USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=11 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 -64:sc= 1.23 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= 0.0341 USER MOD Single : A 20 TYR OH : rot 180:sc= -1.14 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.528 X(o=-0.53,f=-0.48) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 169:sc= -0.852 USER MOD Single : A 31 TYR OH : rot 28:sc= -6.71! USER MOD Single : A 33 ASN : amide:sc= -0.298 K(o=-0.3,f=-4.8!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -0.0926 K(o=-0.093,f=-1.8!) USER MOD Single : A 44 SER OG : rot 19:sc= -1.5 USER MOD Single : A 45 ASN : amide:sc= -0.144 K(o=-0.14,f=-0.65) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.53 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -1.56 K(o=-1.6,f=-2.9!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -6.052 3.088 -2.303 1.00 0.00 N ATOM 66 CA VAL A 6 -5.266 3.160 -1.083 1.00 0.00 C ATOM 67 C VAL A 6 -5.062 4.627 -0.698 1.00 0.00 C ATOM 68 O VAL A 6 -4.680 5.444 -1.535 1.00 0.00 O ATOM 69 CB VAL A 6 -3.951 2.399 -1.262 1.00 0.00 C ATOM 70 CG1 VAL A 6 -3.044 2.580 -0.042 1.00 0.00 C ATOM 71 CG2 VAL A 6 -4.207 0.917 -1.541 1.00 0.00 C ATOM 0 HA VAL A 6 -5.794 2.679 -0.259 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.437 2.817 -2.128 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.116 2.029 -0.194 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.820 3.638 0.091 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.549 2.201 0.846 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.255 0.400 -1.664 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.753 0.478 -0.706 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -4.796 0.815 -2.453 1.00 0.00 H new ATOM 81 N ASP A 7 -5.325 4.916 0.568 1.00 0.00 N ATOM 82 CA ASP A 7 -5.175 6.270 1.072 1.00 0.00 C ATOM 83 C ASP A 7 -3.943 6.338 1.977 1.00 0.00 C ATOM 84 O ASP A 7 -3.726 5.455 2.804 1.00 0.00 O ATOM 85 CB ASP A 7 -6.393 6.688 1.899 1.00 0.00 C ATOM 86 CG ASP A 7 -6.744 8.176 1.828 1.00 0.00 C ATOM 87 OD1 ASP A 7 -5.954 9.038 2.240 1.00 0.00 O ATOM 88 OD2 ASP A 7 -7.898 8.439 1.317 1.00 0.00 O ATOM 0 H ASP A 7 -5.641 4.236 1.259 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.073 6.939 0.218 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.255 6.111 1.565 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.215 6.422 2.941 1.00 0.00 H new ATOM 93 N CYS A 8 -3.169 7.396 1.789 1.00 0.00 N ATOM 94 CA CYS A 8 -1.964 7.593 2.577 1.00 0.00 C ATOM 95 C CYS A 8 -1.981 9.017 3.136 1.00 0.00 C ATOM 96 O CYS A 8 -0.929 9.635 3.300 1.00 0.00 O ATOM 97 CB CYS A 8 -0.701 7.315 1.760 1.00 0.00 C ATOM 98 SG CYS A 8 0.732 6.728 2.735 1.00 0.00 S ATOM 0 H CYS A 8 -3.353 8.127 1.102 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.947 6.881 3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.934 6.570 0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.416 8.227 1.236 1.00 0.00 H new ATOM 102 N SER A 9 -3.184 9.495 3.411 1.00 0.00 N ATOM 103 CA SER A 9 -3.351 10.836 3.948 1.00 0.00 C ATOM 104 C SER A 9 -3.257 10.804 5.474 1.00 0.00 C ATOM 105 O SER A 9 -2.889 11.799 6.098 1.00 0.00 O ATOM 106 CB SER A 9 -4.688 11.440 3.512 1.00 0.00 C ATOM 107 OG SER A 9 -5.797 10.759 4.091 1.00 0.00 O ATOM 0 H SER A 9 -4.053 8.979 3.273 1.00 0.00 H new ATOM 0 HA SER A 9 -2.552 11.464 3.554 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.720 12.492 3.796 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.766 11.401 2.425 1.00 0.00 H new ATOM 0 HG SER A 9 -5.819 9.835 3.766 1.00 0.00 H new ATOM 112 N GLU A 10 -3.596 9.651 6.033 1.00 0.00 N ATOM 113 CA GLU A 10 -3.553 9.477 7.475 1.00 0.00 C ATOM 114 C GLU A 10 -2.898 8.140 7.829 1.00 0.00 C ATOM 115 O GLU A 10 -3.487 7.325 8.537 1.00 0.00 O ATOM 116 CB GLU A 10 -4.955 9.578 8.081 1.00 0.00 C ATOM 117 CG GLU A 10 -5.939 8.670 7.340 1.00 0.00 C ATOM 118 CD GLU A 10 -7.241 8.515 8.128 1.00 0.00 C ATOM 119 OE1 GLU A 10 -8.263 9.114 7.762 1.00 0.00 O ATOM 120 OE2 GLU A 10 -7.167 7.738 9.156 1.00 0.00 O ATOM 0 H GLU A 10 -3.902 8.828 5.513 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.950 10.279 7.901 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.921 9.300 9.134 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.302 10.610 8.035 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.153 9.086 6.355 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.487 7.691 7.181 1.00 0.00 H new ATOM 126 N TYR A 11 -1.688 7.958 7.321 1.00 0.00 N ATOM 127 CA TYR A 11 -0.947 6.735 7.575 1.00 0.00 C ATOM 128 C TYR A 11 0.553 6.947 7.351 1.00 0.00 C ATOM 129 O TYR A 11 1.088 6.568 6.311 1.00 0.00 O ATOM 130 CB TYR A 11 -1.461 5.711 6.561 1.00 0.00 C ATOM 131 CG TYR A 11 -2.613 4.847 7.079 1.00 0.00 C ATOM 132 CD1 TYR A 11 -2.478 4.160 8.269 1.00 0.00 C ATOM 133 CD2 TYR A 11 -3.786 4.755 6.359 1.00 0.00 C ATOM 134 CE1 TYR A 11 -3.561 3.346 8.757 1.00 0.00 C ATOM 135 CE2 TYR A 11 -4.869 3.942 6.847 1.00 0.00 C ATOM 136 CZ TYR A 11 -4.704 3.278 8.022 1.00 0.00 C ATOM 137 OH TYR A 11 -5.726 2.510 8.483 1.00 0.00 O ATOM 0 H TYR A 11 -1.203 8.637 6.735 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.087 6.409 8.606 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.789 6.236 5.664 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.637 5.061 6.266 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.560 4.233 8.834 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.892 5.293 5.429 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.468 2.802 9.685 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.792 