USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 348 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 3 HIS : no HD1:sc= -0.889 K(o=-1.3,f=-2.4) USER MOD Set 1.2: A 6 LYS NZ :NH3+ 161:sc= -0.457 (180deg=-1.11) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00536 USER MOD Single : A 12 GLN : amide:sc= -0.412 X(o=-0.41,f=-0.0033) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0457 K(o=-0.046,f=-2.6) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= -0.0523 (180deg=-0.413) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0796 USER MOD Single : A 29 GLN : amide:sc= -0.927 K(o=-0.93,f=-2.6!) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0307 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0219) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 158:sc= 0 (180deg=-0.139) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.595 10.996 -6.712 1.00 43.32 N ATOM 2 CA GLY A 1 -3.011 12.136 -5.915 1.00 60.24 C ATOM 3 C GLY A 1 -2.194 12.285 -4.646 1.00 74.13 C ATOM 4 O GLY A 1 -2.653 11.931 -3.560 1.00 34.03 O ATOM 0 H1 GLY A 1 -3.183 10.937 -7.568 1.00 43.32 H new ATOM 0 H2 GLY A 1 -1.598 11.108 -6.984 1.00 43.32 H new ATOM 0 H3 GLY A 1 -2.706 10.124 -6.156 1.00 43.32 H new ATOM 0 HA2 GLY A 1 -2.920 13.044 -6.511 1.00 60.24 H new ATOM 0 HA3 GLY A 1 -4.064 12.029 -5.655 1.00 60.24 H new ATOM 10 N ILE A 2 -0.982 12.810 -4.785 1.00 75.34 N ATOM 11 CA ILE A 2 -0.099 13.004 -3.640 1.00 71.21 C ATOM 12 C ILE A 2 1.035 13.966 -3.978 1.00 71.22 C ATOM 13 O ILE A 2 1.702 13.819 -5.003 1.00 12.35 O ATOM 14 CB ILE A 2 0.500 11.669 -3.158 1.00 31.22 C ATOM 15 CG1 ILE A 2 1.360 11.891 -1.912 1.00 3.34 C ATOM 16 CG2 ILE A 2 1.320 11.026 -4.266 1.00 13.43 C ATOM 17 CD1 ILE A 2 0.573 12.375 -0.715 1.00 12.11 C ATOM 0 H ILE A 2 -0.588 13.109 -5.677 1.00 75.34 H new ATOM 0 HA ILE A 2 -0.706 13.429 -2.841 1.00 71.21 H new ATOM 0 HB ILE A 2 -0.316 10.995 -2.898 1.00 31.22 H new ATOM 0 HG12 ILE A 2 1.861 10.958 -1.655 1.00 3.34 H new ATOM 0 HG13 ILE A 2 2.139 12.617 -2.143 1.00 3.34 H new ATOM 0 HG21 ILE A 2 1.737 10.084 -3.910 1.00 13.43 H new ATOM 0 HG22 ILE A 2 0.681 10.838 -5.129 1.00 13.43 H new ATOM 0 HG23 ILE A 2 2.131 11.695 -4.554 1.00 13.43 H new ATOM 0 HD11 ILE A 2 1.246 12.511 0.132 1.00 12.11 H new ATOM 0 HD12 ILE A 2 0.094 13.324 -0.954 1.00 12.11 H new ATOM 0 HD13 ILE A 2 -0.189 11.639 -0.459 1.00 12.11 H new ATOM 29 N HIS A 3 1.251 14.948 -3.108 1.00 62.44 N ATOM 30 CA HIS A 3 2.306 15.932 -3.314 1.00 45.41 C ATOM 31 C HIS A 3 3.656 15.249 -3.503 1.00 74.35 C ATOM 32 O HIS A 3 4.069 14.424 -2.688 1.00 75.32 O ATOM 33 CB HIS A 3 2.372 16.894 -2.127 1.00 21.00 C ATOM 34 CG HIS A 3 2.562 16.208 -0.809 1.00 35.15 C ATOM 35 ND1 HIS A 3 3.792 16.069 -0.203 1.00 52.45 N ATOM 36 CD2 HIS A 3 1.667 15.621 0.021 1.00 33.45 C ATOM 37 CE1 HIS A 3 3.648 15.425 0.942 1.00 4.25 C ATOM 38 NE2 HIS A 3 2.366 15.142 1.101 1.00 11.04 N ATOM 0 H HIS A 3 0.709 15.083 -2.254 1.00 62.44 H new ATOM 0 HA HIS A 3 2.073 16.495 -4.218 1.00 45.41 H new ATOM 0 HB2 HIS