USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 273 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 37 LYS NZ :NH3+ 143:sc= -0.302 (180deg=-1.99!) USER MOD Set 1.2: A 38 ASN :FLIP amide:sc= -2.38 F(o=-6.9!,f=-2.7) USER MOD Single : A 1 ASP N :NH3+ -160:sc= -0.0916 (180deg=-0.669) USER MOD Single : A 6 TYR OH : rot 180:sc= -0.688 USER MOD Single : A 9 THR OG1 : rot -15:sc= 0.119 USER MOD Single : A 10 ASN : amide:sc=-0.00165 X(o=-0.0016,f=-0.0016) USER MOD Single : A 13 LYS NZ :NH3+ 160:sc= -0.275 (180deg=-0.981) USER MOD Single : A 16 LYS NZ :NH3+ 156:sc= -0.606 (180deg=-1.99!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 32:sc= 0.156 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00149 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.16 X(o=-0.16,f=-0.016) USER MOD Single : A 40 THR OG1 : rot -87:sc= 0.837 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 10.492 2.272 7.001 1.00 0.00 N ATOM 2 CA ASP A 1 9.169 1.827 6.475 1.00 0.00 C ATOM 3 C ASP A 1 9.336 1.167 5.100 1.00 0.00 C ATOM 4 O ASP A 1 8.465 0.459 4.633 1.00 0.00 O ATOM 5 CB ASP A 1 8.335 3.105 6.360 1.00 0.00 C ATOM 6 CG ASP A 1 8.218 3.765 7.736 1.00 0.00 C ATOM 7 OD1 ASP A 1 7.758 3.104 8.652 1.00 0.00 O ATOM 8 OD2 ASP A 1 8.593 4.921 7.851 1.00 0.00 O ATOM 0 H1 ASP A 1 10.431 2.398 8.032 1.00 0.00 H new ATOM 0 H2 ASP A 1 11.212 1.554 6.782 1.00 0.00 H new ATOM 0 H3 ASP A 1 10.757 3.174 6.557 1.00 0.00 H new ATOM 0 HA ASP A 1 8.696 1.090 7.124 1.00 0.00 H new ATOM 0 HB2 ASP A 1 8.800 3.793 5.654 1.00 0.00 H new ATOM 0 HB3 ASP A 1 7.344 2.871 5.972 1.00 0.00 H new ATOM 15 N ASP A 2 10.449 1.392 4.449 1.00 0.00 N ATOM 16 CA ASP A 2 10.667 0.773 3.102 1.00 0.00 C ATOM 17 C ASP A 2 11.197 -0.656 3.265 1.00 0.00 C ATOM 18 O ASP A 2 11.016 -1.282 4.291 1.00 0.00 O ATOM 19 CB ASP A 2 11.722 1.663 2.405 1.00 0.00 C ATOM 20 CG ASP A 2 11.219 3.108 2.352 1.00 0.00 C ATOM 21 OD1 ASP A 2 11.201 3.746 3.391 1.00 0.00 O ATOM 22 OD2 ASP A 2 10.862 3.550 1.273 1.00 0.00 O ATOM 0 H ASP A 2 11.214 1.975 4.788 1.00 0.00 H new ATOM 0 HA ASP A 2 9.745 0.714 2.523 1.00 0.00 H new ATOM 0 HB2 ASP A 2 12.667 1.616 2.946 1.00 0.00 H new ATOM 0 HB3 ASP A 2 11.913 1.296 1.396 1.00 0.00 H new ATOM 27 N GLY A 3 11.860 -1.171 2.262 1.00 0.00 N ATOM 28 CA GLY A 3 12.412 -2.553 2.362 1.00 0.00 C ATOM 29 C GLY A 3 12.853 -3.057 0.985 1.00 0.00 C ATOM 30 O GLY A 3 13.586 -2.395 0.275 1.00 0.00 O ATOM 0 H GLY A 3 12.042 -0.694 1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 3 13.259 -2.563 3.048 1.00 0.00 H new ATOM 0 HA3 GLY A 3 11.658 -3.223 2.776 1.00 0.00 H new ATOM 34 N LEU A 4 12.429 -4.236 0.615 1.00 0.00 N ATOM 35 CA LEU A 4 12.833 -4.811 -0.703 1.00 0.00 C ATOM 36 C LEU A 4 11.596 -5.346 -1.447 1.00 0.00 C ATOM 37 O LEU A 4 10.494 -5.287 -0.938 1.00 0.00 O ATOM 38 CB LEU A 4 13.789 -5.961 -0.369 1.00 0.00 C ATOM 39 CG LEU A 4 14.847 -5.515 0.655 1.00 0.00 C ATOM 40 CD1 LEU A 4 15.487 -6.748 1.297 1.00 0.00 C ATOM 41 CD2 LEU A 4 15.935 -4.695 -0.048 1.00 0.00 C ATOM 0 H LEU A 4 11.816 -4.830 1.173 1.00 0.00 H new ATOM 0 HA LEU A 4 13.303 -4.067 -1.347 1.00 0.00 H new ATOM 0 HB2 LEU A 4 13.225 -6.804 0.029 1.00 0.00 H new ATOM 0 HB3 LEU A 4 14.280 -6.307 -1.279 1.00 0.00 H new ATOM 0 HG LEU A 4 14.368 -4.905 1.421 1.00 0.00 H new ATOM 0 HD11 LEU A 4 16.237 -6.433 2.023 1.00 0.00 H new ATOM 0 HD12 LEU A 4 14.719 -7.336 1.800 1.00 0.00 H new ATOM 0 HD13 LEU A 4 15.961 -7.355 0.526 1.00 0.00 H new ATOM 0 HD21 LEU A 4 16.682 -4.381 0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 4 16.411 -5.305 -0.816 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.486 -3.815 -0.509 1.00 0.00 H new ATOM 53 N CYS A 5 11.764 -5.883 -2.637 1.00 0.00 N ATOM 54 CA CYS A 5 10.574 -6.431 -3.378 1.00 0.00 C ATOM 55 C CYS A 5 10.973 -7.681 -4.157 1.00 0.00 C ATOM 56 O CYS A 5 12.097 -7.826 -4.596 1.00 0.00 O ATOM 57 CB CYS A 5 10.105 -5.327 -4.338 1.00 0.00 C ATOM 58 SG CYS A 5 8.481 -5.769 -5.014 1.00 0.00 S ATOM 0 H CYS A 5 12.658 -5.965 -3.122 1.00 0.00 H new ATOM 0 HA CYS A 5 9.776 -6.713 -2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.046 -4.374 -3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.826 -5.201 -5.146 1.00 0.00 H new ATOM 63 N TYR A 6 10.048 -8.583 -4.329 1.00 0.00 N ATOM 64 CA TYR A 6 10.348 -9.837 -5.082 1.00 0.00 