3.861 6.292 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.478 2.557 7.857 1.00 0.00 H new ATOM 146 N PRO A 12 1.205 7.566 8.372 1.00 0.00 N ATOM 147 CA PRO A 12 2.630 7.832 8.297 1.00 0.00 C ATOM 148 C PRO A 12 3.440 6.551 8.512 1.00 0.00 C ATOM 149 O PRO A 12 2.971 5.618 9.165 1.00 0.00 O ATOM 150 CB PRO A 12 2.891 8.884 9.362 1.00 0.00 C ATOM 151 CG PRO A 12 1.698 8.830 10.302 1.00 0.00 C ATOM 152 CD PRO A 12 0.603 8.027 9.619 1.00 0.00 C ATOM 0 HA PRO A 12 2.939 8.192 7.316 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.819 8.678 9.896 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.993 9.874 8.917 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.978 8.366 11.248 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.347 9.836 10.532 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.282 7.189 10.238 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.279 8.640 9.430 1.00 0.00 H new ATOM 157 N LYS A 13 4.640 6.545 7.951 1.00 0.00 N ATOM 158 CA LYS A 13 5.518 5.394 8.073 1.00 0.00 C ATOM 159 C LYS A 13 6.081 5.336 9.495 1.00 0.00 C ATOM 160 O LYS A 13 6.560 4.292 9.934 1.00 0.00 O ATOM 161 CB LYS A 13 6.594 5.424 6.986 1.00 0.00 C ATOM 162 CG LYS A 13 7.115 4.016 6.691 1.00 0.00 C ATOM 163 CD LYS A 13 8.608 4.042 6.358 1.00 0.00 C ATOM 164 CE LYS A 13 9.450 4.217 7.623 1.00 0.00 C ATOM 165 NZ LYS A 13 10.360 5.375 7.484 1.00 0.00 N ATOM 0 H LYS A 13 5.025 7.320 7.410 1.00 0.00 H new ATOM 0 HA LYS A 13 4.961 4.471 7.912 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.184 5.862 6.076 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.419 6.062 7.303 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.942 3.372 7.554 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.560 3.587 5.857 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.888 3.116 5.856 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.815 4.856 5.664 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.797 4.361 8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.029 3.312 7.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.924 5.479 8.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.995 5.222 6.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.802 6.238 7.328 1.00 0.00 H new ATOM 175 N ASP A 14 6.003 6.470 10.175 1.00 0.00 N ATOM 176 CA ASP A 14 6.498 6.562 11.538 1.00 0.00 C ATOM 177 C ASP A 14 5.454 5.984 12.495 1.00 0.00 C ATOM 178 O ASP A 14 5.696 5.885 13.696 1.00 0.00 O ATOM 179 CB ASP A 14 6.752 8.017 11.935 1.00 0.00 C ATOM 180 CG ASP A 14 7.875 8.223 12.953 1.00 0.00 C ATOM 181 OD1 ASP A 14 7.757 7.830 14.123 1.00 0.00 O ATOM 182 OD2 ASP A 14 8.921 8.824 12.496 1.00 0.00 O ATOM 0 H ASP A 14 5.604 7.334 9.807 1.00 0.00 H new ATOM 0 HA ASP A 14 7.433 6.005 11.596 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.988 8.587 11.036 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.831 8.432 12.344 1.00 0.00 H new ATOM 187 N ALA A 15 4.315 5.618 11.926 1.00 0.00 N ATOM 188 CA ALA A 15 3.232 5.054 12.714 1.00 0.00 C ATOM 189 C ALA A 15 2.961 3.622 12.248 1.00 0.00 C ATOM 190 O ALA A 15 3.871 2.795 12.209 1.00 0.00 O ATOM 191 CB ALA A 15 1.996 5.949 12.600 1.00 0.00 C ATOM 0 H ALA A 15 4.118 5.701 10.929 1.00 0.00 H new ATOM 0 HA ALA A 15 3.506 5.012 13.768 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.184 5.525 13.191 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.233 6.946 12.971 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.689 6.014 11.556 1.00 0.00 H new ATOM 197 N CYS A 16 1.705 3.373 11.906 1.00 0.00 N ATOM 198 CA CYS A 16 1.303 2.056 11.444 1.00 0.00 C ATOM 199 C CYS A 16 1.659 1.037 12.529 1.00 0.00 C ATOM 200 O CYS A 16 2.824 0.675 12.686 1.00 0.00 O ATOM 201 CB CYS A 16 1.945 1.707 10.100 1.00 0.00 C ATOM 202 SG CYS A 16 0.934 2.128 8.634 1.00 0.00 S ATOM 0 H CYS A 16 0.953 4.061 11.940 1.00 0.00 H new ATOM 0 HA CYS A 16 0.227 2.041 11.272 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.901 2.224 10.025 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.158 0.638 10.082 1.00 0.00 H new ATOM 206 N THR A 17 0.635 0.602 13.247 1.00 0.00 N ATOM 207 CA THR A 17 0.825 -0.368 14.312 1.00 0.00 C ATOM 208 C THR A 17 1.241 -1.721 13.733 1.00 0.00 C ATOM 209 O THR A 17 2.048 -1.782 12.807 1.00 0.00 O ATOM 210 CB THR A 17 -0.463 -0.427 15.134 1.00 0.00 C ATOM 211 OG1 THR A 17 -0.924 0.920 15.158 1.00 0.00 O ATOM 212 CG2 THR A 17 -0.206 -0.760 16.605 1.00 0.00 C ATOM 0 H THR A 17 -0.330 0.904 13.112 1.00 0.00 H new ATOM 0 HA THR A 17 1.637 -0.072 14.977 1.00 0.00 H new ATOM 0 HB THR A 17 -1.131 -1.174 14.705 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.758 0.971 15.670 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.154 -0.789 17.142 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.283 -1.732 16.678 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.437 0.003 17.044 1.00 0.00 H new ATOM 220 N LEU A 18 0.671 -2.773 14.302 1.00 0.00 N ATOM 221 CA LEU A 18 0.971 -4.122 13.853 1.00 0.00 C ATOM 222 C LEU A 18 -0.058 -4.545 12.803 1.00 0.00 C ATOM 223 O LEU A 18 -0.226 -5.735 12.539 1.00 0.00 O ATOM 224 CB LEU A 18 1.061 -5.075 15.045 1.00 0.00 C ATOM 225 CG LEU A 18 1.501 -6.506 14.729 1.00 0.00 C ATOM 226 CD1 LEU A 18 2.898 -6.787 15.286 1.00 0.00 C ATOM 227 CD2 LEU A 18 0.471 -7.520 15.229 1.00 0.00 C ATOM 0 H LEU A 18 0.003 -2.718 15.071 1.00 0.00 H new ATOM 0 HA LEU A 18 1.949 -4.156 13.373 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.758 -4.654 15.770 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.084 -5.115 15.527 1.00 0.00 H new ATOM 0 HG LEU A 18 1.559 -6.613 13.646 