A 3 3.192 17.595 -2.284 1.00 21.00 H new ATOM 0 HB3 HIS A 3 1.453 17.480 -2.093 1.00 21.00 H new ATOM 0 HD2 HIS A 3 0.601 15.544 -0.137 1.00 33.45 H new ATOM 0 HE1 HIS A 3 4.441 15.173 1.630 1.00 4.25 H new ATOM 0 HE2 HIS A 3 1.962 14.648 1.897 1.00 11.04 H new ATOM 46 N LYS A 4 4.341 15.597 -4.588 1.00 51.42 N ATOM 47 CA LYS A 4 5.646 15.018 -4.888 1.00 54.23 C ATOM 48 C LYS A 4 6.713 16.105 -4.995 1.00 64.34 C ATOM 49 O LYS A 4 7.602 16.032 -5.843 1.00 63.41 O ATOM 50 CB LYS A 4 5.586 14.218 -6.192 1.00 25.45 C ATOM 51 CG LYS A 4 5.203 15.055 -7.400 1.00 44.13 C ATOM 52 CD LYS A 4 3.697 15.085 -7.604 1.00 62.35 C ATOM 53 CE LYS A 4 3.337 15.225 -9.074 1.00 33.50 C ATOM 54 NZ LYS A 4 3.735 16.553 -9.619 1.00 72.34 N ATOM 0 H LYS A 4 4.014 16.277 -5.274 1.00 51.42 H new ATOM 0 HA LYS A 4 5.914 14.349 -4.070 1.00 54.23 H new ATOM 0 HB2 LYS A 4 6.558 13.758 -6.372 1.00 25.45 H new ATOM 0 HB3 LYS A 4 4.866 13.407 -6.079 1.00 25.45 H new ATOM 0 HG2 LYS A 4 5.574 16.072 -7.271 1.00 44.13 H new ATOM 0 HG3 LYS A 4 5.684 14.651 -8.291 1.00 44.13 H new ATOM 0 HD2 LYS A 4 3.257 14.171 -7.206 1.00 62.35 H new ATOM 0 HD3 LYS A 4 3.269 15.916 -7.043 1.00 62.35 H new ATOM 0 HE2 LYS A 4 3.828 14.436 -9.645 1.00 33.50 H new ATOM 0 HE3 LYS A 4 2.263 15.088 -9.199 1.00 33.50 H new ATOM 0 HZ1 LYS A 4 3.472 16.609 -10.624 1.00 72.34 H new ATOM 0 HZ2 LYS A 4 3.247 17.305 -9.091 1.00 72.34 H new ATOM 0 HZ3 LYS A 4 4.764 16.674 -9.523 1.00 72.34 H new ATOM 68 N GLN A 5 6.616 17.109 -4.129 1.00 1.01 N ATOM 69 CA GLN A 5 7.573 18.209 -4.127 1.00 72.34 C ATOM 70 C GLN A 5 7.798 18.731 -2.713 1.00 10.50 C ATOM 71 O GLN A 5 8.934 18.960 -2.297 1.00 10.35 O ATOM 72 CB GLN A 5 7.081 19.342 -5.030 1.00 61.52 C ATOM 73 CG GLN A 5 5.660 19.789 -4.727 1.00 54.15 C ATOM 74 CD GLN A 5 5.124 20.767 -5.753 1.00 51.41 C ATOM 75 OE1 GLN A 5 5.890 21.469 -6.416 1.00 70.20 O ATOM 76 NE2 GLN A 5 3.804 20.820 -5.887 1.00 52.23 N ATOM 0 H GLN A 5 5.886 17.183 -3.421 1.00 1.01 H new ATOM 0 HA GLN A 5 8.521 17.834 -4.511 1.00 72.34 H new ATOM 0 HB2 GLN A 5 7.751 20.195 -4.926 1.00 61.52 H new ATOM 0 HB3 GLN A 5 7.137 19.017 -6.069 1.00 61.52 H new ATOM 0 HG2 GLN A 5 5.009 18.916 -4.689 1.00 54.15 H new ATOM 0 HG3 GLN A 5 5.631 20.251 -3.740 1.00 54.15 H new ATOM 0 HE21 GLN A 5 3.209 20.220 -5.316 1.00 52.23 H new ATOM 0 HE22 GLN A 5 3.385 21.461 -6.561 1.00 52.23 H new ATOM 85 N LYS A 6 6.708 18.920 -1.977 1.00 4.23 N ATOM 86 CA LYS A 6 6.785 19.415 -0.606 1.00 54.33 C ATOM 87 C LYS A 6 7.831 18.643 0.193 1.00 21.30 C ATOM 88 O LYS A 6 8.591 19.228 0.963 1.00 34.23 O ATOM 89 CB LYS A 6 5.421 19.303 0.076 1.00 25.41 C ATOM 90 CG LYS A 6 4.341 20.143 -0.583 1.00 2.41 C ATOM 91 CD LYS A 6 3.281 20.573 0.417 1.00 41.10 C ATOM 92 CE LYS A 6 2.399 19.405 0.833 1.00 2.34 C ATOM 93 NZ LYS A 6 3.017 18.609 1.929 1.00 61.41 N ATOM 0 H LYS A 6 5.760 18.738 -2.306 1.00 4.23 H new ATOM 0 HA LYS A 6 7.081 20.463 -0.641 1.00 54.33 H new ATOM 0 HB2 LYS A 6 5.108 18.259 0.075 1.00 25.41 H new ATOM 0 HB3 LYS A 6 5.519 19.606 