USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 268 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 NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 21 SER OG : rot -110:sc= 0.00483 USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0.00598 USER MOD Set 2.1: A 17 TYR OH : rot 70:sc= 0.0139 USER MOD Set 2.2: A 19 THR OG1 : rot 152:sc= 0.865 USER MOD Set 2.3: A 24 ASN : amide:sc= 0.831 K(o=1.7,f=0.45) USER MOD Set 3.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 29 MET CE :methyl -165:sc= 0 (180deg=-0.0141) USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.049 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= 1.22 (180deg=1.15) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -164:sc= 1 (180deg=0.813) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.512 -21.628 -12.638 1.00 0.00 N ATOM 2 CA GLY A 1 3.189 -21.145 -12.184 1.00 0.00 C ATOM 3 C GLY A 1 3.054 -19.636 -12.339 1.00 0.00 C ATOM 4 O GLY A 1 3.730 -19.026 -13.172 1.00 0.00 O ATOM 0 H1 GLY A 1 4.384 -22.427 -13.291 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.014 -20.859 -13.126 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.069 -21.938 -11.816 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.405 -21.641 -12.757 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.042 -21.418 -11.139 1.00 0.00 H new ATOM 10 N SER A 2 2.175 -19.021 -11.544 1.00 0.00 N ATOM 11 CA SER A 2 1.887 -17.574 -11.544 1.00 0.00 C ATOM 12 C SER A 2 1.550 -17.042 -10.140 1.00 0.00 C ATOM 13 O SER A 2 1.225 -17.810 -9.227 1.00 0.00 O ATOM 14 CB SER A 2 0.747 -17.261 -12.528 1.00 0.00 C ATOM 15 OG SER A 2 -0.439 -17.971 -12.196 1.00 0.00 O ATOM 0 H SER A 2 1.621 -19.530 -10.855 1.00 0.00 H new ATOM 0 HA SER A 2 2.794 -17.063 -11.867 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.544 -16.190 -12.523 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.057 -17.522 -13.540 1.00 0.00 H new ATOM 0 HG SER A 2 -1.144 -17.749 -12.839 1.00 0.00 H new ATOM 21 N SER A 3 1.645 -15.721 -9.951 1.00 0.00 N ATOM 22 CA SER A 3 1.412 -15.045 -8.663 1.00 0.00 C ATOM 23 C SER A 3 -0.057 -15.101 -8.214 1.00 0.00 C ATOM 24 O SER A 3 -0.976 -14.973 -9.029 1.00 0.00 O ATOM 25 CB SER A 3 1.862 -13.580 -8.736 1.00 0.00 C ATOM 26 OG SER A 3 3.229 -13.495 -9.117 1.00 0.00 O ATOM 0 H SER A 3 1.891 -15.076 -10.702 1.00 0.00 H new ATOM 0 HA SER A 3 2.004 -15.584 -7.924 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.245 -13.040 -9.454 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.718 -13.101 -7.767 1.00 0.00 H new ATOM 0 HG SER A 3 3.499 -12.554 -9.160 1.00 0.00 H new ATOM 32 N GLY A 4 -0.282 -15.255 -6.904 1.00 0.00 N ATOM 33 CA GLY A 4 -1.612 -15.227 -6.280 1.00 0.00 C ATOM 34 C GLY A 4 -2.200 -13.816 -6.117 1.00 0.00 C ATOM 35 O GLY A 4 -1.529 -12.807 -6.354 1.00 0.00 O ATOM 0 H GLY A 4 0.471 -15.406 -6.233 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.296 -15.827 -6.881 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.551 -15.699 -5.299 1.00 0.00 H new ATOM 39 N SER A 5 -3.462 -13.747 -5.682 1.00 0.00 N ATOM 40 CA SER A 5 -4.212 -12.488 -5.488 1.00 0.00 C ATOM 41 C SER A 5 -3.905 -11.766 -4.162 1.00 0.00 C ATOM 42 O SER A 5 -4.306 -10.614 -3.985 1.00 0.00 O ATOM 43 CB SER A 5 -5.721 -12.754 -5.586 1.00 0.00 C ATOM 44 OG SER A 5 -6.044 -13.390 -6.815 1.00 0.00 O ATOM 0 H SER A 5 -4.007 -14.577 -5.449 1.00 0.00 H new ATOM 0 HA SER A 5 -3.881 -11.822 -6.285 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.039 -13.381 -4.753 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.266 -11.814 -5.504 1.00 0.00 H new ATOM 0 HG SER A 5 -7.010 -13.552 -6.856 1.00 0.00 H new ATOM 50 N SER A 6 -3.209 -12.427 -3.226 1.00 0.00 N ATOM 51 CA SER A 6 -2.745 -11.888 -1.928 1.00 0.00 C ATOM 52 C SER A 6 -3.834 -11.264 -1.030 1.00 0.00 C ATOM 53 O SER A 6 -3.542 -10.412 -0.189 1.00 0.00 O ATOM 54 CB SER A 6 -1.542 -10.949 -2.129 1.00 0.00 C ATOM 55 OG SER A 6 -0.492 -11.624 -2.811 1.00 0.00 O ATOM 0 H SER A 6 -2.938 -13.402 -3.355 1.00 0.00 H new ATOM 0 HA SER A 6 -2.426 -12.760 -1.357 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.849 -10.072 -2.699 