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.186 -7.811 15.047 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.613 -6.096 14.840 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.892 -6.655 16.368 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.809 -8.529 14.991 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.357 -7.420 16.308 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.487 -7.334 14.744 1.00 0.00 H new ATOM 238 N GLU A 19 -0.718 -3.550 12.232 1.00 0.00 N ATOM 239 CA GLU A 19 -1.726 -3.805 11.216 1.00 0.00 C ATOM 240 C GLU A 19 -1.068 -4.325 9.935 1.00 0.00 C ATOM 241 O GLU A 19 -0.598 -3.542 9.112 1.00 0.00 O ATOM 242 CB GLU A 19 -2.553 -2.548 10.935 1.00 0.00 C ATOM 243 CG GLU A 19 -3.921 -2.629 11.613 1.00 0.00 C ATOM 244 CD GLU A 19 -3.789 -2.504 13.133 1.00 0.00 C ATOM 245 OE1 GLU A 19 -2.672 -2.341 13.647 1.00 0.00 O ATOM 246 OE2 GLU A 19 -4.900 -2.579 13.784 1.00 0.00 O ATOM 0 H GLU A 19 -0.575 -2.565 12.453 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.405 -4.571 11.591 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.017 -1.669 11.293 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.683 -2.427 9.860 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.566 -1.836 11.234 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.399 -3.576 11.363 1.00 0.00 H new ATOM 252 N TYR A 20 -1.058 -5.645 9.809 1.00 0.00 N ATOM 253 CA TYR A 20 -0.466 -6.279 8.643 1.00 0.00 C ATOM 254 C TYR A 20 -1.519 -6.532 7.563 1.00 0.00 C ATOM 255 O TYR A 20 -2.491 -7.251 7.795 1.00 0.00 O ATOM 256 CB TYR A 20 0.084 -7.622 9.127 1.00 0.00 C ATOM 257 CG TYR A 20 -0.001 -8.741 8.087 1.00 0.00 C ATOM 258 CD1 TYR A 20 0.813 -8.711 6.974 1.00 0.00 C ATOM 259 CD2 TYR A 20 -0.892 -9.780 8.263 1.00 0.00 C ATOM 260 CE1 TYR A 20 0.733 -9.763 5.995 1.00 0.00 C ATOM 261 CE2 TYR A 20 -0.972 -10.834 7.283 1.00 0.00 C ATOM 262 CZ TYR A 20 -0.155 -10.773 6.198 1.00 0.00 C ATOM 263 OH TYR A 20 -0.231 -11.768 5.273 1.00 0.00 O ATOM 0 H TYR A 20 -1.450 -6.291 10.494 1.00 0.00 H new ATOM 0 HA TYR A 20 0.306 -5.643 8.210 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.125 -7.492 9.421 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.463 -7.927 10.019 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.511 -7.898 6.837 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.529 -9.803 9.135 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.364 -9.751 5.119 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.665 -11.653 7.408 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.907 -12.421 5.550 1.00 0.00 H new ATOM 272 N ARG A 21 -1.292 -5.928 6.406 1.00 0.00 N ATOM 273 CA ARG A 21 -2.210 -6.079 5.290 1.00 0.00 C ATOM 274 C ARG A 21 -1.433 -6.169 3.974 1.00 0.00 C ATOM 275 O ARG A 21 -0.895 -5.171 3.498 1.00 0.00 O ATOM 276 CB ARG A 21 -3.188 -4.904 5.218 1.00 0.00 C ATOM 277 CG ARG A 21 -4.378 -5.125 6.154 1.00 0.00 C ATOM 278 CD ARG A 21 -4.280 -4.225 7.386 1.00 0.00 C ATOM 279 NE ARG A 21 -4.756 -2.862 7.057 1.00 0.00 N ATOM 280 CZ ARG A 21 -5.333 -2.034 7.939 1.00 0.00 C ATOM 281 NH1 ARG A 21 -5.510 -2.425 9.208 1.00 0.00 N ATOM 282 NH2 ARG A 21 -5.733 -0.815 7.551 1.00 0.00 N ATOM 0 H ARG A 21 -0.485 -5.333 6.217 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.775 -6.998 5.447 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.674 -3.981 5.488 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.543 -4.783 4.194 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.307 -4.919 5.622 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.413 -6.169 6.464 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.876 -4.641 8.199 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.248 -4.184 7.736 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.637 -2.533 6.099 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.206 -3.353 9.503 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.949 -1.795 9.879 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.598 -0.518 6.585 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.172 -0.185 8.222 1.00 0.00 H new ATOM 293 N PRO A 22 -1.401 -7.405 3.409 1.00 0.00 N ATOM 294 CA PRO A 22 -0.701 -7.639 2.157 1.00 0.00 C ATOM 295 C PRO A 22 -1.493 -7.081 0.974 1.00 0.00 C ATOM 296 O PRO A 22 -2.723 -7.076 0.992 1.00 0.00 O ATOM 297 CB PRO A 22 -0.511 -9.145 2.088 1.00 0.00 C ATOM 298 CG PRO A 22 -1.513 -9.737 3.065 1.00 0.00 C ATOM 299 CD PRO A 22 -2.028 -8.610 3.945 1.00 0.00 C ATOM 0 HA PRO A 22 0.260 -7.128 2.110 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.686 -9.515 1.078 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.508 -9.423 2.357 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.336 -10.209 2.528 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.043 -10.511 3.672 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.115 -8.542 3.905 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.756 -8.767 4.989 1.00 0.00 H new ATOM 304 N LEU A 23 -0.756 -6.624 -0.028 1.00 0.00 N ATOM 305 CA LEU A 23 -1.374 -6.066 -1.219 1.00 0.00 C ATOM 306 C LEU A 23 -0.374 -6.109 -2.375 1.00 0.00 C ATOM 307 O LEU A 23 0.815 -6.342 -2.165 1.00 0.00 O ATOM 308 CB LEU A 23 -1.922 -4.666 -0.931 1.00 0.00 C ATOM 309 CG LEU A 23 -1.071 -3.788 -0.011 1.00 0.00 C ATOM 310 CD1 LEU A 23 -0.914 -2.380 -0.588 1.00 0.00 C ATOM 311 CD2 LEU A 23 -1.642 -3.766 1.408 1.00 0.00 C ATOM 0 H LEU A 23 0.264 -6.629 -0.039 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.234 -6.665 -1.519 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.050 -4.146 -1.880 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.912 -4.769 -0.488 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.074 -4.224 0.050 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.305 -1.777 0.085 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.429 -2.438 -1.562 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.896 -1.921 -0.699 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.018 -3.135 2.041 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.657 -3.368 1.386 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.658 -4.779 1.809 1.00 0.00 H new ATOM 322 N CYS A 24 -0.893 -5.881 -3.574 1.00 0.00 N ATOM 323 CA CYS A 24 -0.061 -5.891 -4.764 1.00 0.00 C ATOM 324 C CYS A 24 -0.130 -4.505 -5.410 1.00 0.00 C ATOM 325 O CYS A 24 -1.145 -3.820 -5.309 1.00 0.00 O ATOM 326 CB CYS A 24 -0.478 -6.996 -5.737 1.00 0.00 C ATOM 327 SG CYS A 24 0.246 -6.857 -7.411 1.00 0.00 S ATOM 0 H CYS A 24 -1.880 -5.688 -3.745 1.00 0.00 H new ATOM 0 HA CYS A 24 0.970 -6.111 -4.488 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.196 -7.960 -5.313 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.564 -6.993 -5.825 1.00 0.00 H new ATOM 331 N GLY A 25 0.964 -4.135 -6.059 1.00 0.00 N ATOM 332 CA GLY A 25 1.041 -2.845 -6.721 1.00 0.00 C ATOM 333 C GLY A 25 0.988 -3.005 -8.242 1.00 0.00 C ATOM 334 O GLY A 25 1.144 -4.110 -8.760 1.00 0.00 O ATOM 0 H GLY A 25 1.805 -4.707 -6.140 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.218 -2.212 -6.389 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.965 -2.341 -6.437 1.00 0.00 H new ATOM 338 N SER A 26 0.768 -1.885 -8.916 1.00 0.00 N ATOM 339 CA SER A 26 0.692 -1.887 -10.366 1.00 0.00 C ATOM 340 C SER A 26 1.963 -2.499 -10.956 1.00 0.00 C ATOM 341 O SER A 26 1.930 -3.092 -12.034 1.00 0.00 O ATOM 342 CB SER A 26 0.484 -0.472 -10.910 1.00 0.00 C ATOM 343 OG SER A 26 1.103 -0.290 -12.180 1.00 0.00 O ATOM 0 H SER A 26 0.640 -0.970 -8.484 1.00 0.00 H new ATOM 0 HA SER A 26 -0.166 -2.491 -10.661 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.584 -0.270 -10.995 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.890 0.251 -10.202 1.00 0.00 H new ATOM 0 HG SER A 26 0.945 0.625 -12.493 1.00 0.00 H new ATOM 348 N ASP A 27 3.056 -2.336 -10.224 1.00 0.00 N ATOM 349 CA ASP A 27 4.336 -2.866 -10.660 1.00 0.00 C ATOM 350 C ASP A 27 4.430 -4.344 -10.277 1.00 0.00 C ATOM 351 O ASP A 27 5.433 -4.998 -10.552 1.00 0.00 O ATOM 352 CB ASP A 27 5.495 -2.129 -9.987 1.00 0.00 C ATOM 353 CG ASP A 27 5.475 -0.608 -10.148 1.00 0.00 C ATOM 354 OD1 ASP A 27 4.416 -0.003 -10.373 1.00 0.00 O ATOM 355 OD2 ASP A 27 6.624 -0.032 -10.032 1.00 0.00 O ATOM 0 H ASP A 27 3.081 -1.844 -9.331 1.00 0.00 H new ATOM 0 HA ASP A 27 4.404 -2.736 -11.740 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.488 -2.367 -8.923 1.00 0.00 H new ATOM 0 HB3 ASP A 27 6.432 -2.510 -10.393 1.00 0.00 H new ATOM 360 N ASN A 28 3.368 -4.827 -9.647 1.00 0.00 N ATOM 361 CA ASN A 28 3.318 -6.216 -9.224 1.00 0.00 C ATOM 362 C ASN A 28 4.127 -6.382 -7.936 1.00 0.00 C ATOM 363 O ASN A 28 4.633 -7.466 -7.652 1.00 0.00 O ATOM 364 CB ASN A 28 3.922 -7.138 -10.284 1.00 0.00 C ATOM 365 CG ASN A 28 3.371 -8.560 -10.154 1.00 0.00 C ATOM 366 OD1 ASN A 28 2.309 -8.890 -10.656 1.00 0.00 O ATOM 367 ND2 ASN A 28 4.149 -9.380 -9.454 1.00 0.00 N ATOM 0 H ASN A 28 2.537 -4.281 -9.420 1.00 0.00 H new ATOM 0 HA ASN A 28 2.273 -6.483 -9.069 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.702 -6.748 -11.278 1.00 0.00 H new ATOM 0 HB3 ASN A 28 5.007 -7.154 -10.181 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.869 -10.350 -9.310 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.026 -9.039 -9.061 1.00 0.00 H new ATOM 373 N LYS A 29 4.224 -5.290 -7.191 1.00 0.00 N ATOM 374 CA LYS A 29 4.965 -5.301 -5.940 1.00 0.00 C ATOM 375 C LYS A 29 4.048 -5.787 -4.815 1.00 0.00 C ATOM 376 O LYS A 29 2.956 -5.255 -4.627 1.00 0.00 O ATOM 377 CB LYS A 29 5.589 -3.929 -5.676 1.00 0.00 C ATOM 378 CG LYS A 29 7.095 -4.050 -5.440 1.00 0.00 C ATOM 379 CD LYS A 29 7.883 -3.508 -6.635 1.00 0.00 C ATOM 380 CE LYS A 29 9.071 -4.413 -6.964 1.00 0.00 C ATOM 381 NZ LYS A 29 9.365 -4.376 -8.414 1.00 0.00 N ATOM 0 H LYS A 29 3.802 -4.392 -7.429 1.00 0.00 H new ATOM 0 HA LYS A 29 5.800 -6.000 -5.996 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.402 -3.271 -6.524 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.116 -3.471 -4.807 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.371 -3.502 -4.539 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.357 -5.094 -5.270 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.228 -3.432 -7.503 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.238 -2.501 -6.415 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.947 -4.092 -6.401 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.852 -5.436 -6.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.174 -4.996 -8.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.533 -4.704 -8.