1.119 1.00 25.41 H new ATOM 0 HG2 LYS A 6 4.792 21.025 -1.038 1.00 2.41 H new ATOM 0 HG3 LYS A 6 3.875 19.573 -1.386 1.00 2.41 H new ATOM 0 HD2 LYS A 6 3.762 20.999 1.298 1.00 41.10 H new ATOM 0 HD3 LYS A 6 2.664 21.358 -0.020 1.00 41.10 H new ATOM 0 HE2 LYS A 6 1.429 19.780 1.159 1.00 2.34 H new ATOM 0 HE3 LYS A 6 2.219 18.761 -0.028 1.00 2.34 H new ATOM 0 HZ1 LYS A 6 2.285 18.041 2.401 1.00 61.41 H new ATOM 0 HZ2 LYS A 6 3.743 17.978 1.533 1.00 61.41 H new ATOM 0 HZ3 LYS A 6 3.455 19.251 2.620 1.00 61.41 H new ATOM 107 N GLU A 7 7.861 17.327 0.003 1.00 3.21 N ATOM 108 CA GLU A 7 8.815 16.477 0.707 1.00 3.24 C ATOM 109 C GLU A 7 10.224 17.053 0.621 1.00 71.20 C ATOM 110 O GLU A 7 10.978 17.025 1.594 1.00 13.41 O ATOM 111 CB GLU A 7 8.793 15.062 0.126 1.00 12.35 C ATOM 112 CG GLU A 7 8.805 15.027 -1.392 1.00 54.21 C ATOM 113 CD GLU A 7 8.936 13.619 -1.942 1.00 42.25 C ATOM 114 OE1 GLU A 7 8.434 12.680 -1.292 1.00 74.54 O ATOM 115 OE2 GLU A 7 9.540 13.458 -3.023 1.00 52.25 O ATOM 0 H GLU A 7 7.237 16.827 -0.631 1.00 3.21 H new ATOM 0 HA GLU A 7 8.523 16.436 1.756 1.00 3.24 H new ATOM 0 HB2 GLU A 7 9.656 14.511 0.500 1.00 12.35 H new ATOM 0 HB3 GLU A 7 7.904 14.544 0.486 1.00 12.35 H new ATOM 0 HG2 GLU A 7 7.887 15.477 -1.769 1.00 54.21 H new ATOM 0 HG3 GLU A 7 9.632 15.635 -1.759 1.00 54.21 H new ATOM 122 N LYS A 8 10.574 17.574 -0.550 1.00 22.34 N ATOM 123 CA LYS A 8 11.892 18.159 -0.765 1.00 10.41 C ATOM 124 C LYS A 8 12.253 19.119 0.365 1.00 23.14 C ATOM 125 O LYS A 8 13.388 19.137 0.838 1.00 2.30 O ATOM 126 CB LYS A 8 11.935 18.893 -2.107 1.00 1.21 C ATOM 127 CG LYS A 8 11.670 17.995 -3.301 1.00 63.34 C ATOM 128 CD LYS A 8 11.629 18.786 -4.597 1.00 34.31 C ATOM 129 CE LYS A 8 11.730 17.873 -5.810 1.00 41.42 C ATOM 130 NZ LYS A 8 11.126 18.494 -7.021 1.00 74.32 N ATOM 0 H LYS A 8 9.962 17.603 -1.366 1.00 22.34 H new ATOM 0 HA LYS A 8 12.623 17.350 -0.778 1.00 10.41 H new ATOM 0 HB2 LYS A 8 11.197 19.696 -2.096 1.00 1.21 H new ATOM 0 HB3 LYS A 8 12.913 19.360 -2.225 1.00 1.21 H new ATOM 0 HG2 LYS A 8 12.447 17.233 -3.364 1.00 63.34 H new ATOM 0 HG3 LYS A 8 10.723 17.474 -3.162 1.00 63.34 H new ATOM 0 HD2 LYS A 8 10.702 19.358 -4.647 1.00 34.31 H new ATOM 0 HD3 LYS A 8 12.448 19.505 -4.612 1.00 34.31 H new ATOM 0 HE2 LYS A 8 12.777 17.641 -6.004 1.00 41.42 H new ATOM 0 HE3 LYS A 8 11.229 16.929 -5.597 1.00 41.42 H new ATOM 0 HZ1 LYS A 8 11.214 17.842 -7.826 1.00 74.32 H new ATOM 0 HZ2 LYS A 8 10.120 18.692 -6.845 1.00 74.32 H new ATOM 0 HZ3 LYS A 8 11.621 19.382 -7.239 1.00 74.32 H new ATOM 144 N SER A 9 11.277 19.915 0.791 1.00 51.42 N ATOM 145 CA SER A 9 11.494 20.880 1.863 1.00 24.10 C ATOM 146 C SER A 9 11.142 20.273 3.219 1.00 3.30 C ATOM 147 O SER A 9 12.025 19.973 4.024 1.00 74.30 O ATOM 148 CB SER A 9 10.657 22.137 1.623 1.00 64.44 C ATOM 149 OG SER A 9 9.443 21.823 0.965 1.00 72.42 O ATOM 0 H SER A 9 10.330 19.911 0.411 1.00 51.42 H new ATOM 0 HA SER A 9 12.550 21.150 1.867 1.00 24.10 H new ATOM 0 HB2 SER A 9 10.443 22.623 2.575 1.00 64.44 H new ATOM 0 HB3 