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.186 -10.593 -1.162 1.00 0.00 H new ATOM 0 HG SER A 6 0.265 -11.013 -2.933 1.00 0.00 H new ATOM 61 N GLY A 7 -5.101 -11.658 -1.204 1.00 0.00 N ATOM 62 CA GLY A 7 -6.272 -11.184 -0.444 1.00 0.00 C ATOM 63 C GLY A 7 -6.736 -9.751 -0.754 1.00 0.00 C ATOM 64 O GLY A 7 -7.940 -9.474 -0.722 1.00 0.00 O ATOM 0 H GLY A 7 -5.353 -12.348 -1.911 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.103 -11.864 -0.633 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.042 -11.249 0.619 1.00 0.00 H new ATOM 68 N LYS A 8 -5.808 -8.840 -1.073 1.00 0.00 N ATOM 69 CA LYS A 8 -6.057 -7.419 -1.368 1.00 0.00 C ATOM 70 C LYS A 8 -5.277 -6.929 -2.608 1.00 0.00 C ATOM 71 O LYS A 8 -4.133 -7.344 -2.809 1.00 0.00 O ATOM 72 CB LYS A 8 -5.713 -6.568 -0.134 1.00 0.00 C ATOM 73 CG LYS A 8 -6.699 -6.790 1.022 1.00 0.00 C ATOM 74 CD LYS A 8 -6.278 -5.990 2.256 1.00 0.00 C ATOM 75 CE LYS A 8 -7.202 -6.287 3.438 1.00 0.00 C ATOM 76 NZ LYS A 8 -6.781 -5.538 4.653 1.00 0.00 N ATOM 0 H LYS A 8 -4.819 -9.082 -1.136 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.115 -7.308 -1.604 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.704 -6.809 0.201 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.713 -5.514 -0.411 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.701 -6.491 0.714 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.744 -7.851 1.269 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.250 -6.237 2.521 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.302 -4.924 2.029 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.226 -6.018 3.179 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.197 -7.357 3.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.426 -5.759 5.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.812 -5.814 4.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.810 -4.517 4.459 1.00 0.00 H new ATOM 90 N PRO A 9 -5.869 -6.030 -3.421 1.00 0.00 N ATOM 91 CA PRO A 9 -5.328 -5.574 -4.702 1.00 0.00 C ATOM 92 C PRO A 9 -4.084 -4.679 -4.579 1.00 0.00 C ATOM 93 O PRO A 9 -3.157 -4.814 -5.380 1.00 0.00 O ATOM 94 CB PRO A 9 -6.474 -4.822 -5.389 1.00 0.00 C ATOM 95 CG PRO A 9 -7.299 -4.318 -4.211 1.00 0.00 C ATOM 96 CD PRO A 9 -7.193 -5.476 -3.232 1.00 0.00 C ATOM 0 HA PRO A 9 -4.980 -6.434 -5.275 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.107 -4.002 -6.007 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.055 -5.476 -6.040 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.895 -3.395 -3.796 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.332 -4.116 -4.493 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.332 -5.135 -2.206 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.962 -6.224 -3.426 1.00 0.00 H new ATOM 104 N PHE A 10 -4.047 -3.772 -3.594 1.00 0.00 N ATOM 105 CA PHE A 10 -2.994 -2.763 -3.447 1.00 0.00 C ATOM 106 C PHE A 10 -2.161 -3.046 -2.206 1.00 0.00 C ATOM 107 O PHE A 10 -2.459 -2.587 -1.104 1.00 0.00 O ATOM 108 CB PHE A 10 -3.599 -1.355 -3.491 1.00 0.00 C ATOM 109 CG PHE A 10 -4.445 -1.116 -4.723 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.819 -0.995 -5.977 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.846 -1.098 -4.634 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.596 -0.874 -7.140 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.626 -0.986 -5.800 1.00 0.00 C ATOM 114 CZ PHE A 10 -6.000 -0.875 -7.054 1.00 0.00 C ATOM 0 H PHE A 10 -4.760 -3.719 -2.866 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.302 -2.817 -4.287 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.209 -1.199 -2.601 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.796 -0.619 -3.459 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.741 -0.995 -6.045 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.326 -1.170 -3.669 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.115 -0.780 -8.102 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.704 -0.985 -5.732 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.597 -0.791 -7.950 1.00 0.00 H new ATOM 124 N LYS A 11 -1.106 -3.823 -2.437 1.00 0.00 N ATOM 125 CA LYS A 11 -0.080 -4.242 -1.479 