USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 396 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 51 SER OG : rot 150:sc= 0.186! USER MOD Set 1.2: A 52 HIS :FLIP no HE2:sc= -11.8! C(o=-21!,f=-12!) USER MOD Set 2.1: A 26 SER OG : rot -87:sc= 0.632 USER MOD Set 2.2: A 49 THR OG1 : rot 180:sc= -0.153 USER MOD Set 3.1: A 44 SER OG : rot -93:sc= 0.447 USER MOD Set 3.2: A 47 THR OG1 : rot -83:sc= 0.8 USER MOD Set 4.1: A 33 ASN : amide:sc= -10.4! C(o=-15!,f=-27!) USER MOD Set 4.2: A 36 ASN : amide:sc= -4.77! C(o=-15!,f=-37!) USER MOD Set 5.1: A 29 LYS NZ :NH3+ -167:sc= 0.861 (180deg=0.381) USER MOD Set 5.2: A 31 TYR OH : rot 15:sc= -2.62! USER MOD Single : A 1 LEU N :NH3+ -104:sc= -0.098 (180deg=-0.568) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 79:sc= -4.91! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.26! C(o=-2.3!,f=-5.4!) USER MOD Single : A 30 THR OG1 : rot -27:sc= 0.602 USER MOD Single : A 34 LYS NZ :NH3+ -176:sc= -2.88! (180deg=-3.3!) USER MOD Single : A 39 ASN : amide:sc= -4.43! C(o=-4.4!,f=-4.8!) USER MOD Single : A 45 ASN : amide:sc= -0.585 X(o=-0.58,f=-0.21) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 11.332 13.391 4.700 1.00 0.00 N ATOM 2 CA LEU A 1 11.355 14.643 3.891 1.00 0.00 C ATOM 3 C LEU A 1 10.946 14.325 2.451 1.00 0.00 C ATOM 4 O LEU A 1 11.139 13.226 1.970 1.00 0.00 O ATOM 5 CB LEU A 1 12.768 15.231 3.901 1.00 0.00 C ATOM 6 CG LEU A 1 12.835 16.381 4.907 1.00 0.00 C ATOM 7 CD1 LEU A 1 11.978 17.546 4.409 1.00 0.00 C ATOM 8 CD2 LEU A 1 12.306 15.903 6.263 1.00 0.00 C ATOM 0 H1 LEU A 1 10.484 13.383 5.303 1.00 0.00 H new ATOM 0 H2 LEU A 1 11.313 12.568 4.065 1.00 0.00 H new ATOM 0 H3 LEU A 1 12.182 13.348 5.298 1.00 0.00 H new ATOM 0 HA LEU A 1 10.658 15.365 4.317 1.00 0.00 H new ATOM 0 HB2 LEU A 1 13.492 14.460 4.165 1.00 0.00 H new ATOM 0 HB3 LEU A 1 13.032 15.589 2.906 1.00 0.00 H new ATOM 0 HG LEU A 1 13.869 16.710 5.014 1.00 0.00 H new ATOM 0 HD11 LEU A 1 12.026 18.365 5.126 1.00 0.00 H new ATOM 0 HD12 LEU A 1 12.352 17.886 3.444 1.00 0.00 H new ATOM 0 HD13 LEU A 1 10.944 17.217 4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 1 12.353 16.722 6.981 1.00 0.00 H new ATOM 0 HD22 LEU A 1 11.272 15.574 6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 1 12.916 15.072 6.619 1.00 0.00 H new ATOM 22 N ALA A 2 10.383 15.279 1.760 1.00 0.00 N ATOM 23 CA ALA A 2 9.963 15.030 0.351 1.00 0.00 C ATOM 24 C ALA A 2 8.674 14.206 0.338 1.00 0.00 C ATOM 25 O ALA A 2 8.108 13.905 1.370 1.00 0.00 O ATOM 26 CB ALA A 2 11.067 14.262 -0.380 1.00 0.00 C ATOM 0 H ALA A 2 10.196 16.219 2.110 1.00 0.00 H new ATOM 0 HA ALA A 2 9.788 15.982 -0.149 1.00 0.00 H new ATOM 0 HB1 ALA A 2 10.762 14.079 -1.410 1.00 0.00 H new ATOM 0 HB2 ALA A 2 11.985 14.849 -0.372 1.00 0.00 H new ATOM 0 HB3 ALA A 2 11.241 13.310 0.121 1.00 0.00 H new ATOM 32 N ALA A 3 8.205 13.842 -0.823 1.00 0.00 N ATOM 33 CA ALA A 3 6.952 13.039 -0.902 1.00 0.00 C ATOM 34 C ALA A 3 7.176 11.674 -0.246 1.00 0.00 C ATOM 35 O ALA A 3 8.296 11.256 -0.028 1.00 0.00 O ATOM 36 CB ALA A 3 6.566 12.842 -2.371 1.00 0.00 C ATOM 0 H ALA A 3 8.635 14.066 -1.721 1.00 0.00 H new ATOM 0 HA ALA A 3 6.151 13.564 -0.381 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.650 12.255 -2.431 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.406 13.814 -2.838 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.368 12.317 -2.891 1.00 0.00 H new ATOM 42 N VAL A 4 6.119 10.976 0.073 1.00 0.00 N ATOM 43 CA VAL A 4 6.270 9.640 0.715 1.00 0.00 C ATOM 44 C VAL A 4 5.179 8.701 0.197 1.00 0.00 C ATOM 45 O VAL A 4 4.040 8.770 0.613 1.00 0.00 O ATOM 46 CB VAL A 4 6.133 9.785 2.233 1.00 0.00 C ATOM 47 CG1 VAL A 4 6.829 8.610 2.926 1.00 0.00 C ATOM 48 CG2 VAL A 4 6.783 11.095 2.682 1.00 0.00 C ATOM 0 H VAL A 4 5.156 11.275 -0.084 1.00 0.00 H new ATOM 0 HA VAL A 4 7.251 9.230 0.474 1.00 0.00 H new ATOM 0 HB VAL A 4 5.076 9.791 2.501 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.731 8.715 4.006 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.367 7.675 2.609 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.885 8.603 2.657 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.685 11.198 3.763 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.839 11.088 2.412 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.288 11.933 2.192 1.00 0.00 H new ATOM 58 N SER A 5 5.515 7.825 -0.711 1.00 0.00 N ATOM 59 CA SER A 5 4.493 6.887 -1.253 1.00 0.00 C ATOM 60 C SER A 5 5.057 5.465 -1.274 1.00 0.00 C ATOM 61 O SER A 5 6.186 5.229 -0.894 1.00 0.00 O ATOM 62 CB SER A 5 4.120 7.307 -2.674 1.00 0.00 C ATOM 63 OG SER A 5 2.713 7.207 -2.839 1.00 0.00 O ATOM 0 H SER A 5 6.452 7.719 -1.100 1.00 0.00 H new ATOM 0 HA SER A 5 3.607 6.914 -0.619 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.448 8.330 -2.861 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.629 6.671 -3.399 1.00 0.00 H new ATOM 0 HG SER A 5 2.470 7.477 -3.749 1.00 0.00 H new ATOM 69 N VAL A 6 4.277 4.514 -1.715 1.00 0.00 N ATOM 70 CA VAL A 6 4.768 3.107 -1.759 1.00 0.00 C ATOM 71 C VAL A 6 5.040 2.698 -3.204 1.00 0.00 C ATOM 72 O VAL A 6 5.207 1.536 -3.518 1.00 0.00 O ATOM 73 CB VAL A 6 3.706 2.185 -1.168 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.242 0.753 -1.104 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.341 2.660 0.240 1.00 0.00 C ATOM 0 H VAL A 6 3.322 4.651 -2.046 1.00 0.00 H new ATOM 0 HA VAL A 6 5.690 3.029 -1.183 1.00 0.00 H new ATOM 0 HB VAL A 6 2.818 2.208 -1.800 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.480 0.098 -0.681 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.495 0.414 -2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.133 0.726 -0.477 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.582 2.001 0.661 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.229 2.642 0.872 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.951 3.677 0.191 1.00 0.00 H new ATOM 85 N ASP A 7 5.091 3.656 -4.072 1.00 0.00 N ATOM 86 CA ASP A 7 5.356 3.372 -5.514 1.00 0.00 C ATOM 87 C ASP A 7 4.624 2.096 -5.939 1.00 0.00 C ATOM 88 O ASP A 7 5.129 1.001 -5.788 1.00 0.00 O ATOM 89 CB ASP A 7 6.860 3.190 -5.730 1.00 0.00 C ATOM 90 CG ASP A 7 7.130 2.865 -7.201 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.592 1.881 -7.678 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.870 