SER A 9 11.226 22.848 1.024 1.00 64.44 H new ATOM 0 HG SER A 9 8.925 22.643 0.825 1.00 72.42 H new ATOM 155 N ARG A 10 9.848 20.097 3.464 1.00 31.34 N ATOM 156 CA ARG A 10 9.380 19.528 4.722 1.00 61.14 C ATOM 157 C ARG A 10 9.780 18.061 4.837 1.00 75.40 C ATOM 158 O ARG A 10 9.507 17.258 3.941 1.00 1.35 O ATOM 159 CB ARG A 10 7.860 19.663 4.832 1.00 72.12 C ATOM 160 CG ARG A 10 7.338 19.540 6.255 1.00 12.31 C ATOM 161 CD ARG A 10 7.877 20.651 7.143 1.00 63.44 C ATOM 162 NE ARG A 10 7.177 20.713 8.424 1.00 31.33 N ATOM 163 CZ ARG A 10 7.238 21.757 9.244 1.00 54.52 C ATOM 164 NH1 ARG A 10 7.965 22.818 8.918 1.00 4.45 N ATOM 165 NH2 ARG A 10 6.575 21.741 10.392 1.00 71.41 N ATOM 0 H ARG A 10 9.105 20.340 2.808 1.00 31.34 H new ATOM 0 HA ARG A 10 9.848 20.079 5.538 1.00 61.14 H new ATOM 0 HB2 ARG A 10 7.559 20.629 4.426 1.00 72.12 H new ATOM 0 HB3 ARG A 10 7.390 18.898 4.214 1.00 72.12 H new ATOM 0 HG2 ARG A 10 6.249 19.574 6.248 1.00 12.31 H new ATOM 0 HG3 ARG A 10 7.624 18.572 6.667 1.00 12.31 H new ATOM 0 HD2 ARG A 10 8.941 20.492 7.318 1.00 63.44 H new ATOM 0 HD3 ARG A 10 7.778 21.607 6.629 1.00 63.44 H new ATOM 0 HE ARG A 10 6.611 19.912 8.704 1.00 31.33 H new ATOM 0 HH11 ARG A 10 8.478 22.833 8.037 1.00 4.45 H new ATOM 0 HH12 ARG A 10 8.011 23.618 9.549 1.00 4.45 H new ATOM 0 HH21 ARG A 10 6.017 20.926 10.647 1.00 71.41 H new ATOM 0 HH22 ARG A 10 6.623 22.543 11.020 1.00 71.41 H new ATOM 179 N LEU A 11 10.427 17.714 5.944 1.00 73.32 N ATOM 180 CA LEU A 11 10.865 16.343 6.177 1.00 52.04 C ATOM 181 C LEU A 11 9.744 15.508 6.786 1.00 32.30 C ATOM 182 O LEU A 11 9.593 14.328 6.468 1.00 45.24 O ATOM 183 CB LEU A 11 12.087 16.326 7.099 1.00 71.33 C ATOM 184 CG LEU A 11 11.844 16.765 8.543 1.00 32.42 C ATOM 185 CD1 LEU A 11 11.501 15.567 9.415 1.00 34.22 C ATOM 186 CD2 LEU A 11 13.062 17.494 9.091 1.00 72.32 C ATOM 0 H LEU A 11 10.660 18.364 6.695 1.00 73.32 H new ATOM 0 HA LEU A 11 11.136 15.907 5.215 1.00 52.04 H new ATOM 0 HB2 LEU A 11 12.494 15.315 7.111 1.00 71.33 H new ATOM 0 HB3 LEU A 11 12.852 16.972 6.668 1.00 71.33 H new ATOM 0 HG LEU A 11 10.998 17.452 8.556 1.00 32.42 H new ATOM 0 HD11 LEU A 11 11.331 15.899 10.439 1.00 34.22 H new ATOM 0 HD12 LEU A 11 10.599 15.087 9.035 1.00 34.22 H new ATOM 0 HD13 LEU A 11 12.326 14.855 9.396 1.00 34.22 H new ATOM 0 HD21 LEU A 11 12.871 17.799 10.120 1.00 72.32 H new ATOM 0 HD22 LEU A 11 13.926 16.830 9.064 1.00 72.32 H new ATOM 0 HD23 LEU A 11 13.263 18.376 8.482 1.00 72.32 H new ATOM 198 N GLN A 12 8.958 16.130 7.660 1.00 74.41 N ATOM 199 CA GLN A 12 7.849 15.443 8.311 1.00 44.34 C ATOM 200 C GLN A 12 7.004 14.685 7.294 1.00 33.14 C ATOM 201 O GLN A 12 6.805 13.478 7.412 1.00 1.41 O ATOM 202 CB GLN A 12 6.978 16.444 9.070 1.00 2.33 C ATOM 203 CG GLN A 12 6.254 15.841 10.264 1.00 12.12 C ATOM 204 CD GLN A 12 7.148 15.707 11.481 1.00 10.04 C ATOM 205 OE1 GLN A 12 7.162 16.575 12.354 1.00 11.51 O ATOM 206 NE2 GLN A 12 7.900 14.614 11.545 1.00 4.14 N ATOM 0 H GLN A 12 9.069 17.107 7.933 1.00 74.41 H new ATOM 0 HA GLN A 12 