1.00 0.00 C ATOM 126 C LYS A 11 1.147 -3.327 -1.631 1.00 0.00 C ATOM 127 O LYS A 11 1.721 -3.222 -2.717 1.00 0.00 O ATOM 128 CB LYS A 11 0.195 -5.743 -1.726 1.00 0.00 C ATOM 129 CG LYS A 11 0.952 -6.520 -0.633 1.00 0.00 C ATOM 130 CD LYS A 11 2.367 -6.002 -0.381 1.00 0.00 C ATOM 131 CE LYS A 11 3.237 -7.018 0.361 1.00 0.00 C ATOM 132 NZ LYS A 11 4.589 -6.453 0.600 1.00 0.00 N ATOM 0 H LYS A 11 -0.931 -4.206 -3.366 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.393 -4.139 -0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.763 -6.238 -1.887 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.760 -5.832 -2.654 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.385 -6.468 0.296 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.004 -7.571 -0.917 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.835 -5.754 -1.334 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.316 -5.080 0.198 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.772 -7.282 1.311 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.316 -7.936 -0.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.257 -7.224 0.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.903 -5.934 -0.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.555 -5.804 1.412 1.00 0.00 H new ATOM 146 N CYS A 12 1.519 -2.667 -0.537 1.00 0.00 N ATOM 147 CA CYS A 12 2.691 -1.798 -0.382 1.00 0.00 C ATOM 148 C CYS A 12 3.997 -2.444 -0.893 1.00 0.00 C ATOM 149 O CYS A 12 4.272 -3.628 -0.675 1.00 0.00 O ATOM 150 CB CYS A 12 2.760 -1.442 1.109 1.00 0.00 C ATOM 151 SG CYS A 12 4.226 -0.450 1.540 1.00 0.00 S ATOM 0 H CYS A 12 0.976 -2.727 0.324 1.00 0.00 H new ATOM 0 HA CYS A 12 2.585 -0.904 -0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.861 -0.891 1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.765 -2.361 1.696 1.00 0.00 H new ATOM 156 N SER A 13 4.832 -1.653 -1.571 1.00 0.00 N ATOM 157 CA SER A 13 6.118 -2.101 -2.123 1.00 0.00 C ATOM 158 C SER A 13 7.233 -2.226 -1.069 1.00 0.00 C ATOM 159 O SER A 13 8.326 -2.702 -1.390 1.00 0.00 O ATOM 160 CB SER A 13 6.544 -1.175 -3.270 1.00 0.00 C ATOM 161 OG SER A 13 6.626 0.174 -2.838 1.00 0.00 O ATOM 0 H SER A 13 4.634 -0.670 -1.756 1.00 0.00 H new ATOM 0 HA SER A 13 5.963 -3.110 -2.505 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.511 -1.494 -3.658 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.829 -1.254 -4.089 1.00 0.00 H new ATOM 0 HG SER A 13 6.901 0.742 -3.588 1.00 0.00 H new ATOM 167 N LEU A 14 6.969 -1.821 0.180 1.00 0.00 N ATOM 168 CA LEU A 14 7.965 -1.691 1.255 1.00 0.00 C ATOM 169 C LEU A 14 7.636 -2.552 2.480 1.00 0.00 C ATOM 170 O LEU A 14 8.539 -3.147 3.074 1.00 0.00 O ATOM 171 CB LEU A 14 8.048 -0.214 1.680 1.00 0.00 C ATOM 172 CG LEU A 14 8.311 0.765 0.524 1.00 0.00 C ATOM 173 CD1 LEU A 14 8.200 2.198 1.025 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.691 0.568 -0.100 1.00 0.00 C ATOM 0 H LEU A 14 6.028 -1.567 0.481 1.00 0.00 H new ATOM 0 HA LEU A 14 8.919 -2.044 0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.115 0.064 2.170 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.841 -0.105 2.420 1.00 0.00 H new ATOM 0 HG LEU A 14 7.561 0.565 -0.241 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.387 2.887 0.201 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.199 2.369 1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.934 2.366 1.813 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.829 1.283 -0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.459 0.726 0.657 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.772 -0.446 -0.492 1.00 0.00 H new ATOM 186 N CYS A 15 6.352 -2.608 2.849 1.00 0.00 N ATOM 187 CA CYS A 15 5.850 -3.326 4.027 1.00 0.00 C ATOM 188 C CYS A 15 4.674 -4.274 3.725 1.00 0.00 C ATOM 189 O CYS A 15 4.282 -4.479 2.575 1.00 0.00 O ATOM 190 CB CYS A 15 5.578 -2.312 5.151 1.00 0.00 C ATOM 191 SG CYS A 15 4.027 -1.416 4.957 1.00 0.00 S ATOM 0 H CYS A 15 5.613 -2.143 2.323 1.00 0.00 H new ATOM 0 HA CYS A 15 6.622 -4.014 4.372 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.568 -2.836 6.107 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.399 -1.596 5.189 