C ATOM 65 C TYR A 6 9.171 -10.154 -6.005 1.00 0.00 C ATOM 66 O TYR A 6 8.108 -9.569 -5.877 1.00 0.00 O ATOM 67 CB TYR A 6 10.581 -10.925 -4.014 1.00 0.00 C ATOM 68 CG TYR A 6 9.298 -11.327 -3.339 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.512 -12.333 -3.896 1.00 0.00 C ATOM 70 CD2 TYR A 6 8.914 -10.712 -2.149 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.331 -12.727 -3.263 1.00 0.00 C ATOM 72 CE2 TYR A 6 7.729 -11.100 -1.512 1.00 0.00 C ATOM 73 CZ TYR A 6 6.936 -12.108 -2.071 1.00 0.00 C ATOM 74 OH TYR A 6 5.768 -12.496 -1.445 1.00 0.00 O ATOM 0 H TYR A 6 9.093 -8.507 -3.980 1.00 0.00 H new ATOM 0 HA TYR A 6 11.229 -9.759 -5.719 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.037 -11.799 -4.479 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.285 -10.557 -3.268 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.816 -12.808 -4.817 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.530 -9.937 -1.718 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.723 -13.509 -3.693 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.428 -10.622 -0.591 1.00 0.00 H new ATOM 0 HH TYR A 6 5.642 -11.967 -0.630 1.00 0.00 H new ATOM 84 N GLU A 7 9.342 -11.036 -6.954 1.00 0.00 N ATOM 85 CA GLU A 7 8.214 -11.319 -7.885 1.00 0.00 C ATOM 86 C GLU A 7 7.844 -12.800 -7.875 1.00 0.00 C ATOM 87 O GLU A 7 8.662 -13.661 -7.621 1.00 0.00 O ATOM 88 CB GLU A 7 8.746 -10.896 -9.260 1.00 0.00 C ATOM 89 CG GLU A 7 9.669 -11.948 -9.855 1.00 0.00 C ATOM 90 CD GLU A 7 10.478 -11.327 -10.995 1.00 0.00 C ATOM 91 OE1 GLU A 7 11.107 -10.309 -10.761 1.00 0.00 O ATOM 92 OE2 GLU A 7 10.454 -11.879 -12.083 1.00 0.00 O ATOM 0 H GLU A 7 10.198 -11.564 -7.122 1.00 0.00 H new ATOM 0 HA GLU A 7 7.305 -10.787 -7.605 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.909 -10.722 -9.936 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.283 -9.952 -9.168 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.339 -12.336 -9.088 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.086 -12.792 -10.225 1.00 0.00 H new ATOM 99 N GLY A 8 6.606 -13.087 -8.167 1.00 0.00 N ATOM 100 CA GLY A 8 6.155 -14.504 -8.197 1.00 0.00 C ATOM 101 C GLY A 8 4.648 -14.620 -7.927 1.00 0.00 C ATOM 102 O GLY A 8 3.835 -14.092 -8.660 1.00 0.00 O ATOM 0 H GLY A 8 5.886 -12.399 -8.387 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.386 -14.940 -9.169 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.705 -15.078 -7.451 1.00 0.00 H new ATOM 106 N THR A 9 4.271 -15.345 -6.901 1.00 0.00 N ATOM 107 CA THR A 9 2.828 -15.542 -6.604 1.00 0.00 C ATOM 108 C THR A 9 2.609 -15.853 -5.102 1.00 0.00 C ATOM 109 O THR A 9 1.638 -16.489 -4.739 1.00 0.00 O ATOM 110 CB THR A 9 2.494 -16.781 -7.421 1.00 0.00 C ATOM 111 OG1 THR A 9 2.733 -16.518 -8.796 1.00 0.00 O ATOM 112 CG2 THR A 9 1.028 -17.196 -7.223 1.00 0.00 C ATOM 0 H THR A 9 4.910 -15.809 -6.256 1.00 0.00 H new ATOM 0 HA THR A 9 2.222 -14.666 -6.835 1.00 0.00 H new ATOM 0 HB THR A 9 3.129 -17.599 -7.082 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.821 -15.552 -8.934 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.818 -18.084 -7.819 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.851 -17.415 -6.170 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.374 -16.384 -7.540 1.00 0.00 H new ATOM 120 N ASN A 10 3.517 -15.471 -4.229 1.00 0.00 N ATOM 121 CA ASN A 10 3.350 -15.830 -2.773 1.00 0.00 C ATOM 122 C ASN A 10 2.276 -15.008 -2.066 1.00 0.00 C ATOM 123 O ASN A 10 1.845 -15.340 -0.979 1.00 0.00 O ATOM 124 CB ASN A 10 4.716 -15.590 -2.151 1.00 0.00 C ATOM 125 CG ASN A 10 4.750 -16.189 -0.736 1.00 0.00 C ATOM 126 OD1 ASN A 10 4.857 -17.390 -0.585 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.643 -15.412 0.318 1.00 0.00 N ATOM 0 H ASN A 10 4.355 -14.934 -4.453 1.00 0.00 H new ATOM 0 HA ASN A 10 3.013 -16.861 -2.671 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.492 -16.043 -2.768 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.925 -14.521 -2.110 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.650 -15.818 1.254 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.553 -14.403 0.201 1.00 0.00 H new ATOM 134 N CYS A 11 1.818 -13.976 -2.677 1.00 0.00 N ATOM 135 CA CYS A 11 0.734 -13.154 -2.057 1.00 0.00 C ATOM 136 C CYS A 11 -0.446 -13.097 -2.982 1.00 0.00 C