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.594 -3.402 -8.697 1.00 0.00 H new ATOM 391 N THR A 30 4.528 -6.792 -4.098 1.00 0.00 N ATOM 392 CA THR A 30 3.765 -7.356 -2.997 1.00 0.00 C ATOM 393 C THR A 30 4.189 -6.717 -1.674 1.00 0.00 C ATOM 394 O THR A 30 5.274 -6.994 -1.164 1.00 0.00 O ATOM 395 CB THR A 30 3.948 -8.874 -3.024 1.00 0.00 C ATOM 396 OG1 THR A 30 2.918 -9.332 -3.896 1.00 0.00 O ATOM 397 CG2 THR A 30 3.617 -9.529 -1.681 1.00 0.00 C ATOM 0 H THR A 30 5.435 -7.230 -4.257 1.00 0.00 H new ATOM 0 HA THR A 30 2.702 -7.141 -3.101 1.00 0.00 H new ATOM 0 HB THR A 30 4.976 -9.110 -3.299 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.068 -10.276 -4.112 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.764 -10.606 -1.756 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.272 -9.126 -0.909 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.579 -9.321 -1.421 1.00 0.00 H new ATOM 405 N TYR A 31 3.310 -5.872 -1.153 1.00 0.00 N ATOM 406 CA TYR A 31 3.579 -5.191 0.103 1.00 0.00 C ATOM 407 C TYR A 31 2.938 -5.933 1.277 1.00 0.00 C ATOM 408 O TYR A 31 2.026 -6.735 1.086 1.00 0.00 O ATOM 409 CB TYR A 31 2.939 -3.807 -0.022 1.00 0.00 C ATOM 410 CG TYR A 31 3.091 -3.174 -1.406 1.00 0.00 C ATOM 411 CD1 TYR A 31 4.292 -2.603 -1.775 1.00 0.00 C ATOM 412 CD2 TYR A 31 2.028 -3.173 -2.287 1.00 0.00 C ATOM 413 CE1 TYR A 31 4.437 -2.006 -3.078 1.00 0.00 C ATOM 414 CE2 TYR A 31 2.173 -2.577 -3.589 1.00 0.00 C ATOM 415 CZ TYR A 31 3.370 -2.023 -3.921 1.00 0.00 C ATOM 416 OH TYR A 31 3.506 -1.460 -5.151 1.00 0.00 O ATOM 0 H TYR A 31 2.411 -5.644 -1.578 1.00 0.00 H new ATOM 0 HA TYR A 31 4.652 -5.140 0.290 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.878 -3.886 0.216 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.384 -3.144 0.720 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.124 -2.604 -1.086 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.088 -3.619 -1.999 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.371 -1.555 -3.378 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.349 -2.570 -4.287 1.00 0.00 H new ATOM 0 HH TYR A 31 4.444 -1.510 -5.432 1.00 0.00 H new ATOM 425 N GLY A 32 3.440 -5.637 2.467 1.00 0.00 N ATOM 426 CA GLY A 32 2.928 -6.266 3.673 1.00 0.00 C ATOM 427 C GLY A 32 1.981 -5.325 4.422 1.00 0.00 C ATOM 428 O GLY A 32 1.076 -5.778 5.122 1.00 0.00 O ATOM 0 H GLY A 32 4.196 -4.970 2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.403 -7.185 3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.758 -6.545 4.322 1.00 0.00 H new ATOM 432 N ASN A 33 2.222 -4.034 4.249 1.00 0.00 N ATOM 433 CA ASN A 33 1.403 -3.026 4.899 1.00 0.00 C ATOM 434 C ASN A 33 1.189 -1.853 3.941 1.00 0.00 C ATOM 435 O ASN A 33 1.867 -1.749 2.920 1.00 0.00 O ATOM 436 CB ASN A 33 2.086 -2.490 6.159 1.00 0.00 C ATOM 437 CG ASN A 33 1.072 -1.826 7.093 1.00 0.00 C ATOM 438 OD1 ASN A 33 -0.130 -2.005 6.975 1.00 0.00 O ATOM 439 ND2 ASN A 33 1.620 -1.053 8.025 1.00 0.00 N ATOM 0 H ASN A 33 2.973 -3.663 3.668 1.00 0.00 H new ATOM 0 HA ASN A 33 0.454 -3.487 5.172 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.586 -3.306 6.681 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.856 -1.770 5.881 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.027 -0.566 8.697 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.634 -0.947 8.068 1.00 0.00 H new ATOM 445 N LYS A 34 0.245 -0.997 4.306 1.00 0.00 N ATOM 446 CA LYS A 34 -0.067 0.165 3.491 1.00 0.00 C ATOM 447 C LYS A 34 1.029 1.218 3.672 1.00 0.00 C ATOM 448 O LYS A 34 1.274 2.025 2.777 1.00 0.00 O ATOM 449 CB LYS A 34 -1.473 0.680 3.807 1.00 0.00 C ATOM 450 CG LYS A 34 -2.432 0.398 2.649 1.00 0.00 C ATOM 451 CD LYS A 34 -2.992 -1.023 2.734 1.00 0.00 C ATOM 452 CE LYS A 34 -4.060 -1.128 3.825 1.00 0.00 C ATOM 453 NZ LYS A 34 -5.414 -1.035 3.235 1.00 0.00 N ATOM 0 H LYS A 34 -0.314 -1.085 5.155 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.081 -0.103 2.435 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.843 0.204 4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.437 1.752 4.001 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.251 1.117 2.667 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.912 0.531 1.701 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.420 -1.307 1.773 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.184 -1.724 2.943 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.953 -2.073 4.357 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.920 -0.332 4.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.127 -1.108 3.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.518 -0.122 2.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.550 -1.809 2.554 1.00 0.00 H new ATOM 463 N CYS A 35 1.658 1.177 4.838 1.00 0.00 N ATOM 464 CA CYS A 35 2.722 2.117 5.149 1.00 0.00 C ATOM 465 C CYS A 35 3.887 1.856 4.193 1.00 0.00 C ATOM 466 O CYS A 35 4.442 2.790 3.616 1.00 0.00 O ATOM 467 CB CYS A 35 3.151 2.021 6.614 1.00 0.00 C ATOM 468 SG CYS A 35 2.423 3.291 7.712 1.00 0.00 S ATOM 0 H CYS A 35 1.451 0.507 5.579 1.00 0.00 H new ATOM 0 HA CYS A 35 2.363 3.137 5.011 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.881 1.035 6.993 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.237 2.096 6.665 1.00 0.00 H new ATOM 472 N ASN A 36 4.224 0.582 4.056 1.00 0.00 N ATOM 473 CA ASN A 36 5.314 0.187 3.181 1.00 0.00 C ATOM 474 C ASN A 36 4.925 0.470 1.728 1.00 0.00 C ATOM 475 O ASN A 36 5.748 0.933 0.939 1.00 0.00 O ATOM 476 CB ASN A 36 5.608 -1.309 3.308 1.00 0.00 C ATOM 477 CG ASN A 36 6.934 -1.547 4.033 1.00 0.00 C ATOM 478 OD1 ASN A 36 6.981 -1.810 5.223 1.00 0.00 O ATOM 479 ND2 ASN A 36 8.006 -1.440 3.253 1.00 0.00 N ATOM 0 H ASN A 36 3.761 -0.190 4.536 1.00 0.00 H new ATOM 0 HA ASN A 36 6.199 0.755 3.468 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.799 -1.797 3.852 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.645 -1.762 2.317 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.937 -1.581 3.644 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.897 -1.217 2.264 1.00 0.00 H new ATOM 485 N PHE A 37 3.669 0.181 1.419 1.00 0.00 N ATOM 486 CA PHE A 37 3.160 0.399 0.075 1.00 0.00 C ATOM 487 C PHE A 37 3.285 1.870 -0.327 1.00 0.00 C ATOM 488 O PHE A 37 3.840 2.185 -1.378 1.00 0.00 O ATOM 489 CB PHE A 37 1.681 