8.265 14.724 9.017 1.00 44.34 H new ATOM 0 HB2 GLN A 12 7.603 17.269 9.413 1.00 2.33 H new ATOM 0 HB3 GLN A 12 6.242 16.865 8.385 1.00 2.33 H new ATOM 0 HG2 GLN A 12 5.395 16.463 10.515 1.00 12.12 H new ATOM 0 HG3 GLN A 12 5.867 14.859 9.992 1.00 12.12 H new ATOM 0 HE21 GLN A 12 7.856 13.920 10.798 1.00 4.14 H new ATOM 0 HE22 GLN A 12 8.521 14.468 12.341 1.00 4.14 H new ATOM 215 N GLY A 13 6.506 15.405 6.292 1.00 55.25 N ATOM 216 CA GLY A 13 5.688 14.784 5.267 1.00 65.13 C ATOM 217 C GLY A 13 6.309 13.514 4.719 1.00 73.52 C ATOM 218 O GLY A 13 5.646 12.481 4.624 1.00 11.14 O ATOM 0 H GLY A 13 6.655 16.407 6.173 1.00 55.25 H new ATOM 0 HA2 GLY A 13 4.705 14.555 5.680 1.00 65.13 H new ATOM 0 HA3 GLY A 13 5.534 15.491 4.452 1.00 65.13 H new ATOM 222 N GLY A 14 7.586 13.591 4.356 1.00 50.05 N ATOM 223 CA GLY A 14 8.274 12.431 3.817 1.00 32.24 C ATOM 224 C GLY A 14 8.060 11.189 4.656 1.00 55.44 C ATOM 225 O GLY A 14 7.885 10.093 4.123 1.00 62.00 O ATOM 0 H GLY A 14 8.156 14.434 4.425 1.00 50.05 H new ATOM 0 HA2 GLY A 14 7.924 12.244 2.802 1.00 32.24 H new ATOM 0 HA3 GLY A 14 9.341 12.643 3.753 1.00 32.24 H new ATOM 229 N VAL A 15 8.078 11.356 5.976 1.00 21.35 N ATOM 230 CA VAL A 15 7.885 10.238 6.892 1.00 12.20 C ATOM 231 C VAL A 15 6.676 9.401 6.489 1.00 74.34 C ATOM 232 O VAL A 15 6.726 8.169 6.508 1.00 72.41 O ATOM 233 CB VAL A 15 7.698 10.725 8.340 1.00 75.44 C ATOM 234 CG1 VAL A 15 7.547 9.542 9.286 1.00 53.50 C ATOM 235 CG2 VAL A 15 8.864 11.608 8.759 1.00 32.04 C ATOM 0 H VAL A 15 8.224 12.255 6.434 1.00 21.35 H new ATOM 0 HA VAL A 15 8.784 9.624 6.836 1.00 12.20 H new ATOM 0 HB VAL A 15 6.785 11.319 8.391 1.00 75.44 H new ATOM 0 HG11 VAL A 15 7.416 9.906 10.305 1.00 53.50 H new ATOM 0 HG12 VAL A 15 6.677 8.953 8.996 1.00 53.50 H new ATOM 0 HG13 VAL A 15 8.440 8.919 9.235 1.00 53.50 H new ATOM 0 HG21 VAL A 15 8.716 11.944 9.785 1.00 32.04 H new ATOM 0 HG22 VAL A 15 9.792 11.040 8.693 1.00 32.04 H new ATOM 0 HG23 VAL A 15 8.921 12.473 8.099 1.00 32.04 H new ATOM 245 N LEU A 16 5.592 10.074 6.123 1.00 22.43 N ATOM 246 CA LEU A 16 4.369 9.392 5.715 1.00 32.44 C ATOM 247 C LEU A 16 4.670 8.295 4.698 1.00 23.22 C ATOM 248 O LEU A 16 4.339 7.128 4.912 1.00 4.22 O ATOM 249 CB LEU A 16 3.376 10.394 5.122 1.00 21.52 C ATOM 250 CG LEU A 16 1.988 9.847 4.788 1.00 62.20 C ATOM 251 CD1 LEU A 16 1.377 9.166 6.003 1.00 62.41 C ATOM 252 CD2 LEU A 16 1.081 10.960 4.286 1.00 11.43 C ATOM 0 H LEU A 16 5.534 11.092 6.100 1.00 22.43 H new ATOM 0 HA LEU A 16 3.927 8.931 6.599 1.00 32.44 H new ATOM 0 HB2 LEU A 16 3.260 11.219 5.825 1.00 21.52 H new ATOM 0 HB3 LEU A 16 3.809 10.809 4.212 1.00 21.52 H new ATOM 0 HG LEU A 16 2.092 9.106 3.995 1.00 62.20 H new ATOM 0 HD11 LEU A 16 0.389 8.783 5.747 1.00 62.41 H new ATOM 0 HD12 LEU A 16 2.016 8.341 6.317 1.00 62.41 H new ATOM 0 HD13 LEU A 16 1.287 9.886 6.817 1.00 62.41 H new ATOM 0 HD21 LEU A 16 0.098 10.551 4.053 1.00 11.43 H new ATOM 0 HD22 LEU A 16 0.983 11.725 5.056 1.00 11.43 H new ATOM 0 HD23 LEU A 16 1.511 11.403 3.388 1.00 11.43 H