USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 1 VAL N :NH3+ -109:sc= -0.0907 (180deg=-0.255) USER MOD Single : A 5 TYR OH : rot -48:sc= 1.26 USER MOD Single : A 8 GLN : amide:sc= 0.782 K(o=0.78,f=-1.2) USER MOD Single : A 11 ASN : amide:sc= 0.595 K(o=0.59,f=-4.8!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HE2:sc= 0.0917 F(o=-1.3,f=0.092) USER MOD Single : A 20 SER OG : rot 79:sc= 1.19 USER MOD Single : A 21 SER OG : rot 180:sc= 0.081 USER MOD Single : A 25 THR OG1 : rot 31:sc= 1.28 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0247) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00246 USER MOD Single : A 34 SER OG : rot -23:sc= 0.557 USER MOD Single : A 36 HIS : no HD1:sc= -0.742 X(o=-0.74,f=-0.35) USER MOD Single : A 40 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00927) USER MOD Single : A 43 HIS : no HD1:sc= -0.688 K(o=-0.69,f=-1.7) USER MOD Single : A 50 ASN : amide:sc= 0.998 K(o=1,f=-5!) USER MOD Single : A 55 ASN : amide:sc= -0.145 K(o=-0.15,f=-0.76) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HE2:sc= -0.556 X(o=-0.56,f=-0.81) USER MOD Single : A 67 SER OG : rot 52:sc= 1.42 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.682 12.078 5.493 1.00 0.00 N ATOM 2 CA VAL A 1 6.517 10.630 5.207 1.00 0.00 C ATOM 3 C VAL A 1 5.880 9.927 6.380 1.00 0.00 C ATOM 4 O VAL A 1 5.708 10.507 7.454 1.00 0.00 O ATOM 5 CB VAL A 1 7.836 9.961 4.805 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.341 10.542 3.466 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.919 10.065 5.903 1.00 0.00 C ATOM 0 H1 VAL A 1 6.012 12.625 4.915 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.496 12.256 6.501 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.654 12.369 5.264 1.00 0.00 H new ATOM 0 HA VAL A 1 5.851 10.542 4.349 1.00 0.00 H new ATOM 0 HB VAL A 1 7.634 8.897 4.677 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.279 10.059 3.190 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.598 10.363 2.688 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.503 11.615 3.573 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.831 9.574 5.563 1.00 0.00 H new ATOM 0 HG22 VAL A 1 9.128 11.115 6.110 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.563 9.580 6.812 1.00 0.00 H new ATOM 19 N ARG A 2 5.510 8.640 6.213 1.00 0.00 N ATOM 20 CA ARG A 2 4.917 7.842 7.248 1.00 0.00 C ATOM 21 C ARG A 2 5.429 6.478 6.903 1.00 0.00 C ATOM 22 O ARG A 2 6.154 6.346 5.911 1.00 0.00 O ATOM 23 CB ARG A 2 3.355 7.902 7.303 1.00 0.00 C ATOM 24 CG ARG A 2 2.522 7.108 6.261 1.00 0.00 C ATOM 25 CD ARG A 2 2.684 7.506 4.781 1.00 0.00 C ATOM 26 NE ARG A 2 2.117 6.421 3.893 1.00 0.00 N ATOM 27 CZ ARG A 2 2.785 5.241 3.684 1.00 0.00 C ATOM 28 NH1 ARG A 2 4.007 5.004 4.242 1.00 0.00 N ATOM 29 NH2 ARG A 2 2.251 4.281 2.876 1.00 0.00 N ATOM 0 H ARG A 2 5.627 8.140 5.332 1.00 0.00 H new ATOM 0 HA ARG A 2 5.182 8.187 8.247 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.050 7.562 8.293 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.065 8.950 7.223 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.777 6.053 6.357 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.469 7.206 6.524 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.172 8.449 4.590 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.738 7.663 4.551 1.00 0.00 H new ATOM 0 HE ARG A 2 1.216 6.570 3.438 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.445 5.713 4.830 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.483 4.118 4.071 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.351 4.438 2.423 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.752 3.406 2.724 1.00 0.00 H new ATOM 43 N ASP A 3 5.041 5.438 7.675 1.00 0.00 N ATOM 44 CA ASP A 3 5.302 4.060 7.358 1.00 0.00 C ATOM 45 C ASP A 3 3.917 3.519 7.508 1.00 0.00 C ATOM 46 O ASP A 3 3.234 3.908 8.459 1.00 0.00 O ATOM 47 CB ASP A 3 6.266 3.342 8.333 1.00 0.00 C ATOM 48 CG ASP A 3 7.611 4.071 8.364 1.00 0.00 C ATOM 49 OD1 ASP A 3 8.226 4.242 7.279 1.00 0.00 O ATOM 50 OD2 ASP A 3 8.036 4.481 9.477 1.00 0.00 O ATOM 0 H ASP A 3 4.529 5.561 8.548 1.00 0.00 H new ATOM 0 HA ASP A 3 5.794 3.926 6.395 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.833 3.316 9.333 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.410 2.308 8.021 1.00 0.00 H new ATOM 55 N GLY A 4 3.424 2.723 6.528 1.00 0.00 N ATOM 56 CA GLY A 4 2.039 2.326 6.545 1.00 0.00 C ATOM 57 C GLY A 4 1.849 1.139 5.666 1.00 0.00 C ATOM 58 O GLY A 4 2.760 0.751 4.933 1.00 0.00 O ATOM 0 H GLY A 4 3.968 2.363 5.744 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.730 2.090 7.563 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.410 3.148 6.204 1.00 0.00 H new ATOM 62 N TYR A 5 0.608 0.596 5.661 1.00 0.00 N ATOM 63 CA TYR A 5 0.146 -0.353 4.677 1.00 0.00 C ATOM 64 C TYR A 5 -0.159 0.441 3.460 1.00 0.00 C ATOM 65 O TYR A 5 -0.892 1.416 3.574 1.00 0.00 O ATOM 66 CB TYR A 5 -1.199 -1.008 5.047 1.00 0.00 C ATOM 67 CG TYR A 5 -0.963 -2.033 6.093 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.535 -3.311 5.716 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.129 -1.732 7.453 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.321 -4.293 6.684 1.00 0.00 C ATOM 71 CE2 TYR A 5 -0.917 -2.716 8.425 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.554 -4.010 8.033 1.00 0.00 C ATOM 73 OH TYR A 5 -0.496 -5.053 8.974 1.00 0.00 O ATOM 0 H TYR A 5 -0.096 0.824 6.363 1.00 0.00 H new ATOM 0 HA TYR A 5 0.909 -1.125 4.574 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.898 -0.254 5.409 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.650 -1.465 4.166 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.370 -3.538 4.673 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.422 -0.736 7.751 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.025 -5.273 6.391 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.033 -2.478 9.472 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.019 -5.816 8.650 1.00 0.00 H new ATOM 83 N ILE A 6 0.379 0.067 2.280 1.00 0.00 N ATOM 84 CA ILE A 6 0.042 0.769 1.071 1.00 0.00 C ATOM 85 C ILE A 6 -1.149 0.052 0.487 1.00 0.00 C ATOM 86 O ILE A 6 -1.249 -1.186 0.509 1.00 0.00 O ATOM 87 CB ILE A 6 1.174 1.012 0.070 1.00 0.00 C ATOM 88 CG1 ILE A 6 0.773 2.096 -0.976 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.644 -0.313 -0.550 1.00 0.00 C ATOM 90 CD1 ILE A 6 1.766 2.322 -2.119 1.00 0.00 C ATOM 0 H ILE A 6 1.035 -0.705 2.161 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.194 1.802 1.328 1.00 0.00 H new ATOM 0 HB ILE A 6 2.038 1.419 0.596 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.190 1.820 -1.406 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.629 3.042 -0.453 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.449 -0.118 -1.259 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.006 -0.975 0.237 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.811 -0.788 -1.069 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.385 3.096 -2.785 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.726 2.636 -1.710 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.895 1.395 -2.677 1.00 0.00 H new ATOM 