USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 300 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0268 (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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -1.62 K(o=-1.6,f=-2.7!) USER MOD Single : A 14 LYS NZ :NH3+ -130:sc= -0.735 (180deg=-2.9!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0696 USER MOD Single : A 24 HIS : no HD1:sc= -0.15 X(o=-0.15,f=-0.014) USER MOD Single : A 25 SER OG : rot 180:sc= -0.23 USER MOD Single : A 27 HIS : no HD1:sc= -1.21 K(o=-1.2,f=-2.8!) USER MOD Single : A 29 SER OG : rot -40:sc= 0.255 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -2.89! C(o=-2.9!,f=-8.8!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.115 -18.025 5.423 1.00 0.00 N ATOM 2 CA GLY A 1 16.954 -18.775 4.191 1.00 0.00 C ATOM 3 C GLY A 1 15.893 -18.181 3.286 1.00 0.00 C ATOM 4 O GLY A 1 15.625 -16.980 3.337 1.00 0.00 O ATOM 0 H1 GLY A 1 18.117 -17.774 5.549 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.544 -17.157 5.378 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.800 -18.605 6.226 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.905 -18.804 3.660 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.690 -19.805 4.428 1.00 0.00 H new ATOM 8 N SER A 2 15.290 -19.022 2.452 1.00 0.00 N ATOM 9 CA SER A 2 14.257 -18.572 1.527 1.00 0.00 C ATOM 10 C SER A 2 13.119 -19.585 1.448 1.00 0.00 C ATOM 11 O SER A 2 13.318 -20.777 1.682 1.00 0.00 O ATOM 12 CB SER A 2 14.852 -18.347 0.135 1.00 0.00 C ATOM 13 OG SER A 2 13.948 -17.642 -0.698 1.00 0.00 O ATOM 0 H SER A 2 15.499 -20.019 2.398 1.00 0.00 H new ATOM 0 HA SER A 2 13.856 -17.630 1.900 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.784 -17.788 0.220 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.096 -19.307 -0.319 1.00 0.00 H new ATOM 0 HG SER A 2 14.352 -17.509 -1.581 1.00 0.00 H new ATOM 19 N SER A 3 11.926 -19.102 1.116 1.00 0.00 N ATOM 20 CA SER A 3 10.755 -19.964 1.009 1.00 0.00 C ATOM 21 C SER A 3 9.903 -19.575 -0.195 1.00 0.00 C ATOM 22 O SER A 3 10.213 -18.623 -0.908 1.00 0.00 O ATOM 23 CB SER A 3 9.918 -19.883 2.288 1.00 0.00 C ATOM 24 OG SER A 3 9.296 -18.616 2.410 1.00 0.00 O ATOM 0 H SER A 3 11.745 -18.118 0.916 1.00 0.00 H new ATOM 0 HA SER A 3 11.100 -20.989 0.873 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.159 -20.665 2.280 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.554 -20.065 3.155 1.00 0.00 H new ATOM 0 HG SER A 3 8.766 -18.590 3.234 1.00 0.00 H new ATOM 30 N GLY A 4 8.825 -20.322 -0.415 1.00 0.00 N ATOM 31 CA GLY A 4 7.944 -20.042 -1.533 1.00 0.00 C ATOM 32 C GLY A 4 6.580 -19.553 -1.088 1.00 0.00 C ATOM 33 O GLY A 4 6.093 -19.935 -0.024 1.00 0.00 O ATOM 0 H GLY A 4 8.547 -21.116 0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.404 -19.291 -2.175 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.825 -20.944 -2.133 1.00 0.00 H new ATOM 37 N SER A 5 5.962 -18.705 -1.904 1.00 0.00 N ATOM 38 CA SER A 5 4.648 -18.158 -1.586 1.00 0.00 C ATOM 39 C SER A 5 3.541 -19.030 -2.171 1.00 0.00 C ATOM 40 O SER A 5 3.737 -19.709 -3.179 1.00 0.00 O ATOM 41 CB SER A 5 4.523 -16.730 -2.119 1.00 0.00 C ATOM 42 OG SER A 5 3.596 -15.979 -1.355 1.00 0.00 O ATOM 0 H SER A 5 6.350 -18.382 -2.790 1.00 0.00 H new ATOM 0 HA SER A 5 4.541 -18.143 -0.501 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.498 -16.243 -2.095 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.205 -16.754 -3.161 1.00 0.00 H new ATOM 0 HG SER A 5 3.536 -15.070 -1.715 1.00 0.00 H new ATOM 48 N SER A 6 2.376 -19.005 -1.531 1.00 0.00 N ATOM 49 CA SER A 6 1.237 -19.795 -1.985 1.00 0.00 C ATOM 50 C SER A 6 0.285 -18.946 -2.821 1.00 0.00 C ATOM 51 O SER A 6 0.059 -19.223 -3.998 1.00 0.00 O ATOM 52 CB SER A 6 0.492 -20.389 -0.788 1.00 0.00 C ATOM 53 OG SER A 6 -0.282 -21.511 -1.174 1.00 0.00 O ATOM 0 H SER A 6 2.196 -18.446 -0.697 1.00 0.00 H new ATOM 0 HA SER A 6 1.614 -20.606 -2.608 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.207 -20.684 -0.020 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.155 -19.631 -0.346 1.00 0.00 H new ATOM 0 HG SER A 6 -0.747 -21.873 -0.391 1.00 0.00 H new ATOM 59 N GLY A 7 -0.271 -17.909 -2.203 1.00 0.00 N ATOM 60 CA GLY A 7 -1.193 -17.034 -2.904 1.00 0.00 C ATOM 61 C GLY A 7 -2.573 -17.024 -2.277 1.00 0.00 C ATOM 62 O GLY A 7 -3.524 -17.566 -2.841 1.00 0.00 O ATOM 0 H GLY A 7 -0.100 -17.659 -1.229 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.793 -16.020 -2.911 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.272 -17.352 -3.944 1.00 0.00 H new ATOM 66 N THR A 8 -2.684 -16.406 -1.105 1.00 0.00 N ATOM 67 CA THR A 8 -3.957 -16.330 -0.399 1.00 0.00 C ATOM 68 C THR A 8 -4.665 -15.011 -0.685 1.00 0.00 C ATOM 69 O THR A 8 -4.025 -13.971 -0.843 1.00 0.00 O ATOM 70 CB THR A 8 -3.765 -16.477 1.122 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.039 -16.573 1.770 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.990 -15.296 1.687 1.00 0.00 C ATOM 0 H THR A 8 -1.908 -15.951 -0.625 1.00 0.00 H new ATOM 0 HA THR A 8 -4.570 -17.155 -0.762 1.00 0.00 H new ATOM 0 HB THR A 8 -3.194 -17.387 1.307 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.908 -16.668 2.737 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.867 -15.423 2.763 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.010 -15.244 1.213 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.537 -14.374 1.490 1.00 0.00 H new ATOM 80 N LYS A 9 -5.992 -15.059 -0.749 1.00 0.00 N ATOM 81 CA LYS A 9 -6.789 -13.868 -1.014 1.00 0.00 C ATOM 82 C LYS A 9 -6.649 -12.856 0.119 1.00 0.00 C ATOM 83 O LYS A 9 -6.548 -13.230 1.287 1.00 0.00 O ATOM 84 CB LYS A 9 -8.261 -14.245 -1.196 1.00 0.00 C ATOM 85 CG LYS A 9 -8.582 -14.798 -2.573 1.00 0.00 C ATOM 86 CD LYS A 9 -7.974 -16.176 -2.776 1.00 0.00 C ATOM 87 CE LYS A 9 -8.689 -17.229 -1.943 1.00 0.00 C ATOM 88 NZ LYS A 9 -8.122 -18.588 -2.162 1.00 0.00 N ATOM 0 H LYS A 9 -6.538 -15.911 -0.621 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.420 -13.412 -1.933 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.533 -14.986 -0.444 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.878 -13.365 -1.014 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.663 -14.854 -2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.206 -14.117 -3.336 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.028 -16.447 -3.830 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.918 -16.152 -2.506 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.613 -16.970 -0.887 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.749 -17.233 -2.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.636 -19.277 -1.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.217 -18.846 -3.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.116 -18.591 -1.897 1.00 0.00 H new ATOM 102 N GLU A 10 -6.644 -11.575 -0.235 1.00 0.00 N ATOM 103 CA GLU A 10 -6.517 -10.510 0.753 1.00 0.00 C ATOM 104 C GLU A 10 -7.460 -9.355 0.433 1.00 0.00 C ATOM 105 O GLU A 10 -7.998 -9.265 -0.671 1.00 0.00 O ATOM 106 CB GLU A 10 -5.074 -10.005 0.808 1.00 0.00 C ATOM 107 CG GLU A 10 -4.134 -10.927 1.567 1.00 0.00 C ATOM 108 CD GLU A 10 -2.697 -10.811 1.096 1.00 0.00 C ATOM 109 OE1 GLU A 10 -2.460 -10.949 -0.123 1.00 0.00 O ATOM 110 OE2 GLU A 10 -1.811 -10.583 1.945 1.00 0.00 O ATOM 0 H GLU A 10 -6.726 -11.249 -1.198 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.789 -10.918 1.726 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.703 -9.879 -0.209 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.060 -9.021 1.276 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.184 -10.695 2.631 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.469 -11.958 1.450 1.00 0.00 H new ATOM 117 N HIS A 11 -7.657 -8.471 1.407 1.00 0.00 N ATOM 118 CA HIS A 11 -8.535 -7.321 1.230 1.00 0.00 C ATOM 119 C HIS A 11 -8.249 -6.617 -0.094 1.00 0.00 C ATOM 120 O HIS A 11 -7.159 -6.720 -0.656 1.00 0.00 O ATOM 121 CB HIS A 11 -8.366 -6.339 2.390 1.00 0.00 C ATOM 122 CG HIS A 11 -9.077 -6.759 3.639 1.00 0.00 C ATOM 123 ND1 HIS A 11 -10.444 -6.931 3.705 1.00 0.00 N ATOM 124 CD2 HIS A 11 -8.603 -7.044 4.874 1.00 0.00 C ATOM 125 CE1 HIS A 11 -10.780 -7.301 4.928 1.00 0.00 C ATOM 126 NE2 HIS A 11 -9.681 -7.378 5.657 1.00 0.00 N ATOM 0 H HIS A 11 -7.220 -8.530 2.327 1.00 0.00 H new ATOM 0 HA HIS A 11 -9.564 -7.680 1.216 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.304 -6.225 2.607 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.735 -5.360 2.083 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.569 -7.014 5.186 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -11.783 -7.506 5.273 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -9.640 -7.642 6.641 1.00 0.00 H new ATOM 134 N PRO A 12 -9.250 -5.885 -0.604 1.00 0.00 N ATOM 135 CA PRO A 12 -9.130 -5.151 -1.867 1.00 0.00 C ATOM 136 C PRO A 12 -8.184 -3.960 -1.757 1.00 0.00 C ATOM 137 O PRO A 12 -7.810 -3.356 -2.763 1.00 0.00 O ATOM 138 CB PRO A 12 -10.559 -4.676 -2.139 1.00 0.00 C ATOM 139 CG PRO A 12 -11.199 -4.612 -0.795 1.00 0.00 C ATOM 140 CD PRO A 12 -10.577 -5.718 0.012 1.00 0.00 C ATOM 0 HA PRO A 12 -8.715 -5.771 -2.661 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.566 -3.702 -2.628 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.087 -5.366 -2.797 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.027 -3.643 -0.327 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.278 -4.743 -0.870 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.500 -5.452 1.066 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.164 -6.635 -0.043 1.00 0.00 H new ATOM 148 N PHE A 13 -7.801 -3.626 -0.529 1.00 0.00 N ATOM 149 CA PHE A 13 -6.899 -2.506 -0.288 1.00 0.00 C ATOM 150 C PHE A 13 -5.640 -2.968 0.440 1.00 0.00 C ATOM 151 O PHE A 13 -5.682 -3.307 1.623 1.00 0.00 O ATOM 152 CB PHE A 13 -7.605 -1.422 0.528 1.00 0.00 C ATOM 153 CG PHE A 13 -8.897 -0.958 -0.081 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.899 -0.041 -1.120 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.110 -1.441 0.384 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.087 0.387 -1.682 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.301 -1.017 -0.174 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.289 -0.102 -1.209 1.00 0.00 C ATOM 0 H PHE A 13 -8.101 -4.115 0.314 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.608 -2.092 -1.253 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.801 -1.803 1.530 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.937 -0.568 0.637 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.962 0.343 -1.495 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.125 -2.157 1.192 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.075 1.103 -2.490 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.240 -1.400 0.198 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.218 0.230 -1.648 1.00 0.00 H new ATOM 168 N LYS A 14 -4.520 -2.980 -0.275 1.00 0.00 N ATOM 169 CA LYS A 14 -3.248 -3.399 0.301 1.00 0.00 C ATOM 170 C LYS A 14 -2.175 -2.338 0.081 1.00 0.00 C ATOM 171 O LYS A 14 -1.883 -1.963 -1.055 1.00 0.00 O ATOM 172 CB LYS A 14 -2.801 -4.728 -0.312 1.00 0.00 C ATOM 173 CG LYS A 14 -1.346 -5.067 -0.035 1.00 0.00 C ATOM 174 CD LYS A 14 -0.430 -4.514 -1.113 1.00 0.00 C ATOM 175 CE LYS A 14 0.913 -5.228 -1.124 1.00 0.00 C ATOM 176 NZ LYS A 14 1.975 -4.402 -1.762 1.00 0.00 N ATOM 0 H LYS A 14 -4.468 -2.704 -1.256 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.389 -3.530 1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.432 -5.528 0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.958 -4.692 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.055 -4.662 0.934 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.228 -6.149 0.024 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.907 -4.620 -2.087 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.275 -3.448 -0.948 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.205 -5.468 -0.102 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.818 -6.173 -1.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.476 -4.970 -2.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.543 -3.575 -2.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.649 -4.083 -1.037 1.00 0.00 H new ATOM 190 N CYS A 15 -1.590 -1.860 1.173 1.00 0.00 N ATOM 191 CA CYS A 15 -0.548 -0.843 1.100 1.00 0.00 C ATOM 192 C CYS A 15 0.675 -1.369 0.354 1.00 0.00 C ATOM 193 O CYS A 15 1.123 -2.490 0.590 1.00 0.00 O ATOM 194 CB CYS A 15 -0.146 -0.392 2.506 1.00 0.00 C ATOM 195 SG CYS A 15 1.063 0.970 2.533 1.00 0.00 S ATOM 0 H CYS A 15 -1.820 -2.161 2.120 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.947 0.011 0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.040 -0.080 3.046 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.270 -1.244 3.044 1.00 0.00 H new ATOM 200 N ASN A 16 1.209 -0.551 -0.547 1.00 0.00 N ATOM 201 CA ASN A 16 2.379 -0.934 -1.329 1.00 0.00 C ATOM 202 C ASN A 16 3.660 -0.419 -0.679 1.00 0.00 C ATOM 203 O ASN A 16 4.761 -0.828 -1.045 1.00 0.00 O ATOM 204 CB ASN A 16 2.265 -0.394 -2.756 1.00 0.00 C ATOM 205 CG ASN A 16 1.449 -1.303 -3.655 1.00 0.00 C ATOM 206 OD1 ASN A 16 1.994 -2.164 -4.345 1.00 0.00 O ATOM 207 ND2 ASN A 16 0.134 -1.115 -3.650 1.00 0.00 N ATOM 0 H ASN A 16 0.850 0.381 -0.754 1.00 0.00 H new ATOM 0 HA ASN A 16 2.422 -2.023 -1.363 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.807 0.595 -2.732 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.263 -0.273 -3.176 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.467 -1.697 -4.234 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.275 -0.389 -3.062 1.00 0.00 H new ATOM 214 N GLU A 17 3.506 0.481 0.287 1.00 0.00 N ATOM 215 CA GLU A 17 4.650 1.053 0.987 1.00 0.00 C ATOM 216 C GLU A 17 5.244 0.047 1.970 1.00 0.00 C ATOM 217 O GLU A 17 6.463 -0.088 2.077 1.00 0.00 O ATOM 218 CB GLU A 17 4.238 2.326 1.730 1.00 0.00 C ATOM 219 CG GLU A 17 3.530 3.341 0.849 1.00 0.00 C ATOM 220 CD GLU A 17 3.463 4.717 1.484 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.453 5.469 1.373 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.421 5.041 2.091 1.00 0.00 O ATOM 0 H GLU A 17 2.601 0.830 0.602 1.00 0.00 H new ATOM 0 HA GLU A 17 5.409 1.304 0.246 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.583 2.057 2.559 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.126 2.788 2.162 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.048 3.411 -0.107 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.519 