0.010 0.089 1.00 0.00 C ATOM 490 CG PHE A 37 0.959 0.260 -1.237 1.00 0.00 C ATOM 491 CD1 PHE A 37 1.603 0.036 -2.414 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.325 0.705 -1.239 1.00 0.00 C ATOM 493 CE1 PHE A 37 0.933 0.268 -3.645 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.995 0.937 -2.469 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.351 0.713 -3.647 1.00 0.00 C ATOM 0 H PHE A 37 2.989 -0.202 2.076 1.00 0.00 H new ATOM 0 HA PHE A 37 3.730 -0.194 -0.640 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.596 -1.046 0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.176 0.569 0.877 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.623 -0.318 -2.413 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.836 0.882 -0.304 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.444 0.091 -4.580 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -2.015 1.291 -2.470 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.860 0.889 -4.583 1.00 0.00 H new ATOM 504 N CYS A 38 2.759 2.731 0.532 1.00 0.00 N ATOM 505 CA CYS A 38 2.805 4.161 0.279 1.00 0.00 C ATOM 506 C CYS A 38 4.271 4.600 0.266 1.00 0.00 C ATOM 507 O CYS A 38 4.627 5.568 -0.405 1.00 0.00 O ATOM 508 CB CYS A 38 1.984 4.943 1.306 1.00 0.00 C ATOM 509 SG CYS A 38 1.771 6.721 0.926 1.00 0.00 S ATOM 0 H CYS A 38 2.299 2.466 1.403 1.00 0.00 H new ATOM 0 HA CYS A 38 2.354 4.376 -0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.999 4.483 1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.463 4.849 2.281 1.00 0.00 H new ATOM 513 N ASN A 39 5.081 3.868 1.016 1.00 0.00 N ATOM 514 CA ASN A 39 6.500 4.170 1.099 1.00 0.00 C ATOM 515 C ASN A 39 7.127 4.039 -0.290 1.00 0.00 C ATOM 516 O ASN A 39 7.912 4.891 -0.703 1.00 0.00 O ATOM 517 CB ASN A 39 7.216 3.195 2.036 1.00 0.00 C ATOM 518 CG ASN A 39 8.513 3.804 2.574 1.00 0.00 C ATOM 519 OD1 ASN A 39 8.785 4.983 2.421 1.00 0.00 O ATOM 520 ND2 ASN A 39 9.295 2.936 3.210 1.00 0.00 N ATOM 0 H ASN A 39 4.782 3.067 1.572 1.00 0.00 H new ATOM 0 HA ASN A 39 6.607 5.184 1.484 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.560 2.935 2.867 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.438 2.270 1.504 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.183 3.244 3.605 1.00 0.00 H new ATOM 0 HD22 ASN A 39 9.006 1.962 3.302 1.00 0.00 H new ATOM 526 N ALA A 40 6.758 2.964 -0.971 1.00 0.00 N ATOM 527 CA ALA A 40 7.276 2.711 -2.305 1.00 0.00 C ATOM 528 C ALA A 40 6.623 3.680 -3.293 1.00 0.00 C ATOM 529 O ALA A 40 7.258 4.115 -4.252 1.00 0.00 O ATOM 530 CB ALA A 40 7.032 1.247 -2.677 1.00 0.00 C ATOM 0 H ALA A 40 6.107 2.259 -0.625 1.00 0.00 H new ATOM 0 HA ALA A 40 8.352 2.882 -2.338 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.420 1.056 -3.678 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.540 0.600 -1.961 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.962 1.040 -2.657 1.00 0.00 H new ATOM 536 N VAL A 41 5.364 3.989 -3.025 1.00 0.00 N ATOM 537 CA VAL A 41 4.618 4.899 -3.878 1.00 0.00 C ATOM 538 C VAL A 41 5.366 6.231 -3.973 1.00 0.00 C ATOM 539 O VAL A 41 5.556 6.764 -5.065 1.00 0.00 O ATOM 540 CB VAL A 41 3.187 5.052 -3.357 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.525 6.304 -3.934 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.358 3.802 -3.660 1.00 0.00 C ATOM 0 H VAL A 41 4.840 3.625 -2.229 1.00 0.00 H new ATOM 0 HA VAL A 41 4.540 4.497 -4.888 1.00 0.00 H new ATOM 0 HB VAL A 41 3.234 5.168 -2.274 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.509 6.389 -3.548 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.098 7.185 -3.645 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.495 6.232 -5.021 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.345 3.936 -3.280 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.323 3.641 -4.737 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.815 2.937 -3.179 1.00 0.00 H new ATOM 552 N VAL A 42 5.770 6.729 -2.813 1.00 0.00 N ATOM 553 CA VAL A 42 6.492 7.988 -2.751 1.00 0.00 C ATOM 554 C VAL A 42 7.783 7.871 -3.564 1.00 0.00 C ATOM 555 O VAL A 42 8.247 8.852 -4.144 1.00 0.00 O ATOM 556 CB VAL A 42 6.737 8.380 -1.293 1.00 0.00 C ATOM 557 CG1 VAL A 42 7.184 9.839 -1.184 1.00 0.00 C ATOM 558 CG2 VAL A 42 5.492 8.124 -0.440 1.00 0.00 C ATOM 0 H VAL A 42 5.611 6.283 -1.909 1.00 0.00 H new ATOM 0 HA VAL A 42 5.901 8.790 -3.194 1.00 0.00 H new ATOM 0 HB VAL A 42 7.542 7.753 -0.909 1.00 0.00 H new ATOM 0 HG11 VAL A 42 7.351 10.091 -0.137 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.109 9.979 -1.743 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.411 10.488 -1.594 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.693 8.411 0.592 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.660 8.713 -0.825 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.236 7.065 -0.479 1.00 0.00 H new ATOM 568 N GLU A 43 8.327 6.663 -3.579 1.00 0.00 N ATOM 569 CA GLU A 43 9.555 6.405 -4.310 1.00 0.00 C ATOM 570 C GLU A 43 9.272 6.324 -5.812 1.00 0.00 C ATOM 571 O GLU A 43 10.191 6.405 -6.625 1.00 0.00 O ATOM 572 CB GLU A 43 10.233 5.127 -3.811 1.00 0.00 C ATOM 573 CG GLU A 43 11.755 5.283 -3.793 1.00 0.00 C ATOM 574 CD GLU A 43 12.433 3.996 -3.321 1.00 0.00 C ATOM 575 OE1 GLU A 43 12.993 3.960 -2.215 1.00 0.00 O ATOM 576 OE2 GLU A 43 12.365 3.009 -4.148 1.00 0.00 O ATOM 0 H GLU A 43 7.939 5.852 -3.096 1.00 0.00 H new ATOM 0 HA GLU A 43 10.240 7.234 -4.133 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.877 4.890 -2.809 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.957 4.291 -4.453 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.110 5.540 -4.791 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.032 6.106 -3.135 1.00 0.00 H new ATOM 582 N SER A 44 7.997 6.168 -6.134 1.00 0.00 N ATOM 583 CA SER A 44 7.582 6.076 -7.523 1.00 0.00 C ATOM 584 C SER A 44 7.014 7.418 -7.989 1.00 0.00 C ATOM 585 O SER A 44 6.330 7.486 -9.009 1.00 0.00 O ATOM 586 CB SER A 44 6.546 4.967 -7.716 1.00 0.00 C ATOM 587 OG SER A 44 5.476 5.065 -6.780 1.00 0.00 O ATOM 0 H SER A 44 7.237 6.103 -5.457 1.00 0.00 H new ATOM 0 HA SER A 44 8.456 5.829 -8.125 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.147 5.017 -8.729 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.031 3.996 -7.612 1.00 0.00 H new ATOM 0 HG SER A 44 5.451 5.970 -6.405 1.00 0.00 H new ATOM 592 N ASN A 45 7.320 8.453 -7.220 1.00 0.00 N ATOM 593 CA ASN A 45 6.849 9.789 -7.542 1.00 0.00 C ATOM 594 C ASN A 45 5.341 9.868 -7.294 1.00 0.00 C ATOM 595 O ASN A 45 4.708 10.873 -7.609 1.00 0.00 O ATOM 596 CB ASN A 45 7.104 10.124 -9.013 1.00 0.00 C ATOM 597 CG ASN A 45 8.075 11.299 -9.148 1.00 0.00 C ATOM 598 OD1 ASN A 45 8.071 12.234 -8.364 1.00 0.00 O ATOM 599 ND2 ASN A 45 8.905 11.199 -10.181 1.00 0.00 N ATOM 0 H ASN A 45 7.888 8.393 -6.375 1.00 0.00 H new ATOM 0 HA ASN A 45 7.388 10.497 -6.912 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.511 9.251 -9.523 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.161 10.369 -9.503 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.592 11.932 -10.356 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.855 10.389 -10.799 1.00 0.00 H new ATOM 605 N GLY A 46 4.810 8.792 -6.731 1.00 0.00 N ATOM 606 CA GLY A 46 3.389 8.727 -6.436 1.00 0.00 C ATOM 607 C GLY A 46 2.615 8.117 -7.607 1.00 0.00 C ATOM 608 O GLY A 46 1.394 8.249 -7.684 1.00 0.00 O ATOM 0 H GLY A 46 5.338 7.959 -6.472 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.227 8.131 -5.538 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.011 9.728 -6.227 1.00 0.00 H new ATOM 612 N THR A 47 3.356 7.463 -8.488 1.00 0.00 N ATOM 613 CA THR A 47 2.754 6.832 -9.651 1.00 0.00 C ATOM 614 C THR A 47 2.269 5.424 -9.303 1.00 0.00 C ATOM 615 O THR A 47 1.135 5.059 -9.611 1.00 0.00 O ATOM 616 CB THR A 47 3.779 6.858 -10.786 1.00 0.00 C ATOM 617 OG1 THR A 47 3.990 8.245 -11.033 1.00 0.00 O ATOM 618 CG2 THR A 47 3.208 6.327 -12.103 1.00 0.00 C ATOM 0 H THR A 47 4.368 7.356 -8.421 1.00 0.00 H new ATOM 0 HA THR A 47 1.868 7.374 -9.981 1.00 0.00 H new ATOM 0 HB THR A 47 4.649 6.265 -10.502 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.644 8.353 -11.755 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.976 6.367 -12.875 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.882 5.296 -11.969 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.358 6.940 -12.404 1.00 0.00 H new ATOM 626 N LEU A 48 3.151 4.669 -8.662 1.00 0.00 N ATOM 627 CA LEU A 48 2.827 3.309 -8.269 1.00 0.00 C ATOM 628 C LEU A 48 1.423 3.280 -7.661 1.00 0.00 C ATOM 629 O LEU A 48 1.109 4.073 -6.775 1.00 0.00 O ATOM 630 CB LEU A 48 3.909 2.747 -7.345 1.00 0.00 C ATOM 631 CG LEU A 48 3.658 1.341 -6.796 1.00 0.00 C ATOM 632 CD1 LEU A 48 4.377 0.287 -7.640 1.00 0.00 C ATOM 633 CD2 LEU A 48 4.041 1.252 -5.318 1.00 0.00 C ATOM 0 H LEU A 48 4.090 4.975 -8.406 1.00 0.00 H new ATOM 0 HA LEU A 48 2.812 2.653 -9.140 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.854 2.740 -7.887 1.00 0.00 H new ATOM 0 HB3 LEU A 48 4.029 3.428 -6.503 1.00 0.00 H new ATOM 0 HG LEU A 48 2.590 1.134 -6.863 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.182 -0.703 -7.229 1.00 0.00 H new ATOM 0 HD12 LEU A 48 4.012 0.332 -8.666 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.450 0.481 -7.628 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.852 0.242 -4.953 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.099 1.488 -5.201 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.445 1.962 -4.744 1.00 0.00 H new ATOM 644 N THR A 49 0.615 2.356 -8.161 1.00 0.00 N ATOM 645 CA THR A 49 -0.748 2.213 -7.679 1.00 0.00 C ATOM 646 C THR A 49 -0.930 0.860 -6.987 1.00 0.00 C ATOM 647 O THR A 49 0.035 0.117 -6.807 1.00 0.00 O ATOM 648 CB THR A 49 -1.693 2.421 -8.864 1.00 0.00 C ATOM 649 OG1 THR A 49 -1.382 1.349 -9.749 1.00 0.00 O ATOM 650 CG2 THR A 49 -1.355 3.678 -9.669 1.00 0.00 C ATOM 0 H THR A 49 0.879 1.699 -8.895 1.00 0.00 H new ATOM 0 HA THR A 49 -0.981 2.963 -6.923 1.00 0.00 H new ATOM 0 HB THR A 49 -2.719 2.486 -8.502 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.951 1.406 -10.545 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.056 3.778 -10.498 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.428 4.554 -9.024 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.340 3.598 -10.059 1.00 0.00 H new ATOM 658 N LEU A 50 -2.171 0.582 -6.620 1.00 0.00 N ATOM 659 CA LEU A 50 -2.492 -0.668 -5.951 1.00 0.00 C ATOM 660 C LEU A 50 -3.191 -1.604 -6.938 1.00 0.00 C ATOM 661 O LEU A 50 -4.358 -1.401 -7.273 1.00 0.00 O ATOM 662 CB LEU A 50 -3.297 -0.404 -4.678 1.00 0.00 C ATOM 663 CG LEU A 50 -3.797 -1.642 -3.931 1.00 0.00 C ATOM 664 CD1 LEU A 50 -2.902 -1.957 -2.731 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.264 -1.484 -3.527 1.00 0.00 C ATOM 0 H LEU A 50 -2.967 1.201 -6.773 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.581 -1.170 -5.625 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.680 0.182 -3.997 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.158 0.212 -4.938 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.740 -2.495 -4.607 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.280 -2.841 -2.218 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.885 -2.144 -3.075 