1.00 0.00 H new ATOM 196 N GLU A 16 4.136 -4.904 4.771 1.00 0.00 N ATOM 197 CA GLU A 16 3.029 -5.870 4.697 1.00 0.00 C ATOM 198 C GLU A 16 1.636 -5.206 4.671 1.00 0.00 C ATOM 199 O GLU A 16 0.609 -5.886 4.728 1.00 0.00 O ATOM 200 CB GLU A 16 3.207 -6.916 5.816 1.00 0.00 C ATOM 201 CG GLU A 16 2.546 -8.270 5.521 1.00 0.00 C ATOM 202 CD GLU A 16 2.901 -9.303 6.608 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.212 -9.352 7.657 1.00 0.00 O ATOM 204 OE2 GLU A 16 3.869 -10.081 6.422 1.00 0.00 O ATOM 0 H GLU A 16 4.466 -4.754 5.724 1.00 0.00 H new ATOM 0 HA GLU A 16 3.073 -6.386 3.738 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.272 -7.073 5.985 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.793 -6.516 6.742 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.464 -8.148 5.469 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.872 -8.634 4.547 1.00 0.00 H new ATOM 211 N TYR A 17 1.581 -3.877 4.547 1.00 0.00 N ATOM 212 CA TYR A 17 0.330 -3.148 4.354 1.00 0.00 C ATOM 213 C TYR A 17 -0.343 -3.489 3.020 1.00 0.00 C ATOM 214 O TYR A 17 0.306 -3.524 1.969 1.00 0.00 O ATOM 215 CB TYR A 17 0.625 -1.653 4.443 1.00 0.00 C ATOM 216 CG TYR A 17 -0.584 -0.745 4.261 1.00 0.00 C ATOM 217 CD1 TYR A 17 -0.991 -0.352 2.968 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.288 -0.273 5.386 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.087 0.518 2.797 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.375 0.607 5.222 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.773 1.006 3.927 1.00 0.00 C ATOM 222 OH TYR A 17 -3.803 1.875 3.758 1.00 0.00 O ATOM 0 H TYR A 17 2.406 -3.278 4.578 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.371 -3.444 5.135 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.074 -1.444 5.414 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.368 -1.399 3.687 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.459 -0.720 2.103 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.993 -0.587 6.377 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.399 0.809 1.805 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.905 0.977 6.087 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.564 1.406 3.357 1.00 0.00 H new ATOM 232 N ALA A 18 -1.664 -3.679 3.051 1.00 0.00 N ATOM 233 CA ALA A 18 -2.479 -3.784 1.849 1.00 0.00 C ATOM 234 C ALA A 18 -3.908 -3.263 2.056 1.00 0.00 C ATOM 235 O ALA A 18 -4.459 -3.324 3.160 1.00 0.00 O ATOM 236 CB ALA A 18 -2.476 -5.231 1.346 1.00 0.00 C ATOM 0 H ALA A 18 -2.196 -3.764 3.917 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.035 -3.142 1.088 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.087 -5.305 0.446 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.455 -5.534 1.117 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.884 -5.885 2.117 1.00 0.00 H new ATOM 242 N THR A 19 -4.517 -2.782 0.973 1.00 0.00 N ATOM 243 CA THR A 19 -5.857 -2.175 0.952 1.00 0.00 C ATOM 244 C THR A 19 -6.621 -2.497 -0.341 1.00 0.00 C ATOM 245 O THR A 19 -6.037 -2.931 -1.338 1.00 0.00 O ATOM 246 CB THR A 19 -5.742 -0.659 1.188 1.00 0.00 C ATOM 247 OG1 THR A 19 -7.014 -0.055 1.173 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.867 0.036 0.160 1.00 0.00 C ATOM 0 H THR A 19 -4.080 -2.803 0.052 1.00 0.00 H new ATOM 0 HA THR A 19 -6.443 -2.611 1.761 1.00 0.00 H new ATOM 0 HB THR A 19 -5.275 -0.544 2.166 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.003 0.745 1.738 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.825 1.103 0.380 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.861 -0.382 0.196 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.286 -0.113 -0.835 1.00 0.00 H new ATOM 256 N ARG A 20 -7.944 -2.289 -0.318 1.00 0.00 N ATOM 257 CA ARG A 20 -8.885 -2.487 -1.437 1.00 0.00 C ATOM 258 C ARG A 20 -9.041 -1.259 -2.351 1.00 0.00 C ATOM 259 O ARG A 20 -9.728 -1.364 -3.368 1.00 0.00 O ATOM 260 CB ARG A 20 -10.237 -2.987 -0.881 1.00 0.00 C ATOM 261 CG ARG A 20 -10.193 -4.438 -0.361 1.00 0.00 C ATOM 262 CD ARG A 20 -10.273 -5.478 -1.495 1.00 0.00 C ATOM 263 NE ARG A 20 -10.093 -6.861 -0.998 1.00 0.00 N ATOM 264 CZ ARG A 20 -10.999 -7.654 -0.454 1.00 0.00 