2.992 0.639 1.00 0.00 H new ATOM 229 N CYS A 18 4.373 -0.656 2.686 1.00 0.00 N ATOM 230 CA CYS A 18 4.809 -1.648 3.661 1.00 0.00 C ATOM 231 C CYS A 18 4.282 -3.034 3.300 1.00 0.00 C ATOM 232 O CYS A 18 5.016 -4.021 3.348 1.00 0.00 O ATOM 233 CB CYS A 18 4.334 -1.260 5.063 1.00 0.00 C ATOM 234 SG CYS A 18 2.525 -1.130 5.225 1.00 0.00 S ATOM 0 H CYS A 18 3.361 -0.557 2.609 1.00 0.00 H new ATOM 0 HA CYS A 18 5.899 -1.678 3.649 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.700 -1.999 5.776 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.782 -0.304 5.335 1.00 0.00 H new ATOM 239 N GLY A 19 3.005 -3.099 2.936 1.00 0.00 N ATOM 240 CA GLY A 19 2.401 -4.368 2.572 1.00 0.00 C ATOM 241 C GLY A 19 1.210 -4.714 3.442 1.00 0.00 C ATOM 242 O GLY A 19 0.838 -5.882 3.563 1.00 0.00 O ATOM 0 H GLY A 19 2.378 -2.296 2.887 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.087 -4.331 1.529 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.147 -5.158 2.652 1.00 0.00 H new ATOM 246 N LYS A 20 0.609 -3.698 4.052 1.00 0.00 N ATOM 247 CA LYS A 20 -0.547 -3.900 4.917 1.00 0.00 C ATOM 248 C LYS A 20 -1.821 -4.059 4.093 1.00 0.00 C ATOM 249 O LYS A 20 -1.812 -3.880 2.875 1.00 0.00 O ATOM 250 CB LYS A 20 -0.697 -2.724 5.885 1.00 0.00 C ATOM 251 CG LYS A 20 0.050 -2.916 7.194 1.00 0.00 C ATOM 252 CD LYS A 20 -0.508 -2.023 8.290 1.00 0.00 C ATOM 253 CE LYS A 20 0.009 -2.433 9.660 1.00 0.00 C ATOM 254 NZ LYS A 20 1.394 -1.943 9.900 1.00 0.00 N ATOM 0 H LYS A 20 0.904 -2.726 3.963 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.387 -4.815 5.488 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.337 -1.817 5.400 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.755 -2.573 6.099 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.018 -3.959 7.503 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.107 -2.695 7.047 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.234 -0.987 8.092 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.597 -2.072 8.281 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.654 -2.040 10.431 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.012 -3.519 9.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.710 -2.243 10.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.032 -2.338 9.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.410 -0.905 9.844 1.00 0.00 H new ATOM 268 N THR A 21 -2.917 -4.395 4.766 1.00 0.00 N ATOM 269 CA THR A 21 -4.199 -4.578 4.097 1.00 0.00 C ATOM 270 C THR A 21 -5.345 -4.044 4.948 1.00 0.00 C ATOM 271 O THR A 21 -5.329 -4.163 6.174 1.00 0.00 O ATOM 272 CB THR A 21 -4.460 -6.062 3.778 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.519 -6.821 4.991 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.369 -6.621 2.877 1.00 0.00 C ATOM 0 H THR A 21 -2.942 -4.546 5.774 1.00 0.00 H new ATOM 0 HA THR A 21 -4.151 -4.017 3.164 1.00 0.00 H new ATOM 0 HB THR A 21 -5.414 -6.137 3.257 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.687 -7.763 4.780 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.574 -7.670 2.665 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.346 -6.060 1.943 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.404 -6.534 3.377 1.00 0.00 H new ATOM 282 N PHE A 22 -6.340 -3.455 4.292 1.00 0.00 N ATOM 283 CA PHE A 22 -7.495 -2.903 4.990 1.00 0.00 C ATOM 284 C PHE A 22 -8.782 -3.193 4.225 1.00 0.00 C ATOM 285 O PHE A 22 -8.812 -3.142 2.995 1.00 0.00 O ATOM 286 CB PHE A 22 -7.329 -1.393 5.178 1.00 0.00 C ATOM 287 CG PHE A 22 -5.961 -0.994 5.651 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.876 -1.038 4.791 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.760 -0.575 6.957 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.615 -0.672 5.225 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.502 -0.208 7.396 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.428 -0.256 6.528 1.00 0.00 C ATOM 0 H PHE A 22 -6.369 -3.348 3.278 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.560 -3.380 5.968 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.538 -0.892 4.233 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.070 -1.041 5.896 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.016 -1.362 3.770 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.596 -0.535 7.639 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.777 -0.712 4.545 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.359 0.116 8.416 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.444 0.031 6.868 1.00 0.00 H new ATOM 302 N SER A 23 -9.846 -3.499 4.962 1.00 0.00 N ATOM 303 CA SER A 23 -11.136 -3.802 4.354 1.00 0.00 C ATOM 304 C SER A 23 -11.617 -2.639 3.491 1.00 0.00 C ATOM 305 O SER A 23 -11.920 -2.811 2.310 1.00 0.00 O ATOM 306 CB SER A 23 -12.173 -4.112 5.435 1.00 0.00 C ATOM 307 OG SER A 23 -12.243 -3.067 6.389 1.00 0.00 