ATOM 137 O CYS A 11 -1.243 -12.179 -2.946 1.00 0.00 O ATOM 138 CB CYS A 11 1.325 -11.763 -1.819 1.00 0.00 C ATOM 139 SG CYS A 11 2.369 -11.774 -0.335 1.00 0.00 S ATOM 0 H CYS A 11 2.140 -13.650 -3.588 1.00 0.00 H new ATOM 0 HA CYS A 11 0.385 -13.581 -1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.913 -11.456 -2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.523 -11.034 -1.704 1.00 0.00 H new ATOM 144 N GLY A 12 -0.567 -14.077 -3.814 1.00 0.00 N ATOM 145 CA GLY A 12 -1.706 -14.076 -4.745 1.00 0.00 C ATOM 146 C GLY A 12 -1.473 -13.013 -5.816 1.00 0.00 C ATOM 147 O GLY A 12 -2.383 -12.596 -6.506 1.00 0.00 O ATOM 0 H GLY A 12 0.068 -14.872 -3.889 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.816 -15.057 -5.206 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.632 -13.872 -4.207 1.00 0.00 H new ATOM 151 N LYS A 13 -0.256 -12.556 -5.941 1.00 0.00 N ATOM 152 CA LYS A 13 0.062 -11.504 -6.937 1.00 0.00 C ATOM 153 C LYS A 13 0.404 -12.121 -8.281 1.00 0.00 C ATOM 154 O LYS A 13 1.428 -11.865 -8.874 1.00 0.00 O ATOM 155 CB LYS A 13 1.236 -10.770 -6.333 1.00 0.00 C ATOM 156 CG LYS A 13 2.523 -11.584 -6.487 1.00 0.00 C ATOM 157 CD LYS A 13 3.573 -11.070 -5.517 1.00 0.00 C ATOM 158 CE LYS A 13 4.967 -11.331 -6.084 1.00 0.00 C ATOM 159 NZ LYS A 13 5.414 -12.587 -5.420 1.00 0.00 N ATOM 0 H LYS A 13 0.538 -12.874 -5.386 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.775 -10.835 -7.135 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.353 -9.801 -6.818 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.046 -10.577 -5.277 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.323 -12.638 -6.296 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.892 -11.510 -7.510 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.433 -10.003 -5.346 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.464 -11.564 -4.552 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.939 -11.444 -7.168 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.644 -10.505 -5.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.180 -13.019 -5.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.759 -12.370 -4.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.615 -13.250 -5.358 1.00 0.00 H new ATOM 173 N VAL A 14 -0.483 -12.917 -8.761 1.00 0.00 N ATOM 174 CA VAL A 14 -0.275 -13.560 -10.091 1.00 0.00 C ATOM 175 C VAL A 14 -0.301 -12.466 -11.166 1.00 0.00 C ATOM 176 O VAL A 14 -1.340 -11.912 -11.468 1.00 0.00 O ATOM 177 CB VAL A 14 -1.455 -14.535 -10.248 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.577 -15.006 -11.707 1.00 0.00 C ATOM 179 CG2 VAL A 14 -1.250 -15.756 -9.339 1.00 0.00 C ATOM 0 H VAL A 14 -1.357 -13.161 -8.295 1.00 0.00 H new ATOM 0 HA VAL A 14 0.676 -14.086 -10.182 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.370 -14.014 -9.964 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.417 -15.695 -11.798 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.742 -14.145 -12.355 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.659 -15.513 -12.004 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.089 -16.442 -9.456 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.326 -16.264 -9.615 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.189 -15.430 -8.301 1.00 0.00 H new ATOM 189 N GLY A 15 0.829 -12.144 -11.750 1.00 0.00 N ATOM 190 CA GLY A 15 0.835 -11.078 -12.803 1.00 0.00 C ATOM 191 C GLY A 15 1.393 -9.765 -12.230 1.00 0.00 C ATOM 192 O GLY A 15 1.858 -8.917 -12.967 1.00 0.00 O ATOM 0 H GLY A 15 1.735 -12.566 -11.547 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.440 -11.399 -13.651 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.177 -10.919 -13.175 1.00 0.00 H new ATOM 196 N LYS A 16 1.371 -9.584 -10.927 1.00 0.00 N ATOM 197 CA LYS A 16 1.926 -8.321 -10.347 1.00 0.00 C ATOM 198 C LYS A 16 3.125 -8.664 -9.431 1.00 0.00 C ATOM 199 O LYS A 16 3.861 -9.586 -9.727 1.00 0.00 O ATOM 200 CB LYS A 16 0.781 -7.667 -9.582 1.00 0.00 C ATOM 201 CG LYS A 16 -0.447 -7.493 -10.491 1.00 0.00 C ATOM 202 CD LYS A 16 -1.528 -6.697 -9.749 1.00 0.00 C ATOM 203 CE LYS A 16 -2.571 -7.659 -9.170 1.00 0.00 C ATOM 204 NZ LYS A 16 -1.870 -8.373 -8.065 1.00 0.00 N ATOM 0 H LYS A 16 0.997 -10.249 -10.250 1.00 0.00 H new ATOM 0 HA LYS A 16 2.300 -7.635 -11.108 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.518 -8.278 -8.719 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.099 -6.696 -9.201 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.164 -6.974 -11.407 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.836 -8.468 -10.784 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.077 -6.110 -8.949 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.007 -5.993 -10.430 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.443 -7.119 -8.800 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.927 -8.357 -9.