102 N ALA A 7 -2.075 0.884 -0.031 1.00 0.00 N ATOM 103 CA ALA A 7 -3.178 0.473 -0.835 1.00 0.00 C ATOM 104 C ALA A 7 -2.850 0.789 -2.265 1.00 0.00 C ATOM 105 O ALA A 7 -1.792 0.432 -2.776 1.00 0.00 O ATOM 106 CB ALA A 7 -4.476 1.212 -0.461 1.00 0.00 C ATOM 0 H ALA A 7 -2.049 1.892 0.121 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.341 -0.593 -0.676 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.289 0.866 -1.100 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.723 1.010 0.581 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.337 2.284 -0.599 1.00 0.00 H new ATOM 112 N GLN A 8 -3.797 1.477 -2.922 1.00 0.00 N ATOM 113 CA GLN A 8 -3.785 1.954 -4.254 1.00 0.00 C ATOM 114 C GLN A 8 -4.562 3.210 -3.960 1.00 0.00 C ATOM 115 O GLN A 8 -5.296 3.178 -2.962 1.00 0.00 O ATOM 116 CB GLN A 8 -4.632 1.087 -5.209 1.00 0.00 C ATOM 117 CG GLN A 8 -4.122 -0.353 -5.340 1.00 0.00 C ATOM 118 CD GLN A 8 -5.136 -1.178 -6.137 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.207 -1.066 -7.369 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.955 -2.005 -5.430 1.00 0.00 N ATOM 0 H GLN A 8 -4.670 1.722 -2.455 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.805 2.013 -4.727 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.662 1.069 -4.853 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.644 1.551 -6.195 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.154 -0.364 -5.840 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.976 -0.791 -4.352 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.864 -2.068 -4.416 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.660 -2.561 -5.914 1.00 0.00 H new ATOM 129 N PRO A 9 -4.448 4.293 -4.717 1.00 0.00 N ATOM 130 CA PRO A 9 -5.208 5.510 -4.473 1.00 0.00 C ATOM 131 C PRO A 9 -6.681 5.285 -4.761 1.00 0.00 C ATOM 132 O PRO A 9 -7.008 5.110 -5.936 1.00 0.00 O ATOM 133 CB PRO A 9 -4.597 6.537 -5.444 1.00 0.00 C ATOM 134 CG PRO A 9 -3.152 6.058 -5.617 1.00 0.00 C ATOM 135 CD PRO A 9 -3.306 4.538 -5.602 1.00 0.00 C ATOM 0 HA PRO A 9 -5.154 5.843 -3.437 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.129 6.555 -6.395 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.638 7.547 -5.036 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.715 6.413 -6.551 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.508 6.409 -4.810 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.489 4.148 -6.603 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.404 4.051 -5.230 1.00 0.00 H new ATOM 143 N GLU A 10 -7.593 5.256 -3.757 1.00 0.00 N ATOM 144 CA GLU A 10 -7.402 5.503 -2.358 1.00 0.00 C ATOM 145 C GLU A 10 -8.396 4.531 -1.838 1.00 0.00 C ATOM 146 O GLU A 10 -9.274 4.130 -2.608 1.00 0.00 O ATOM 147 CB GLU A 10 -7.845 6.915 -1.884 1.00 0.00 C ATOM 148 CG GLU A 10 -6.807 8.030 -2.119 1.00 0.00 C ATOM 149 CD GLU A 10 -5.538 7.753 -1.309 1.00 0.00 C ATOM 150 OE1 GLU A 10 -5.644 7.628 -0.059 1.00 0.00 O ATOM 151 OE2 GLU A 10 -4.446 7.659 -1.931 1.00 0.00 O ATOM 0 H GLU A 10 -8.568 5.034 -3.957 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.359 5.425 -2.051 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.768 7.183 -2.398 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.075 6.870 -0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.563 8.092 -3.180 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.227 8.994 -1.832 1.00 0.00 H new ATOM 158 N ASN A 11 -8.287 4.169 -0.533 1.00 0.00 N ATOM 159 CA ASN A 11 -9.366 3.546 0.218 1.00 0.00 C ATOM 160 C ASN A 11 -9.474 2.089 -0.194 1.00 0.00 C ATOM 161 O ASN A 11 -10.517 1.441 -0.110 1.00 0.00 O ATOM 162 CB ASN A 11 -10.693 4.383 0.114 1.00 0.00 C ATOM 163 CG ASN A 11 -11.782 4.137 1.177 1.00 0.00 C ATOM 164 OD1 ASN A 11 -12.274 5.073 1.818 1.00 0.00 O ATOM 165 ND2 ASN A 11 -12.221 2.864 1.324 1.00 0.00 N ATOM 0 H ASN A 11 -7.437 4.309 0.014 1.00 0.00 H new ATOM 0 HA ASN A 11 -9.149 3.545 1.286 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.426 5.439 0.146 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.132 4.194 -0.866 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.977 2.657 1.977 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.796 2.112 0.782 1.00 0.00 H new ATOM 172 N CYS A 12 -8.341 1.525 -0.644 1.00 0.00 N ATOM 173 CA CYS A 12 -8.258 0.186 -1.192 1.00 0.00 C ATOM 174 C CYS A 12 -7.321 -0.580 -0.308 1.00 0.00 C ATOM 175 O CYS A 12 -7.087 -0.181 0.828 1.00 0.00 O ATOM 176 CB CYS A 12 -7.701 0.176 -2.640 1.00 0.00 C ATOM 177 SG CYS A 12 -8.764 1.035 -3.811 1.00 0.00 S ATOM 0 H CYS A 12 -7.443 2.009 -0.631 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.256 -0.251 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.714 0.639 -2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.571 -0.856 -2.966 1.00 0.00 H new ATOM 182 N VAL A 13 -6.734 -1.674 -0.837 1.00 0.00 N ATOM 183 CA VAL A 13 -5.564 -2.330 -0.357 1.00 0.00 C ATOM 184 C VAL A 13 -4.956 -2.556 -1.713 1.00 0.00 C ATOM 185 O VAL A 13 -5.650 -2.387 -2.722 1.00 0.00 O ATOM 186 CB VAL A 13 -5.767 -3.666 0.357 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.123 -3.425 1.831 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.804 -4.561 -0.350 1.00 0.00 C ATOM 0 H VAL A 13 -7.114 -2.130 -1.666 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.021 -1.772 0.406 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.826 -4.215 0.315 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.266 -4.382 2.332 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.314 -2.879 2.316 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.042 -2.842 1.893 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.910 -5.497 0.198 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.765 -4.048 -0.382 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.471 -4.771 -1.366 1.00 0.00 H new ATOM 198 N TYR A 14 -3.671 -2.956 -1.788 1.00 0.00 N ATOM 199 CA TYR A 14 -3.102 -3.578 -2.967 1.00 0.00 C ATOM 200 C TYR A 14 -3.210 -5.028 -2.599 1.00 0.00 C ATOM 201 O TYR A 14 -3.832 -5.351 -1.597 1.00 0.00 O ATOM 202 CB TYR A 14 -1.607 -3.197 -3.234 1.00 0.00 C ATOM 203 CG TYR A 14 -1.362 -2.573 -4.589 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.982 -3.042 -5.766 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.439 -1.517 -4.697 1.00 0.00 C ATOM 206 CE1 TYR A 14 -1.739 -2.421 -7.000 1.00 0.00 C ATOM 207 CE2 TYR A 14 -0.190 -0.896 -5.927 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.860 -1.333 -7.077 1.00 0.00 C ATOM 209 OH TYR A 14 -0.648 -0.664 -8.302 1.00 0.00 O ATOM 0 H TYR A 14 -3.008 -2.849 -1.020 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.608 -3.274 -3.884 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.276 -2.503 -2.461 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.993 -4.093 -3.142 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.651 -3.888 -5.716 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.087 -1.179 -3.816 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.230 -2.782 -7.892 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.517 -0.082 -5.989 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.008 0.066 -8.169 1.00 0.00 H new ATOM 219 N HIS