new ATOM 264 N VAL A 17 5.300 8.677 3.593 1.00 0.44 N ATOM 265 CA VAL A 17 5.651 7.727 2.544 1.00 62.44 C ATOM 266 C VAL A 17 6.324 6.490 3.127 1.00 52.31 C ATOM 267 O VAL A 17 5.907 5.363 2.867 1.00 63.34 O ATOM 268 CB VAL A 17 6.586 8.363 1.499 1.00 20.44 C ATOM 269 CG1 VAL A 17 6.864 7.385 0.367 1.00 12.43 C ATOM 270 CG2 VAL A 17 5.987 9.654 0.966 1.00 35.33 C ATOM 0 H VAL A 17 5.578 9.639 3.400 1.00 0.44 H new ATOM 0 HA VAL A 17 4.721 7.436 2.057 1.00 62.44 H new ATOM 0 HB VAL A 17 7.534 8.602 1.981 1.00 20.44 H new ATOM 0 HG11 VAL A 17 7.526 7.851 -0.362 1.00 12.43 H new ATOM 0 HG12 VAL A 17 7.339 6.490 0.768 1.00 12.43 H new ATOM 0 HG13 VAL A 17 5.926 7.112 -0.117 1.00 12.43 H new ATOM 0 HG21 VAL A 17 6.661 10.090 0.229 1.00 35.33 H new ATOM 0 HG22 VAL A 17 5.025 9.443 0.499 1.00 35.33 H new ATOM 0 HG23 VAL A 17 5.845 10.356 1.788 1.00 35.33 H new ATOM 280 N ASN A 18 7.369 6.710 3.918 1.00 74.34 N ATOM 281 CA ASN A 18 8.102 5.610 4.539 1.00 51.12 C ATOM 282 C ASN A 18 7.145 4.620 5.197 1.00 41.41 C ATOM 283 O ASN A 18 7.146 3.432 4.872 1.00 10.54 O ATOM 284 CB ASN A 18 9.087 6.150 5.578 1.00 63.13 C ATOM 285 CG ASN A 18 10.503 5.660 5.341 1.00 23.13 C ATOM 286 OD1 ASN A 18 10.742 4.461 5.208 1.00 21.21 O ATOM 287 ND2 ASN A 18 11.450 6.590 5.289 1.00 23.13 N ATOM 0 H ASN A 18 7.728 7.638 4.145 1.00 74.34 H new ATOM 0 HA ASN A 18 8.655 5.088 3.758 1.00 51.12 H new ATOM 0 HB2 ASN A 18 9.074 7.240 5.555 1.00 63.13 H new ATOM 0 HB3 ASN A 18 8.763 5.848 6.574 1.00 63.13 H new ATOM 0 HD21 ASN A 18 12.421 6.321 5.133 1.00 23.13 H new ATOM 0 HD22 ASN A 18 11.206 7.574 5.405 1.00 23.13 H new ATOM 294 N GLU A 19 6.329 5.118 6.120 1.00 53.13 N ATOM 295 CA GLU A 19 5.367 4.277 6.823 1.00 72.02 C ATOM 296 C GLU A 19 4.581 3.413 5.842 1.00 62.01 C ATOM 297 O GLU A 19 4.484 2.198 6.009 1.00 74.44 O ATOM 298 CB GLU A 19 4.405 5.140 7.643 1.00 10.41 C ATOM 299 CG GLU A 19 5.078 5.886 8.784 1.00 32.41 C ATOM 300 CD GLU A 19 4.127 6.814 9.513 1.00 23.33 C ATOM 301 OE1 GLU A 19 3.198 6.309 10.177 1.00 63.11 O ATOM 302 OE2 GLU A 19 4.311 8.046 9.421 1.00 34.20 O ATOM 0 H GLU A 19 6.315 6.099 6.399 1.00 53.13 H new ATOM 0 HA GLU A 19 5.920 3.622 7.496 1.00 72.02 H new ATOM 0 HB2 GLU A 19 3.924 5.861 6.982 1.00 10.41 H new ATOM 0 HB3 GLU A 19 3.617 4.505 8.049 1.00 10.41 H new ATOM 0 HG2 GLU A 19 5.491 5.166 9.491 1.00 32.41 H new ATOM 0 HG3 GLU A 19 5.915 6.464 8.392 1.00 32.41 H new ATOM 309 N ILE A 20 4.023 4.048 4.818 1.00 23.15 N ATOM 310 CA ILE A 20 3.246 3.339 3.809 1.00 14.31 C ATOM 311 C ILE A 20 3.988 2.103 3.313 1.00 41.42 C ATOM 312 O ILE A 20 3.411 1.020 3.205 1.00 43.12 O ATOM 313 CB ILE A 20 2.923 4.246 2.606 1.00 54.24 C ATOM 314 CG1 ILE A 20 2.104 5.456 3.057 1.00 51.52 C ATOM 315 CG2 ILE A 20 2.175 3.461 1.538 1.00 0.12 C ATOM 316 CD1 ILE A 20 0.780 5.089 3.689 1.00 72.21 C ATOM 0 H ILE A 20 4.094 5.054 4.665 1.00 23.15 H new ATOM 0 HA ILE A 20 2.314 3.035 4.285 1.00 14.31 H new ATOM 0 HB ILE A 20 3.859 4.605 2.178 1.00 54.24 H new ATOM 0 HG12 ILE A 20 2.690 6.035 