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.569 -8.724 -7.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.334 -9.175 -8.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.217 -7.719 -7.589 1.00 0.00 H new ATOM 218 N TYR A 17 3.363 -7.952 -8.336 1.00 0.00 N ATOM 219 CA TYR A 17 4.546 -8.308 -7.482 1.00 0.00 C ATOM 220 C TYR A 17 4.236 -8.039 -5.992 1.00 0.00 C ATOM 221 O TYR A 17 3.167 -7.550 -5.669 1.00 0.00 O ATOM 222 CB TYR A 17 5.686 -7.426 -7.975 1.00 0.00 C ATOM 223 CG TYR A 17 5.733 -7.432 -9.486 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.956 -6.550 -10.247 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.562 -8.348 -10.116 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.024 -6.598 -11.647 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.637 -8.399 -11.502 1.00 0.00 C ATOM 228 CZ TYR A 17 5.868 -7.524 -12.275 1.00 0.00 C ATOM 229 OH TYR A 17 5.935 -7.575 -13.652 1.00 0.00 O ATOM 0 H TYR A 17 2.803 -7.164 -8.011 1.00 0.00 H new ATOM 0 HA TYR A 17 4.802 -9.365 -7.559 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.551 -6.407 -7.612 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.633 -7.785 -7.573 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.308 -5.837 -9.759 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.155 -9.028 -9.523 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.427 -5.922 -12.241 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.289 -9.114 -11.982 1.00 0.00 H new ATOM 0 HH TYR A 17 6.569 -8.272 -13.923 1.00 0.00 H new ATOM 239 N CYS A 18 5.138 -8.360 -5.065 1.00 0.00 N ATOM 240 CA CYS A 18 4.824 -8.126 -3.621 1.00 0.00 C ATOM 241 C CYS A 18 6.034 -7.542 -2.890 1.00 0.00 C ATOM 242 O CYS A 18 7.151 -7.622 -3.356 1.00 0.00 O ATOM 243 CB CYS A 18 4.495 -9.520 -3.061 1.00 0.00 C ATOM 244 SG CYS A 18 2.908 -10.080 -3.710 1.00 0.00 S ATOM 0 H CYS A 18 6.055 -8.765 -5.254 1.00 0.00 H new ATOM 0 HA CYS A 18 4.005 -7.418 -3.493 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.279 -10.226 -3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.461 -9.486 -1.972 1.00 0.00 H new ATOM 249 N CYS A 19 5.813 -6.958 -1.744 1.00 0.00 N ATOM 250 CA CYS A 19 6.934 -6.372 -0.970 1.00 0.00 C ATOM 251 C CYS A 19 6.856 -6.783 0.512 1.00 0.00 C ATOM 252 O CYS A 19 5.855 -6.560 1.182 1.00 0.00 O ATOM 253 CB CYS A 19 6.782 -4.856 -1.136 1.00 0.00 C ATOM 254 SG CYS A 19 5.042 -4.401 -0.987 1.00 0.00 S ATOM 0 H CYS A 19 4.895 -6.863 -1.311 1.00 0.00 H new ATOM 0 HA CYS A 19 7.903 -6.722 -1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.370 -4.337 -0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.167 -4.546 -2.107 1.00 0.00 H new ATOM 259 N SER A 20 7.915 -7.388 1.017 1.00 0.00 N ATOM 260 CA SER A 20 7.961 -7.817 2.452 1.00 0.00 C ATOM 261 C SER A 20 9.410 -8.177 2.806 1.00 0.00 C ATOM 262 O SER A 20 10.017 -8.978 2.123 1.00 0.00 O ATOM 263 CB SER A 20 7.053 -9.052 2.552 1.00 0.00 C ATOM 264 OG SER A 20 7.409 -9.978 1.535 1.00 0.00 O ATOM 0 H SER A 20 8.758 -7.603 0.484 1.00 0.00 H new ATOM 0 HA SER A 20 7.627 -7.038 3.137 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.155 -9.515 3.534 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.008 -8.760 2.445 1.00 0.00 H new ATOM 0 HG SER A 20 8.369 -9.907 1.349 1.00 0.00 H new ATOM 270 N PRO A 21 9.934 -7.583 3.847 1.00 0.00 N ATOM 271 CA PRO A 21 11.330 -7.880 4.240 1.00 0.00 C ATOM 272 C PRO A 21 11.422 -9.207 4.998 1.00 0.00 C ATOM 273 O PRO A 21 12.487 -9.626 5.409 1.00 0.00 O ATOM 274 CB PRO A 21 11.718 -6.696 5.122 1.00 0.00 C ATOM 275 CG PRO A 21 10.414 -6.157 5.666 1.00 0.00 C ATOM 276 CD PRO A 21 9.301 -6.604 4.739 1.00 0.00 C ATOM 0 HA PRO A 21 11.996 -7.996 3.385 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.381 -7.008 