C ATOM 265 NH1 ARG A 20 -12.231 -7.279 -0.249 1.00 0.00 N ATOM 266 NH2 ARG A 20 -10.668 -8.862 -0.104 1.00 0.00 N ATOM 0 H ARG A 20 -8.415 -1.961 0.525 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.462 -3.248 -2.093 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.553 -2.329 -0.071 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.992 -2.913 -1.664 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.272 -4.590 0.202 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.020 -4.597 0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.239 -5.396 -1.994 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.509 -5.259 -2.241 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.154 -7.249 -1.086 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.529 -6.339 -0.512 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.897 -7.925 0.174 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.714 -9.192 -0.250 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.362 -9.479 0.317 1.00 0.00 H new ATOM 280 N SER A 21 -8.396 -0.126 -2.043 1.00 0.00 N ATOM 281 CA SER A 21 -8.419 1.091 -2.877 1.00 0.00 C ATOM 282 C SER A 21 -7.037 1.730 -3.061 1.00 0.00 C ATOM 283 O SER A 21 -6.283 1.915 -2.102 1.00 0.00 O ATOM 284 CB SER A 21 -9.392 2.117 -2.291 1.00 0.00 C ATOM 285 OG SER A 21 -9.512 3.204 -3.193 1.00 0.00 O ATOM 0 H SER A 21 -7.835 -0.024 -1.197 1.00 0.00 H new ATOM 0 HA SER A 21 -8.755 0.778 -3.866 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.366 1.659 -2.122 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.032 2.468 -1.324 1.00 0.00 H new ATOM 0 HG SER A 21 -9.081 3.996 -2.810 1.00 0.00 H new ATOM 291 N LYS A 22 -6.711 2.117 -4.302 1.00 0.00 N ATOM 292 CA LYS A 22 -5.402 2.680 -4.677 1.00 0.00 C ATOM 293 C LYS A 22 -5.114 4.042 -4.040 1.00 0.00 C ATOM 294 O LYS A 22 -3.963 4.328 -3.716 1.00 0.00 O ATOM 295 CB LYS A 22 -5.270 2.712 -6.212 1.00 0.00 C ATOM 296 CG LYS A 22 -6.200 3.717 -6.917 1.00 0.00 C ATOM 297 CD LYS A 22 -6.266 3.504 -8.438 1.00 0.00 C ATOM 298 CE LYS A 22 -4.892 3.624 -9.114 1.00 0.00 C ATOM 299 NZ LYS A 22 -4.998 3.504 -10.592 1.00 0.00 N ATOM 0 H LYS A 22 -7.358 2.047 -5.087 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.635 2.021 -4.271 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.238 2.950 -6.469 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.473 1.714 -6.601 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.203 3.631 -6.499 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.855 4.730 -6.712 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.683 2.518 -8.645 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.946 4.236 -8.874 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.442 4.583 -8.857 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.229 2.848 -8.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.052 3.590 -11.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.405 2.579 -10.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.611 4.260 -10.959 1.00 0.00 H new ATOM 313 N SER A 23 -6.144 4.854 -3.795 1.00 0.00 N ATOM 314 CA SER A 23 -6.019 6.149 -3.106 1.00 0.00 C ATOM 315 C SER A 23 -5.690 5.990 -1.615 1.00 0.00 C ATOM 316 O SER A 23 -4.971 6.814 -1.048 1.00 0.00 O ATOM 317 CB SER A 23 -7.304 6.967 -3.284 1.00 0.00 C ATOM 318 OG SER A 23 -8.424 6.263 -2.771 1.00 0.00 O ATOM 0 H SER A 23 -7.101 4.633 -4.071 1.00 0.00 H new ATOM 0 HA SER A 23 -5.183 6.680 -3.563 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.205 7.924 -2.772 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.458 7.185 -4.341 1.00 0.00 H new ATOM 0 HG SER A 23 -9.233 6.802 -2.893 1.00 0.00 H new ATOM 324 N ASN A 24 -6.142 4.895 -0.992 1.00 0.00 N ATOM 325 CA ASN A 24 -5.826 4.554 0.393 1.00 0.00 C ATOM 326 C ASN A 24 -4.372 4.061 0.521 1.00 0.00 C ATOM 327 O ASN A 24 -3.645 4.534 1.395 1.00 0.00 O ATOM 328 CB ASN A 24 -6.878 3.543 0.881 1.00 0.00 C ATOM 329 CG ASN A 24 -6.869 3.316 2.383 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.703 2.204 2.858 1.00 0.00 O ATOM 331 ND2 ASN A 24 -7.104 4.337 3.177 1.00 0.00 N ATOM 0 H ASN A 24 -6.748 4.212 -1.447 