A 15 -2.611 -5.958 -3.349 1.00 0.00 N ATOM 220 CA HIS A 15 -2.530 -7.316 -2.907 1.00 0.00 C ATOM 221 C HIS A 15 -1.090 -7.514 -3.176 1.00 0.00 C ATOM 222 O HIS A 15 -0.538 -6.818 -4.031 1.00 0.00 O ATOM 223 CB HIS A 15 -3.413 -8.317 -3.686 1.00 0.00 C ATOM 224 CG HIS A 15 -4.865 -8.212 -3.290 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.415 -7.668 -2.178 1.00 0.00 N flip ATOM 226 CD2 HIS A 15 -5.891 -8.763 -4.011 1.00 0.00 C flip ATOM 227 CE1 HIS A 15 -6.765 -7.869 -2.248 1.00 0.00 C flip ATOM 228 NE2 HIS A 15 -7.028 -8.537 -3.362 1.00 0.00 N flip ATOM 0 H HIS A 15 -2.183 -5.777 -4.257 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.884 -7.487 -1.890 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.314 -8.132 -4.756 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.059 -9.332 -3.504 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -4.913 -7.195 -1.426 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.792 -9.291 -4.948 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.492 -7.540 -1.521 1.00 0.00 H new ATOM 237 N CYS A 16 -0.448 -8.407 -2.408 1.00 0.00 N ATOM 238 CA CYS A 16 0.968 -8.586 -2.417 1.00 0.00 C ATOM 239 C CYS A 16 1.082 -9.973 -2.902 1.00 0.00 C ATOM 240 O CYS A 16 0.117 -10.740 -2.870 1.00 0.00 O ATOM 241 CB CYS A 16 1.622 -8.508 -1.011 1.00 0.00 C ATOM 242 SG CYS A 16 3.427 -8.254 -1.029 1.00 0.00 S ATOM 0 H CYS A 16 -0.931 -9.027 -1.758 1.00 0.00 H new ATOM 0 HA CYS A 16 1.465 -7.814 -3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.159 -7.694 -0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.403 -9.429 -0.471 1.00 0.00 H new ATOM 247 N PHE A 17 2.290 -10.317 -3.343 1.00 0.00 N ATOM 248 CA PHE A 17 2.641 -11.597 -3.844 1.00 0.00 C ATOM 249 C PHE A 17 3.594 -11.997 -2.750 1.00 0.00 C ATOM 250 O PHE A 17 4.611 -11.308 -2.625 1.00 0.00 O ATOM 251 CB PHE A 17 3.374 -11.493 -5.214 1.00 0.00 C ATOM 252 CG PHE A 17 2.744 -10.424 -6.086 1.00 0.00 C ATOM 253 CD1 PHE A 17 3.212 -9.097 -5.995 1.00 0.00 C ATOM 254 CD2 PHE A 17 1.649 -10.693 -6.928 1.00 0.00 C ATOM 255 CE1 PHE A 17 2.596 -8.065 -6.712 1.00 0.00 C ATOM 256 CE2 PHE A 17 1.031 -9.658 -7.646 1.00 0.00 C ATOM 257 CZ PHE A 17 1.502 -8.345 -7.537 1.00 0.00 C ATOM 0 H PHE A 17 3.072 -9.662 -3.351 1.00 0.00 H new ATOM 0 HA PHE A 17 1.812 -12.278 -4.038 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.426 -11.261 -5.051 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.335 -12.455 -5.726 1.00 0.00 H new ATOM 0 HD1 PHE A 17 4.058 -8.874 -5.363 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.281 -11.704 -7.022 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.965 -7.053 -6.628 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.188 -9.876 -8.285 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.022 -7.550 -8.088 1.00 0.00 H new ATOM 267 N PRO A 18 3.321 -12.997 -1.904 1.00 0.00 N ATOM 268 CA PRO A 18 4.162 -13.295 -0.757 1.00 0.00 C ATOM 269 C PRO A 18 5.583 -13.584 -1.163 1.00 0.00 C ATOM 270 O PRO A 18 5.795 -14.324 -2.119 1.00 0.00 O ATOM 271 CB PRO A 18 3.478 -14.505 -0.120 1.00 0.00 C ATOM 272 CG PRO A 18 1.990 -14.188 -0.301 1.00 0.00 C ATOM 273 CD PRO A 18 1.952 -13.474 -1.660 1.00 0.00 C ATOM 0 HA PRO A 18 4.251 -12.457 -0.065 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.757 -15.435 -0.616 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.744 -14.613 0.932 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.382 -15.093 -0.303 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.612 -13.552 0.500 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.629 -14.153 -2.449 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.246 -12.644 -1.645 1.00 0.00 H new ATOM 281 N GLY A 19 6.558 -12.936 -0.502 1.00 0.00 N ATOM 282 CA GLY A 19 7.898 -12.843 -1.003 1.00 0.00 C ATOM 283 C GLY A 19 8.184 -11.397 -0.828 1.00 0.00 C ATOM 284 O GLY A 19 9.114 -11.036 -0.112 1.00 0.00 O ATOM 0 H GLY A 19 6.417 -12.469 0.394 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.590 -13.468 -0.439 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.967 -13.151 -2.046 1.00 0.00 H new ATOM 288 N SER A 20 7.319 -10.554 -1.441 1.00 0.00 N ATOM 289 CA SER A 20 7.303 -9.100 -1.440 1.00 0.00 C ATOM 290 C SER A 20 7.452 -8.660 -2.850 1.00 0.00 C ATOM 291 O SER A 20 7.045 -7.552 -3.185 1.00 0.00 O ATOM 292 CB SER A 20 8.357 -8.296 -0.631 1.00 0.00 C ATOM 293 OG SER A 20 8.336 -8.696 0.730 1.00 0.00 O ATOM 0 H SER A 20 6.549 -10.926 -1.997 1.00 0.00 H new ATOM 0 HA SER A 20 6.365 -8.879 -0.930 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.350 -8.458 -1.050 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.149 -7.229 -0.708 1.00 0.00 H new ATOM 0 HG SER A 20 8.824 -9.540 0.831 1.00 0.00 H new ATOM 299 N SER A 21 8.046 -9.531 -3.697 1.00 0.00 N ATOM 300 CA SER A 21 8.761 -9.223 -4.907 1.00 0.00 C ATOM 301 C SER A 21 8.175 -8.125 -5.751 1.00 0.00 C ATOM 302 O SER A 21 8.794 -7.085 -5.935 1.00 0.00 O ATOM 303 CB SER A 21 8.903 -10.512 -5.741 1.00 0.00 C ATOM 304 OG SER A 21 9.260 -11.593 -4.877 1.00 0.00 O ATOM 0 H SER A 21 8.023 -10.535 -3.519 1.00 0.00 H new ATOM 0 HA SER A 21 9.728 -8.834 -4.589 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.966 -10.734 -6.253 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.663 -10.380 -6.511 1.00 0.00 H new ATOM 0 HG SER A 21 9.350 -12.416 -5.402 1.00 0.00 H new ATOM 310 N GLY A 22 6.932 -8.326 -6.244 1.00 0.00 N ATOM 311 CA GLY A 22 6.326 -7.371 -7.139 1.00 0.00 C ATOM 312 C GLY A 22 5.938 -6.107 -6.430 1.00 0.00 C ATOM 313 O GLY A 22 6.114 -5.014 -6.969 1.00 0.00 O ATOM 0 H GLY A 22 6.352 -9.137 -6.028 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.022 -7.136 -7.945 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.443 -7.815 -7.599 1.00 0.00 H new ATOM 317 N CYS A 23 5.408 -6.220 -5.190 1.00 0.00 N ATOM 318 CA CYS A 23 4.773 -5.111 -4.516 1.00 0.00 C ATOM 319 C CYS A 23 5.822 -4.187 -3.969 1.00 0.00 C ATOM 320 O CYS A 23 5.624 -2.975 -3.897 1.00 0.00 O ATOM 321 CB CYS A 23 3.797 -5.537 -3.393 1.00 0.00 C ATOM 322 SG CYS A 23 2.306 -4.491 -3.392 1.00 0.00 S ATOM 0 H CYS A 23 5.418 -7.085 -4.649 1.00 0.00 H new ATOM 0 HA CYS A 23 4.165 -4.599 -5.262 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.513 -6.581 -3.529 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.296 -5.466 -2.426 1.00 0.00 H new ATOM 327 N ASP A 24 7.000 -4.756 -3.630 1.00 0.00 N ATOM 328 CA ASP A 24 8.192 -4.024 -3.273 1.00 0.00 C ATOM 329 C ASP A 24 8.594 -3.112 -4.409 1.00 0.00 C ATOM 330 O ASP A 24 8.794 -1.916 -4.201 1.00 0.00 O ATOM 331 CB ASP A 24 9.363 -4.982 -2.929 1.00 0.00 C ATOM 332 CG ASP A 24 10.554 -4.222 -2.336 1.00 0.00 C ATOM 333 OD1 ASP A 24 10.362 -3.539 -1.294 1.00 0.00 O ATOM 334 OD2 ASP A 24 11.666 -4.315 -2.919 1.00 0.00 O ATOM 0 H ASP A 24 7.131 -5.767 -3.603 1.00 0.00 H new ATOM 0 HA ASP A 24 7.970 -3.430 -2.387 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.021 -5.736 -2.220 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.679 -5.510 -3.829 1.00 0.00 H new ATOM 339 N THR A 25 8.667 -3.641 -5.654 1.00 0.00 N ATOM 340 CA THR A 25 8.968 -2.820 -6.807 1.00 0.00 C ATOM 341 C THR A 25 7.895 -1.776 -7.065 