5.929 1.00 0.00 H new ATOM 0 HB3 PRO A 21 12.249 -5.936 4.549 1.00 0.00 H new ATOM 0 HG2 PRO A 21 10.240 -6.527 6.676 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.446 -5.069 5.726 1.00 0.00 H new ATOM 0 HD2 PRO A 21 8.476 -7.050 5.295 1.00 0.00 H new ATOM 0 HD3 PRO A 21 8.890 -5.764 4.179 1.00 0.00 H new ATOM 284 N ILE A 22 10.318 -9.873 5.176 1.00 0.00 N ATOM 285 CA ILE A 22 10.342 -11.188 5.900 1.00 0.00 C ATOM 286 C ILE A 22 9.053 -11.978 5.661 1.00 0.00 C ATOM 287 O ILE A 22 8.772 -12.964 6.311 1.00 0.00 O ATOM 288 CB ILE A 22 10.505 -10.794 7.372 1.00 0.00 C ATOM 289 CG1 ILE A 22 10.784 -12.030 8.255 1.00 0.00 C ATOM 290 CG2 ILE A 22 9.223 -10.109 7.837 1.00 0.00 C ATOM 291 CD1 ILE A 22 10.777 -11.623 9.736 1.00 0.00 C ATOM 0 H ILE A 22 9.398 -9.571 4.855 1.00 0.00 H new ATOM 0 HA ILE A 22 11.142 -11.844 5.557 1.00 0.00 H new ATOM 0 HB ILE A 22 11.355 -10.118 7.465 1.00 0.00 H new ATOM 0 HG12 ILE A 22 10.029 -12.795 8.075 1.00 0.00 H new ATOM 0 HG13 ILE A 22 11.748 -12.466 7.993 1.00 0.00 H new ATOM 0 HG21 ILE A 22 9.323 -9.822 8.884 1.00 0.00 H new ATOM 0 HG22 ILE A 22 9.046 -9.220 7.232 1.00 0.00 H new ATOM 0 HG23 ILE A 22 8.383 -10.795 7.727 1.00 0.00 H new ATOM 0 HD11 ILE A 22 10.974 -12.498 10.355 1.00 0.00 H new ATOM 0 HD12 ILE A 22 11.549 -10.873 9.911 1.00 0.00 H new ATOM 0 HD13 ILE A 22 9.803 -11.208 9.995 1.00 0.00 H new ATOM 303 N GLY A 23 8.291 -11.541 4.721 1.00 0.00 N ATOM 304 CA GLY A 23 7.007 -12.236 4.385 1.00 0.00 C ATOM 305 C GLY A 23 5.955 -11.922 5.442 1.00 0.00 C ATOM 306 O GLY A 23 4.921 -12.557 5.511 1.00 0.00 O ATOM 0 H GLY A 23 8.493 -10.719 4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.656 -11.916 3.404 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.170 -13.312 4.330 1.00 0.00 H new ATOM 310 N LYS A 24 6.214 -10.952 6.269 1.00 0.00 N ATOM 311 CA LYS A 24 5.227 -10.600 7.328 1.00 0.00 C ATOM 312 C LYS A 24 4.183 -9.608 6.803 1.00 0.00 C ATOM 313 O LYS A 24 3.019 -9.682 7.144 1.00 0.00 O ATOM 314 CB LYS A 24 6.027 -9.988 8.477 1.00 0.00 C ATOM 315 CG LYS A 24 6.549 -8.602 8.084 1.00 0.00 C ATOM 316 CD LYS A 24 7.480 -8.078 9.179 1.00 0.00 C ATOM 317 CE LYS A 24 6.688 -7.196 10.150 1.00 0.00 C ATOM 318 NZ LYS A 24 6.840 -7.850 11.479 1.00 0.00 N ATOM 0 H LYS A 24 7.064 -10.388 6.260 1.00 0.00 H new ATOM 0 HA LYS A 24 4.678 -11.483 7.656 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.399 -9.909 9.365 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.862 -10.639 8.734 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.082 -8.658 7.135 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.715 -7.915 7.941 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.932 -8.912 9.716 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.295 -7.506 8.735 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.077 -6.178 10.165 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.639 -7.132 9.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.324 -7.302 12.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.455 -8.815 11.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.848 -7.890 11.733 1.00 0.00 H new ATOM 332 N TYR A 25 4.591 -8.674 5.985 1.00 0.00 N ATOM 333 CA TYR A 25 3.622 -7.672 5.452 1.00 0.00 C ATOM 334 C TYR A 25 2.895 -8.198 4.209 1.00 0.00 C ATOM 335 O TYR A 25 1.717 -7.957 4.034 1.00 0.00 O ATOM 336 CB TYR A 25 4.454 -6.438 5.097 1.00 0.00 C ATOM 337 CG TYR A 25 4.795 -5.660 6.349 1.00 0.00 C ATOM 338 CD1 TYR A 25 3.834 -4.831 6.943 1.00 0.00 C ATOM 339 CD2 TYR A 25 6.071 -5.766 6.910 1.00 0.00 C ATOM 340 CE1 TYR A 25 4.151 -4.108 8.102 1.00 0.00 C ATOM 341 CE2 TYR A 25 6.390 -5.041 8.071 1.00 0.00 C ATOM 342 CZ TYR A 25 5.428 -4.214 8.664 1.00 0.00 C ATOM 343 OH TYR A 25 5.740 -3.503 9.805 1.00 0.00 O ATOM 0 H TYR A 25 5.552 -8.562 5.663 1.00 0.00 H new ATOM 0 HA TYR A 25 2.850 -7.449 6.188 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.369 -6.741 4.588 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.900 -5.803 4.405 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.849 -4.749 6.508 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.811 -6.405 6.451 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.410 -3.470 8.560 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.376 -5.122 8.505 1.00 0.00 H new ATOM 