0.00 C ATOM 114 C GLU A 10 -3.355 7.408 8.083 1.00 0.00 C ATOM 115 O GLU A 10 -3.955 6.423 8.512 1.00 0.00 O ATOM 116 CB GLU A 10 -5.568 8.607 8.239 1.00 0.00 C ATOM 117 CG GLU A 10 -6.288 7.547 7.403 1.00 0.00 C ATOM 118 CD GLU A 10 -6.888 6.460 8.296 1.00 0.00 C ATOM 119 OE1 GLU A 10 -6.215 5.972 9.216 1.00 0.00 O ATOM 120 OE2 GLU A 10 -8.099 6.122 8.006 1.00 0.00 O ATOM 0 H GLU A 10 -4.216 8.382 5.765 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.643 9.497 8.445 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.636 8.350 9.296 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.060 9.571 8.113 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.077 8.016 6.815 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.589 7.098 6.697 1.00 0.00 H new ATOM 126 N TYR A 11 -2.059 7.435 7.807 1.00 0.00 N ATOM 127 CA TYR A 11 -1.228 6.258 7.999 1.00 0.00 C ATOM 128 C TYR A 11 0.244 6.576 7.729 1.00 0.00 C ATOM 129 O TYR A 11 0.759 6.281 6.652 1.00 0.00 O ATOM 130 CB TYR A 11 -1.712 5.229 6.976 1.00 0.00 C ATOM 131 CG TYR A 11 -2.780 4.273 7.511 1.00 0.00 C ATOM 132 CD1 TYR A 11 -2.518 3.501 8.625 1.00 0.00 C ATOM 133 CD2 TYR A 11 -4.003 4.182 6.880 1.00 0.00 C ATOM 134 CE1 TYR A 11 -3.522 2.601 9.130 1.00 0.00 C ATOM 135 CE2 TYR A 11 -5.008 3.282 7.385 1.00 0.00 C ATOM 136 CZ TYR A 11 -4.719 2.536 8.485 1.00 0.00 C ATOM 137 OH TYR A 11 -5.667 1.686 8.960 1.00 0.00 O ATOM 0 H TYR A 11 -1.564 8.253 7.452 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.306 5.896 9.024 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.111 5.755 6.109 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.858 4.646 6.630 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.560 3.572 9.118 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.207 4.785 6.008 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.330 1.991 10.001 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.970 3.201 6.901 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.470 1.746 8.401 1.00 0.00 H new ATOM 146 N PRO A 12 0.896 7.191 8.752 1.00 0.00 N ATOM 147 CA PRO A 12 2.299 7.553 8.635 1.00 0.00 C ATOM 148 C PRO A 12 3.195 6.319 8.759 1.00 0.00 C ATOM 149 O PRO A 12 2.793 5.311 9.338 1.00 0.00 O ATOM 150 CB PRO A 12 2.535 8.572 9.737 1.00 0.00 C ATOM 151 CG PRO A 12 1.388 8.398 10.719 1.00 0.00 C ATOM 152 CD PRO A 12 0.318 7.557 10.041 1.00 0.00 C ATOM 0 HA PRO A 12 2.545 7.976 7.661 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.495 8.404 10.225 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.554 9.585 9.335 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.736 7.911 11.630 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.984 9.368 11.010 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.076 6.673 10.631 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.607 8.120 9.915 1.00 0.00 H new ATOM 157 N LYS A 13 4.392 6.439 8.204 1.00 0.00 N ATOM 158 CA LYS A 13 5.349 5.346 8.245 1.00 0.00 C ATOM 159 C LYS A 13 5.816 5.137 9.687 1.00 0.00 C ATOM 160 O LYS A 13 6.310 4.065 10.034 1.00 0.00 O ATOM 161 CB LYS A 13 6.491 5.596 7.259 1.00 0.00 C ATOM 162 CG LYS A 13 7.640 6.353 7.930 1.00 0.00 C ATOM 163 CD LYS A 13 8.743 5.390 8.375 1.00 0.00 C ATOM 164 CE LYS A 13 10.112 5.859 7.878 1.00 0.00 C ATOM 165 NZ LYS A 13 11.191 5.056 8.497 1.00 0.00 N ATOM 0 H LYS A 13 4.721 7.276 7.723 1.00 0.00 H new ATOM 0 HA LYS A 13 4.879 4.416 7.923 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.855 4.645 6.870 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.122 6.168 6.408 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.051 7.087 7.237 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.263 6.904 8.792 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.752 5.319 9.463 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.535 4.391 7.992 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.161 5.770 6.793 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.251 6.913 8.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.113 5.387 8.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.153 5.162 9.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.066 4.054 8.246 1.00 0.00 H new ATOM 175 N ASP A 14 5.645 6.178 10.488 1.00 0.00 N ATOM 176 CA ASP A 14 6.043 6.123 11.885 1.00 0.00 C ATOM 177 C ASP A 14 4.953 5.417 12.693 1.00 0.00 C ATOM 178 O ASP A 14 5.066 5.283 13.910 1.00 0.00 O ATOM 179 CB ASP A 14 6.224 7.527 12.462 1.00 0.00 C ATOM 180 CG ASP A 14 7.665 8.042 12.468 1.00 0.00 C ATOM 181 OD1 ASP A 14 8.397 7.907 11.476 1.00 0.00 O ATOM 182 OD2 ASP A 14 8.037 8.610 13.566 1.00 0.00 O ATOM 0 H ASP A 14 5.236 7.066 10.196 1.00 0.00 H new ATOM 0 HA ASP A 14 6.989 5.584 11.945 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.608 8.221 11.890 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.847 7.535 13.485 1.00 0.00 H new ATOM 187 N ALA A 15 3.921 4.982 11.983 1.00 0.00 N ATOM 188 CA ALA A 15 2.812 4.293 12.620 1.00 0.00 C ATOM 189 C ALA A 15 2.266 3.227 11.669 1.00 0.00 C ATOM 190 O ALA A 15 1.377 3.503 10.865 1.00 0.00 O ATOM 191 CB ALA A 15 1.746 5.311 13.029 1.00 0.00 C ATOM 0 H ALA A 15 3.830 5.094 10.973 1.00 0.00 H new ATOM 0 HA