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.903 -1.111 -2.044 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.594 -2.378 -2.998 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.371 -0.617 -2.876 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.874 -1.345 -4.419 1.00 0.00 H new ATOM 676 N SER A 51 -2.449 -2.611 -7.377 1.00 0.00 N ATOM 677 CA SER A 51 -2.985 -3.579 -8.320 1.00 0.00 C ATOM 678 C SER A 51 -4.237 -4.237 -7.739 1.00 0.00 C ATOM 679 O SER A 51 -5.245 -4.379 -8.431 1.00 0.00 O ATOM 680 CB SER A 51 -1.940 -4.641 -8.669 1.00 0.00 C ATOM 681 OG SER A 51 -1.813 -4.822 -10.078 1.00 0.00 O ATOM 0 H SER A 51 -1.482 -2.777 -7.097 1.00 0.00 H new ATOM 0 HA SER A 51 -3.252 -3.054 -9.237 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.975 -4.351 -8.252 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.216 -5.588 -8.205 1.00 0.00 H new ATOM 0 HG SER A 51 -1.136 -5.506 -10.260 1.00 0.00 H new ATOM 686 N HIS A 52 -4.135 -4.621 -6.475 1.00 0.00 N ATOM 687 CA HIS A 52 -5.247 -5.261 -5.795 1.00 0.00 C ATOM 688 C HIS A 52 -4.858 -5.561 -4.346 1.00 0.00 C ATOM 689 O HIS A 52 -3.702 -5.389 -3.961 1.00 0.00 O ATOM 690 CB HIS A 52 -5.706 -6.506 -6.555 1.00 0.00 C ATOM 691 CG HIS A 52 -4.620 -7.534 -6.763 1.00 0.00 C ATOM 692 ND1 HIS A 52 -3.727 -7.480 -7.819 1.00 0.00 N ATOM 693 CD2 HIS A 52 -4.291 -8.642 -6.039 1.00 0.00 C ATOM 694 CE1 HIS A 52 -2.904 -8.513 -7.726 1.00 0.00 C ATOM 695 NE2 HIS A 52 -3.255 -9.234 -6.621 1.00 0.00 N ATOM 0 H HIS A 52 -3.298 -4.501 -5.904 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.102 -4.585 -5.773 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.530 -6.968 -6.011 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.096 -6.203 -7.527 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.789 -8.981 -5.143 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.097 -8.745 -8.405 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.797 -10.086 -6.297 1.00 0.00 H new ATOM 703 N PHE A 53 -5.845 -6.003 -3.581 1.00 0.00 N ATOM 704 CA PHE A 53 -5.621 -6.329 -2.183 1.00 0.00 C ATOM 705 C PHE A 53 -4.906 -7.675 -2.041 1.00 0.00 C ATOM 706 O PHE A 53 -4.743 -8.401 -3.020 1.00 0.00 O ATOM 707 CB PHE A 53 -6.996 -6.423 -1.519 1.00 0.00 C ATOM 708 CG PHE A 53 -7.501 -5.098 -0.944 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.112 -4.702 0.297 1.00 0.00 C ATOM 710 CD2 PHE A 53 -8.339 -4.315 -1.676 1.00 0.00 C ATOM 711 CE1 PHE A 53 -7.580 -3.472 0.830 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.808 -3.085 -1.143 1.00 0.00 C ATOM 713 CZ PHE A 53 -8.418 -2.689 0.099 1.00 0.00 C ATOM 0 H PHE A 53 -6.803 -6.143 -3.903 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.997 -5.566 -1.719 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.717 -6.788 -2.250 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.952 -7.161 -0.718 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.447 -5.323 0.878 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.648 -4.629 -2.662 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.271 -3.158 1.816 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.474 -2.464 -1.723 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.774 -1.753 0.504 1.00 0.00 H new ATOM 722 N GLY A 54 -4.500 -7.966 -0.815 1.00 0.00 N ATOM 723 CA GLY A 54 -3.807 -9.212 -0.532 1.00 0.00 C ATOM 724 C GLY A 54 -2.589 -9.381 -1.442 1.00 0.00 C ATOM 725 O GLY A 54 -2.443 -8.662 -2.429 1.00 0.00 O ATOM 0 H GLY A 54 -4.637 -7.361 -0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.491 -9.228 0.511 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.489 -10.051 -0.671 1.00 0.00 H new ATOM 729 N LYS A 55 -1.745 -10.334 -1.077 1.00 0.00 N ATOM 730 CA LYS A 55 -0.545 -10.607 -1.849 1.00 0.00 C ATOM 731 C LYS A 55 -0.884 -10.578 -3.340 1.00 0.00 C ATOM 732 O LYS A 55 -2.048 -10.704 -3.719 1.00 0.00 O ATOM 733 CB LYS A 55 0.101 -11.916 -1.391 1.00 0.00 C ATOM 734 CG LYS A 55 -0.784 -13.115 -1.738 1.00 0.00 C ATOM 735 CD LYS A 55 -1.522 -13.628 -0.500 1.00 0.00 C ATOM 736 CE LYS A 55 -1.195 -15.099 -0.236 1.00 0.00 C ATOM 737 NZ LYS A 55 -1.650 -15.497 1.115 1.00 0.00 N ATOM 0 H LYS A 55 -1.868 -10.927 -0.256 1.00 0.00 H new ATOM 0 HA LYS A 55 0.202 -9.832 -1.677 1.00 0.00 H new ATOM 0 HB2 LYS A 55 1.076 -12.030 -1.865 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.271 -11.885 -0.315 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.505 -12.830 -2.504 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.172 -13.913 -2.158 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.244 -13.029 0.367 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.597 -13.510 -0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.676 -15.725 -0.987 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.121 -15.261 -0.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.420 -16.498 1.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.171 -14.911 1.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.678 -15.361 1.189 1.00 0.00 H new ATOM 747 N CYS A 56 0.153 -10.411 -4.148 1.00 0.00 N ATOM 748 CA CYS A 56 -0.021 -10.363 -5.590 1.00 0.00 C ATOM 749 C CYS A 56 -0.232 -11.792 -6.096 1.00 0.00 C ATOM 750 O CYS A 56 0.086 -12.754 -5.399 1.00 0.00 O ATOM 751 CB CYS A 56 1.162 -9.682 -6.280 1.00 0.00 C ATOM 752 SG CYS A 56 0.755 -8.847 -7.856 1.00 0.00 S ATOM 0 H CYS A 56 1.117 -10.307 -3.831 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.895 -9.759 -5.834 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.590 -8.949 -5.597 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.933 -10.429 -6.469 1.00 0.00 H new