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.877 5.431 1.039 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.867 3.891 0.583 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.711 2.590 0.379 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.147 4.199 4.187 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.243 5.268 2.783 1.00 0.00 H new ATOM 338 N LEU A 25 -3.898 3.219 -0.412 1.00 0.00 N ATOM 339 CA LEU A 25 -2.475 2.862 -0.487 1.00 0.00 C ATOM 340 C LEU A 25 -1.604 4.097 -0.744 1.00 0.00 C ATOM 341 O LEU A 25 -0.620 4.306 -0.045 1.00 0.00 O ATOM 342 CB LEU A 25 -2.204 1.760 -1.535 1.00 0.00 C ATOM 343 CG LEU A 25 -0.706 1.390 -1.627 1.00 0.00 C ATOM 344 CD1 LEU A 25 -0.093 1.006 -0.278 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.435 0.240 -2.592 1.00 0.00 C ATOM 0 H LEU A 25 -4.479 2.775 -1.123 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.200 2.452 0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.780 0.871 -1.280 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.553 2.097 -2.511 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.239 2.304 -1.995 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.960 0.758 -0.414 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.182 1.844 0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.620 0.142 0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.634 0.027 -2.613 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.975 -0.647 -2.262 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.769 0.517 -3.592 1.00 0.00 H new ATOM 357 N LYS A 26 -1.984 4.959 -1.687 1.00 0.00 N ATOM 358 CA LYS A 26 -1.263 6.216 -1.985 1.00 0.00 C ATOM 359 C LYS A 26 -1.061 7.082 -0.734 1.00 0.00 C ATOM 360 O LYS A 26 0.008 7.670 -0.561 1.00 0.00 O ATOM 361 CB LYS A 26 -2.003 6.959 -3.114 1.00 0.00 C ATOM 362 CG LYS A 26 -1.332 8.264 -3.588 1.00 0.00 C ATOM 363 CD LYS A 26 -1.781 9.553 -2.868 1.00 0.00 C ATOM 364 CE LYS A 26 -3.266 9.913 -3.048 1.00 0.00 C ATOM 365 NZ LYS A 26 -3.590 10.314 -4.445 1.00 0.00 N ATOM 0 H LYS A 26 -2.805 4.812 -2.274 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.256 5.979 -2.327 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.099 6.288 -3.967 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.013 7.190 -2.775 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.254 8.160 -3.467 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.523 8.381 -4.655 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.575 9.447 -1.803 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.175 10.384 -3.229 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.881 9.058 -2.767 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.524 10.727 -2.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.601 10.546 -4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.025 11.147 -4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.370 9.529 -5.091 1.00 0.00 H new ATOM 379 N ALA A 27 -2.039 7.112 0.171 1.00 0.00 N ATOM 380 CA ALA A 27 -1.942 7.840 1.439 1.00 0.00 C ATOM 381 C ALA A 27 -0.959 7.166 2.418 1.00 0.00 C ATOM 382 O ALA A 27 -0.191 7.845 3.101 1.00 0.00 O ATOM 383 CB ALA A 27 -3.348 7.964 2.035 1.00 0.00 C ATOM 0 H ALA A 27 -2.928 6.629 0.045 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.538 8.835 1.254 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.296 8.504 2.981 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.990 8.507 1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.759 6.969 2.207 1.00 0.00 H new ATOM 389 N HIS A 28 -0.917 5.831 2.430 1.00 0.00 N ATOM 390 CA HIS A 28 0.064 5.039 3.175 1.00 0.00 C ATOM 391 C HIS A 28 1.500 5.198 2.627 1.00 0.00 C ATOM 392 O HIS A 28 2.443 5.367 3.401 1.00 0.00 O ATOM 393 CB HIS A 28 -0.414 3.583 3.192 1.00 0.00 C ATOM 394 CG HIS A 28 0.624 2.636 3.714 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.840 2.323 5.032 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.558 1.973 2.969 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.876 1.478 5.094 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.364 1.232 3.853 1.00 0.00 N ATOM 0 H HIS A 28 -1.581 5.258 1.909 1.00 0.00 H new ATOM 