ALA A 15 3.144 3.787 13.526 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.914 4.794 13.507 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.177 6.028 13.727 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.387 5.837 12.144 1.00 0.00 H new ATOM 197 N CYS A 16 2.822 2.029 11.790 1.00 0.00 N ATOM 198 CA CYS A 16 2.401 0.920 10.951 1.00 0.00 C ATOM 199 C CYS A 16 3.118 -0.343 11.432 1.00 0.00 C ATOM 200 O CYS A 16 3.875 -0.955 10.679 1.00 0.00 O ATOM 201 CB CYS A 16 2.667 1.200 9.470 1.00 0.00 C ATOM 202 SG CYS A 16 4.429 1.443 9.039 1.00 0.00 S ATOM 0 H CYS A 16 3.560 1.803 12.457 1.00 0.00 H new ATOM 0 HA CYS A 16 1.324 0.781 11.039 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.275 0.370 8.882 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.110 2.090 9.177 1.00 0.00 H new ATOM 206 N THR A 17 2.853 -0.696 12.680 1.00 0.00 N ATOM 207 CA THR A 17 3.463 -1.876 13.270 1.00 0.00 C ATOM 208 C THR A 17 2.387 -2.816 13.816 1.00 0.00 C ATOM 209 O THR A 17 1.320 -2.369 14.233 1.00 0.00 O ATOM 210 CB THR A 17 4.460 -1.412 14.333 1.00 0.00 C ATOM 211 OG1 THR A 17 3.681 -0.605 15.212 1.00 0.00 O ATOM 212 CG2 THR A 17 5.508 -0.448 13.772 1.00 0.00 C ATOM 0 H THR A 17 2.224 -0.186 13.300 1.00 0.00 H new ATOM 0 HA THR A 17 4.007 -2.454 12.524 1.00 0.00 H new ATOM 0 HB THR A 17 4.959 -2.279 14.765 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.250 -0.264 15.933 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.191 -0.149 14.568 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.069 -0.942 12.979 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.012 0.435 13.370 1.00 0.00 H new ATOM 220 N LEU A 18 2.704 -4.102 13.795 1.00 0.00 N ATOM 221 CA LEU A 18 1.778 -5.110 14.282 1.00 0.00 C ATOM 222 C LEU A 18 0.732 -5.401 13.203 1.00 0.00 C ATOM 223 O LEU A 18 0.540 -6.551 12.814 1.00 0.00 O ATOM 224 CB LEU A 18 1.176 -4.681 15.622 1.00 0.00 C ATOM 225 CG LEU A 18 1.242 -5.714 16.748 1.00 0.00 C ATOM 226 CD1 LEU A 18 1.137 -5.040 18.118 1.00 0.00 C ATOM 227 CD2 LEU A 18 0.180 -6.800 16.560 1.00 0.00 C ATOM 0 H LEU A 18 3.590 -4.469 13.448 1.00 0.00 H new ATOM 0 HA LEU A 18 2.302 -6.045 14.478 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.687 -3.777 15.954 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.131 -4.416 15.460 1.00 0.00 H new ATOM 0 HG LEU A 18 2.214 -6.204 16.704 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.187 -5.797 18.901 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.960 -4.336 18.241 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.189 -4.506 18.189 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.249 -7.521 17.374 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.810 -6.345 16.562 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.344 -7.309 15.610 1.00 0.00 H new ATOM 238 N GLU A 19 0.084 -4.337 12.751 1.00 0.00 N ATOM 239 CA GLU A 19 -0.936 -4.462 11.725 1.00 0.00 C ATOM 240 C GLU A 19 -0.310 -4.924 10.406 1.00 0.00 C ATOM 241 O GLU A 19 0.584 -4.267 9.877 1.00 0.00 O ATOM 242 CB GLU A 19 -1.694 -3.146 11.541 1.00 0.00 C ATOM 243 CG GLU A 19 -3.022 -3.167 12.301 1.00 0.00 C ATOM 244 CD GLU A 19 -2.809 -2.844 13.781 1.00 0.00 C ATOM 245 OE1 GLU A 19 -1.675 -2.916 14.276 1.00 0.00 O ATOM 246 OE2 GLU A 19 -3.876 -2.507 14.424 1.00 0.00 O ATOM 0 H GLU A 19 0.246 -3.384 13.077 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.655 -5.215 12.046 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.081 -2.317 11.895 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.880 -2.975 10.481 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.708 -2.443 11.862 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.487 -4.148 12.202 1.00 0.00 H new ATOM 252 N TYR A 20 -0.806 -6.050 9.916 1.00 0.00 N ATOM 253 CA TYR A 20 -0.306 -6.607 8.670 1.00 0.00 C ATOM 254 C TYR A 20 -1.416 -6.683 7.620 1.00 0.00 C ATOM 255 O TYR A 20 -2.424 -7.357 7.824 1.00 0.00 O ATOM 256 CB TYR A 20 0.166 -8.024 9.000 1.00 0.00 C ATOM 257 CG TYR A 20 -0.164 -9.057 7.921 1.00 0.00 C ATOM 258 CD1 TYR A 20 0.563 -9.086 6.749 1.00 0.00 C ATOM 259 CD2 TYR A 20 -1.189 -9.960 8.120 1.00 0.00 C ATOM 260 CE1 TYR A 20 0.254 -10.058 5.733 1.00 0.00 C ATOM 261 CE2 TYR A 20 -1.499 -10.932 7.105 1.00 0.00 C ATOM 262 CZ TYR A 20 -0.763 -10.933 5.961 1.00 0.00 C ATOM 263 OH TYR A 20 -1.056 -11.851 5.001 1.00 0.00 O ATOM 0 H TYR A 20 -1.548 -6.592 10.358 1.00 0.00 H new ATOM 0 HA TYR A 20 0.492 -5.985 8.265 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.245 -8.009 9.157 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.288 -8.338 9.940 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.365 -8.379 6.594 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.758 -9.937 9.037 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.816 -10.092 4.811 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.298 -11.645 7.248 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.803 -12.410 5.300 1.00 0.00 H new ATOM 272 N ARG A 21 -1.193 -5.983 6.517 1.00 0.00 N ATOM 273 CA ARG A 21 -2.162 -5.963 5.434 1.00 0.00 C ATOM 274 C ARG A 21 -1.448 -6.045 4.082 1.00 0.00 C ATOM 275 O ARG A 21 -0.814 -5.083 3.652 1.00 0.00 