O ATOM 0 H SER A 23 -9.839 -3.543 5.981 1.00 0.00 H new ATOM 0 HA SER A 23 -11.012 -4.678 3.717 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.151 -4.255 4.975 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.915 -5.047 5.933 1.00 0.00 H new ATOM 0 HG SER A 23 -12.914 -3.288 7.068 1.00 0.00 H new ATOM 313 N HIS A 24 -11.683 -1.454 4.090 1.00 0.00 N ATOM 314 CA HIS A 24 -12.127 -0.261 3.378 1.00 0.00 C ATOM 315 C HIS A 24 -10.935 0.586 2.942 1.00 0.00 C ATOM 316 O HIS A 24 -9.837 0.455 3.483 1.00 0.00 O ATOM 317 CB HIS A 24 -13.061 0.568 4.260 1.00 0.00 C ATOM 318 CG HIS A 24 -14.498 0.157 4.162 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.335 0.083 5.256 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.246 -0.201 3.093 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.535 -0.305 4.863 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.508 -0.483 3.554 1.00 0.00 N ATOM 0 H HIS A 24 -11.435 -1.294 5.066 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.669 -0.580 2.488 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.737 0.484 5.297 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.972 1.618 3.983 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.912 -0.255 2.067 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.393 -0.452 5.503 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.296 -0.781 2.980 1.00 0.00 H new ATOM 330 N SER A 25 -11.158 1.452 1.959 1.00 0.00 N ATOM 331 CA SER A 25 -10.102 2.317 1.447 1.00 0.00 C ATOM 332 C SER A 25 -9.718 3.375 2.478 1.00 0.00 C ATOM 333 O SER A 25 -8.538 3.588 2.755 1.00 0.00 O ATOM 334 CB SER A 25 -10.550 2.992 0.150 1.00 0.00 C ATOM 335 OG SER A 25 -11.527 3.987 0.403 1.00 0.00 O ATOM 0 H SER A 25 -12.061 1.573 1.501 1.00 0.00 H new ATOM 0 HA SER A 25 -9.228 1.699 1.243 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.689 3.441 -0.346 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.956 2.244 -0.531 1.00 0.00 H new ATOM 0 HG SER A 25 -11.795 4.404 -0.442 1.00 0.00 H new ATOM 341 N ALA A 26 -10.725 4.034 3.042 1.00 0.00 N ATOM 342 CA ALA A 26 -10.494 5.068 4.043 1.00 0.00 C ATOM 343 C ALA A 26 -9.382 4.664 5.004 1.00 0.00 C ATOM 344 O ALA A 26 -8.538 5.482 5.373 1.00 0.00 O ATOM 345 CB ALA A 26 -11.777 5.356 4.809 1.00 0.00 C ATOM 0 H ALA A 26 -11.708 3.870 2.823 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.180 5.975 3.527 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.590 6.130 5.553 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.546 5.697 4.116 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.115 4.447 5.307 1.00 0.00 H new ATOM 351 N HIS A 27 -9.386 3.397 5.407 1.00 0.00 N ATOM 352 CA HIS A 27 -8.376 2.884 6.326 1.00 0.00 C ATOM 353 C HIS A 27 -6.987 2.945 5.697 1.00 0.00 C ATOM 354 O HIS A 27 -6.029 3.399 6.324 1.00 0.00 O ATOM 355 CB HIS A 27 -8.705 1.446 6.727 1.00 0.00 C ATOM 356 CG HIS A 27 -10.010 1.308 7.449 1.00 0.00 C ATOM 357 ND1 HIS A 27 -11.037 0.506 7.000 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.450 1.875 8.597 1.00 0.00 C ATOM 359 CE1 HIS A 27 -12.055 0.587 7.839 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.724 1.411 8.817 1.00 0.00 N ATOM 0 H HIS A 27 -10.077 2.707 5.112 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.379 3.511 7.217 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.727 0.824 5.832 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.906 1.063 7.362 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.902 2.564 9.223 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.997 0.068 7.742 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.318 1.662 9.607 1.00 0.00 H new ATOM 368 N LEU A 28 -6.886 2.484 4.455 1.00 0.00 N ATOM 369 CA LEU A 28 -5.614 2.485 3.741 1.00 0.00 C ATOM 370 C LEU A 28 -5.097 3.907 3.552 1.00 0.00 C ATOM 371 O LEU A 28 -4.003 4.246 4.003 1.00 0.00 O ATOM 372 CB LEU A 28 -5.770 1.802 2.381 1.00 0.00 C ATOM 373 CG LEU A 28 -4.617 1.997 1.396 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.323 1.441 1.971 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.937 1.336 0.063 1.00 0.00 C ATOM 0 H LEU A 28 -7.669 2.105 3.922 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.890 1.931 4.338 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.903 0.733 2.547 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.685 2.168 1.916 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.486 3.066 1.227 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.514 1.589 1.256 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.085 1.959 2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.441 0.376 2.170 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.105 1.485 -0.626 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.096 0.268 0.215 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.839 1.781 -0.356 