0 HA HIS A 28 0.127 5.407 4.199 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.311 3.507 3.807 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.695 3.286 2.182 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.304 2.673 5.826 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.659 2.011 1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.269 1.052 6.005 1.00 0.00 H new ATOM 406 N MET A 29 1.688 5.227 1.304 1.00 0.00 N ATOM 407 CA MET A 29 3.000 5.441 0.671 1.00 0.00 C ATOM 408 C MET A 29 3.561 6.848 0.929 1.00 0.00 C ATOM 409 O MET A 29 4.776 7.030 1.009 1.00 0.00 O ATOM 410 CB MET A 29 2.918 5.157 -0.839 1.00 0.00 C ATOM 411 CG MET A 29 2.477 3.720 -1.158 1.00 0.00 C ATOM 412 SD MET A 29 3.352 2.390 -0.302 1.00 0.00 S ATOM 413 CE MET A 29 4.996 2.564 -1.021 1.00 0.00 C ATOM 0 H MET A 29 0.929 5.102 0.634 1.00 0.00 H new ATOM 0 HA MET A 29 3.695 4.738 1.131 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.218 5.856 -1.297 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.893 5.341 -1.291 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.415 3.631 -0.928 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.585 3.562 -2.231 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.582 1.670 -0.809 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.909 2.694 -2.100 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.492 3.433 -0.589 1.00 0.00 H new ATOM 423 N ASN A 30 2.691 7.836 1.155 1.00 0.00 N ATOM 424 CA ASN A 30 3.096 9.180 1.587 1.00 0.00 C ATOM 425 C ASN A 30 3.691 9.189 3.011 1.00 0.00 C ATOM 426 O ASN A 30 4.596 9.983 3.274 1.00 0.00 O ATOM 427 CB ASN A 30 1.920 10.163 1.433 1.00 0.00 C ATOM 428 CG ASN A 30 1.892 10.807 0.056 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.370 11.914 -0.145 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.363 10.138 -0.942 1.00 0.00 N ATOM 0 H ASN A 30 1.683 7.728 1.044 1.00 0.00 H new ATOM 0 HA ASN A 30 3.903 9.515 0.935 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.982 9.636 1.606 1.00 0.00 H new ATOM 0 HB3 ASN A 30 1.994 10.939 2.195 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.353 10.542 -1.878 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.962 9.214 -0.781 1.00 0.00 H new ATOM 437 N ARG A 31 3.278 8.271 3.903 1.00 0.00 N ATOM 438 CA ARG A 31 3.897 8.097 5.236 1.00 0.00 C ATOM 439 C ARG A 31 5.330 7.572 5.122 1.00 0.00 C ATOM 440 O ARG A 31 6.236 8.130 5.740 1.00 0.00 O ATOM 441 CB ARG A 31 3.056 7.185 6.146 1.00 0.00 C ATOM 442 CG ARG A 31 1.631 7.719 6.368 1.00 0.00 C ATOM 443 CD ARG A 31 0.821 6.838 7.328 1.00 0.00 C ATOM 444 NE ARG A 31 1.334 6.899 8.713 1.00 0.00 N ATOM 445 CZ ARG A 31 0.870 6.234 9.757 1.00 0.00 C ATOM 446 NH1 ARG A 31 -0.143 5.419 9.668 1.00 0.00 N ATOM 447 NH2 ARG A 31 1.423 6.378 10.928 1.00 0.00 N ATOM 0 H ARG A 31 2.507 7.628 3.724 1.00 0.00 H new ATOM 0 HA ARG A 31 3.931 9.083 5.699 1.00 0.00 H new ATOM 0 HB2 ARG A 31 3.002 6.189 5.706 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.555 7.081 7.110 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.683 8.733 6.765 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.115 7.779 5.410 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.222 7.154 7.315 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.846 5.806 6.979 1.00 0.00 H new ATOM 0 HE ARG A 31 2.127 7.518 8.880 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.606 5.277 8.770 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.473 4.923 10.496 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.218 7.006 11.043 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.061 5.862 11.730 1.00 0.00 H new ATOM 461 N HIS A 32 5.558 6.571 4.266 1.00 0.00 N ATOM 462 CA HIS A 32 6.907 6.092 3.942 1.00 0.00 C ATOM 463 C HIS A 32 7.775 7.182 3.279 1.00 0.00 C ATOM 464 O HIS A 32 8.976 7.257 3.540 1.00 0.00 O ATOM 465 CB HIS A 32 6.828 4.874 3.011 1.00 0.00 C ATOM 466 CG HIS A 32 6.355 3.591 3.651 1.00 0.00 C ATOM 467 ND1 HIS A 32 7.029 2.858 4.601 1.00 0.00 N ATOM 468 CD2 HIS A 32 5.300 2.827 3.232 1.00 0.00 C ATOM 469 CE1 HIS A 32 6.404 1.681 4.756 1.00 0.00 C ATOM 470 NE2 HIS A 32 5.337 1.597 3.927 