1.00 0.00 C ATOM 342 O THR A 25 8.222 -0.662 -7.470 1.00 0.00 O ATOM 343 CB THR A 25 9.254 -3.628 -8.067 1.00 0.00 C ATOM 344 OG1 THR A 25 8.443 -4.795 -8.169 1.00 0.00 O ATOM 345 CG2 THR A 25 10.719 -4.112 -8.009 1.00 0.00 C ATOM 0 H THR A 25 8.520 -4.628 -5.865 1.00 0.00 H new ATOM 0 HA THR A 25 9.891 -2.299 -6.553 1.00 0.00 H new ATOM 0 HB THR A 25 9.048 -2.981 -8.919 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.576 -4.629 -7.743 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.946 -4.694 -8.903 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.385 -3.251 -7.958 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.862 -4.734 -7.125 1.00 0.00 H new ATOM 353 N LEU A 26 6.600 -2.088 -6.792 1.00 0.00 N ATOM 354 CA LEU A 26 5.516 -1.130 -6.945 1.00 0.00 C ATOM 355 C LEU A 26 5.671 0.010 -5.970 1.00 0.00 C ATOM 356 O LEU A 26 5.461 1.178 -6.293 1.00 0.00 O ATOM 357 CB LEU A 26 4.101 -1.715 -6.719 1.00 0.00 C ATOM 358 CG LEU A 26 3.682 -2.822 -7.711 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.236 -3.273 -7.441 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.881 -2.428 -9.188 1.00 0.00 C ATOM 0 H LEU A 26 6.299 -3.006 -6.464 1.00 0.00 H new ATOM 0 HA LEU A 26 5.593 -0.806 -7.983 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.049 -2.117 -5.707 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.376 -0.903 -6.777 1.00 0.00 H new ATOM 0 HG LEU A 26 4.351 -3.665 -7.537 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.960 -4.053 -8.150 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.160 -3.662 -6.426 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.563 -2.424 -7.556 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.567 -3.251 -9.830 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.284 -1.544 -9.413 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.934 -2.209 -9.368 1.00 0.00 H new ATOM 372 N CYS A 27 6.068 -0.315 -4.728 1.00 0.00 N ATOM 373 CA CYS A 27 6.322 0.658 -3.689 1.00 0.00 C ATOM 374 C CYS A 27 7.422 1.614 -4.110 1.00 0.00 C ATOM 375 O CYS A 27 7.303 2.833 -3.961 1.00 0.00 O ATOM 376 CB CYS A 27 6.718 -0.035 -2.358 1.00 0.00 C ATOM 377 SG CYS A 27 6.779 1.082 -0.930 1.00 0.00 S ATOM 0 H CYS A 27 6.219 -1.278 -4.428 1.00 0.00 H new ATOM 0 HA CYS A 27 5.401 1.218 -3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.006 -0.833 -2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.695 -0.503 -2.481 1.00 0.00 H new ATOM 382 N LYS A 28 8.517 1.075 -4.686 1.00 0.00 N ATOM 383 CA LYS A 28 9.658 1.867 -5.078 1.00 0.00 C ATOM 384 C LYS A 28 9.365 2.780 -6.244 1.00 0.00 C ATOM 385 O LYS A 28 9.888 3.892 -6.282 1.00 0.00 O ATOM 386 CB LYS A 28 10.920 1.028 -5.381 1.00 0.00 C ATOM 387 CG LYS A 28 11.504 0.387 -4.108 1.00 0.00 C ATOM 388 CD LYS A 28 12.988 -0.004 -4.236 1.00 0.00 C ATOM 389 CE LYS A 28 13.696 -0.173 -2.882 1.00 0.00 C ATOM 390 NZ LYS A 28 13.137 -1.296 -2.097 1.00 0.00 N ATOM 0 H LYS A 28 8.616 0.079 -4.884 1.00 0.00 H new ATOM 0 HA LYS A 28 9.869 2.479 -4.201 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.672 0.247 -6.100 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.674 1.662 -5.847 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.391 1.083 -3.277 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.923 -0.502 -3.860 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.063 -0.937 -4.795 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.508 0.758 -4.816 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.760 -0.342 -3.048 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.606 0.750 -2.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.644 -1.373 -1.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.128 -1.124 -1.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.246 -2.181 -2.632 1.00 0.00 H new ATOM 404 N GLU A 29 8.510 2.365 -7.212 1.00 0.00 N ATOM 405 CA GLU A 29 8.187 3.225 -8.337 1.00 0.00 C ATOM 406 C GLU A 29 7.213 4.314 -7.943 1.00 0.00 C ATOM 407 O GLU A 29 7.152 5.349 -8.602 1.00 0.00 O ATOM 408 CB GLU A 29 7.663 2.481 -9.595 1.00 0.00 C ATOM 409 CG GLU A 29 6.381 1.662 -9.386 1.00 0.00 C ATOM 410 CD GLU A 29 6.001 0.925 -10.670 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.781 0.035 -11.104 1.00 0.00 O ATOM 412 OE2 GLU A 29 4.917 1.243 -11.229 1.00 0.00 O ATOM 0 H GLU A 29 8.049 1.455 -7.222 1.00 0.00 H new ATOM 0 HA GLU A 29 9.142 3.668 -8.620 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.482 3.214 -10.381 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.446 1.814 -9.955 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.528 0.945 -8.578 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.567 2.321 -9.083 1.00 0.00 H new ATOM 419 N LYS A 30 6.448 4.128 -6.842 1.00 0.00 N ATOM 420 CA LYS A 30 5.569 5.159 -6.333 1.00 0.00 C ATOM 421 C LYS A 30 6.354 6.096 -5.454 1.00 0.00 C ATOM 422 O LYS A 30 6.188 7.308 -5.546 1.00 0.00 O ATOM 423 CB LYS A 30 4.342 4.597 -5.583 1.00 0.00 C ATOM 424 CG LYS A 30 3.394 3.876 -6.559 1.00 0.00 C ATOM 425 CD LYS A 30 2.116 3.341 -5.898 1.00 0.00 C ATOM 426 CE LYS A 30 1.196 2.556 -6.849 1.00 0.00 C ATOM 427 NZ LYS A 30 0.809 3.345 -8.043 1.00 0.00 N ATOM 0 H LYS A 30 6.436 3.264 -6.301 1.00 0.00 H new ATOM 0 HA LYS A 30 5.170 5.701 -7.190 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.669 3.905 -4.807 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.811 5.408 -5.084 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.118 4.564 -7.358 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.927 3.046 -7.023 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.394 2.696 -5.065 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.558 4.179 -5.480 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.701 1.644 -7.168 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.298 2.252 -6.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.136 2.798 -8.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.363 4.235 -7.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.656 3.556 -8.609 1.00 0.00 H new ATOM 441 N GLY A 31 7.258 5.552 -4.613 1.00 0.00 N ATOM 442 CA GLY A 31 8.282 6.344 -3.975 1.00 0.00 C ATOM 443 C GLY A 31 8.366 6.033 -2.517 1.00 0.00 C ATOM 444 O GLY A 31 8.393 6.944 -1.691 1.00 0.00 O ATOM 0 H GLY A 31 7.283 4.561 -4.371 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.245 6.150 -4.448 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.066 7.404 -4.113 1.00 0.00 H new ATOM 448 N GLY A 32 8.408 4.732 -2.158 1.00 0.00 N ATOM 449 CA GLY A 32 8.663 4.303 -0.808 1.00 0.00 C ATOM 450 C GLY A 32 9.942 3.548 -0.885 1.00 0.00 C ATOM 451 O GLY A 32 10.162 2.780 -1.823 1.00 0.00 O ATOM 0 H GLY A 32 8.263 3.965 -2.814 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.746 5.154 -0.132 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.855 3.675 -0.433 1.00 0.00 H new ATOM 455 N THR A 33 10.838 3.766 0.101 1.00 0.00 N ATOM 456 CA THR A 33 12.207 3.321 0.067 1.00 0.00 C ATOM 457 C THR A 33 12.331 1.924 0.633 1.00 0.00 C ATOM 458 O THR A 33 13.422 1.354 0.714 1.00 0.00 O ATOM 459 CB THR A 33 13.124 4.271 0.835 1.00 0.00 C ATOM 460 OG1 THR A 33 12.506 5.547 0.974 1.00 0.00 O ATOM 461 CG2 THR