O ATOM 276 CB ARG A 21 -3.012 -4.691 5.478 1.00 0.00 C ATOM 277 CG ARG A 21 -3.838 -4.629 6.764 1.00 0.00 C ATOM 278 CD ARG A 21 -3.874 -3.206 7.325 1.00 0.00 C ATOM 279 NE ARG A 21 -2.503 -2.759 7.658 1.00 0.00 N ATOM 280 CZ ARG A 21 -2.226 -1.718 8.455 1.00 0.00 C ATOM 281 NH1 ARG A 21 -3.222 -1.012 9.006 1.00 0.00 N ATOM 282 NH2 ARG A 21 -0.952 -1.384 8.701 1.00 0.00 N ATOM 0 H ARG A 21 -0.355 -5.425 6.350 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.815 -6.827 5.557 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.366 -3.815 5.414 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.675 -4.662 4.614 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.854 -4.971 6.565 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.414 -5.305 7.506 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.319 -2.530 6.595 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.503 -3.173 8.215 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.721 -3.275 7.256 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.192 -1.267 8.819 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.011 -0.220 9.613 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.194 -1.922 8.282 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.740 -0.592 9.308 1.00 0.00 H new ATOM 293 N PRO A 22 -1.581 -7.233 3.434 1.00 0.00 N ATOM 294 CA PRO A 22 -0.956 -7.453 2.140 1.00 0.00 C ATOM 295 C PRO A 22 -1.720 -6.724 1.033 1.00 0.00 C ATOM 296 O PRO A 22 -2.945 -6.629 1.077 1.00 0.00 O ATOM 297 CB PRO A 22 -0.946 -8.962 1.961 1.00 0.00 C ATOM 298 CG PRO A 22 -1.977 -9.506 2.937 1.00 0.00 C ATOM 299 CD PRO A 22 -2.324 -8.394 3.913 1.00 0.00 C ATOM 0 HA PRO A 22 0.056 -7.052 2.087 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.197 -9.235 0.936 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.042 -9.373 2.168 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.868 -9.839 2.405 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.581 -10.371 3.469 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.396 -8.200 3.926 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.035 -8.656 4.931 1.00 0.00 H new ATOM 304 N LEU A 23 -0.962 -6.227 0.065 1.00 0.00 N ATOM 305 CA LEU A 23 -1.552 -5.510 -1.052 1.00 0.00 C ATOM 306 C LEU A 23 -0.800 -5.868 -2.337 1.00 0.00 C ATOM 307 O LEU A 23 0.255 -6.499 -2.287 1.00 0.00 O ATOM 308 CB LEU A 23 -1.594 -4.008 -0.763 1.00 0.00 C ATOM 309 CG LEU A 23 -2.240 -3.599 0.563 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.176 -3.271 1.613 1.00 0.00 C ATOM 311 CD2 LEU A 23 -3.220 -2.442 0.360 1.00 0.00 C ATOM 0 H LEU A 23 0.054 -6.307 0.032 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.589 -5.813 -1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.573 -3.626 -0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.132 -3.517 -1.574 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.814 -4.446 0.940 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.662 -2.983 2.546 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.552 -4.148 1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.556 -2.448 1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.665 -2.170 1.317 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.689 -1.583 -0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.005 -2.747 -0.332 1.00 0.00 H new ATOM 322 N CYS A 24 -1.374 -5.450 -3.455 1.00 0.00 N ATOM 323 CA CYS A 24 -0.771 -5.719 -4.751 1.00 0.00 C ATOM 324 C CYS A 24 -0.761 -4.417 -5.555 1.00 0.00 C ATOM 325 O CYS A 24 -1.793 -3.764 -5.698 1.00 0.00 O ATOM 326 CB CYS A 24 -1.500 -6.842 -5.491 1.00 0.00 C ATOM 327 SG CYS A 24 -0.733 -7.339 -7.077 1.00 0.00 S ATOM 0 H CYS A 24 -2.249 -4.928 -3.491 1.00 0.00 H new ATOM 0 HA CYS A 24 0.253 -6.068 -4.614 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.551 -7.714 -4.839 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.526 -6.526 -5.683 1.00 0.00 H new ATOM 331 N GLY A 25 0.417 -4.079 -6.057 1.00 0.00 N ATOM 332 CA GLY A 25 0.575 -2.868 -6.844 1.00 0.00 C ATOM 333 C GLY A 25 0.394 -3.155 -8.336 1.00 0.00 C ATOM 334 O GLY A 25 0.414 -4.311 -8.756 1.00 0.00 O ATOM 0 H GLY A 25 1.271 -4.623 -5.934 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.153 -2.124 -6.522 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.563 -2.443 -6.669 1.00 0.00 H new ATOM 338 N SER A 26 0.223 -2.083 -9.095 1.00 0.00 N ATOM 339 CA SER A 26 0.038 -2.205 -10.532 1.00 0.00 C ATOM 340 C SER A 26 1.275 -2.845 -11.166 1.00 0.00 C ATOM 341 O SER A 26 1.182 -3.475 -12.217 1.00 0.00 O ATOM 342 CB SER A 26 -0.239 -0.842 -11.169 1.00 0.00 C ATOM 343 OG SER A 26 0.018 -0.845 -12.571 1.00 0.00 O ATOM 0 H SER A 26 0.209 -1.126 -8.743 1.00 0.00 H new ATOM 0 HA SER A 26 -0.827 -2.843 -10.713 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.278 -0.563 -10.992 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.381 -0.085 -10.689 1.00 0.00 H new ATOM 0 HG SER A 26 -0.172 0.043 -12.940 1.00 0.00 H new ATOM 348 N ASP A 27 2.405 -2.662 -10.499 1.00 0.00 N ATOM 349 CA ASP A 27 3.658 -3.214 -10.983 1.00 0.00 C ATOM 350 C ASP A 27 3.849 -4.618 -10.406 1.00 0.00 C ATOM 351 O ASP A 27 4.947 -5.171 -10.459 1.00 0.00 O ATOM 