3.771 1.00 51.52 H new ATOM 0 HG13 ILE A 20 1.921 6.101 2.198 1.00 51.52 H new ATOM 0 HG21 ILE A 20 1.953 4.115 0.694 1.00 0.12 H new ATOM 0 HG22 ILE A 20 2.792 2.628 1.200 1.00 0.12 H new ATOM 0 HG23 ILE A 20 1.243 3.077 1.954 1.00 0.12 H new ATOM 0 HD11 ILE A 20 0.254 5.997 3.984 1.00 72.21 H new ATOM 0 HD12 ILE A 20 0.175 4.536 2.971 1.00 72.21 H new ATOM 0 HD13 ILE A 20 0.956 4.469 4.568 1.00 72.21 H new ATOM 328 N LEU A 21 5.274 2.269 3.016 1.00 24.32 N ATOM 329 CA LEU A 21 6.097 1.167 2.534 1.00 60.45 C ATOM 330 C LEU A 21 5.920 -0.068 3.413 1.00 61.13 C ATOM 331 O LEU A 21 5.666 -1.164 2.915 1.00 73.14 O ATOM 332 CB LEU A 21 7.570 1.578 2.505 1.00 34.34 C ATOM 333 CG LEU A 21 7.872 2.944 1.884 1.00 65.45 C ATOM 334 CD1 LEU A 21 9.373 3.155 1.765 1.00 60.51 C ATOM 335 CD2 LEU A 21 7.202 3.072 0.525 1.00 50.44 C ATOM 0 H LEU A 21 5.768 3.157 3.101 1.00 24.32 H new ATOM 0 HA LEU A 21 5.775 0.921 1.522 1.00 60.45 H new ATOM 0 HB2 LEU A 21 7.948 1.574 3.527 1.00 34.34 H new ATOM 0 HB3 LEU A 21 8.128 0.820 1.956 1.00 34.34 H new ATOM 0 HG LEU A 21 7.469 3.717 2.538 1.00 65.45 H new ATOM 0 HD11 LEU A 21 9.569 4.131 1.321 1.00 60.51 H new ATOM 0 HD12 LEU A 21 9.827 3.108 2.755 1.00 60.51 H new ATOM 0 HD13 LEU A 21 9.801 2.377 1.133 1.00 60.51 H new ATOM 0 HD21 LEU A 21 7.428 4.049 0.099 1.00 50.44 H new ATOM 0 HD22 LEU A 21 7.574 2.292 -0.139 1.00 50.44 H new ATOM 0 HD23 LEU A 21 6.123 2.967 0.640 1.00 50.44 H new ATOM 347 N ASN A 22 6.053 0.119 4.721 1.00 53.53 N ATOM 348 CA ASN A 22 5.907 -0.980 5.669 1.00 12.11 C ATOM 349 C ASN A 22 4.636 -1.776 5.389 1.00 21.13 C ATOM 350 O ASN A 22 4.688 -2.978 5.127 1.00 71.43 O ATOM 351 CB ASN A 22 5.881 -0.444 7.103 1.00 71.52 C ATOM 352 CG ASN A 22 7.134 -0.803 7.877 1.00 61.23 C ATOM 353 OD1 ASN A 22 7.155 -1.777 8.630 1.00 50.23 O ATOM 354 ND2 ASN A 22 8.187 -0.016 7.696 1.00 53.25 N ATOM 0 H ASN A 22 6.262 1.021 5.149 1.00 53.53 H new ATOM 0 HA ASN A 22 6.763 -1.644 5.551 1.00 12.11 H new ATOM 0 HB2 ASN A 22 5.769 0.640 7.081 1.00 71.52 H new ATOM 0 HB3 ASN A 22 5.010 -0.844 7.622 1.00 71.52 H new ATOM 0 HD21 ASN A 22 9.058 -0.208 8.191 1.00 53.25 H new ATOM 0 HD22 ASN A 22 8.125 0.781 7.062 1.00 53.25 H new ATOM 361 N HIS A 23 3.495 -1.096 5.442 1.00 63.43 N ATOM 362 CA HIS A 23 2.209 -1.738 5.192 1.00 13.14 C ATOM 363 C HIS A 23 2.249 -2.548 3.899 1.00 10.33 C ATOM 364 O HIS A 23 2.002 -3.753 3.903 1.00 61.12 O ATOM 365 CB HIS A 23 1.098 -0.692 5.118 1.00 33.30 C ATOM 366 CG HIS A 23 1.044 0.211 6.313 1.00 51.11 C ATOM 367 ND1 HIS A 23 1.759 1.385 6.402 1.00 11.32 N ATOM 368 CD2 HIS A 23 0.350 0.105 7.469 1.00 43.04 C ATOM 369 CE1 HIS A 23 1.511 1.962 7.564 1.00 31.21 C ATOM 370 NE2 HIS A 23 0.659 1.206 8.231 1.00 1.24 N ATOM 0 H HIS A 23 3.435 -0.100 5.656 1.00 63.43 H new ATOM 0 HA HIS A 23 2.003 -2.417 6.020 1.00 13.14 H new ATOM 0 HB2 HIS A 23 1.239 -0.087 4.222 1.00 33.30 H new ATOM 0 HB3 HIS A 23 0.139 -1.199 5.013 1.00 33.30 H new ATOM 0 HD2 HIS A 23 -0.322 -0.695 7.742 1.00 43.04 H new ATOM 0 HE1 HIS A 23 