1.00 0.00 N ATOM 0 H HIS A 32 4.815 6.070 3.779 1.00 0.00 H new ATOM 0 HA HIS A 32 7.379 5.815 4.885 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.159 5.114 2.184 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.816 4.702 2.583 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.864 3.159 5.103 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.564 3.115 2.496 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.709 0.908 5.446 1.00 0.00 H new ATOM 478 N SER A 33 7.175 8.043 2.448 1.00 0.00 N ATOM 479 CA SER A 33 7.870 9.134 1.746 1.00 0.00 C ATOM 480 C SER A 33 8.329 10.259 2.689 1.00 0.00 C ATOM 481 O SER A 33 9.461 10.741 2.574 1.00 0.00 O ATOM 482 CB SER A 33 6.956 9.701 0.654 1.00 0.00 C ATOM 483 OG SER A 33 7.683 10.554 -0.214 1.00 0.00 O ATOM 0 H SER A 33 6.177 8.002 2.240 1.00 0.00 H new ATOM 0 HA SER A 33 8.772 8.712 1.303 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.513 8.885 0.083 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.134 10.253 1.111 1.00 0.00 H new ATOM 0 HG SER A 33 7.084 10.905 -0.905 1.00 0.00 H new ATOM 489 N THR A 34 7.482 10.667 3.644 1.00 0.00 N ATOM 490 CA THR A 34 7.780 11.773 4.577 1.00 0.00 C ATOM 491 C THR A 34 8.631 11.352 5.785 1.00 0.00 C ATOM 492 O THR A 34 9.348 12.180 6.352 1.00 0.00 O ATOM 493 CB THR A 34 6.484 12.491 4.995 1.00 0.00 C ATOM 494 OG1 THR A 34 6.783 13.757 5.544 1.00 0.00 O ATOM 495 CG2 THR A 34 5.648 11.720 6.017 1.00 0.00 C ATOM 0 H THR A 34 6.568 10.241 3.795 1.00 0.00 H new ATOM 0 HA THR A 34 8.404 12.482 4.034 1.00 0.00 H new ATOM 0 HB THR A 34 5.895 12.577 4.082 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.951 14.205 5.805 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.752 12.292 6.260 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.360 10.755 5.599 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.234 11.562 6.922 1.00 0.00 H new ATOM 503 N GLU A 35 8.615 10.073 6.174 1.00 0.00 N ATOM 504 CA GLU A 35 9.450 9.540 7.260 1.00 0.00 C ATOM 505 C GLU A 35 10.932 9.425 6.843 1.00 0.00 C ATOM 506 O GLU A 35 11.271 8.731 5.878 1.00 0.00 O ATOM 507 CB GLU A 35 8.878 8.194 7.738 1.00 0.00 C ATOM 508 CG GLU A 35 9.623 7.642 8.960 1.00 0.00 C ATOM 509 CD GLU A 35 8.960 6.350 9.476 1.00 0.00 C ATOM 510 OE1 GLU A 35 9.304 5.247 8.986 1.00 0.00 O ATOM 511 OE2 GLU A 35 8.097 6.426 10.385 1.00 0.00 O ATOM 0 H GLU A 35 8.016 9.370 5.740 1.00 0.00 H new ATOM 0 HA GLU A 35 9.426 10.241 8.094 1.00 0.00 H new ATOM 0 HB2 GLU A 35 7.823 8.318 7.984 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.933 7.470 6.925 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.662 7.442 8.697 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.634 8.391 9.752 1.00 0.00 H new ATOM 518 N LYS A 36 11.817 10.107 7.585 1.00 0.00 N ATOM 519 CA LYS A 36 13.284 10.126 7.411 1.00 0.00 C ATOM 520 C LYS A 36 14.029 10.475 8.713 1.00 0.00 C ATOM 521 O LYS A 36 15.259 10.243 8.773 1.00 0.00 O ATOM 522 CB LYS A 36 13.692 11.038 6.226 1.00 0.00 C ATOM 523 CG LYS A 36 12.930 12.363 6.027 1.00 0.00 C ATOM 524 CD LYS A 36 13.060 13.368 7.181 1.00 0.00 C ATOM 525 CE LYS A 36 12.269 14.652 6.893 1.00 0.00 C ATOM 526 NZ LYS A 36 10.811 14.485 7.140 1.00 0.00 N ATOM 527 OXT LYS A 36 13.382 10.939 9.681 1.00 0.00 O ATOM 0 H LYS A 36 11.517 10.692 8.365 1.00 0.00 H new ATOM 0 HA LYS A 36 13.595 9.112 7.160 1.00 0.00 H new ATOM 0 HB2 LYS A 36 14.750 11.277 6.339 1.00 0.00 H new ATOM 0 HB3 LYS A 36 13.593 10.456 5.309 1.00 0.00 H new ATOM 0 HG2 LYS A 36 13.287 12.836 5.112 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.874 12.138 5.879 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.698 12.914 8.104 1.00 0.00 H new ATOM 0 HD3 LYS A 36 14.111 13.613 7.337 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.651 15.459 7.518 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.428 14.949 5.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.291 15.263 6.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.493 13.578 6.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.629 14.498 8.164 1.00 0.00 H new TER 541 LYS A 36 HETATM 542 ZN ZN A 101 4.002 0.260 3.580 1.00 0.00 ZN