3.609 -7.825 1.00 0.00 O ATOM 0 H ASP A 7 4.959 4.642 -3.848 1.00 0.00 H new ATOM 0 HA ASP A 7 4.997 4.208 -6.114 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.391 4.098 -5.444 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.235 2.387 -5.095 1.00 0.00 H new ATOM 97 N CYS A 8 3.440 2.225 -6.476 1.00 0.00 N ATOM 98 CA CYS A 8 2.685 1.016 -6.912 1.00 0.00 C ATOM 99 C CYS A 8 2.725 0.910 -8.440 1.00 0.00 C ATOM 100 O CYS A 8 1.794 0.435 -9.060 1.00 0.00 O ATOM 101 CB CYS A 8 1.228 1.122 -6.449 1.00 0.00 C ATOM 102 SG CYS A 8 1.178 1.556 -4.692 1.00 0.00 S ATOM 0 H CYS A 8 2.964 3.114 -6.631 1.00 0.00 H new ATOM 0 HA CYS A 8 3.142 0.130 -6.472 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.704 1.877 -7.035 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.714 0.175 -6.615 1.00 0.00 H new ATOM 107 N SER A 9 3.790 1.354 -9.053 1.00 0.00 N ATOM 108 CA SER A 9 3.874 1.279 -10.542 1.00 0.00 C ATOM 109 C SER A 9 4.149 -0.159 -10.981 1.00 0.00 C ATOM 110 O SER A 9 4.217 -0.462 -12.155 1.00 0.00 O ATOM 111 CB SER A 9 4.996 2.191 -11.040 1.00 0.00 C ATOM 112 OG SER A 9 4.450 3.453 -11.399 1.00 0.00 O ATOM 0 H SER A 9 4.602 1.763 -8.591 1.00 0.00 H new ATOM 0 HA SER A 9 2.925 1.605 -10.967 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.751 2.316 -10.263 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.494 1.739 -11.898 1.00 0.00 H new ATOM 0 HG SER A 9 5.167 4.041 -11.717 1.00 0.00 H new ATOM 118 N GLU A 10 4.290 -1.046 -10.044 1.00 0.00 N ATOM 119 CA GLU A 10 4.543 -2.474 -10.389 1.00 0.00 C ATOM 120 C GLU A 10 3.389 -3.318 -9.852 1.00 0.00 C ATOM 121 O GLU A 10 3.563 -4.450 -9.446 1.00 0.00 O ATOM 122 CB GLU A 10 5.855 -2.935 -9.748 1.00 0.00 C ATOM 123 CG GLU A 10 7.036 -2.345 -10.520 1.00 0.00 C ATOM 124 CD GLU A 10 7.421 -0.998 -9.909 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.538 -0.324 -9.404 1.00 0.00 O ATOM 126 OE2 GLU A 10 8.593 -0.663 -9.954 1.00 0.00 O ATOM 0 H GLU A 10 4.241 -0.846 -9.045 1.00 0.00 H new ATOM 0 HA GLU A 10 4.617 -2.587 -11.471 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.894 -2.618 -8.706 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.911 -4.024 -9.753 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.885 -3.028 -10.486 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.771 -2.218 -11.570 1.00 0.00 H new ATOM 133 N TYR A 11 2.211 -2.759 -9.833 1.00 0.00 N ATOM 134 CA TYR A 11 1.035 -3.485 -9.314 1.00 0.00 C ATOM 135 C TYR A 11 -0.062 -3.468 -10.385 1.00 0.00 C ATOM 136 O TYR A 11 0.018 -2.715 -11.335 1.00 0.00 O ATOM 137 CB TYR A 11 0.592 -2.772 -8.029 1.00 0.00 C ATOM 138 CG TYR A 11 1.562 -3.154 -6.936 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.341 -4.297 -6.158 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.705 -2.378 -6.728 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.269 -4.660 -5.172 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.627 -2.735 -5.740 1.00 0.00 C ATOM 143 CZ TYR A 11 3.410 -3.878 -4.964 1.00 0.00 C ATOM 144 OH TYR A 11 4.326 -4.237 -3.999 1.00 0.00 O ATOM 0 H TYR A 11 2.018 -1.813 -10.163 1.00 0.00 H new ATOM 0 HA TYR A 11 1.259 -4.527 -9.085 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.585 -1.692 -8.174 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.423 -3.064 -7.759 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.458 -4.898 -6.317 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.877 -1.500 -7.332 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.103 -5.543 -4.573 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.506 -2.129 -5.576 1.00 0.00 H new ATOM 0 HH TYR A 11 4.895 -4.958 -4.340 1.00 0.00 H new ATOM 154 N PRO A 12 -1.041 -4.314 -10.215 1.00 0.00 N ATOM 155 CA PRO A 12 -1.131 -5.218 -9.064 1.00 0.00 C ATOM 156 C PRO A 12 -0.325 -6.499 -9.283 1.00 0.00 C ATOM 157 O PRO A 12 -0.064 -6.911 -10.396 1.00 0.00 O ATOM 158 CB PRO A 12 -2.630 -5.515 -8.967 1.00 0.00 C ATOM 159 CG PRO A 12 -3.233 -5.217 -10.367 1.00 0.00 C ATOM 160 CD PRO A 12 -2.159 -4.448 -11.162 1.00 0.00 C ATOM 0 HA PRO A 12 -0.720 -4.781 -8.154 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.802 -6.554 -8.684 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.099 -4.895 -8.203 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.502 -6.142 -10.877 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.144 -4.626 -10.277 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.860 -4.992 -12.058 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.525 -3.474 -11.488 1.00 0.00 H new ATOM 168 N LYS A 13 0.066 -7.125 -8.208 1.00 0.00 N ATOM 169 CA LYS A 13 0.855 -8.381 -8.297 1.00 0.00 C ATOM 170 C LYS A 13 -0.064 -9.568 -7.996 1.00 0.00 C ATOM 171 O LYS A 13 -0.971 -9.455 -7.196 1.00 0.00 O ATOM 172 CB LYS A 13 1.976 -8.332 -7.260 1.00 0.00 C ATOM 173 CG LYS A 13 3.333 -8.428 -7.960 1.00 0.00 C ATOM 174 CD LYS A 13 4.425 -8.724 -6.929 1.00 0.00 C ATOM 175 CE LYS A 13 5.647 -7.850 -7.216 1.00 0.00 C ATOM 176 NZ LYS A 13 6.880 -8.559 -6.773 1.00 0.00 N ATOM 0 H LYS A 13 -0.132 -6.813 -7.257 1.00 0.00 H new ATOM 0 HA LYS A 13 1.279 -8.490 -9.295 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.916 -7.405 -6.689 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.864 -9.152 -6.550 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.309 -9.214 -8.715 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.552 -7.495 -8.479 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.053 -8.529 -5.923 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.701 -9.778 -6.968 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.706 -7.627 -8.281 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.556 -6.897 -6.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.711 -7.965 -6.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.823 -8.750 -5.