1.00 0.00 H new ATOM 387 N SER A 29 -5.892 4.737 2.883 1.00 0.00 N ATOM 388 CA SER A 29 -5.514 6.123 2.633 1.00 0.00 C ATOM 389 C SER A 29 -5.009 6.787 3.910 1.00 0.00 C ATOM 390 O SER A 29 -4.022 7.523 3.894 1.00 0.00 O ATOM 391 CB SER A 29 -6.703 6.905 2.073 1.00 0.00 C ATOM 392 OG SER A 29 -7.701 7.092 3.061 1.00 0.00 O ATOM 0 H SER A 29 -6.802 4.473 2.505 1.00 0.00 H new ATOM 0 HA SER A 29 -4.708 6.127 1.899 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.365 7.874 1.706 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.125 6.371 1.222 1.00 0.00 H new ATOM 0 HG SER A 29 -7.790 6.275 3.595 1.00 0.00 H new ATOM 398 N LYS A 30 -5.695 6.523 5.017 1.00 0.00 N ATOM 399 CA LYS A 30 -5.318 7.092 6.306 1.00 0.00 C ATOM 400 C LYS A 30 -3.992 6.514 6.790 1.00 0.00 C ATOM 401 O LYS A 30 -3.130 7.241 7.285 1.00 0.00 O ATOM 402 CB LYS A 30 -6.411 6.828 7.343 1.00 0.00 C ATOM 403 CG LYS A 30 -6.503 7.898 8.417 1.00 0.00 C ATOM 404 CD LYS A 30 -7.722 7.696 9.302 1.00 0.00 C ATOM 405 CE LYS A 30 -7.410 6.786 10.480 1.00 0.00 C ATOM 406 NZ LYS A 30 -8.499 6.802 11.496 1.00 0.00 N ATOM 0 H LYS A 30 -6.516 5.918 5.047 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.199 8.168 6.179 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.372 6.753 6.834 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.225 5.864 7.817 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.601 7.879 9.029 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.551 8.881 7.949 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.071 8.661 9.669 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.533 7.267 8.714 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.262 5.767 10.123 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.475 7.100 10.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.249 6.170 12.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.624 7.770 11.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.386 6.478 11.060 1.00 0.00 H new ATOM 420 N HIS A 31 -3.835 5.202 6.642 1.00 0.00 N ATOM 421 CA HIS A 31 -2.612 4.527 7.062 1.00 0.00 C ATOM 422 C HIS A 31 -1.437 4.929 6.177 1.00 0.00 C ATOM 423 O HIS A 31 -0.280 4.677 6.513 1.00 0.00 O ATOM 424 CB HIS A 31 -2.802 3.010 7.020 1.00 0.00 C ATOM 425 CG HIS A 31 -1.524 2.252 6.833 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.734 1.838 7.885 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.901 1.831 5.708 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.321 1.197 7.414 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.243 1.179 6.096 1.00 0.00 N ATOM 0 H HIS A 31 -4.539 4.586 6.235 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.392 4.830 8.086 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.275 2.685 7.947 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.485 2.760 6.209 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.933 2.001 8.872 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.241 1.980 4.694 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.112 0.762 8.006 1.00 0.00 H new ATOM 437 N GLN A 32 -1.742 5.555 5.045 1.00 0.00 N ATOM 438 CA GLN A 32 -0.711 5.991 4.111 1.00 0.00 C ATOM 439 C GLN A 32 -0.058 7.285 4.586 1.00 0.00 C ATOM 440 O GLN A 32 1.139 7.498 4.389 1.00 0.00 O ATOM 441 CB GLN A 32 -1.306 6.188 2.716 1.00 0.00 C ATOM 442 CG GLN A 32 -1.650 4.885 2.012 1.00 0.00 C ATOM 443 CD GLN A 32 -1.566 4.998 0.502 1.00 0.00 C ATOM 444 OE1 GLN A 32 -2.301 5.769 -0.116 1.00 0.00 O ATOM 445 NE2 GLN A 32 -0.668 4.227 -0.100 1.00 0.00 N ATOM 0 H GLN A 32 -2.695 5.772 4.753 1.00 0.00 H new ATOM 0 HA GLN A 32 0.053 5.215 4.065 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.207 6.796 2.797 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.598 6.746 2.104 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.972 4.102 2.352 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.657 4.579 2.294 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.080 3.603 0.452 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.566 4.259 -1.114 1.00 0.00 H new ATOM 454 N LEU A 33 -0.852 8.147 5.211 1.00 0.00 N ATOM 455 CA LEU A 33 -0.352 9.422 5.714 1.00 0.00 C ATOM 456 C LEU A 33 0.794 9.207 6.698 1.00 0.00 C ATOM 457 O LEU A 33 1.592 10.113 6.944 1.00 0.00 O ATOM 458 CB LEU A 33 -1.479 10.204 6.390 1.00 0.00 C ATOM 459 CG LEU A 33 -2.638 10.627 5.487 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.824 11.089 6.320 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.195 11.726 4.531 1.00 0.00 C ATOM 0 H LEU A 33 -1.845 7.987 5.382 1.00 0.00 H new ATOM 0 HA LEU A 33 0.023 9.997 4.867 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.880 9.596 7.201 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.052 11.099 6.843 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.949 9.764 4.899 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.639 