A 33 14.444 4.424 0.051 1.00 0.00 C ATOM 0 H THR A 33 10.602 4.271 0.955 1.00 0.00 H new ATOM 0 HA THR A 33 12.518 3.313 -0.978 1.00 0.00 H new ATOM 0 HB THR A 33 13.318 3.866 1.828 1.00 0.00 H new ATOM 0 HG1 THR A 33 13.102 6.147 1.469 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.110 5.100 0.588 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.922 3.450 -0.051 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.235 4.831 -0.938 1.00 0.00 H new ATOM 469 N SER A 34 11.217 1.314 1.070 1.00 0.00 N ATOM 470 CA SER A 34 11.188 -0.086 1.374 1.00 0.00 C ATOM 471 C SER A 34 9.728 -0.339 1.286 1.00 0.00 C ATOM 472 O SER A 34 8.953 0.621 1.323 1.00 0.00 O ATOM 473 CB SER A 34 11.687 -0.504 2.780 1.00 0.00 C ATOM 474 OG SER A 34 12.822 0.263 3.161 1.00 0.00 O ATOM 0 H SER A 34 10.328 1.793 1.215 1.00 0.00 H new ATOM 0 HA SER A 34 11.853 -0.643 0.714 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.889 -0.368 3.510 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.942 -1.564 2.780 1.00 0.00 H new ATOM 0 HG SER A 34 13.261 0.618 2.360 1.00 0.00 H new ATOM 480 N GLY A 35 9.332 -1.620 1.193 1.00 0.00 N ATOM 481 CA GLY A 35 7.977 -2.027 1.035 1.00 0.00 C ATOM 482 C GLY A 35 8.145 -3.454 1.401 1.00 0.00 C ATOM 483 O GLY A 35 9.291 -3.888 1.546 1.00 0.00 O ATOM 0 H GLY A 35 9.985 -2.402 1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.294 -1.496 1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.607 -1.889 0.019 1.00 0.00 H new ATOM 487 N HIS A 36 7.041 -4.199 1.591 1.00 0.00 N ATOM 488 CA HIS A 36 7.047 -5.549 2.085 1.00 0.00 C ATOM 489 C HIS A 36 5.656 -5.969 1.715 1.00 0.00 C ATOM 490 O HIS A 36 4.960 -5.189 1.055 1.00 0.00 O ATOM 491 CB HIS A 36 7.211 -5.682 3.625 1.00 0.00 C ATOM 492 CG HIS A 36 8.508 -5.137 4.170 1.00 0.00 C ATOM 493 ND1 HIS A 36 8.554 -4.187 5.160 1.00 0.00 N ATOM 494 CD2 HIS A 36 9.790 -5.483 3.896 1.00 0.00 C ATOM 495 CE1 HIS A 36 9.825 -3.965 5.469 1.00 0.00 C ATOM 496 NE2 HIS A 36 10.595 -4.734 4.715 1.00 0.00 N ATOM 0 H HIS A 36 6.103 -3.850 1.393 1.00 0.00 H new ATOM 0 HA HIS A 36 7.879 -6.126 1.682 1.00 0.00 H new ATOM 0 HB2 HIS A 36 6.383 -5.166 4.111 1.00 0.00 H new ATOM 0 HB3 HIS A 36 7.133 -6.735 3.895 1.00 0.00 H new ATOM 0 HD2 HIS A 36 10.116 -6.212 3.169 1.00 0.00 H new ATOM 0 HE1 HIS A 36 10.175 -3.268 6.216 1.00 0.00 H new ATOM 0 HE2 HIS A 36 11.614 -4.764 4.739 1.00 0.00 H new ATOM 505 N CYS A 37 5.198 -7.155 2.175 1.00 0.00 N ATOM 506 CA CYS A 37 3.811 -7.558 2.128 1.00 0.00 C ATOM 507 C CYS A 37 3.278 -7.281 3.495 1.00 0.00 C ATOM 508 O CYS A 37 4.037 -6.932 4.398 1.00 0.00 O ATOM 509 CB CYS A 37 3.603 -9.079 1.891 1.00 0.00 C ATOM 510 SG CYS A 37 4.128 -9.658 0.255 1.00 0.00 S ATOM 0 H CYS A 37 5.808 -7.857 2.593 1.00 0.00 H new ATOM 0 HA CYS A 37 3.328 -7.027 1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.153 -9.632 2.653 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.547 -9.315 2.025 1.00 0.00 H new ATOM 515 N GLY A 38 1.960 -7.462 3.707 1.00 0.00 N ATOM 516 CA GLY A 38 1.418 -7.448 5.027 1.00 0.00 C ATOM 517 C GLY A 38 0.007 -7.839 4.786 1.00 0.00 C ATOM 518 O GLY A 38 -0.370 -8.102 3.643 1.00 0.00 O ATOM 0 H GLY A 38 1.275 -7.617 2.967 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.929 -8.150 5.685 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.495 -6.464 5.489 1.00 0.00 H new ATOM 522 N PHE A 39 -0.817 -7.885 5.850 1.00 0.00 N ATOM 523 CA PHE A 39 -2.214 -8.197 5.769 1.00 0.00 C ATOM 524 C PHE A 39 -2.738 -7.123 6.660 1.00 0.00 C ATOM 525 O PHE A 39 -2.073 -6.799 7.653 1.00 0.00 O ATOM 526 CB PHE A 39 -2.556 -9.602 6.351 1.00 0.00 C ATOM 527 CG PHE A 39 -3.942 -10.080 5.988 1.00 0.00 C ATOM 528 CD1 PHE A 39 -5.056 -9.737 6.769 1.00 0.00 C ATOM 529 CD2 PHE A 39 -4.129 -10.933 4.888 1.00 0.00 C ATOM 530 CE1 PHE A 39 -6.325 -10.253 6.474 1.00 0.00 C ATOM 531 CE2 PHE A 39 -5.393 -11.449 4.585 1.00 0.00 C ATOM 532 CZ PHE A 39 -6.494 -11.119 5.386 1.00 0.00 C ATOM 0 H PHE A 39 -0.500 -7.698 6.801 1.00 0.00 H new ATOM 0 HA PHE A 39 -2.612 -8.233 4.755 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.824 -10.325 5.990 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.463 -9.570 7.437 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.934 -9.067 7.607 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -3.285 -11.194 4.267 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -7.173 -9.983 7.086 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -5.520 -12.102 3.734 1.00 0.00 H new ATOM 0 HZ PHE A 39 -7.468 -11.530 5.166 1.00 0.00 H new ATOM 542 N LYS A 40 -3.908 -6.544 6.315 1.00 0.00 N ATOM 543 CA LYS A 40 -4.577 -5.590 7.158 1.00 0.00 C ATOM 544 C LYS A 40 -5.950 -6.162 7.299 1.00 0.00 C ATOM 545 O LYS A 40 -6.739 -6.123 6.354 1.00 0.00 O ATOM 546 CB LYS A 40 -4.682 -4.160 6.556 1.00 0.00 C ATOM 547 CG LYS A 40 -5.432 -3.149 7.447 1.00 0.00 C ATOM 548 CD LYS A 40 -4.681 -2.765 8.734 1.00 0.00 C ATOM 549 CE LYS A 40 -5.600 -2.499 9.938 1.00 0.00 C ATOM 550 NZ LYS A 40 -6.602 -1.448 9.643 1.00 0.00 N ATOM 0 H LYS A 40 -4.396 -6.739 5.441 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.025 -5.456 8.088 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.677 -3.784 6.367 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.187 -4.221 5.592 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.625 -2.245 6.869 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.401 -3.568 7.717 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.986 -3.565 8.990 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.084 -1.874 8.542 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.111 -3.421 10.216 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.998 -2.197 10.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.170 -1.261 10.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.115 -0.576 9.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.225 -1.769 8.875 1.00 0.00 H new ATOM 564 N VAL A 41 -6.275 -6.707 8.498 1.00 0.00 N ATOM 565 CA VAL A 41 -7.557 -7.322 8.744 1.00 0.00 C ATOM 566 C VAL A 41 -8.575 -6.215 8.768 1.00 0.00 C ATOM 567 O VAL A 41 -8.419 -5.227 9.483 1.00 0.00 O ATOM 568 CB VAL A 41 -7.662 -8.145 10.023 1.00 0.00 C ATOM 569 CG1 VAL A 41 -8.817 -9.156 9.862 1.00 0.00 C ATOM 570 CG2 VAL A 41 -6.336 -8.882 10.306 1.00 0.00 C ATOM 0 H VAL A 41 -5.646 -6.721 9.301 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.723 -8.047 7.947 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.862 -7.486 10.868 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.906 -9.754 10.769 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.749 -8.619 9.688 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.612 -9.811 9.015 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.432 -9.464 11.223 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.106 -9.549 9.475 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.532 -8.154 10.420 1.00 0.00 H new ATOM 580 N GLY A 42 -9.600 -6.332 7.915 1.00 0.00 N ATOM 581 CA GLY A 42 -10.447 -5.226 7.597 1.00 0.00 C ATOM 582 C GLY A 42 -10.743 -5.500 6.171 1.00 0.00 C ATOM 583 O GLY A 42 -11.770 -6.086 5.851 1.00 0.00 O ATOM 0 H GLY A 42 -9.847 -7.200 