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.968 -9.458 -7.289 1.00 0.00 H new ATOM 190 N PRO A 14 0.192 -10.675 -8.648 1.00 0.00 N ATOM 191 CA PRO A 14 -0.606 -11.904 -8.470 1.00 0.00 C ATOM 192 C PRO A 14 -0.218 -12.629 -7.177 1.00 0.00 C ATOM 193 O PRO A 14 -0.583 -13.765 -6.953 1.00 0.00 O ATOM 194 CB PRO A 14 -0.253 -12.740 -9.701 1.00 0.00 C ATOM 195 CG PRO A 14 1.114 -12.219 -10.204 1.00 0.00 C ATOM 196 CD PRO A 14 1.287 -10.800 -9.636 1.00 0.00 C ATOM 0 HA PRO A 14 -1.675 -11.709 -8.385 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.196 -13.799 -9.448 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.016 -12.637 -10.473 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.922 -12.870 -9.870 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.145 -12.205 -11.293 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.263 -10.673 -9.168 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.208 -10.045 -10.418 1.00 0.00 H new ATOM 204 N ALA A 15 0.512 -11.971 -6.324 1.00 0.00 N ATOM 205 CA ALA A 15 0.928 -12.598 -5.037 1.00 0.00 C ATOM 206 C ALA A 15 1.501 -11.515 -4.119 1.00 0.00 C ATOM 207 O ALA A 15 2.430 -10.818 -4.475 1.00 0.00 O ATOM 208 CB ALA A 15 1.994 -13.663 -5.307 1.00 0.00 C ATOM 0 H ALA A 15 0.843 -11.016 -6.463 1.00 0.00 H new ATOM 0 HA ALA A 15 0.068 -13.068 -4.559 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.298 -14.121 -4.366 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.585 -14.428 -5.967 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.859 -13.200 -5.781 1.00 0.00 H new ATOM 214 N CYS A 16 0.949 -11.355 -2.946 1.00 0.00 N ATOM 215 CA CYS A 16 1.464 -10.302 -2.023 1.00 0.00 C ATOM 216 C CYS A 16 2.484 -10.898 -1.055 1.00 0.00 C ATOM 217 O CYS A 16 2.257 -11.925 -0.446 1.00 0.00 O ATOM 218 CB CYS A 16 0.299 -9.699 -1.230 1.00 0.00 C ATOM 219 SG CYS A 16 -0.768 -8.775 -2.359 1.00 0.00 S ATOM 0 H CYS A 16 0.168 -11.905 -2.588 1.00 0.00 H new ATOM 0 HA CYS A 16 1.948 -9.524 -2.613 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.269 -10.488 -0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.677 -9.042 -0.447 1.00 0.00 H new ATOM 224 N THR A 17 3.608 -10.249 -0.901 1.00 0.00 N ATOM 225 CA THR A 17 4.642 -10.763 0.036 1.00 0.00 C ATOM 226 C THR A 17 3.975 -11.067 1.378 1.00 0.00 C ATOM 227 O THR A 17 2.798 -10.825 1.559 1.00 0.00 O ATOM 228 CB THR A 17 5.732 -9.703 0.224 1.00 0.00 C ATOM 229 OG1 THR A 17 5.145 -8.504 0.710 1.00 0.00 O ATOM 230 CG2 THR A 17 6.417 -9.431 -1.117 1.00 0.00 C ATOM 0 H THR A 17 3.852 -9.385 -1.385 1.00 0.00 H new ATOM 0 HA THR A 17 5.096 -11.670 -0.364 1.00 0.00 H new ATOM 0 HB THR A 17 6.470 -10.063 0.941 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.841 -7.825 0.833 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.192 -8.677 -0.983 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.867 -10.352 -1.489 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.681 -9.071 -1.835 1.00 0.00 H new ATOM 238 N LEU A 18 4.703 -11.598 2.319 1.00 0.00 N ATOM 239 CA LEU A 18 4.083 -11.915 3.634 1.00 0.00 C ATOM 240 C LEU A 18 4.702 -11.042 4.726 1.00 0.00 C ATOM 241 O LEU A 18 4.450 -11.231 5.899 1.00 0.00 O ATOM 242 CB LEU A 18 4.316 -13.390 3.964 1.00 0.00 C ATOM 243 CG LEU A 18 3.216 -14.233 3.320 1.00 0.00 C ATOM 244 CD1 LEU A 18 3.404 -15.702 3.705 1.00 0.00 C ATOM 245 CD2 LEU A 18 1.852 -13.747 3.816 1.00 0.00 C ATOM 0 H LEU A 18 5.694 -11.825 2.236 1.00 0.00 H new ATOM 0 HA LEU A 18 3.012 -11.717 3.583 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.293 -13.706 3.598 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.317 -13.537 5.044 1.00 0.00 H new ATOM 0 HG LEU A 18 3.269 -14.134 2.236 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.619 -16.302 3.245 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.377 -16.048 3.356 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.350 -15.804 4.789 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.064 -14.346 3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.802 -13.848 4.900 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.717 -12.700 3.543 1.00 0.00 H new ATOM 257 N GLU A 19 5.502 -10.080 4.353 1.00 0.00 N ATOM 258 CA GLU A 19 6.121 -9.194 5.379 1.00 0.00 C ATOM 259 C GLU A 19 5.004 -8.437 6.101 1.00 0.00 C ATOM 260 O GLU A 19 3.836 -8.706 5.898 1.00 0.00 O ATOM 261 CB GLU A 19 7.074 -8.199 4.706 1.00 0.00 C ATOM 262 CG GLU A 19 7.748 -8.854 3.495 1.00 0.00 C ATOM 263 CD GLU A 19 8.243 -10.250 3.875 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.717 -10.406 4.989 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.143 -11.139 3.045 1.00 0.00 O ATOM 0 H GLU A 19 5.753 -9.870 3.387 1.00 0.00 H new ATOM 0 HA GLU A 19 6.690 -9.791 6.092 1.00 0.00 H new ATOM 0 HB2 GLU A 19 6.524 -7.312 4.391 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.830 -7.868 5.418 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.043 -8.920 2.666 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.583 -8.241 3.155 1.00 0.00 H new ATOM 272 N TYR A 20 5.336 -7.494 6.943 1.00 0.00 N ATOM 273 CA TYR A 20 4.259 -6.746 7.657 1.00 0.00 C ATOM 274 C TYR A 20 4.478 -5.238 7.535 1.00 0.00 C ATOM 275 O TYR A 20 4.988 -4.597 8.432 1.00 0.00 O ATOM 276 CB TYR A 20 4.237 -7.136 9.135 1.00 0.00 C ATOM 277 CG TYR A 20 2.992 -6.568 9.777 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.761 -6.645 9.110 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.069 -5.955 11.033 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.610 -6.112 9.700 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.915 -5.420 11.622 1.00 0.00 C ATOM 282 CZ TYR A 20 0.686 -5.499 10.956 1.00 0.00 C ATOM 283 OH TYR A 20 -0.448 -4.972 11.538 1.00 0.00 O ATOM 0 H TYR A 20 6.291 -7.212 7.165 1.00 0.00 H new ATOM 0 HA TYR A 20 3.305 -7.005 7.198 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.252 -8.221 9.238 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.126 -6.756 9.638 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.701 -7.116 8.140 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.017 -5.894 11.548 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.338 -6.174 9.186 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.974 -4.946 12.591 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.219 -4.585 12.409 1.00 0.00 H new ATOM 293 N ARG A 21 4.072 -4.667 6.438 1.00 0.00 N ATOM 294 CA ARG A 21 4.221 -3.196 6.251 1.00 0.00 C ATOM 295 C ARG A 21 2.825 -2.559 6.272 1.00 0.00 C ATOM 296 O ARG A 21 2.213 -2.369 5.241 1.00 0.00 O ATOM 297 CB ARG A 21 4.894 -2.917 4.904 1.00 0.00 C ATOM 298 CG ARG A 21 6.226 -3.669 4.832 1.00 0.00 C ATOM 299 CD ARG A 21 7.026 -3.410 6.109 1.00 0.00 C ATOM 300 NE ARG A 21 8.476 -3.631 5.842 1.00 0.00 