0 HH TYR A 25 6.666 -3.690 10.064 1.00 0.00 H new ATOM 353 N CYS A 26 3.587 -8.893 3.338 1.00 0.00 N ATOM 354 CA CYS A 26 2.931 -9.407 2.086 1.00 0.00 C ATOM 355 C CYS A 26 2.011 -8.329 1.497 1.00 0.00 C ATOM 356 O CYS A 26 0.803 -8.468 1.490 1.00 0.00 O ATOM 357 CB CYS A 26 2.108 -10.641 2.516 1.00 0.00 C ATOM 358 SG CYS A 26 1.083 -11.204 1.127 1.00 0.00 S ATOM 0 H CYS A 26 4.575 -9.128 3.436 1.00 0.00 H new ATOM 0 HA CYS A 26 3.663 -9.665 1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.775 -11.441 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.477 -10.391 3.369 1.00 0.00 H new ATOM 363 N VAL A 27 2.575 -7.255 0.992 1.00 0.00 N ATOM 364 CA VAL A 27 1.727 -6.177 0.396 1.00 0.00 C ATOM 365 C VAL A 27 2.032 -6.109 -1.095 1.00 0.00 C ATOM 366 O VAL A 27 3.142 -5.844 -1.491 1.00 0.00 O ATOM 367 CB VAL A 27 2.162 -4.890 1.089 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.332 -3.728 0.545 1.00 0.00 C ATOM 369 CG2 VAL A 27 1.934 -5.021 2.595 1.00 0.00 C ATOM 0 H VAL A 27 3.580 -7.081 0.968 1.00 0.00 H new ATOM 0 HA VAL A 27 0.658 -6.347 0.524 1.00 0.00 H new ATOM 0 HB VAL A 27 3.220 -4.707 0.900 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.636 -2.803 1.035 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.491 -3.639 -0.530 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.276 -3.912 0.741 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.245 -4.102 3.091 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.876 -5.198 2.789 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.518 -5.857 2.980 1.00 0.00 H new ATOM 379 N CYS A 28 1.073 -6.401 -1.928 1.00 0.00 N ATOM 380 CA CYS A 28 1.365 -6.424 -3.389 1.00 0.00 C ATOM 381 C CYS A 28 0.596 -5.372 -4.178 1.00 0.00 C ATOM 382 O CYS A 28 -0.400 -4.831 -3.742 1.00 0.00 O ATOM 383 CB CYS A 28 0.926 -7.824 -3.815 1.00 0.00 C ATOM 384 SG CYS A 28 1.562 -9.037 -2.638 1.00 0.00 S ATOM 0 H CYS A 28 0.112 -6.622 -1.666 1.00 0.00 H new ATOM 0 HA CYS A 28 2.414 -6.201 -3.584 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.162 -7.879 -3.858 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.296 -8.044 -4.816 1.00 0.00 H new ATOM 389 N TYR A 29 1.081 -5.096 -5.362 1.00 0.00 N ATOM 390 CA TYR A 29 0.438 -4.099 -6.245 1.00 0.00 C ATOM 391 C TYR A 29 0.680 -4.493 -7.694 1.00 0.00 C ATOM 392 O TYR A 29 1.390 -5.435 -7.963 1.00 0.00 O ATOM 393 CB TYR A 29 1.170 -2.810 -6.007 1.00 0.00 C ATOM 394 CG TYR A 29 1.001 -2.337 -4.608 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.805 -2.863 -3.611 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.080 -1.336 -4.326 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.690 -2.391 -2.308 1.00 0.00 C ATOM 398 CE2 TYR A 29 -0.048 -0.857 -3.025 1.00 0.00 C ATOM 399 CZ TYR A 29 0.760 -1.384 -2.007 1.00 0.00 C ATOM 400 OH TYR A 29 0.643 -0.911 -0.716 1.00 0.00 O ATOM 0 H TYR A 29 1.914 -5.534 -5.754 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.632 -4.025 -6.050 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.230 -2.948 -6.220 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.803 -2.049 -6.696 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.520 -3.638 -3.845 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.536 -0.930 -5.115 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.316 -2.799 -1.528 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.767 -0.083 -2.801 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.047 -0.215 -0.684 1.00 0.00 H new ATOM 410 N ASP A 30 0.131 -3.773 -8.632 1.00 0.00 N ATOM 411 CA ASP A 30 0.374 -4.122 -10.055 1.00 0.00 C ATOM 412 C ASP A 30 1.716 -3.574 -10.556 1.00 0.00 C ATOM 413 O ASP A 30 2.449 -4.256 -11.245 1.00 0.00 O ATOM 414 CB ASP A 30 -0.801 -3.537 -10.826 1.00 0.00 C ATOM 415 CG ASP A 30 -0.615 -2.029 -11.031 1.00 0.00 C ATOM 416 OD1 ASP A 30 -0.020 -1.656 -12.028 1.00 0.00 O ATOM 417 OD2 ASP A 30 -1.071 -1.276 -10.186 1.00 0.00 O ATOM 0 H ASP A 30 -0.471 -2.964 -8.475 1.00 0.00 H new ATOM 0 HA ASP A 30 0.441 -5.201 -10.193 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.891 -4.032 -11.793 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.728 -3.724 -10.284 1.00 0.00 H new ATOM 422 N SER A 31 2.051 -2.360 -10.212 1.00 0.00 N ATOM 423 CA SER A 31 3.363 -1.802 -10.677 1.00 0.00 C ATOM 424 C SER A 31 4.467 -2.318 -9.754 1.00 0.00 C ATOM 425 O SER A 31 4.455 -2.007 -8.585 1.00 0.00 O ATOM 426 CB SER A 31 3.225 -0.290 -10.588 1.00 0.00 C ATOM 427 OG SER A 31 1.932 0.091 -11.039 1.00 0.00 O ATOM 0 H SER A 31 1.486 -1.735 -9.638 1.00 0.00 H new ATOM 0 HA SER A 31 3.618 -2.100 -11.694 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.376 0.041 -9.560 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.991 0.193 -11.194 1.00 0.00 H new ATOM 0 HG SER A 31 1.839 1.065 -10.981 1.00 0.00 H new ATOM 433 N LYS A 32 5.422 -3.103 -10.225 1.00 0.00 N ATOM 434 CA LYS A 32 6.478 -3.579 -9.273 1.00 0.00 C ATOM 435 C LYS A 32 7.006 -2.328 -8.551 1.00 0.00 C ATOM 436 O LYS A 32 7.302 -2.340 -7.370 1.00 0.00 O ATOM 437 CB LYS A 32 7.558 -4.299 -10.128 1.00 0.00 C ATOM 438 CG LYS A 32 8.492 -3.302 -10.832 1.00 0.00 C ATOM 439 CD LYS A 32 9.774 -4.039 -11.264 1.00 0.00 C ATOM 440 CE LYS A 32 9.439 -4.994 -12.426 1.00 0.00 C ATOM 441 NZ LYS A 32 10.544 -5.993 -12.428 1.00 0.00 N ATOM 0 H LYS A 32 5.511 -3.421 -11.190 1.00 0.00 H new ATOM 0 HA LYS A 32 6.126 -4.283 -8.519 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.146 -4.958 -9.490 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.071 -4.928 -10.873 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.995 -2.869 -11.700 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.738 -2.478 -10.162 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.534 -3.322 -11.574 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.187 -4.598 -10.425 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.472 -5.474 -12.277 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.387 -4.460 -13.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.389 -6.681 -13.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.451 -5.507 -12.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.564 -6.490 -11.515 1.00 0.00 H new ATOM 455 N ALA A 33 7.057 -1.223 -9.254 1.00 0.00 N ATOM 456 CA ALA A 33 7.472 0.042 -8.628 1.00 0.00 C ATOM 457 C ALA A 33 6.530 0.352 -7.473 1.00 0.00 C ATOM 458 O ALA A 33 6.970 0.685 -6.408 1.00 0.00 O ATOM 459 CB ALA A 33 7.326 1.098 -9.722 1.00 0.00 C ATOM 0 H ALA A 33 6.824 -1.157 -10.245 1.00 0.00 H new ATOM 0 HA ALA A 33 8.489 0.006 -8.237 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.618 2.072 -9.329 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.967 0.840 -10.565 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.288 1.137 -10.054 1.00 0.00 H new ATOM 465 N ILE A 34 5.226 0.232 -7.658 1.00 0.00 N ATOM 466 CA ILE A 34 4.317 0.515 -6.533 1.00 0.00 C ATOM 467 C ILE A 34 4.668 -0.386 -5.364 1.00 0.00 C ATOM 468 O ILE A 34 4.458 -0.066 -4.216 1.00 0.00 O ATOM 469 CB ILE A 34 2.951 0.255 -7.092 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.535 1.459 -7.934 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.950 0.067 -5.955 1.00 0.00 C ATOM 472 CD1 ILE A 34 1.029 1.424 -8.120 1.00 0.00 C ATOM 0 H ILE A 34 4.777 -0.046 -8.531 1.00 0.00 H new ATOM 0 HA ILE A 34 4.384 1.532 -6.145 1.00 0.00 H new ATOM 0 HB ILE A 34 2.969 -0.648 -7.702 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.834 2.385 -7.443 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.036 1.435 -8.902 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.960 -0.121 -6.370 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.253 -0.780 -5.340 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.921 0.968 -5.343 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.717 2.279 -8.720 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.746 0.502 -8.627 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.541 1.467 -7.146 1.00 0.00 H new ATOM 484 N CYS A 35 5.241 -1.495 -5.667 1.00 0.00 N ATOM 485 CA CYS A 35 5.668 -2.423 -4.576 1.00 0.00 C ATOM 486 C CYS A 35 6.677 -1.657 -3.732 1.00 0.00 C ATOM 487 O CYS A 35 6.406 -1.297 -2.618 1.00 0.00 O ATOM 488 CB CYS A 35 6.336 -3.635 -5.242 1.00 0.00 C ATOM 489 SG CYS A 35 7.154 -4.646 -3.977 1.00 0.00 S ATOM 0 H CYS A 35 5.439 -1.813 -6.616 1.00 0.00 H new ATOM 0 HA CYS A 35 4.840 -2.765 -3.955 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.591 -4.229 -5.772 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.063 -3.302 -5.983 1.00 0.00 H new ATOM 494 N ASN A 36 7.826 -1.361 -4.270 1.00 0.00 N ATOM 495 CA ASN A 36 