352 CB ASP A 27 4.845 -2.356 -10.541 1.00 0.00 C ATOM 353 CG ASP A 27 5.064 -2.284 -9.029 1.00 0.00 C ATOM 354 OD1 ASP A 27 4.196 -1.813 -8.279 1.00 0.00 O ATOM 355 OD2 ASP A 27 6.197 -2.745 -8.619 1.00 0.00 O ATOM 0 H ASP A 27 2.479 -2.139 -9.627 1.00 0.00 H new ATOM 0 HA ASP A 27 3.617 -3.239 -12.072 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.750 -2.748 -11.006 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.704 -1.344 -10.921 1.00 0.00 H new ATOM 360 N ASN A 28 2.763 -5.156 -9.870 1.00 0.00 N ATOM 361 CA ASN A 28 2.797 -6.485 -9.284 1.00 0.00 C ATOM 362 C ASN A 28 3.641 -6.453 -8.008 1.00 0.00 C ATOM 363 O ASN A 28 4.339 -7.417 -7.697 1.00 0.00 O ATOM 364 CB ASN A 28 3.430 -7.494 -10.244 1.00 0.00 C ATOM 365 CG ASN A 28 3.235 -7.063 -11.699 1.00 0.00 C ATOM 366 OD1 ASN A 28 2.329 -6.318 -12.036 1.00 0.00 O ATOM 367 ND2 ASN A 28 4.131 -7.571 -12.539 1.00 0.00 N ATOM 0 H ASN A 28 1.854 -4.695 -9.829 1.00 0.00 H new ATOM 0 HA ASN A 28 1.771 -6.786 -9.070 1.00 0.00 H new ATOM 0 HB2 ASN A 28 4.494 -7.588 -10.028 1.00 0.00 H new ATOM 0 HB3 ASN A 28 2.985 -8.477 -10.089 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.086 -7.343 -13.532 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.864 -8.189 -12.190 1.00 0.00 H new ATOM 373 N LYS A 29 3.548 -5.335 -7.302 1.00 0.00 N ATOM 374 CA LYS A 29 4.294 -5.165 -6.067 1.00 0.00 C ATOM 375 C LYS A 29 3.494 -5.761 -4.907 1.00 0.00 C ATOM 376 O LYS A 29 2.329 -5.415 -4.709 1.00 0.00 O ATOM 377 CB LYS A 29 4.668 -3.696 -5.864 1.00 0.00 C ATOM 378 CG LYS A 29 5.811 -3.555 -4.857 1.00 0.00 C ATOM 379 CD LYS A 29 6.469 -2.178 -4.963 1.00 0.00 C ATOM 380 CE LYS A 29 7.994 -2.294 -4.921 1.00 0.00 C ATOM 381 NZ LYS A 29 8.621 -0.974 -5.158 1.00 0.00 N ATOM 0 H LYS A 29 2.967 -4.538 -7.562 1.00 0.00 H new ATOM 0 HA LYS A 29 5.239 -5.707 -6.116 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.962 -3.257 -6.817 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.798 -3.141 -5.512 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.430 -3.703 -3.846 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.555 -4.332 -5.035 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.163 -1.695 -5.891 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.126 -1.543 -4.146 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.308 -2.684 -3.953 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.332 -3.004 -5.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.536 -1.105 -5.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.998 -0.396 -5.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.771 -0.492 -4.248 1.00 0.00 H new ATOM 391 N THR A 30 4.150 -6.647 -4.172 1.00 0.00 N ATOM 392 CA THR A 30 3.513 -7.295 -3.037 1.00 0.00 C ATOM 393 C THR A 30 3.874 -6.570 -1.738 1.00 0.00 C ATOM 394 O THR A 30 4.983 -6.720 -1.228 1.00 0.00 O ATOM 395 CB THR A 30 3.921 -8.769 -3.044 1.00 0.00 C ATOM 396 OG1 THR A 30 2.997 -9.381 -3.940 1.00 0.00 O ATOM 397 CG2 THR A 30 3.652 -9.458 -1.704 1.00 0.00 C ATOM 0 H THR A 30 5.115 -6.931 -4.340 1.00 0.00 H new ATOM 0 HA THR A 30 2.427 -7.244 -3.110 1.00 0.00 H new ATOM 0 HB THR A 30 4.980 -8.851 -3.288 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.191 -10.339 -4.005 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.960 -10.502 -1.763 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.217 -8.957 -0.918 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.588 -9.406 -1.475 1.00 0.00 H new ATOM 405 N TYR A 31 2.917 -5.802 -1.241 1.00 0.00 N ATOM 406 CA TYR A 31 3.120 -5.054 -0.012 1.00 0.00 C ATOM 407 C TYR A 31 2.617 -5.842 1.200 1.00 0.00 C ATOM 408 O TYR A 31 1.825 -6.772 1.053 1.00 0.00 O ATOM 409 CB TYR A 31 2.291 -3.776 -0.153 1.00 0.00 C ATOM 410 CG TYR A 31 2.549 -3.009 -1.452 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.651 -2.184 -1.559 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.679 -3.141 -2.515 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.893 -1.462 -2.781 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.922 -2.418 -3.737 1.00 0.00 C ATOM 415 CZ TYR A 31 3.016 -1.614 -3.810 1.00 0.00 C ATOM 416 OH TYR A 31 3.246 -0.932 -4.963 1.00 0.00 O ATOM 0 H TYR A 31 1.998 -5.681 -1.667 1.00 0.00 H new ATOM 0 HA TYR A 31 4.180 -4.850 0.141 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.233 -4.033 -0.098 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.504 -3.121 0.692 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.331 -2.080 -0.726 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.817 -3.786 -2.431 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.752 -0.814 -2.879 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.250 -2.513 -4.577 1.00 0.00 H new ATOM 0 HH TYR A 31 2.397 -0.595 -5.319 1.00 0.00 H new ATOM 425 N GLY A 32 3.096 -5.442 2.367 1.00 0.00 N ATOM 426 CA GLY A 32 2.705 -6.100 3.603 1.00 0.00 C ATOM 427 C GLY A 32 1.988 -5.125 4.538 1.00 0.00 C ATOM 428 O GLY A 32 1.550 -5.508 5.622 1.00 0.00 O ATOM 0 H GLY A 32 3.752 -4.670 2.484 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.051 -6.943 3.380 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.587 -6.504 4.099 1.00 0.00 H new