N ATOM 301 CZ ARG A 21 9.367 -2.849 6.388 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.330 -2.613 7.671 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.295 -2.303 5.650 1.00 0.00 N ATOM 0 H ARG A 21 3.640 -5.159 5.656 1.00 0.00 H new ATOM 0 HA ARG A 21 4.835 -2.776 7.048 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.243 -3.231 4.088 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.062 -1.847 4.784 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.047 -4.738 4.713 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.794 -3.342 3.961 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.860 -2.389 6.454 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.687 -4.074 6.904 1.00 0.00 H new ATOM 0 HE ARG A 21 8.772 -4.393 5.232 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.605 -3.040 8.247 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.026 -2.002 8.097 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.324 -2.488 4.647 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.992 -1.692 6.076 1.00 0.00 H new ATOM 317 N PRO A 22 2.354 -2.261 7.451 1.00 0.00 N ATOM 318 CA PRO A 22 1.016 -1.675 7.633 1.00 0.00 C ATOM 319 C PRO A 22 0.965 -0.248 7.096 1.00 0.00 C ATOM 320 O PRO A 22 1.333 0.685 7.774 1.00 0.00 O ATOM 321 CB PRO A 22 0.803 -1.719 9.153 1.00 0.00 C ATOM 322 CG PRO A 22 2.211 -1.825 9.782 1.00 0.00 C ATOM 323 CD PRO A 22 3.116 -2.446 8.702 1.00 0.00 C ATOM 0 HA PRO A 22 0.238 -2.212 7.090 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.288 -0.823 9.500 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.185 -2.572 9.435 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.579 -0.844 10.081 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.192 -2.445 10.678 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.084 -1.948 8.657 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.309 -3.500 8.900 1.00 0.00 H new ATOM 331 N LEU A 23 0.505 -0.062 5.879 1.00 0.00 N ATOM 332 CA LEU A 23 0.442 1.313 5.339 1.00 0.00 C ATOM 333 C LEU A 23 -0.981 1.826 5.506 1.00 0.00 C ATOM 334 O LEU A 23 -1.924 1.256 4.993 1.00 0.00 O ATOM 335 CB LEU A 23 0.816 1.302 3.858 1.00 0.00 C ATOM 336 CG LEU A 23 1.890 0.241 3.606 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.792 -0.240 2.168 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.272 0.841 3.850 1.00 0.00 C ATOM 0 H LEU A 23 0.178 -0.798 5.253 1.00 0.00 H new ATOM 0 HA LEU A 23 1.140 1.959 5.872 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.065 1.093 3.252 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.183 2.284 3.558 1.00 0.00 H new ATOM 0 HG LEU A 23 1.738 -0.599 4.284 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.555 -0.996 1.984 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.806 -0.671 1.995 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.944 0.601 1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.035 0.083 3.670 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.428 1.681 3.174 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.341 1.188 4.881 1.00 0.00 H new ATOM 350 N CYS A 24 -1.146 2.893 6.232 1.00 0.00 N ATOM 351 CA CYS A 24 -2.513 3.434 6.438 1.00 0.00 C ATOM 352 C CYS A 24 -2.869 4.302 5.245 1.00 0.00 C ATOM 353 O CYS A 24 -2.272 5.334 5.015 1.00 0.00 O ATOM 354 CB CYS A 24 -2.540 4.246 7.730 1.00 0.00 C ATOM 355 SG CYS A 24 -2.534 3.105 9.100 1.00 0.00 S ATOM 0 H CYS A 24 -0.396 3.412 6.690 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.242 2.628 6.523 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.676 4.908 7.782 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.428 4.878 7.764 1.00 0.00 H new ATOM 360 N GLY A 25 -3.817 3.876 4.463 1.00 0.00 N ATOM 361 CA GLY A 25 -4.187 4.663 3.269 1.00 0.00 C ATOM 362 C GLY A 25 -4.539 6.093 3.689 1.00 0.00 C ATOM 363 O GLY A 25 -4.226 6.529 4.780 1.00 0.00 O ATOM 0 H GLY A 25 -4.349 3.017 4.603 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.361 4.674 2.558 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.036 4.201 2.765 1.00 0.00 H new ATOM 367 N SER A 26 -5.211 6.819 2.839 1.00 0.00 N ATOM 368 CA SER A 26 -5.607 8.210 3.198 1.00 0.00 C ATOM 369 C SER A 26 -6.985 8.173 3.863 1.00 0.00 C ATOM 370 O SER A 26 -7.437 9.146 4.435 1.00 0.00 O ATOM 371 CB SER A 26 -5.681 9.071 1.935 1.00 0.00 C ATOM 372 OG SER A 26 -6.310 8.331 0.897 1.00 0.00 O ATOM 0 H SER A 26 -5.503 6.510 1.912 1.00 0.00 H new ATOM 0 HA SER A 26 -4.870 8.636 3.879 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.241 9.985 2.136 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.680 9.372 1.627 1.00 0.00 H new ATOM 0 HG SER A 26 -5.638 7.799 0.421 1.00 0.00 H new ATOM 378 N ASP A 27 -7.664 7.058 3.783 1.00 0.00 N ATOM 379 CA ASP A 27 -9.017 6.959 4.401 1.00 0.00 C ATOM 380 C ASP A 27 -8.940 6.151 5.699 1.00 0.00 C ATOM 381 O ASP A 27 -9.948 5.783 6.265 1.00 0.00 O ATOM 382 CB ASP A 27 -9.973 6.270 3.425 1.00 0.00 C ATOM 383 CG ASP A 27 -9.562 4.806 3.256 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.528 4.568 2.652 1.00 0.00 O ATOM 385 OD2 ASP A 27 -10.286 3.948 3.731 1.00 0.00 O ATOM 0 H ASP A 27 -7.338 6.212 3.316 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.383 7.961 4.626 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.996 6.331 3.797 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.954 6.778 2.461 1.00 0.00 H new ATOM 390 N ASN A 28 -7.752 5.880 6.175 1.00 0.00 N ATOM 391 CA ASN A 28 -7.597 5.104 7.443 1.00 0.00 C ATOM 392 C ASN A 28 -7.750 3.604 7.173 1.00 0.00 C ATOM 393 O ASN A 28 -8.252 2.867 7.999 1.00 0.00 O ATOM 394 CB ASN A 28 -8.656 5.541 8.461 1.00 0.00 C ATOM 395 CG ASN A 28 -8.253 5.057 9.856 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.098 5.132 10.226 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.161 4.559 10.650 1.00 0.00 N ATOM 0 H ASN A 28 -6.876 6.165 5.737 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.602 5.299 7.844 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.755 6.626 8.456 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.629 5.131 8.189 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.901 4.233 11.581 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.131 4.496 10.340 1.00 0.00 H new ATOM 404 N LYS A 29 -7.312 3.137 6.034 1.00 0.00 N ATOM 405 