11.386 5.660 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.157 10.274 6.963 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.528 11.939 6.935 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.032 12.015 3.896 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.857 12.591 5.102 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.378 11.360 3.910 1.00 0.00 H new ATOM 473 N ILE A 34 0.871 8.004 7.255 1.00 0.00 N ATOM 474 CA ILE A 34 1.922 7.670 8.209 1.00 0.00 C ATOM 475 C ILE A 34 3.264 7.493 7.508 1.00 0.00 C ATOM 476 O ILE A 34 4.319 7.743 8.092 1.00 0.00 O ATOM 477 CB ILE A 34 1.588 6.383 8.986 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.037 5.152 8.195 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.097 6.314 9.281 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.456 3.855 8.714 1.00 0.00 C ATOM 0 H ILE A 34 0.219 7.244 7.063 1.00 0.00 H new ATOM 0 HA ILE A 34 1.988 8.502 8.910 1.00 0.00 H new ATOM 0 HB ILE A 34 2.126 6.399 9.934 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.751 5.277 7.151 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.125 5.090 8.222 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.123 5.399 9.831 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.196 7.176 9.880 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.460 6.317 8.344 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.817 3.026 8.106 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.764 3.707 9.749 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.368 3.897 8.661 1.00 0.00 H new ATOM 492 N HIS A 35 3.218 7.063 6.251 1.00 0.00 N ATOM 493 CA HIS A 35 4.431 6.856 5.469 1.00 0.00 C ATOM 494 C HIS A 35 5.000 8.186 4.984 1.00 0.00 C ATOM 495 O HIS A 35 6.213 8.340 4.847 1.00 0.00 O ATOM 496 CB HIS A 35 4.144 5.946 4.274 1.00 0.00 C ATOM 497 CG HIS A 35 4.015 4.499 4.640 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.071 3.743 5.104 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.946 3.670 4.611 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.657 2.512 5.342 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.371 2.441 5.051 1.00 0.00 N ATOM 0 H HIS A 35 2.354 6.851 5.753 1.00 0.00 H new ATOM 0 HA HIS A 35 5.170 6.378 6.112 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.223 6.274 3.791 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.944 6.057 3.543 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.023 4.082 5.242 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.944 3.927 4.300 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.267 1.701 5.712 1.00 0.00 H new ATOM 509 N ALA A 36 4.115 9.144 4.727 1.00 0.00 N ATOM 510 CA ALA A 36 4.528 10.461 4.259 1.00 0.00 C ATOM 511 C ALA A 36 5.043 11.316 5.412 1.00 0.00 C ATOM 512 O ALA A 36 4.593 12.444 5.610 1.00 0.00 O ATOM 513 CB ALA A 36 3.373 11.158 3.557 1.00 0.00 C ATOM 0 H ALA A 36 3.107 9.032 4.835 1.00 0.00 H new ATOM 0 HA ALA A 36 5.343 10.328 3.548 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.696 12.140 3.213 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.053 10.561 2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.541 11.272 4.252 1.00 0.00 H new ATOM 519 N GLY A 37 5.989 10.771 6.172 1.00 0.00 N ATOM 520 CA GLY A 37 6.548 11.498 7.296 1.00 0.00 C ATOM 521 C GLY A 37 5.488 11.937 8.287 1.00 0.00 C ATOM 522 O GLY A 37 4.604 11.160 8.645 1.00 0.00 O ATOM 0 H GLY A 37 6.378 9.839 6.029 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.278 10.869 7.805 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.083 12.374 6.929 1.00 0.00 H new ATOM 526 N GLU A 38 5.578 13.187 8.732 1.00 0.00 N ATOM 527 CA GLU A 38 4.620 13.727 9.690 1.00 0.00 C ATOM 528 C GLU A 38 4.316 12.710 10.787 1.00 0.00 C ATOM 529 O GLU A 38 3.233 12.716 11.370 1.00 0.00 O ATOM 530 CB GLU A 38 3.326 14.129 8.979 1.00 0.00 C ATOM 531 CG GLU A 38 2.553 12.951 8.410 1.00 0.00 C ATOM 532 CD GLU A 38 1.081 13.258 8.216 1.00 0.00 C ATOM 533 OE1 GLU A 38 0.484 13.890 9.112 1.00 0.00 O ATOM 534 OE2 GLU A 38 0.527 12.866 7.168 1.00 0.00 O ATOM 0 H GLU A 38 6.304 13.844 8.445 1.00 0.00 H new ATOM 0 HA GLU A 38 5.063 14.610 10.150 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.688 14.667 9.680 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.565 14.820 8.171 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.989 12.663 7.454 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.657 12.096 9.078 1.00 0.00 H new ATOM 541 N ASN A 39 5.281 11.838 11.062 1.00 0.00 N ATOM 542 CA ASN A 39 5.117 10.815 12.087 1.00 0.00 C ATOM 543 C ASN A 39 6.383 10.680 12.929 1.00 0.00 C ATOM 544 O ASN A 39 7.503 10.805 12.434 1.00 0.00 O ATOM 545 CB ASN A 39 4.772 9.470 11.445 1.00 0.00 C ATOM 546 CG ASN A 39 5.846 8.996 10.484 1.00 0.00 C ATOM 547 OD1 ASN A 39 6.606 9.798 9.941 1.00 