ATOM 432 N ASN A 33 1.890 -3.883 4.086 1.00 0.00 N ATOM 433 CA ASN A 33 1.233 -2.851 4.869 1.00 0.00 C ATOM 434 C ASN A 33 0.923 -1.653 3.970 1.00 0.00 C ATOM 435 O ASN A 33 1.454 -1.548 2.865 1.00 0.00 O ATOM 436 CB ASN A 33 2.133 -2.367 6.008 1.00 0.00 C ATOM 437 CG ASN A 33 1.769 -3.056 7.325 1.00 0.00 C ATOM 438 OD1 ASN A 33 0.975 -3.981 7.373 1.00 0.00 O ATOM 439 ND2 ASN A 33 2.391 -2.554 8.388 1.00 0.00 N ATOM 0 H ASN A 33 2.255 -3.569 3.187 1.00 0.00 H new ATOM 0 HA ASN A 33 0.320 -3.275 5.286 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.176 -2.570 5.764 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.036 -1.287 6.119 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.215 -2.944 9.314 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.044 -1.779 8.278 1.00 0.00 H new ATOM 445 N LYS A 34 0.066 -0.778 4.476 1.00 0.00 N ATOM 446 CA LYS A 34 -0.320 0.408 3.732 1.00 0.00 C ATOM 447 C LYS A 34 0.828 1.419 3.760 1.00 0.00 C ATOM 448 O LYS A 34 1.110 2.071 2.756 1.00 0.00 O ATOM 449 CB LYS A 34 -1.643 0.965 4.260 1.00 0.00 C ATOM 450 CG LYS A 34 -2.679 -0.148 4.429 1.00 0.00 C ATOM 451 CD LYS A 34 -3.157 -0.662 3.070 1.00 0.00 C ATOM 452 CE LYS A 34 -4.289 -1.678 3.234 1.00 0.00 C ATOM 453 NZ LYS A 34 -5.433 -1.327 2.364 1.00 0.00 N ATOM 0 H LYS A 34 -0.372 -0.867 5.393 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.500 0.159 2.686 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.477 1.460 5.217 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.024 1.720 3.572 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.246 -0.969 5.001 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.529 0.225 5.000 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.500 0.175 2.461 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.324 -1.123 2.538 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.928 -2.676 2.985 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.612 -1.706 4.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.935 -2.194 2.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.084 -0.702 2.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.086 -0.838 1.514 1.00 0.00 H new ATOM 463 N CYS A 35 1.460 1.516 4.921 1.00 0.00 N ATOM 464 CA CYS A 35 2.571 2.436 5.093 1.00 0.00 C ATOM 465 C CYS A 35 3.683 2.034 4.121 1.00 0.00 C ATOM 466 O CYS A 35 4.247 2.884 3.433 1.00 0.00 O ATOM 467 CB CYS A 35 3.062 2.465 6.543 1.00 0.00 C ATOM 468 SG CYS A 35 4.229 1.126 6.984 1.00 0.00 S ATOM 0 H CYS A 35 1.224 0.973 5.751 1.00 0.00 H new ATOM 0 HA CYS A 35 2.244 3.451 4.869 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.544 3.424 6.729 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.198 2.408 7.206 1.00 0.00 H new ATOM 472 N ASN A 36 3.964 0.740 4.097 1.00 0.00 N ATOM 473 CA ASN A 36 4.998 0.215 3.221 1.00 0.00 C ATOM 474 C ASN A 36 4.632 0.520 1.767 1.00 0.00 C ATOM 475 O ASN A 36 5.486 0.926 0.981 1.00 0.00 O ATOM 476 CB ASN A 36 5.127 -1.302 3.368 1.00 0.00 C ATOM 477 CG ASN A 36 6.566 -1.701 3.697 1.00 0.00 C ATOM 478 OD1 ASN A 36 7.492 -1.462 2.941 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.701 -2.322 4.865 1.00 0.00 N ATOM 0 H ASN A 36 3.494 0.039 4.670 1.00 0.00 H new ATOM 0 HA ASN A 36 5.942 0.685 3.495 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.460 -1.653 4.155 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.813 -1.788 2.444 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.623 -2.630 5.176 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.883 -2.491 5.450 1.00 0.00 H new ATOM 485 N PHE A 37 3.361 0.314 1.454 1.00 0.00 N ATOM 486 CA PHE A 37 2.872 0.562 0.109 1.00 0.00 C ATOM 487 C PHE A 37 3.072 2.027 -0.286 1.00 0.00 C ATOM 488 O PHE A 37 3.597 2.318 -1.360 1.00 0.00 O ATOM 489 CB PHE A 37 1.375 0.247 0.113 1.00 0.00 C ATOM 490 CG PHE A 37 0.742 0.220 -1.280 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.697 1.354 -2.029 1.00 0.00 C ATOM 492 CD2 PHE A 37 0.222 -0.938 -1.768 1.00 0.00 C ATOM 493 CE1 PHE A 37 0.110 1.329 -3.321 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.366 -0.964 -3.061 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.410 0.170 -3.809 1.00 0.00 C ATOM 0 H PHE A 37 2.655 -0.022 2.109 1.00 0.00 H new ATOM 0 HA PHE A 37 3.416 -0.056 -0.605 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.219 -0.720 0.591 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.859 0.990 0.721 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.108 2.274 -1.641 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.256 -1.838 -1.172 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.076 2.229 -3.917 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.778 -1.884 -3.449 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.858 0.151 -4.791 1.00 0.00 H new ATOM 504 N CYS A 38 2.643 2.911 0.604 1.00 0.00 N ATOM 505 CA CYS A 38 2.769 4.337 0.361 1.00 0.00 C ATOM 506 C CYS A 38 4.257 4.684 0.297 1.00 0.00 C ATOM 507 O CYS A 38 4.646 5.647 -0.363 1.00 0.00 O ATOM 508 CB CYS A 38 2.037 5.158 1.425 1.00 0.00 C ATOM 509 SG CYS A 38 1.881 6.942 1.045 1.00 0.00 S ATOM 0 H CYS A 38 2.208 2.666 1.494 1.00 0.00 H new ATOM 0 HA CYS A 38 2.297 4.590 -0.588 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.039 4.742 1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.562 5.047 2.374 1.00 0.00 H new ATOM 513 N ASN A 39 5.050 3.882 0.992 1.00 0.00 N ATOM 514 CA ASN A 39 6.488 4.092 1.021 1.00 0.00 C ATOM 515 C ASN A 39 7.063 3.854 -0.376 1.00 0.00 C ATOM 516 O ASN A 39 7.881 4.638 -0.857 1.00 0.00 O ATOM 517 CB ASN A 39 7.167 3.116 1.985 1.00 0.00 C ATOM 518 CG ASN A 39 8.542 3.634 2.408 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.488 3.665 1.637 1.00 0.00 O ATOM 520 ND2 ASN A 39 8.603 4.035 3.675 1.00 0.00 N ATOM 0 H ASN A 39 4.724 3.085 1.540 1.00 0.00 H new ATOM 0 HA ASN A 39 6.673 5.114 1.352 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.541 2.974 2.866 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.272 2.142 1.508 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.479 4.395 4.054 1.00 0.00 H new ATOM 0 HD22 ASN A 39 7.774 3.983 4.267 1.00 0.00 H new ATOM 526 N ALA A 40 6.613 2.770 -0.989 1.00 0.00 N ATOM 527 CA ALA A 40 7.072 2.418 -2.322 1.00 0.00 C ATOM 528 C ALA A 40 6.454 3.379 -3.340 1.00 0.00 C ATOM 529 O ALA A 40 7.077 3.706 -4.349 1.00 0.00 O ATOM 530 CB ALA A 40 6.725 0.957 -2.614 1.00 0.00 C ATOM 0 H ALA A 40 5.935 2.123 -0.587 1.00 0.00 H new ATOM 0 HA ALA A 40 8.155 2.515 -2.392 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.070 0.694 -3.614 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.212 0.314 -1.881 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.645 0.821 -2.555 1.00 0.00 H new ATOM 536 N VAL A 41 5.236 3.806 -3.039 1.00 0.00 N ATOM 537 CA VAL A 41 4.527 4.722 -3.915 1.00 0.00 C ATOM 538 C VAL A 41 5.282 6.053 -3.973 1.00 0.00 C ATOM 539 O VAL A 41 5.463 6.620 -5.049 1.00 0.00 O ATOM 540 CB VAL A 41 3.078 4.876 -3.448 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.466 6.174 -3.980 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.237 3.665 -3.857 1.00 0.00 C ATOM 0 H VAL A 41 4.723 3.534 -2.201 1.00 0.00 H new ATOM 0 HA VAL A 41 4.487 4.327 -4.930 1.00 0.00 H new ATOM 0 HB VAL A 41 3.081 4.928 -2.359 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.436 6.259 -3.634 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.043 7.024 -3.616 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.483 6.164 -5.070 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.212 3.801 -3.512 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.245 3.566 -4.942 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.654 2.764 -3.408 1.00 0.00 H new ATOM 552 N VAL A 42 5.700 6.510 -2.802 1.00 0.00 N ATOM 553 CA VAL A 42 6.429 7.763 -2.706 1.00 0.00 C ATOM 554 C VAL A 42 7.717 7.661 -3.525 1.00 0.00 C ATOM 555 O VAL A 42 8.092 8.604 -4.221 1.00 0.00 O ATOM 556 CB VAL A 42 6.681 8.111 -1.238 1.00 0.00 C ATOM 557 CG1 VAL A 42 8.121 7.788 -0.836 1.00 0.00 C ATOM 558 CG2 VAL A 42 6.350 9.578 -0.958 1.00 0.00 C ATOM 0 H VAL A 42 5.548 6.035 -1.912 1.00 0.00 H new ATOM 0 HA VAL A 42 5.841 8.580 -3.123 1.00 0.00 H new ATOM 0 HB VAL A 42 6.018 7.495 -0.630 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.273 8.045 0.212 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.309 6.724 -0.979 1.00 0.00 H new ATOM 0 HG13 VAL A 42 8.809 8.364 -1.454 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.538 9.799 0.093 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.975 10.217 -1.581 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.300 9.764 -1.186 1.00 0.00 H new ATOM 568 N GLU A 43 8.361 6.508 -3.415 1.00 0.00 N ATOM 569 CA GLU A 43 9.601 6.271 -4.136 1.00 0.00 C ATOM 570 C GLU A 43 9.321 6.109 -5.632 1.00 0.00 C ATOM 571 O GLU A 43 10.238 6.173 -6.449 1.00 0.00 O ATOM 572 CB GLU A 43 10.333 5.047 -3.581 1.00 0.00 C ATOM 573 CG GLU A 43 11.739 4.936 -4.172 1.00 0.00 C ATOM 574 CD GLU A 43 12.040 3.499 -4.604 1.00 0.00 C ATOM 575 OE1 GLU A 43 11.960 3.182 -5.800 1.00 0.00 O ATOM 576 OE2 GLU A 43 12.367 2.698 -3.646 1.00 0.00 O ATOM 0 H GLU A 43 8.048 5.728 -2.838 1.00 0.00 H new ATOM 0 HA GLU A 43 10.250 7.136 -3.998 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.395 5.117 -2.495 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.766 4.145 -3.810 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.831 5.604 -5.028 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.474 5.260 -3.435 1.00 0.00 H new ATOM 582 N SER A 44 8.050 5.904 -5.946 1.00 0.00 N ATOM 583 CA SER A 44 7.638 5.734 -7.328 1.00 0.00 C ATOM 584 C SER A 44 7.161 7.070 -7.901 1.00 0.00 C ATOM 585 O SER A 44 6.505 7.106 -8.940 1.00 0.00 O ATOM 586 CB SER A 44 6.535 4.681 -7.449 1.00 0.00 C ATOM 587 OG SER A 44 6.600 3.979 -8.687 1.00 0.00 O ATOM 0 H SER A 44 7.292 5.852 -5.266 1.00 0.00 H new ATOM 0 HA SER A 44 8.498 5.387 -7.900 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.619 3.972 -6.625 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.562 5.163 -7.356 1.00 0.00 H new ATOM 0 HG SER A 44 6.731 3.023 -8.515 1.00 0.00 H new ATOM 592 N ASN A 45 7.509 8.138 -7.197 1.00 0.00 N ATOM 593 CA ASN A 45 7.125 9.472 -7.622 1.00 0.00 C ATOM 594 C ASN A 45 5.620 9.655 -7.416 1.00 0.00 C ATOM 595 O ASN A 45 5.051 10.664 -7.829 1.00 0.00 O ATOM 596 CB