CA LYS A 29 -7.429 1.679 5.740 1.00 0.00 C ATOM 406 C LYS A 29 -6.065 1.018 5.949 1.00 0.00 C ATOM 407 O LYS A 29 -5.138 1.235 5.197 1.00 0.00 O ATOM 408 CB LYS A 29 -7.883 1.475 4.294 1.00 0.00 C ATOM 409 CG LYS A 29 -8.858 0.297 4.236 1.00 0.00 C ATOM 410 CD LYS A 29 -9.105 -0.096 2.779 1.00 0.00 C ATOM 411 CE LYS A 29 -9.839 -1.438 2.734 1.00 0.00 C ATOM 412 NZ LYS A 29 -8.860 -2.546 2.920 1.00 0.00 N ATOM 0 H LYS A 29 -6.881 3.698 5.299 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.164 1.229 6.408 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.363 2.379 3.920 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.022 1.283 3.653 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.452 -0.551 4.788 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.799 0.568 4.714 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.696 0.671 2.279 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.158 -0.168 2.244 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.599 -1.475 3.514 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.355 -1.551 1.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.309 -3.451 2.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.037 -2.389 2.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.550 -2.573 3.912 1.00 0.00 H new ATOM 426 N THR A 30 -5.927 0.228 6.978 1.00 0.00 N ATOM 427 CA THR A 30 -4.611 -0.419 7.243 1.00 0.00 C ATOM 428 C THR A 30 -4.390 -1.617 6.318 1.00 0.00 C ATOM 429 O THR A 30 -5.180 -2.540 6.272 1.00 0.00 O ATOM 430 CB THR A 30 -4.555 -0.904 8.690 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.919 0.157 9.563 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.131 -1.369 9.007 1.00 0.00 C ATOM 0 H THR A 30 -6.666 0.003 7.645 1.00 0.00 H new ATOM 0 HA THR A 30 -3.832 0.321 7.060 1.00 0.00 H new ATOM 0 HB THR A 30 -5.250 -1.733 8.828 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.715 1.016 9.137 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.083 -1.717 10.039 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.856 -2.183 8.336 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.438 -0.538 8.872 1.00 0.00 H new ATOM 440 N TYR A 31 -3.297 -1.619 5.608 1.00 0.00 N ATOM 441 CA TYR A 31 -2.977 -2.766 4.712 1.00 0.00 C ATOM 442 C TYR A 31 -1.807 -3.524 5.336 1.00 0.00 C ATOM 443 O TYR A 31 -0.767 -2.954 5.583 1.00 0.00 O ATOM 444 CB TYR A 31 -2.606 -2.232 3.328 1.00 0.00 C ATOM 445 CG TYR A 31 -3.875 -2.031 2.537 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.404 -3.083 1.781 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.531 -0.796 2.576 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.589 -2.898 1.059 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.718 -0.612 1.857 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.247 -1.662 1.098 1.00 0.00 C ATOM 451 OH TYR A 31 -7.417 -1.479 0.390 1.00 0.00 O ATOM 0 H TYR A 31 -2.606 -0.869 5.610 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.830 -3.435 4.599 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.063 -1.291 3.418 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -1.947 -2.933 2.816 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.898 -4.037 1.755 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.122 0.015 3.160 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.996 -3.708 0.472 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.226 0.341 1.888 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.774 -2.350 0.117 1.00 0.00 H new ATOM 461 N GLY A 32 -1.984 -4.793 5.628 1.00 0.00 N ATOM 462 CA GLY A 32 -0.896 -5.577 6.290 1.00 0.00 C ATOM 463 C GLY A 32 0.470 -5.140 5.776 1.00 0.00 C ATOM 464 O GLY A 32 1.292 -4.647 6.524 1.00 0.00 O ATOM 0 H GLY A 32 -2.837 -5.318 5.435 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.946 -5.438 7.370 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.039 -6.641 6.099 1.00 0.00 H new ATOM 468 N ASN A 33 0.720 -5.289 4.511 1.00 0.00 N ATOM 469 CA ASN A 33 2.036 -4.846 3.979 1.00 0.00 C ATOM 470 C ASN A 33 1.835 -4.003 2.734 1.00 0.00 C ATOM 471 O ASN A 33 0.797 -3.410 2.517 1.00 0.00 O ATOM 472 CB ASN A 33 2.956 -6.031 3.653 1.00 0.00 C ATOM 473 CG ASN A 33 2.522 -6.720 2.371 1.00 0.00 C ATOM 474 OD1 ASN A 33 2.701 -6.205 1.289 1.00 0.00 O ATOM 475 ND2 ASN A 33 1.964 -7.879 2.448 1.00 0.00 N ATOM 0 H ASN A 33 0.080 -5.693 3.827 1.00 0.00 H new ATOM 0 HA ASN A 33 2.518 -4.254 4.757 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.983 -5.681 3.552 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.941 -6.745 4.477 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.673 -8.362 1.598 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.813 -8.313 3.359 1.00 0.00 H new ATOM 482 N LYS A 34 2.846 -3.925 1.942 1.00 0.00 N ATOM 483 CA LYS A 34 2.788 -3.105 0.719 1.00 0.00 C ATOM 484 C LYS A 34 1.878 -3.726 -0.358 1.00 0.00 C ATOM 485 O LYS A 34 0.901 -3.136 -0.737 1.00 0.00 O ATOM 486 CB LYS A 34 4.204 -2.947 0.182 1.00 0.00 C ATOM 487 CG LYS A 34 4.897 -4.308 0.063 1.00 0.00 C ATOM 488 CD LYS A 34 5.029 -4.677 -1.415 1.00 0.00 C ATOM 489 CE LYS A 34 6.281 -4.030 -2.010 1.00 0.00 C ATOM 490 NZ LYS A 34 6.396 -2.621 -1.536 1.00 0.00 N ATOM 0 H LYS A 34 3.733 -4.406 2.092 1.00 0.00 H new ATOM 0 HA LYS A 34 2.359 -2.135 0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.175 -2.462 -0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.778 -2.298 0.844 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.881 -4.271 0.530 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.323 -5.069 0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.084 -5.760 -1.524 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.145 -4.346 -1.961 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.167 -4.595 -1.719 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.231 -4.054 -3.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.210 -2.165 -1.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.527 -2.102 -1.