7.439 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.348 -5.207 8.209 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.946 -4.268 7.738 1.00 0.00 H new ATOM 587 N HIS A 43 -9.811 -5.127 5.269 1.00 0.00 N ATOM 588 CA HIS A 43 -9.979 -5.365 3.855 1.00 0.00 C ATOM 589 C HIS A 43 -9.451 -6.740 3.547 1.00 0.00 C ATOM 590 O HIS A 43 -10.188 -7.587 3.045 1.00 0.00 O ATOM 591 CB HIS A 43 -9.227 -4.354 2.957 1.00 0.00 C ATOM 592 CG HIS A 43 -9.896 -3.018 2.752 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.511 -2.185 1.736 1.00 0.00 N ATOM 594 CD2 HIS A 43 -10.875 -2.381 3.435 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.239 -1.079 1.794 1.00 0.00 C ATOM 596 NE2 HIS A 43 -11.077 -1.173 2.818 1.00 0.00 N ATOM 0 H HIS A 43 -8.938 -4.660 5.515 1.00 0.00 H new ATOM 0 HA HIS A 43 -11.042 -5.259 3.638 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.241 -4.181 3.388 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -9.072 -4.813 1.980 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -11.399 -2.754 4.303 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.163 -0.240 1.119 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -11.757 -0.466 3.099 1.00 0.00 H new ATOM 605 N GLY A 44 -8.157 -7.009 3.824 1.00 0.00 N ATOM 606 CA GLY A 44 -7.611 -8.282 3.459 1.00 0.00 C ATOM 607 C GLY A 44 -6.139 -8.114 3.322 1.00 0.00 C ATOM 608 O GLY A 44 -5.498 -7.393 4.089 1.00 0.00 O ATOM 0 H GLY A 44 -7.510 -6.369 4.284 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.843 -9.030 4.217 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.046 -8.632 2.523 1.00 0.00 H new ATOM 612 N LEU A 45 -5.583 -8.785 2.289 1.00 0.00 N ATOM 613 CA LEU A 45 -4.188 -8.803 1.915 1.00 0.00 C ATOM 614 C LEU A 45 -3.850 -7.400 1.476 1.00 0.00 C ATOM 615 O LEU A 45 -4.710 -6.750 0.890 1.00 0.00 O ATOM 616 CB LEU A 45 -3.987 -9.793 0.728 1.00 0.00 C ATOM 617 CG LEU A 45 -2.756 -10.729 0.805 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.806 -11.784 -0.321 1.00 0.00 C ATOM 619 CD2 LEU A 45 -1.405 -9.998 0.781 1.00 0.00 C ATOM 0 H LEU A 45 -6.150 -9.360 1.666 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.551 -9.123 2.740 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.881 -10.412 0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.916 -9.212 -0.192 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.820 -11.215 1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.933 -12.433 -0.251 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.712 -12.382 -0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.809 -11.283 -1.289 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.596 -10.726 0.839 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.316 -9.429 -0.144 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.343 -9.319 1.632 1.00 0.00 H new ATOM 631 N ALA A 46 -2.633 -6.883 1.761 1.00 0.00 N ATOM 632 CA ALA A 46 -2.315 -5.525 1.422 1.00 0.00 C ATOM 633 C ALA A 46 -0.844 -5.548 1.207 1.00 0.00 C ATOM 634 O ALA A 46 -0.250 -6.624 1.254 1.00 0.00 O ATOM 635 CB ALA A 46 -2.696 -4.532 2.535 1.00 0.00 C ATOM 0 H ALA A 46 -1.881 -7.398 2.219 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.873 -5.186 0.549 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.433 -3.520 2.226 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.769 -4.588 2.721 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.156 -4.784 3.448 1.00 0.00 H new ATOM 641 N CYS A 47 -0.204 -4.376 0.976 1.00 0.00 N ATOM 642 CA CYS A 47 1.240 -4.350 0.890 1.00 0.00 C ATOM 643 C CYS A 47 1.601 -3.315 1.895 1.00 0.00 C ATOM 644 O CYS A 47 0.708 -2.752 2.526 1.00 0.00 O ATOM 645 CB CYS A 47 1.806 -3.967 -0.492 1.00 0.00 C ATOM 646 SG CYS A 47 1.264 -5.112 -1.778 1.00 0.00 S ATOM 0 H CYS A 47 -0.664 -3.474 0.852 1.00 0.00 H new ATOM 0 HA CYS A 47 1.656 -5.343 1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.488 -2.956 -0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.895 -3.958 -0.449 1.00 0.00 H new ATOM 651 N TRP A 48 2.906 -3.032 2.076 1.00 0.00 N ATOM 652 CA TRP A 48 3.369 -2.126 3.091 1.00 0.00 C ATOM 653 C TRP A 48 4.325 -1.246 2.348 1.00 0.00 C ATOM 654 O TRP A 48 4.913 -1.696 1.367 1.00 0.00 O ATOM 655 CB TRP A 48 4.036 -2.889 4.271 1.00 0.00 C ATOM 656 CG TRP A 48 4.649 -2.041 5.369 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.892 -1.487 5.372 1.00 0.00 C ATOM 658 CD2 TRP A 48 4.024 -1.633 6.596 1.00 0.00 C ATOM 659 NE1 TRP A 48 6.070 -0.702 6.481 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.941 -0.791 7.264 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.779 -1.919 7.142 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.628 -0.225 8.495 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.469 -1.361 8.389 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.376 -0.523 9.055 1.00 0.00 C ATOM 0 H TRP A 48 3.652 -3.437 1.511 1.00 0.00 H new ATOM 0 HA TRP A 48 2.571 -1.555 3.566 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.287 -3.541 4.722 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.815 -3.533 3.863 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.636 -1.644 4.605 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.899 -0.146 6.691 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.074 -2.551 6.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.326 0.423 9.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.515 -1.580 8.846 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.107 -0.101 10.012 1.00 0.00 H new ATOM 675 N CYS A 49 4.485 0.025 2.797 1.00 0.00 N ATOM 676 CA CYS A 49 5.473 0.940 2.279 1.00 0.00 C ATOM 677 C CYS A 49 6.026 1.701 3.446 1.00 0.00 C ATOM 678 O CYS A 49 5.281 2.172 4.309 1.00 0.00 O ATOM 679 CB CYS A 49 4.954 1.990 1.263 1.00 0.00 C ATOM 680 SG CYS A 49 4.841 1.317 -0.413 1.00 0.00 S ATOM 0 H CYS A 49 3.912 0.426 3.540 1.00 0.00 H new ATOM 0 HA CYS A 49 6.197 0.327 1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 49 3.972 2.344 1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.619 2.853 1.263 1.00 0.00 H new ATOM 685 N ASN A 50 7.370 1.858 3.454 1.00 0.00 N ATOM 686 CA ASN A 50 8.085 2.688 4.392 1.00 0.00 C ATOM 687 C ASN A 50 8.479 3.873 3.572 1.00 0.00 C ATOM 688 O ASN A 50 8.965 3.704 2.456 1.00 0.00 O ATOM 689 CB ASN A 50 9.434 2.107 4.916 1.00 0.00 C ATOM 690 CG ASN A 50 9.257 1.361 6.241 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.150 0.982 6.632 1.00 0.00 O ATOM 692 ND2 ASN A 50 10.394 1.159 6.974 1.00 0.00 N ATOM 0 H ASN A 50 7.982 1.391 2.784 1.00 0.00 H new ATOM 0 HA ASN A 50 7.447 2.844 5.262 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.852 1.430 4.171 1.00 0.00 H new ATOM 0 HB3 ASN A 50 10.151 2.917 5.048 1.00 0.00 H new ATOM 0 HD21 ASN A 50 10.343 0.682 7.874 1.00 0.00 H new ATOM 0 HD22 ASN A 50 11.293 1.486 6.621 1.00 0.00 H new ATOM 699 N ALA A 51 8.305 5.089 4.137 1.00 0.00 N ATOM 700 CA ALA A 51 8.794 6.341 3.617 1.00 0.00 C ATOM 701 C ALA A 51 8.136 6.707 2.323 1.00 0.00 C ATOM 702 O ALA A 51 8.760 7.246 1.415 1.00 0.00 O ATOM 703 CB ALA A 51 10.327 6.453 3.511 1.00 0.00 C ATOM 0 H ALA A 51 7.791 5.206 5.011 1.00 0.00 H new ATOM 0 HA ALA A 51 8.508 7.071 4.374 