ASN A 45 7.427 9.686 -9.107 1.00 0.00 C ATOM 597 CG ASN A 45 8.340 10.898 -9.311 1.00 0.00 C ATOM 598 OD1 ASN A 45 8.895 11.453 -8.378 1.00 0.00 O ATOM 599 ND2 ASN A 45 8.463 11.274 -10.581 1.00 0.00 N ATOM 0 H ASN A 45 8.053 8.105 -6.335 1.00 0.00 H new ATOM 0 HA ASN A 45 7.693 10.190 -7.031 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.902 8.795 -9.517 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.496 9.831 -9.654 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.051 12.072 -10.822 1.00 0.00 H new ATOM 0 HD22 ASN A 45 7.970 10.764 -11.314 1.00 0.00 H new ATOM 605 N GLY A 46 5.018 8.664 -6.776 1.00 0.00 N ATOM 606 CA GLY A 46 3.590 8.702 -6.509 1.00 0.00 C ATOM 607 C GLY A 46 2.795 8.167 -7.702 1.00 0.00 C ATOM 608 O GLY A 46 1.587 8.379 -7.793 1.00 0.00 O ATOM 0 H GLY A 46 5.493 7.829 -6.434 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.366 8.108 -5.623 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.284 9.726 -6.293 1.00 0.00 H new ATOM 612 N THR A 47 3.505 7.482 -8.586 1.00 0.00 N ATOM 613 CA THR A 47 2.881 6.915 -9.769 1.00 0.00 C ATOM 614 C THR A 47 2.298 5.536 -9.455 1.00 0.00 C ATOM 615 O THR A 47 1.148 5.254 -9.789 1.00 0.00 O ATOM 616 CB THR A 47 3.923 6.892 -10.890 1.00 0.00 C ATOM 617 OG1 THR A 47 3.808 8.177 -11.496 1.00 0.00 O ATOM 618 CG2 THR A 47 3.557 5.918 -12.010 1.00 0.00 C ATOM 0 H THR A 47 4.507 7.307 -8.507 1.00 0.00 H new ATOM 0 HA THR A 47 2.039 7.523 -10.101 1.00 0.00 H new ATOM 0 HB THR A 47 4.895 6.621 -10.477 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.450 8.250 -12.233 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.329 5.941 -12.779 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.479 4.909 -11.604 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.601 6.208 -12.447 1.00 0.00 H new ATOM 626 N LEU A 48 3.118 4.713 -8.817 1.00 0.00 N ATOM 627 CA LEU A 48 2.698 3.371 -8.453 1.00 0.00 C ATOM 628 C LEU A 48 1.247 3.408 -7.969 1.00 0.00 C ATOM 629 O LEU A 48 0.824 4.376 -7.339 1.00 0.00 O ATOM 630 CB LEU A 48 3.669 2.761 -7.441 1.00 0.00 C ATOM 631 CG LEU A 48 3.846 1.243 -7.513 1.00 0.00 C ATOM 632 CD1 LEU A 48 4.154 0.794 -8.942 1.00 0.00 C ATOM 633 CD2 LEU A 48 4.911 0.769 -6.521 1.00 0.00 C ATOM 0 H LEU A 48 4.071 4.950 -8.543 1.00 0.00 H new ATOM 0 HA LEU A 48 2.727 2.714 -9.323 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.645 3.228 -7.577 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.328 3.020 -6.439 1.00 0.00 H new ATOM 0 HG LEU A 48 2.905 0.775 -7.225 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.275 -0.289 -8.965 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.333 1.081 -9.599 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.074 1.269 -9.282 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.018 -0.313 -6.592 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.864 1.244 -6.755 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.611 1.039 -5.508 1.00 0.00 H new ATOM 644 N THR A 49 0.523 2.343 -8.282 1.00 0.00 N ATOM 645 CA THR A 49 -0.871 2.242 -7.886 1.00 0.00 C ATOM 646 C THR A 49 -1.142 0.886 -7.232 1.00 0.00 C ATOM 647 O THR A 49 -0.239 0.061 -7.106 1.00 0.00 O ATOM 648 CB THR A 49 -1.733 2.504 -9.122 1.00 0.00 C ATOM 649 OG1 THR A 49 -1.753 1.251 -9.803 1.00 0.00 O ATOM 650 CG2 THR A 49 -1.061 3.456 -10.114 1.00 0.00 C ATOM 0 H THR A 49 0.876 1.542 -8.806 1.00 0.00 H new ATOM 0 HA THR A 49 -1.124 2.987 -7.132 1.00 0.00 H new ATOM 0 HB THR A 49 -2.693 2.919 -8.814 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.292 1.330 -10.617 1.00 0.00 H new ATOM 0 HG21 THR A 49 -1.715 3.608 -10.973 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.872 4.413 -9.628 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.117 3.026 -10.449 1.00 0.00 H new ATOM 658 N LEU A 50 -2.391 0.698 -6.832 1.00 0.00 N ATOM 659 CA LEU A 50 -2.794 -0.544 -6.193 1.00 0.00 C ATOM 660 C LEU A 50 -3.641 -1.363 -7.169 1.00 0.00 C ATOM 661 O LEU A 50 -4.797 -1.030 -7.424 1.00 0.00 O ATOM 662 CB LEU A 50 -3.492 -0.260 -4.862 1.00 0.00 C ATOM 663 CG LEU A 50 -4.277 -1.425 -4.255 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.391 -2.257 -3.325 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.539 -0.926 -3.549 1.00 0.00 C ATOM 0 H LEU A 50 -3.138 1.385 -6.938 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.920 -1.146 -5.946 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.740 0.060 -4.141 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.175 0.578 -5.004 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.598 -2.080 -5.065 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.973 -3.078 -2.907 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.549 -2.659 -3.888 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.019 -1.627 -2.517 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.079 -1.773 -3.126 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.261 -0.238 -2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.178 -0.410 -4.266 1.00 0.00 H new ATOM 676 N SER A 51 -3.032 -2.419 -7.689 1.00 0.00 N ATOM 677 CA SER A 51 -3.716 -3.288 -8.632 1.00 0.00 C ATOM 678 C SER A 51 -4.918 -3.950 -7.956 1.00 0.00 C ATOM 679 