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.531 -2.612 -0.505 1.00 0.00 H new ATOM 504 N CYS A 35 2.185 -4.887 -0.880 1.00 0.00 N ATOM 505 CA CYS A 35 1.314 -5.465 -1.949 1.00 0.00 C ATOM 506 C CYS A 35 -0.162 -5.296 -1.585 1.00 0.00 C ATOM 507 O CYS A 35 -1.021 -5.250 -2.443 1.00 0.00 O ATOM 508 CB CYS A 35 1.621 -6.950 -2.126 1.00 0.00 C ATOM 509 SG CYS A 35 0.524 -7.626 -3.399 1.00 0.00 S ATOM 0 H CYS A 35 2.991 -5.454 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 35 1.516 -4.936 -2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.663 -7.088 -2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.478 -7.480 -1.184 1.00 0.00 H new ATOM 514 N ASN A 36 -0.463 -5.201 -0.323 1.00 0.00 N ATOM 515 CA ASN A 36 -1.883 -5.035 0.090 1.00 0.00 C ATOM 516 C ASN A 36 -2.285 -3.567 -0.080 1.00 0.00 C ATOM 517 O ASN A 36 -3.354 -3.258 -0.569 1.00 0.00 O ATOM 518 CB ASN A 36 -2.037 -5.455 1.551 1.00 0.00 C ATOM 519 CG ASN A 36 -1.090 -6.618 1.827 1.00 0.00 C ATOM 520 OD1 ASN A 36 0.081 -6.418 2.028 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.547 -7.833 1.836 1.00 0.00 N ATOM 0 H ASN A 36 0.212 -5.231 0.441 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.528 -5.659 -0.529 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.810 -4.618 2.211 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.067 -5.750 1.753 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.915 -8.614 2.013 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.538 -8.007 1.666 1.00 0.00 H new ATOM 528 N PHE A 37 -1.432 -2.659 0.317 1.00 0.00 N ATOM 529 CA PHE A 37 -1.761 -1.210 0.174 1.00 0.00 C ATOM 530 C PHE A 37 -1.778 -0.824 -1.299 1.00 0.00 C ATOM 531 O PHE A 37 -2.686 -0.183 -1.790 1.00 0.00 O ATOM 532 CB PHE A 37 -0.701 -0.362 0.881 1.00 0.00 C ATOM 533 CG PHE A 37 -1.101 1.076 0.787 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.350 1.513 1.215 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.207 1.955 0.201 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.711 2.858 1.052 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.550 3.299 0.037 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.808 3.754 0.460 1.00 0.00 C ATOM 0 H PHE A 37 -0.523 -2.858 0.734 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.740 -1.033 0.619 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.611 -0.662 1.925 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.275 -0.514 0.420 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.040 0.819 1.671 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.758 1.601 -0.130 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.680 3.203 1.381 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.151 3.986 -0.414 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.081 4.791 0.330 1.00 0.00 H new ATOM 548 N CYS A 38 -0.759 -1.205 -1.990 1.00 0.00 N ATOM 549 CA CYS A 38 -0.651 -0.871 -3.438 1.00 0.00 C ATOM 550 C CYS A 38 -1.783 -1.541 -4.198 1.00 0.00 C ATOM 551 O CYS A 38 -2.303 -0.990 -5.140 1.00 0.00 O ATOM 552 CB CYS A 38 0.694 -1.350 -3.992 1.00 0.00 C ATOM 553 SG CYS A 38 1.942 -0.062 -3.752 1.00 0.00 S ATOM 0 H CYS A 38 0.022 -1.743 -1.615 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.718 0.210 -3.559 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.001 -2.266 -3.488 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.599 -1.586 -5.052 1.00 0.00 H new ATOM 558 N ASN A 39 -2.184 -2.715 -3.802 1.00 0.00 N ATOM 559 CA ASN A 39 -3.305 -3.366 -4.523 1.00 0.00 C ATOM 560 C ASN A 39 -4.509 -2.433 -4.431 1.00 0.00 C ATOM 561 O ASN A 39 -5.196 -2.193 -5.398 1.00 0.00 O ATOM 562 CB ASN A 39 -3.632 -4.713 -3.878 1.00 0.00 C ATOM 563 CG ASN A 39 -2.780 -5.803 -4.527 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.427 -5.704 -5.685 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.432 -6.846 -3.827 1.00 0.00 N ATOM 0 H ASN A 39 -1.791 -3.243 -3.023 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.039 -3.548 -5.564 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.437 -4.673 -2.806 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.691 -4.941 -4.001 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.863 -7.579 -4.252 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.728 -6.930 -2.855 1.00 0.00 H new ATOM 572 N ALA A 40 -4.745 -1.875 -3.273 1.00 0.00 N ATOM 573 CA ALA A 40 -5.882 -0.926 -3.123 1.00 0.00 C ATOM 574 C ALA A 40 -5.615 0.282 -4.025 1.00 0.00 C ATOM 575 O ALA A 40 -6.519 0.950 -4.485 1.00 0.00 O ATOM 576 CB ALA A 40 -5.970 -0.471 -1.666 1.00 0.00 C ATOM 0 H ALA A 40 -4.199 -2.036 -2.427 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.820 -1.405 -3.403 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.802 0.224 -1.552 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.130 -1.337 -1.023 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.041 0.024 -1.383 1.00 0.00 H new ATOM 582 N VAL A 41 -4.365 0.551 -4.285 1.00 0.00 N ATOM 583 CA VAL A 41 -4.001 1.697 -5.168 1.00 0.00 C ATOM 584 C VAL A 41 -4.278 1.306 -6.621 1.00 0.00 C ATOM 585 O VAL A 41 -4.570 2.136 -7.459 1.00 0.00 O ATOM 586 CB VAL A 41 -2.505 1.998 -5.002 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.027 2.933 -6.116 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.264 2.659 -3.644 1.00 0.00 C ATOM 0 H VAL A 41 -3.573 0.022 -3.921 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.586 2.578 -4.902 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.948 1.063 -5.060 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.964 3.139 -5.987 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.190 2.459 -7.084 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.586 3.868 -6.071 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.202 2.872 -3.527 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.830 3.589 -3.587 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.589 1.987 -2.850 1.00 0.00 H new ATOM 598 N VAL A 42 -4.171 0.044 -6.924 1.00 0.00 N ATOM 599 CA VAL A 42 -4.402 -0.420 -8.323 1.00 0.00 C ATOM 600 C VAL A 42 -5.883 -0.756 -8.550 1.00 0.00 C ATOM 601 O VAL A 42 -6.340 -0.850 -9.671 1.00 0.00 O ATOM 602 CB VAL A 42 -3.541 -1.662 -8.573 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.166 -1.454 -7.941 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.196 -2.892 -7.948 1.00 0.00 C ATOM 0 H VAL A 42 -3.932 -0.692 -6.260 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.128 0.375 -9.016 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.442 -1.816 -9.647 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.548 -2.335 -8.116 