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.593 7.431 3.110 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.770 6.334 4.500 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.704 5.674 2.848 1.00 0.00 H new ATOM 709 N LEU A 52 6.814 6.458 2.261 1.00 0.00 N ATOM 710 CA LEU A 52 5.955 7.005 1.242 1.00 0.00 C ATOM 711 C LEU A 52 5.611 8.401 1.690 1.00 0.00 C ATOM 712 O LEU A 52 5.363 8.582 2.889 1.00 0.00 O ATOM 713 CB LEU A 52 4.661 6.171 1.032 1.00 0.00 C ATOM 714 CG LEU A 52 4.227 5.818 -0.401 1.00 0.00 C ATOM 715 CD1 LEU A 52 5.237 5.026 -1.235 1.00 0.00 C ATOM 716 CD2 LEU A 52 2.872 5.097 -0.380 1.00 0.00 C ATOM 0 H LEU A 52 6.327 5.864 2.932 1.00 0.00 H new ATOM 0 HA LEU A 52 6.469 6.993 0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.779 5.236 1.580 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.840 6.714 1.501 1.00 0.00 H new ATOM 0 HG LEU A 52 4.152 6.779 -0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.822 4.836 -2.225 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.158 5.600 -1.332 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.451 4.077 -0.743 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.574 4.852 -1.400 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.957 4.180 0.204 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.121 5.746 0.071 1.00 0.00 H new ATOM 728 N PRO A 53 5.577 9.406 0.833 1.00 0.00 N ATOM 729 CA PRO A 53 5.054 10.710 1.190 1.00 0.00 C ATOM 730 C PRO A 53 3.554 10.657 1.369 1.00 0.00 C ATOM 731 O PRO A 53 2.914 9.698 0.942 1.00 0.00 O ATOM 732 CB PRO A 53 5.431 11.601 -0.005 1.00 0.00 C ATOM 733 CG PRO A 53 6.676 10.932 -0.599 1.00 0.00 C ATOM 734 CD PRO A 53 6.360 9.452 -0.405 1.00 0.00 C ATOM 0 HA PRO A 53 5.457 11.080 2.133 1.00 0.00 H new ATOM 0 HB2 PRO A 53 4.622 11.653 -0.733 1.00 0.00 H new ATOM 0 HB3 PRO A 53 5.641 12.623 0.311 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.814 11.186 -1.650 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.587 11.227 -0.077 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.795 9.052 -1.247 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.271 8.859 -0.322 1.00 0.00 H new ATOM 742 N ASP A 54 2.980 11.703 1.984 1.00 0.00 N ATOM 743 CA ASP A 54 1.578 11.763 2.336 1.00 0.00 C ATOM 744 C ASP A 54 0.740 12.164 1.149 1.00 0.00 C ATOM 745 O ASP A 54 -0.488 12.153 1.208 1.00 0.00 O ATOM 746 CB ASP A 54 1.343 12.808 3.443 1.00 0.00 C ATOM 747 CG ASP A 54 2.119 12.408 4.699 1.00 0.00 C ATOM 748 OD1 ASP A 54 1.758 11.374 5.319 1.00 0.00 O ATOM 749 OD2 ASP A 54 3.090 13.131 5.048 1.00 0.00 O ATOM 0 H ASP A 54 3.499 12.540 2.250 1.00 0.00 H new ATOM 0 HA ASP A 54 1.291 10.769 2.680 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.665 13.792 3.102 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.279 12.881 3.668 1.00 0.00 H new ATOM 754 N ASN A 55 1.399 12.500 0.023 1.00 0.00 N ATOM 755 CA ASN A 55 0.761 12.741 -1.252 1.00 0.00 C ATOM 756 C ASN A 55 0.710 11.458 -2.051 1.00 0.00 C ATOM 757 O ASN A 55 0.505 11.488 -3.263 1.00 0.00 O ATOM 758 CB ASN A 55 1.476 13.845 -2.085 1.00 0.00 C ATOM 759 CG ASN A 55 2.960 13.523 -2.323 1.00 0.00 C ATOM 760 OD1 ASN A 55 3.802 13.882 -1.494 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.271 12.806 -3.439 1.00 0.00 N ATOM 0 H ASN A 55 2.413 12.610 -0.008 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.247 13.097 -1.041 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.972 13.957 -3.045 1.00 0.00 H new ATOM 0 HB3 ASN A 55 1.392 14.800 -1.567 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.239 12.540 -3.621 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.536 12.535 -4.092 1.00 0.00 H new ATOM 768 N VAL A 56 0.905 10.303 -1.392 1.00 0.00 N ATOM 769 CA VAL A 56 0.696 8.998 -1.938 1.00 0.00 C ATOM 770 C VAL A 56 -0.130 8.500 -0.784 1.00 0.00 C ATOM 771 O VAL A 56 -0.104 9.131 0.273 1.00 0.00 O ATOM 772 CB VAL A 56 1.989 8.205 -2.110 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.831 7.180 -3.254 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.167 9.180 -2.349 1.00 0.00 C ATOM 0 H VAL A 56 1.226 10.278 -0.424 1.00 0.00 H new ATOM 0 HA VAL A 56 0.267 8.938 -2.938 1.00 0.00 H new ATOM 0 HB VAL A 56 2.207 7.642 -1.203 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.758 6.619 -3.370 1.00 0.00 H new ATOM 0 HG12 VAL A 56 1.018 6.493 -3.018 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.605 7.704 -4.183 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.090 8.613 -2.472 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.978 9.765 -3.249 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.264 9.850 -1.495 1.00 0.00 H new ATOM 784 N GLY A 57 -0.913 7.413 -0.897 1.00 0.00 N ATOM 785 CA GLY A 57 -1.815 7.175 0.193 1.00 0.00 C ATOM 786 C GLY A 57 -2.270 5.775 0.101 1.00 0.00 C ATOM 787 O GLY A 57 -1.770 5.002 -0.717 1.00 0.00 O ATOM 0 H GLY A 57 -0.931 6.748 -1.670 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.318 7.354 1.147 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.664 7.857 0.143 1.00 0.00 H new ATOM 791 N ILE A 58 -3.173 5.414 1.034 1.00 0.00 N ATOM 792 CA ILE A 58 -3.136 4.120 1.649 1.00 0.00 C ATOM 793 C ILE A 58 -4.537 3.589 1.874 1.00 0.00 C ATOM 794 O ILE A 58 -5.471 3.901 1.126 1.00 0.00 O ATOM 795 CB ILE A 58 -2.328 4.182 2.948 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.844 5.187 4.005 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.851 4.474 2.618 1.00 0.00 C ATOM 798 CD1 ILE A 58 -2.076 5.027 5.322 1.00 0.00 C ATOM 0 H ILE A 58 -3.927 6.017 1.362 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.637 3.420 0.979 1.00 0.00 H new ATOM 0 HB ILE A 58 -2.447 3.203 3.413 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.730 6.205 3.633 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.909 5.028 4.177 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -0.274 4.519 3.542 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.457 3.682 1.982 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.776 5.429 2.097 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -2.453 5.742 6.053 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -2.212 4.014 5.702 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -1.015 5.210 5.149 1.00 0.00 H new ATOM 810 N ILE A 59 -4.692 2.718 2.909 1.00 0.00 N ATOM 811 CA ILE A 59 -5.922 2.093 3.317 1.00 0.00 C ATOM 812 C ILE A 59 -6.680 3.180 4.017 1.00 0.00 C ATOM 813 O ILE A 59 -6.112 3.891 4.843 1.00 0.00 O ATOM 814 CB ILE A 59 -5.744 0.936 4.312 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.451 0.108 4.113 1.00 0.00 C ATOM 816 CG2 ILE A 59 -7.013 0.054 4.279 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.277 -0.539 2.741 1.00 0.00 C ATOM 0 H ILE A 59 -3.904 2.437 3.493 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.411 1.665 2.442 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.618 1.373 5.302 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.595 0.757 4.298 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.425 -0.677 4.869 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.900 -0.772 4.981 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.880 0.653 