8.819 -0.565 -3.472 1.00 0.00 C ATOM 496 C ASN A 36 8.189 0.756 -2.964 1.00 0.00 C ATOM 497 O ASN A 36 8.243 1.080 -1.794 1.00 0.00 O ATOM 498 CB ASN A 36 9.962 -0.266 -4.457 1.00 0.00 C ATOM 499 CG ASN A 36 10.688 -1.568 -4.803 1.00 0.00 C ATOM 500 OD1 ASN A 36 11.563 -2.001 -4.079 1.00 0.00 O ATOM 501 ND2 ASN A 36 10.361 -2.215 -5.888 1.00 0.00 N ATOM 0 H ASN A 36 8.124 -1.626 -5.209 1.00 0.00 H new ATOM 0 HA ASN A 36 9.159 -1.106 -2.589 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.566 0.194 -5.362 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.660 0.446 -4.016 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.840 -3.083 -6.128 1.00 0.00 H new ATOM 0 HD22 ASN A 36 9.627 -1.852 -6.496 1.00 0.00 H new ATOM 508 N LYS A 37 7.638 1.524 -3.862 1.00 0.00 N ATOM 509 CA LYS A 37 7.031 2.854 -3.529 1.00 0.00 C ATOM 510 C LYS A 37 5.831 2.804 -2.563 1.00 0.00 C ATOM 511 O LYS A 37 5.946 3.122 -1.397 1.00 0.00 O ATOM 512 CB LYS A 37 6.578 3.396 -4.885 1.00 0.00 C ATOM 513 CG LYS A 37 6.270 4.899 -4.787 1.00 0.00 C ATOM 514 CD LYS A 37 4.915 5.117 -4.102 1.00 0.00 C ATOM 515 CE LYS A 37 4.165 6.276 -4.777 1.00 0.00 C ATOM 516 NZ LYS A 37 4.012 5.873 -6.207 1.00 0.00 N ATOM 0 H LYS A 37 7.579 1.279 -4.850 1.00 0.00 H new ATOM 0 HA LYS A 37 7.761 3.470 -3.004 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.355 3.226 -5.630 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.692 2.858 -5.221 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.056 5.403 -4.224 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.258 5.341 -5.783 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.319 4.206 -4.158 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.064 5.336 -3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.194 6.440 -4.310 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.723 7.208 -4.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.087 6.192 -6.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.768 6.308 -6.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.074 4.838 -6.284 1.00 0.00 H new ATOM 530 N ASN A 38 4.665 2.467 -3.066 1.00 0.00 N ATOM 531 CA ASN A 38 3.439 2.457 -2.250 1.00 0.00 C ATOM 532 C ASN A 38 3.514 1.496 -1.091 1.00 0.00 C ATOM 533 O ASN A 38 2.876 1.687 -0.073 1.00 0.00 O ATOM 534 CB ASN A 38 2.391 2.037 -3.240 1.00 0.00 C ATOM 535 CG ASN A 38 2.000 3.232 -4.101 1.00 0.00 C ATOM 536 OD1 ASN A 38 2.508 3.336 -5.290 1.00 0.00 O flip ATOM 537 ND2 ASN A 38 1.265 4.098 -3.670 1.00 0.00 N flip ATOM 0 H ASN A 38 4.524 2.193 -4.038 1.00 0.00 H new ATOM 0 HA ASN A 38 3.244 3.421 -1.779 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.771 1.231 -3.868 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.516 1.649 -2.718 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.868 4.011 -2.734 1.00 0.00 H new ATOM 0 HD22 ASN A 38 1.045 4.912 -4.244 1.00 0.00 H new ATOM 544 N CYS A 39 4.265 0.459 -1.235 1.00 0.00 N ATOM 545 CA CYS A 39 4.349 -0.532 -0.109 1.00 0.00 C ATOM 546 C CYS A 39 4.644 0.163 1.226 1.00 0.00 C ATOM 547 O CYS A 39 4.305 -0.338 2.281 1.00 0.00 O ATOM 548 CB CYS A 39 5.490 -1.474 -0.447 1.00 0.00 C ATOM 549 SG CYS A 39 4.975 -2.556 -1.800 1.00 0.00 S ATOM 0 H CYS A 39 4.822 0.241 -2.061 1.00 0.00 H new ATOM 0 HA CYS A 39 3.400 -1.058 -0.000 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.375 -0.906 -0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.761 -2.066 0.427 1.00 0.00 H new ATOM 554 N THR A 40 5.273 1.307 1.193 1.00 0.00 N ATOM 555 CA THR A 40 5.586 2.023 2.468 1.00 0.00 C ATOM 556 C THR A 40 4.324 2.690 3.019 1.00 0.00 C ATOM 557 O THR A 40 3.878 2.285 4.080 1.00 0.00 O ATOM 558 CB THR A 40 6.647 3.072 2.107 1.00 0.00 C ATOM 559 OG1 THR A 40 6.259 3.742 0.917 1.00 0.00 O ATOM 560 CG2 THR A 40 8.014 2.393 1.893 1.00 0.00 C ATOM 561 OXT THR A 40 3.825 3.597 2.372 1.00 0.00 O ATOM 0 H THR A 40 5.584 1.777 0.343 1.00 0.00 H new ATOM 0 HA THR A 40 5.950 1.344 3.239 1.00 0.00 H new ATOM 0 HB THR A 40 6.732 3.789 2.923 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.583 3.242 0.139 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.759 3.147 1.637 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.314 1.882 2.808 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.938 1.669 1.082 1.00 0.00 H new TER 569 THR A 40