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.689 -0.582 -8.387 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.279 -1.297 -6.868 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.575 -3.768 -8.132 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.302 -2.742 -6.874 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.180 -3.045 -8.391 1.00 0.00 H new ATOM 614 N GLU A 43 -6.635 -0.940 -7.500 1.00 0.00 N ATOM 615 CA GLU A 43 -8.070 -1.267 -7.658 1.00 0.00 C ATOM 616 C GLU A 43 -8.875 0.030 -7.674 1.00 0.00 C ATOM 617 O GLU A 43 -10.051 0.043 -7.980 1.00 0.00 O ATOM 618 CB GLU A 43 -8.517 -2.137 -6.485 1.00 0.00 C ATOM 619 CG GLU A 43 -7.923 -1.636 -5.194 1.00 0.00 C ATOM 620 CD GLU A 43 -9.026 -1.513 -4.141 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.794 -2.452 -4.005 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.085 -0.484 -3.491 1.00 0.00 O ATOM 0 H GLU A 43 -6.310 -0.876 -6.535 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.231 -1.808 -8.591 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.605 -2.133 -6.416 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.212 -3.170 -6.655 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.149 -2.321 -4.847 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.446 -0.669 -5.352 1.00 0.00 H new ATOM 629 N SER A 44 -8.246 1.121 -7.338 1.00 0.00 N ATOM 630 CA SER A 44 -8.967 2.425 -7.321 1.00 0.00 C ATOM 631 C SER A 44 -8.451 3.315 -8.454 1.00 0.00 C ATOM 632 O SER A 44 -8.508 4.524 -8.376 1.00 0.00 O ATOM 633 CB SER A 44 -8.721 3.118 -5.978 1.00 0.00 C ATOM 634 OG SER A 44 -7.344 3.452 -5.867 1.00 0.00 O ATOM 0 H SER A 44 -7.262 1.167 -7.074 1.00 0.00 H new ATOM 0 HA SER A 44 -10.035 2.252 -7.457 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.332 4.017 -5.902 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.015 2.463 -5.158 1.00 0.00 H new ATOM 0 HG SER A 44 -6.869 2.732 -5.402 1.00 0.00 H new ATOM 640 N ASN A 45 -7.945 2.729 -9.505 1.00 0.00 N ATOM 641 CA ASN A 45 -7.421 3.549 -10.635 1.00 0.00 C ATOM 642 C ASN A 45 -6.216 4.357 -10.149 1.00 0.00 C ATOM 643 O ASN A 45 -5.779 5.293 -10.789 1.00 0.00 O ATOM 644 CB ASN A 45 -8.511 4.502 -11.135 1.00 0.00 C ATOM 645 CG ASN A 45 -9.266 3.851 -12.290 1.00 0.00 C ATOM 646 OD1 ASN A 45 -10.481 3.868 -12.326 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.595 3.272 -13.242 1.00 0.00 N ATOM 0 H ASN A 45 -7.872 1.719 -9.630 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.120 2.894 -11.452 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.200 4.740 -10.325 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.065 5.442 -11.462 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.088 2.832 -14.019 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.576 3.258 -13.212 1.00 0.00 H new ATOM 654 N GLY A 46 -5.676 3.996 -9.016 1.00 0.00 N ATOM 655 CA GLY A 46 -4.499 4.728 -8.468 1.00 0.00 C ATOM 656 C GLY A 46 -4.939 6.076 -7.902 1.00 0.00 C ATOM 657 O GLY A 46 -4.151 6.990 -7.759 1.00 0.00 O ATOM 0 H GLY A 46 -6.003 3.219 -8.442 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.023 4.135 -7.687 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.757 4.878 -9.252 1.00 0.00 H new ATOM 661 N THR A 47 -6.189 6.198 -7.556 1.00 0.00 N ATOM 662 CA THR A 47 -6.682 7.475 -6.975 1.00 0.00 C ATOM 663 C THR A 47 -6.536 7.408 -5.453 1.00 0.00 C ATOM 664 O THR A 47 -6.766 8.373 -4.750 1.00 0.00 O ATOM 665 CB THR A 47 -8.156 7.665 -7.340 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.944 6.725 -6.623 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.344 7.449 -8.843 1.00 0.00 C ATOM 0 H THR A 47 -6.892 5.465 -7.651 1.00 0.00 H new ATOM 0 HA THR A 47 -6.105 8.312 -7.368 1.00 0.00 H new ATOM 0 HB THR A 47 -8.468 8.676 -7.079 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.937 5.866 -7.094 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.394 7.585 -9.102 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.739 8.170 -9.393 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.033 6.438 -9.107 1.00 0.00 H new ATOM 675 N LEU A 48 -6.160 6.266 -4.938 1.00 0.00 N ATOM 676 CA LEU A 48 -5.999 6.108 -3.480 1.00 0.00 C ATOM 677 C LEU A 48 -4.627 6.630 -3.053 1.00 0.00 C ATOM 678 O LEU A 48 -3.607 6.254 -3.596 1.00 0.00 O ATOM 679 CB LEU A 48 -6.123 4.612 -3.150 1.00 0.00 C ATOM 680 CG LEU A 48 -5.436 4.279 -1.820 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.374 4.619 -0.671 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.109 2.788 -1.785 1.00 0.00 C ATOM 0 H LEU A 48 -5.957 5.428 -5.483 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.763 6.674 -2.947 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.176 4.334 -3.098 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.677 4.022 -3.951 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.518 4.858 -1.724 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.889 4.384 0.276 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.616 5.681 -0.701 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.290 4.036 -0.764 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.620 2.545 -0.842 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.030 2.211 -1.876 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.443 2.542 -2.612 1.00 0.00 H new ATOM 694 N THR A 49 -4.601 7.460 -2.056 1.00 0.00 N ATOM 695 CA THR A 49 -3.310 7.982 -1.541 1.00 0.00 C ATOM 696 C THR A 49 -3.243 7.604 -0.071 1.00 0.00 C ATOM 697 O THR A 49 -4.255 7.363 0.549 1.00 0.00 O ATOM 698 CB THR A 49 -3.251 9.506 -1.684 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.672 10.109 -0.469 1.00 0.00 O ATOM 700 CG2 THR A 49 -4.167 9.959 -2.823 1.00 0.00 C ATOM 0 H THR A 49 -5.429 7.804 -1.569 1.00 0.00 H new ATOM 0 HA THR A 49 -2.474 7.563 -2.101 1.00 0.00 H new ATOM 0 HB THR A 49 -2.228 9.807 -1.908 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.634 11.084 -0.557 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.120 11.044 -2.918 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.843 9.498 -3.756 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.192 9.658 -2.607 1.00 0.00 H new ATOM 708 N LEU A 50 -2.086 7.518 0.507 1.00 0.00 N ATOM 709 CA LEU A 50 -2.050 7.125 1.925 1.00 0.00 C ATOM 710 C LEU A 50 -1.763 8.347 2.795 1.00 0.00 C ATOM 711 O LEU A 50 -1.485 9.423 2.305 1.00 0.00 O ATOM 712 CB LEU A 50 -1.012 5.995 2.088 1.00 0.00 C ATOM 713 CG LEU A 50 0.190 6.393 2.953 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.453 5.265 3.933 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.421 6.585 2.065 1.00 0.00 C ATOM 0 H LEU A 50 -1.184 7.699 0.067 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.014 6.739 2.257 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.498 5.126 2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.657 5.693 1.103 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.016 7.324 3.482 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.305 5.521 4.563 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.427 5.113 4.558 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.671 4.349 3.384 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.274 6.868 2.682 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.643 5.654 1.544 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.224 7.371 1.335 1.00 0.00 H new ATOM 727 N SER A 51 -1.860 8.193 4.085 1.00 0.00 N ATOM 728 CA SER A 51 -1.637 9.309 4.986 1.00 0.00 C ATOM 729 C SER A 51 -0.321 9.117 5.744 1.00 0.00 C ATOM 730 O SER A 51 0.551 9.964 5.724 1.00 0.00 O ATOM 731 CB SER A 51 -2.788 9.321 5.974 1.00 0.00 C ATOM 732 OG SER A 51 -2.562 8.398 7.002 1.00 0.00 O ATOM 0 H SER A 51 -2.091 7.312 4.544 1.00 0.00 H new ATOM 0 HA SER A 51 -1.581 10.245 4.431 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.904 10.320 6.394 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.719 9.081 5.460 1.00 0.00 H new ATOM 0 HG SER A 51 -2.990 8.714 7.825 1.00 0.00 H new ATOM 738 N HIS A 52 -0.183 8.016 6.429 1.00 0.00 N ATOM 739 CA HIS A 52 1.066 7.771 7.211 1.00 0.00 C ATOM 740 C HIS A 52 1.496 6.303 7.101 1.00 0.00 C ATOM 741 O HIS A 52 0.687 5.395 7.173 1.00 0.00 O ATOM 742 CB HIS A 52 0.812 8.110 8.684 1.00 0.00 C ATOM 743 CG HIS A 52 -0.213 7.164 9.256 1.00 0.00 C ATOM 744 ND1 HIS A 52 -1.473 6.812 8.842 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 0.008 6.443 10.419 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -2.026 5.901 9.726 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -1.097 5.708 10.652 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.880 7.274 6.482 1.00 0.00 H new ATOM 0 HA HIS A 52 1.860 8.400 6.808 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.742 8.038 9.249 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.462 9.138 8.775 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.935 7.169 8.006 1.00 0.00 H new ATOM 0 HD2 HIS A 52 0.901 6.466 11.026 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -3.004 5.446 9.673 1.00 0.00 H new ATOM 755 N PHE A 53 2.773 6.066 6.938 1.00 0.00 N ATOM 756 CA PHE A 53 3.272 4.665 6.839 1.00 0.00 C ATOM 757 C PHE A 53 3.239 4.018 8.225 1.00 0.00 C ATOM 758 O PHE A 53 3.918 4.447 9.138 1.00 0.00 O ATOM 759 CB PHE A 53 4.711 4.667 6.326 1.00 0.00 C ATOM 760 CG PHE A 53 4.718 4.982 4.852 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.513 6.296 4.420 1.00 0.00 C ATOM 762 CD2 PHE A 53 4.929 3.961 3.919 1.00 0.00 C ATOM 763 CE1 PHE A 53 4.518 6.591 3.054 1.00 0.00 C ATOM 764 CE2 PHE A 53 4.935 4.256 2.551 1.00 0.00 C ATOM 765 CZ PHE A 53 4.729 5.570 2.117 1.00 0.00 C ATOM 0 H PHE A 53 3.492 6.786 6.869 1.00 0.00 H new ATOM 0 HA PHE A 53 2.639 4.105 6.151 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.301 5.405 6.869 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.173 3.696 6.504 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.351 7.083 5.142 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.087 2.947 4.254 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.359 7.606 2.720 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.099 3.469 1.830 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.733 5.797 1.061 1.00 0.00 H new ATOM 775 N GLY A 54 2.453 2.994 8.391 1.00 0.00 N ATOM 776 CA GLY A 54 2.365 2.324 9.705 1.00 0.00 C ATOM 777 C GLY A 54 0.908 1.958 9.961 1.00 0.00 C ATOM 778 O GLY A 54 0.045 2.186 9.139 1.00 0.00 O ATOM 0 H GLY A 54 1.864 2.592 7.662 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.989 1.430 9.718 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.735 2.982 10.492 1.00 0.00 H new ATOM 782 N LYS A 55 0.630 1.418 11.101 1.00 0.00 N ATOM 783 CA LYS A 55 -0.782 1.061 11.426 1.00 0.00 C ATOM 784 C LYS A 55 -1.508 2.318 11.893 1.00 0.00 C ATOM 785 O LYS A 55 -0.923 3.220 12.457 1.00 0.00 O ATOM 786 CB LYS A 55 -0.863 -0.020 12.517 1.00 0.00 C ATOM 787 CG LYS A 55 0.506 -0.249 13.161 1.00 0.00 C ATOM 788 CD LYS A 55 0.379 -1.287 14.275 1.00 0.00 C ATOM 789 CE LYS A 55 -0.163 -0.614 15.537 1.00 0.00 C ATOM 790 NZ LYS A 55 0.973 -0.084 16.342 1.00 0.00 N ATOM 0 H LYS A 55 1.313 1.205 11.828 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.251 0.656 10.529 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.582 0.280 13.279 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.227 -0.952 12.085 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.220 -0.590 12.411 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.891 0.688 13.564 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.288 -2.091 13.964 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.350 -1.739 14.479 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.841 0.196 15.268 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.738 -1.329 16.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.606 0.374 17.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.604 -0.866 16.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.503 0.611 15.779 1.00 0.00 H new ATOM 804 N CYS A 56 -2.769 2.394 11.600 1.00 0.00 N ATOM 805 CA CYS A 56 -3.559 3.602 11.945 1.00 0.00 C ATOM 806 C CYS A 56 -3.934 3.577 13.427 1.00 0.00 C ATOM 807 O CYS A 56 -4.284 2.514 13.912 1.00 0.00 O ATOM 808 CB CYS A 56 -4.829 3.629 11.086 1.00 0.00 C ATOM 809 SG CYS A 56 -4.518 2.861 9.462 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.862 4.621 14.054 1.00 0.00 O ATOM 0 H CYS A 56 -3.296 1.659 11.128 1.00 0.00 H new ATOM 0 HA CYS A 56 -2.965 4.495 11.751 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.632 3.099 11.598 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.162 4.658 10.950 1.00 0.00 H new TER 815 CYS A 56