0.00 O ATOM 548 ND2 ASN A 39 5.912 7.687 10.270 1.00 0.00 N ATOM 0 H ASN A 39 6.184 11.820 10.589 1.00 0.00 H new ATOM 0 HA ASN A 39 4.299 11.119 12.740 1.00 0.00 H new ATOM 0 HB2 ASN A 39 4.632 8.723 12.226 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.825 9.557 10.913 1.00 0.00 H new ATOM 0 HD21 ASN A 39 6.614 7.309 9.633 1.00 0.00 H new ATOM 0 HD22 ASN A 39 5.261 7.060 10.742 1.00 0.00 H new ATOM 555 N PRO A 40 6.202 10.417 14.231 1.00 0.00 N ATOM 556 CA PRO A 40 7.318 10.258 15.169 1.00 0.00 C ATOM 557 C PRO A 40 8.106 8.977 14.920 1.00 0.00 C ATOM 558 O PRO A 40 9.096 8.705 15.598 1.00 0.00 O ATOM 559 CB PRO A 40 6.628 10.205 16.535 1.00 0.00 C ATOM 560 CG PRO A 40 5.252 9.713 16.246 1.00 0.00 C ATOM 561 CD PRO A 40 4.895 10.255 14.890 1.00 0.00 C ATOM 0 HA PRO A 40 8.047 11.063 15.075 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.152 9.536 17.218 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.606 11.188 17.006 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.218 8.624 16.252 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.547 10.058 17.002 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.250 9.569 14.340 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.362 11.203 14.964 1.00 0.00 H new ATOM 569 N SER A 41 7.661 8.194 13.942 1.00 0.00 N ATOM 570 CA SER A 41 8.323 6.940 13.606 1.00 0.00 C ATOM 571 C SER A 41 9.582 7.194 12.783 1.00 0.00 C ATOM 572 O SER A 41 9.834 8.314 12.342 1.00 0.00 O ATOM 573 CB SER A 41 7.370 6.027 12.832 1.00 0.00 C ATOM 574 OG SER A 41 6.295 5.601 13.651 1.00 0.00 O ATOM 0 H SER A 41 6.845 8.407 13.369 1.00 0.00 H new ATOM 0 HA SER A 41 8.610 6.449 14.536 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.981 6.556 11.962 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.914 5.159 12.460 1.00 0.00 H new ATOM 0 HG SER A 41 5.699 5.020 13.133 1.00 0.00 H new ATOM 580 N GLY A 42 10.372 6.143 12.581 1.00 0.00 N ATOM 581 CA GLY A 42 11.596 6.272 11.812 1.00 0.00 C ATOM 582 C GLY A 42 11.849 5.073 10.919 1.00 0.00 C ATOM 583 O GLY A 42 10.934 4.326 10.573 1.00 0.00 O ATOM 0 H GLY A 42 10.186 5.205 12.936 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.544 7.172 11.200 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.438 6.398 12.493 1.00 0.00 H new ATOM 587 N PRO A 43 13.118 4.878 10.531 1.00 0.00 N ATOM 588 CA PRO A 43 13.518 3.763 9.667 1.00 0.00 C ATOM 589 C PRO A 43 13.424 2.417 10.377 1.00 0.00 C ATOM 590 O PRO A 43 14.067 2.200 11.404 1.00 0.00 O ATOM 591 CB PRO A 43 14.974 4.086 9.322 1.00 0.00 C ATOM 592 CG PRO A 43 15.451 4.932 10.452 1.00 0.00 C ATOM 593 CD PRO A 43 14.259 5.729 10.905 1.00 0.00 C ATOM 0 HA PRO A 43 12.870 3.670 8.795 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.570 3.178 9.228 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.048 4.615 8.372 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.840 4.316 11.263 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.261 5.588 10.133 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.285 5.917 11.978 1.00 0.00 H new ATOM 0 HD3 PRO A 43 14.214 6.700 10.413 1.00 0.00 H new ATOM 601 N SER A 44 12.620 1.515 9.823 1.00 0.00 N ATOM 602 CA SER A 44 12.440 0.190 10.405 1.00 0.00 C ATOM 603 C SER A 44 13.039 -0.885 9.504 1.00 0.00 C ATOM 604 O SER A 44 13.939 -1.621 9.911 1.00 0.00 O ATOM 605 CB SER A 44 10.954 -0.091 10.636 1.00 0.00 C ATOM 606 OG SER A 44 10.748 -1.427 11.061 1.00 0.00 O ATOM 0 H SER A 44 12.083 1.678 8.971 1.00 0.00 H new ATOM 0 HA SER A 44 12.960 0.167 11.363 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.563 0.597 11.386 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.399 0.091 9.716 1.00 0.00 H new ATOM 0 HG SER A 44 9.791 -1.581 11.203 1.00 0.00 H new ATOM 612 N SER A 45 12.532 -0.971 8.279 1.00 0.00 N ATOM 613 CA SER A 45 13.013 -1.959 7.320 1.00 0.00 C ATOM 614 C SER A 45 13.640 -1.278 6.107 1.00 0.00 C ATOM 615 O SER A 45 13.171 -0.235 5.654 1.00 0.00 O ATOM 616 CB SER A 45 11.866 -2.867 6.873 1.00 0.00 C ATOM 617 OG SER A 45 12.344 -4.152 6.511 1.00 0.00 O ATOM 0 H SER A 45 11.788 -0.369 7.927 1.00 0.00 H new ATOM 0 HA SER A 45 13.776 -2.564 7.810 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.137 -2.960 7.678 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.350 -2.416 6.026 1.00 0.00 H new ATOM 0 HG SER A 45 11.592 -4.714 6.231 1.00 0.00 H new ATOM 623 N GLY A 46 14.706 -1.878 5.585 1.00 0.00 N ATOM 624 CA GLY A 46 15.381 -1.317 4.429 1.00 0.00 C ATOM 625 C GLY A 46 16.096 -2.370 3.607 1.00 0.00 C ATOM 626 O GLY A 46 16.736 -3.248 4.184 1.00 0.00 O ATOM 0 H GLY A 46 15.114 -2.742 5.942 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.653 -0.803 3.801 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.101 -0.569 4.760 1.00 0.00 H new TER 630 GLY A 46 HETATM 631 ZN ZN A 201 1.809 1.078 4.700 1.00 0.00 ZN