4.559 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.155 -0.342 3.273 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.338 -1.092 2.716 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.106 -1.222 2.553 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.263 0.235 1.973 1.00 0.00 H new ATOM 829 N VAL A 60 -7.968 3.361 3.696 1.00 0.00 N ATOM 830 CA VAL A 60 -8.802 4.358 4.275 1.00 0.00 C ATOM 831 C VAL A 60 -10.043 3.524 4.232 1.00 0.00 C ATOM 832 O VAL A 60 -10.071 2.564 3.453 1.00 0.00 O ATOM 833 CB VAL A 60 -8.959 5.608 3.397 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.675 6.728 4.175 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.591 6.097 2.864 1.00 0.00 C ATOM 0 H VAL A 60 -8.449 2.787 3.003 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.475 4.778 5.227 1.00 0.00 H new ATOM 0 HB VAL A 60 -9.572 5.339 2.537 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.777 7.606 3.537 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.663 6.384 4.481 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.092 6.988 5.058 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.737 6.983 2.246 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.940 6.343 3.703 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -7.131 5.310 2.267 1.00 0.00 H new ATOM 845 N GLU A 61 -11.082 3.854 5.021 1.00 0.00 N ATOM 846 CA GLU A 61 -12.397 3.383 4.758 1.00 0.00 C ATOM 847 C GLU A 61 -13.139 4.604 5.151 1.00 0.00 C ATOM 848 O GLU A 61 -12.628 5.396 5.945 1.00 0.00 O ATOM 849 CB GLU A 61 -12.831 2.105 5.511 1.00 0.00 C ATOM 850 CG GLU A 61 -14.244 1.587 5.166 1.00 0.00 C ATOM 851 CD GLU A 61 -14.373 1.337 3.663 1.00 0.00 C ATOM 852 OE1 GLU A 61 -13.709 0.398 3.151 1.00 0.00 O ATOM 853 OE2 GLU A 61 -15.130 2.099 3.006 1.00 0.00 O ATOM 0 H GLU A 61 -11.005 4.451 5.845 1.00 0.00 H new ATOM 0 HA GLU A 61 -12.553 3.026 3.740 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -12.110 1.315 5.299 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -12.784 2.300 6.582 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -14.443 0.665 5.712 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -14.992 2.313 5.485 1.00 0.00 H new ATOM 860 N GLY A 62 -14.306 4.810 4.525 1.00 0.00 N ATOM 861 CA GLY A 62 -15.025 6.043 4.553 1.00 0.00 C ATOM 862 C GLY A 62 -15.765 6.003 3.260 1.00 0.00 C ATOM 863 O GLY A 62 -16.949 6.328 3.209 1.00 0.00 O ATOM 0 H GLY A 62 -14.770 4.087 3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.700 6.102 5.407 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -14.358 6.903 4.614 1.00 0.00 H new ATOM 867 N GLU A 63 -15.070 5.573 2.178 1.00 0.00 N ATOM 868 CA GLU A 63 -15.660 5.496 0.866 1.00 0.00 C ATOM 869 C GLU A 63 -15.943 4.046 0.558 1.00 0.00 C ATOM 870 O GLU A 63 -16.999 3.525 0.909 1.00 0.00 O ATOM 871 CB GLU A 63 -14.749 6.176 -0.188 1.00 0.00 C ATOM 872 CG GLU A 63 -15.528 6.845 -1.336 1.00 0.00 C ATOM 873 CD GLU A 63 -16.184 5.803 -2.240 1.00 0.00 C ATOM 874 OE1 GLU A 63 -15.435 5.040 -2.908 1.00 0.00 O ATOM 875 OE2 GLU A 63 -17.443 5.758 -2.276 1.00 0.00 O ATOM 0 H GLU A 63 -14.094 5.278 2.214 1.00 0.00 H new ATOM 0 HA GLU A 63 -16.603 6.042 0.835 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -14.132 6.926 0.307 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -14.072 5.431 -0.605 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -16.291 7.505 -0.924 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -14.852 7.466 -1.924 1.00 0.00 H new ATOM 882 N LYS A 64 -14.986 3.370 -0.106 1.00 0.00 N ATOM 883 CA LYS A 64 -15.021 2.048 -0.662 1.00 0.00 C ATOM 884 C LYS A 64 -13.790 2.200 -1.499 1.00 0.00 C ATOM 885 O LYS A 64 -13.200 3.281 -1.490 1.00 0.00 O ATOM 886 CB LYS A 64 -16.240 1.674 -1.560 1.00 0.00 C ATOM 887 CG LYS A 64 -16.823 0.281 -1.265 1.00 0.00 C ATOM 888 CD LYS A 64 -17.354 0.157 0.174 1.00 0.00 C ATOM 889 CE LYS A 64 -18.146 -1.129 0.436 1.00 0.00 C ATOM 890 NZ LYS A 64 -18.654 -1.145 1.830 1.00 0.00 N ATOM 0 H LYS A 64 -14.079 3.806 -0.272 1.00 0.00 H new ATOM 0 HA LYS A 64 -15.087 1.261 0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -17.022 2.421 -1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.936 1.717 -2.606 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -17.631 0.073 -1.966 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -16.054 -0.474 -1.432 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -16.513 0.201 0.866 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -17.991 1.015 0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -18.979 -1.200 -0.263 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -17.510 -1.997 0.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -19.189 -2.022 1.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -17.853 -1.099 2.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -19.277 -0.326 1.982 1.00 0.00 H new ATOM 904 N CYS A 65 -13.354 1.153 -2.220 1.00 0.00 N ATOM 905 CA CYS A 65 -12.126 1.205 -2.974 1.00 0.00 C ATOM 906 C CYS A 65 -12.405 1.917 -4.272 1.00 0.00 C ATOM 907 O CYS A 65 -13.533 1.940 -4.764 1.00 0.00 O ATOM 908 CB CYS A 65 -11.504 -0.215 -3.158 1.00 0.00 C ATOM 909 SG CYS A 65 -10.106 -0.401 -4.325 1.00 0.00 S ATOM 0 H CYS A 65 -13.849 0.264 -2.286 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.367 1.768 -2.431 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.170 -0.562 -2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.299 -0.888 -3.480 1.00 0.00 H new ATOM 914 N HIS A 66 -11.348 2.557 -4.806 1.00 0.00 N ATOM 915 CA HIS A 66 -11.357 3.311 -6.024 1.00 0.00 C ATOM 916 C HIS A 66 -10.537 2.498 -6.988 1.00 0.00 C ATOM 917 O HIS A 66 -10.687 1.283 -7.112 1.00 0.00 O ATOM 918 CB HIS A 66 -10.726 4.708 -5.808 1.00 0.00 C ATOM 919 CG HIS A 66 -11.327 5.483 -4.680 1.00 0.00 C ATOM 920 ND1 HIS A 66 -10.692 6.596 -4.210 1.00 0.00 N ATOM 921 CD2 HIS A 66 -12.404 5.274 -3.884 1.00 0.00 C ATOM 922 CE1 HIS A 66 -11.358 7.048 -3.161 1.00 0.00 C ATOM 923 NE2 HIS A 66 -12.406 6.269 -2.946 1.00 0.00 N ATOM 0 H HIS A 66 -10.431 2.547 -4.360 1.00 0.00 H new ATOM 0 HA HIS A 66 -12.368 3.484 -6.392 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.658 4.588 -5.623 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.828 5.286 -6.726 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.846 7.010 -4.602 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -13.124 4.474 -3.974 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -11.090 7.914 -2.574 1.00 0.00 H new ATOM 932 N SER A 67 -9.613 3.178 -7.677 1.00 0.00 N ATOM 933 CA SER A 67 -8.578 2.645 -8.513 1.00 0.00 C ATOM 934 C SER A 67 -7.635 1.754 -7.672 1.00 0.00 C ATOM 935 O SER A 67 -7.230 2.142 -6.570 1.00 0.00 O ATOM 936 CB SER A 67 -7.758 3.822 -9.103 1.00 0.00 C ATOM 937 OG SER A 67 -7.972 5.022 -8.349 1.00 0.00 O ATOM 0 H SER A 67 -9.584 4.197 -7.649 1.00 0.00 H new ATOM 0 HA SER A 67 -9.023 2.052 -9.312 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.698 3.570 -9.100 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.044 3.985 -10.142 1.00 0.00 H new ATOM 0 HG SER A 67 -7.816 4.843 -7.398 1.00 0.00 H new HETATM 943 N NH2 A 68 -7.272 0.562 -8.230 1.00 0.00 N TER 946 NH2 A 68