O SER A 51 -5.964 -4.127 -8.578 1.00 0.00 O ATOM 680 CB SER A 51 -2.767 -4.353 -9.187 1.00 0.00 C ATOM 681 OG SER A 51 -2.678 -4.299 -10.608 1.00 0.00 O ATOM 0 H SER A 51 -2.073 -2.692 -7.475 1.00 0.00 H new ATOM 0 HA SER A 51 -4.065 -2.680 -9.466 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.775 -4.215 -8.756 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.113 -5.341 -8.882 1.00 0.00 H new ATOM 0 HG SER A 51 -2.062 -4.993 -10.924 1.00 0.00 H new ATOM 686 N HIS A 52 -4.728 -4.297 -6.691 1.00 0.00 N ATOM 687 CA HIS A 52 -5.784 -4.935 -5.924 1.00 0.00 C ATOM 688 C HIS A 52 -5.326 -5.124 -4.477 1.00 0.00 C ATOM 689 O HIS A 52 -4.213 -4.740 -4.120 1.00 0.00 O ATOM 690 CB HIS A 52 -6.219 -6.246 -6.583 1.00 0.00 C ATOM 691 CG HIS A 52 -5.183 -7.342 -6.514 1.00 0.00 C ATOM 692 ND1 HIS A 52 -5.174 -8.303 -5.519 1.00 0.00 N ATOM 693 CD2 HIS A 52 -4.122 -7.617 -7.326 1.00 0.00 C ATOM 694 CE1 HIS A 52 -4.149 -9.116 -5.733 1.00 0.00 C ATOM 695 NE2 HIS A 52 -3.499 -8.689 -6.853 1.00 0.00 N ATOM 0 H HIS A 52 -3.859 -4.148 -6.179 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.665 -4.293 -5.909 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.134 -6.595 -6.105 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.459 -6.053 -7.628 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -5.842 -8.374 -4.752 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.837 -7.057 -8.205 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -3.877 -9.967 -5.127 1.00 0.00 H new ATOM 703 N PHE A 53 -6.206 -5.714 -3.683 1.00 0.00 N ATOM 704 CA PHE A 53 -5.905 -5.958 -2.282 1.00 0.00 C ATOM 705 C PHE A 53 -5.175 -7.289 -2.102 1.00 0.00 C ATOM 706 O PHE A 53 -4.965 -8.021 -3.068 1.00 0.00 O ATOM 707 CB PHE A 53 -7.243 -6.018 -1.541 1.00 0.00 C ATOM 708 CG PHE A 53 -7.631 -4.710 -0.850 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.892 -3.601 -1.592 1.00 0.00 C ATOM 710 CD2 PHE A 53 -7.718 -4.657 0.506 1.00 0.00 C ATOM 711 CE1 PHE A 53 -8.254 -2.386 -0.951 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.079 -3.443 1.148 1.00 0.00 C ATOM 713 CZ PHE A 53 -8.339 -2.333 0.405 1.00 0.00 C ATOM 0 H PHE A 53 -7.128 -6.031 -3.982 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.262 -5.167 -1.896 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.027 -6.289 -2.249 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.198 -6.812 -0.795 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.824 -3.644 -2.669 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.512 -5.539 1.095 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.462 -1.505 -1.540 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.147 -3.401 2.225 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.613 -1.409 0.893 1.00 0.00 H new ATOM 722 N GLY A 54 -4.808 -7.564 -0.859 1.00 0.00 N ATOM 723 CA GLY A 54 -4.106 -8.795 -0.540 1.00 0.00 C ATOM 724 C GLY A 54 -2.846 -8.945 -1.395 1.00 0.00 C ATOM 725 O GLY A 54 -2.620 -8.161 -2.315 1.00 0.00 O ATOM 0 H GLY A 54 -4.984 -6.955 -0.060 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.836 -8.801 0.516 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.765 -9.647 -0.705 1.00 0.00 H new ATOM 729 N LYS A 55 -2.058 -9.956 -1.059 1.00 0.00 N ATOM 730 CA LYS A 55 -0.827 -10.218 -1.785 1.00 0.00 C ATOM 731 C LYS A 55 -1.134 -10.322 -3.280 1.00 0.00 C ATOM 732 O LYS A 55 -2.294 -10.432 -3.673 1.00 0.00 O ATOM 733 CB LYS A 55 -0.121 -11.451 -1.215 1.00 0.00 C ATOM 734 CG LYS A 55 -0.832 -12.736 -1.643 1.00 0.00 C ATOM 735 CD LYS A 55 -0.339 -13.933 -0.826 1.00 0.00 C ATOM 736 CE LYS A 55 -1.496 -14.599 -0.077 1.00 0.00 C ATOM 737 NZ LYS A 55 -1.593 -14.069 1.301 1.00 0.00 N ATOM 0 H LYS A 55 -2.248 -10.603 -0.294 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.127 -9.392 -1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.914 -11.473 -1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.096 -11.390 -0.127 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.908 -12.621 -1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.656 -12.917 -2.703 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.137 -14.658 -1.487 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.419 -13.605 -0.115 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.431 -14.422 -0.608 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.346 -15.678 -0.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.383 -14.531 1.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.706 -14.260 1.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.758 -13.043 1.267 1.00 0.00 H new ATOM 747 N CYS A 56 -0.073 -10.283 -4.073 1.00 0.00 N ATOM 748 CA CYS A 56 -0.213 -10.371 -5.517 1.00 0.00 C ATOM 749 C CYS A 56 -0.215 -11.851 -5.910 1.00 0.00 C ATOM 750 O CYS A 56 -1.266 -12.418 -6.199 1.00 0.00 O ATOM 751 CB CYS A 56 0.884 -9.589 -6.241 1.00 0.00 C ATOM 752 SG CYS A 56 0.379 -8.869 -7.846 1.00 0.00 S ATOM 0 H CYS A 56 0.888 -10.192 -3.743 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.154 -9.914 -5.822 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.228 -8.785 -5.590 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.734 -10.251 -6.407 1.00 0.00 H new