1.933 2.894 7.910 1.00 31.21 H new ATOM 0 HE2 HIS A 23 0.290 1.406 9.161 1.00 1.24 H new ATOM 378 N MET A 24 2.562 -1.877 2.795 1.00 43.00 N ATOM 379 CA MET A 24 2.634 -2.535 1.497 1.00 62.02 C ATOM 380 C MET A 24 3.466 -3.810 1.578 1.00 53.12 C ATOM 381 O MET A 24 2.992 -4.897 1.248 1.00 61.13 O ATOM 382 CB MET A 24 3.231 -1.587 0.454 1.00 50.25 C ATOM 383 CG MET A 24 2.533 -0.240 0.387 1.00 1.13 C ATOM 384 SD MET A 24 1.624 -0.002 -1.152 1.00 51.14 S ATOM 385 CE MET A 24 -0.065 -0.137 -0.570 1.00 32.12 C ATOM 0 H MET A 24 2.770 -0.879 2.774 1.00 43.00 H new ATOM 0 HA MET A 24 1.621 -2.803 1.197 1.00 62.02 H new ATOM 0 HB2 MET A 24 4.286 -1.430 0.680 1.00 50.25 H new ATOM 0 HB3 MET A 24 3.182 -2.061 -0.526 1.00 50.25 H new ATOM 0 HG2 MET A 24 1.845 -0.150 1.228 1.00 1.13 H new ATOM 0 HG3 MET A 24 3.273 0.553 0.494 1.00 1.13 H new ATOM 0 HE1 MET A 24 -0.750 -0.012 -1.409 1.00 32.12 H new ATOM 0 HE2 MET A 24 -0.218 -1.118 -0.120 1.00 32.12 H new ATOM 0 HE3 MET A 24 -0.256 0.637 0.174 1.00 32.12 H new ATOM 395 N LYS A 25 4.712 -3.671 2.020 1.00 60.02 N ATOM 396 CA LYS A 25 5.612 -4.811 2.147 1.00 14.11 C ATOM 397 C LYS A 25 4.928 -5.966 2.870 1.00 22.04 C ATOM 398 O LYS A 25 4.975 -7.111 2.416 1.00 34.24 O ATOM 399 CB LYS A 25 6.881 -4.405 2.901 1.00 31.33 C ATOM 400 CG LYS A 25 7.754 -3.427 2.135 1.00 44.43 C ATOM 401 CD LYS A 25 8.943 -2.974 2.968 1.00 12.22 C ATOM 402 CE LYS A 25 9.951 -4.097 3.158 1.00 3.32 C ATOM 403 NZ LYS A 25 10.530 -4.549 1.861 1.00 4.35 N ATOM 0 H LYS A 25 5.121 -2.779 2.296 1.00 60.02 H new ATOM 0 HA LYS A 25 5.882 -5.141 1.144 1.00 14.11 H new ATOM 0 HB2 LYS A 25 6.600 -3.959 3.855 1.00 31.33 H new ATOM 0 HB3 LYS A 25 7.462 -5.299 3.126 1.00 31.33 H new ATOM 0 HG2 LYS A 25 8.108 -3.895 1.217 1.00 44.43 H new ATOM 0 HG3 LYS A 25 7.161 -2.560 1.842 1.00 44.43 H new ATOM 0 HD2 LYS A 25 9.428 -2.127 2.482 1.00 12.22 H new ATOM 0 HD3 LYS A 25 8.596 -2.627 3.941 1.00 12.22 H new ATOM 0 HE2 LYS A 25 10.752 -3.758 3.815 1.00 3.32 H new ATOM 0 HE3 LYS A 25 9.467 -4.939 3.653 1.00 3.32 H new ATOM 0 HZ1 LYS A 25 11.416 -5.064 2.037 1.00 4.35 H new ATOM 0 HZ2 LYS A 25 9.855 -5.177 1.379 1.00 4.35 H new ATOM 0 HZ3 LYS A 25 10.723 -3.722 1.260 1.00 4.35 H new ATOM 417 N ARG A 26 4.289 -5.661 3.994 1.00 5.42 N ATOM 418 CA ARG A 26 3.594 -6.675 4.780 1.00 73.30 C ATOM 419 C ARG A 26 2.703 -7.535 3.889 1.00 32.14 C ATOM 420 O ARG A 26 2.596 -8.745 4.082 1.00 52.21 O ATOM 421 CB ARG A 26 2.755 -6.016 5.874 1.00 12.43 C ATOM 422 CG ARG A 26 2.434 -6.942 7.036 1.00 24.42 C ATOM 423 CD ARG A 26 1.722 -6.202 8.158 1.00 42.34 C ATOM 424 NE ARG A 26 2.650 -5.432 8.981 1.00 11.13 N ATOM 425 CZ ARG A 26 2.265 -4.552 9.899 1.00 32.54 C ATOM 426 NH1 ARG A 26 0.974 -4.333 10.109 1.00 41.43 N ATOM 427 NH2 ARG A 26 3.169 -3.889 10.607 1.00 22.12 N ATOM 0 H ARG A 26 4.238 -4.719 4.382 1.00 5.42 H new ATOM 0 HA ARG A 26 4.343 -7.317 5.244 1.00 73.30 H new ATOM 0 HB2 ARG A 26 3.287 -5.143 6.252 1.00 12.43 H new ATOM 0 HB3 ARG A 26 1.823 -5.657 5.438 1.00 12.43 H new ATOM 0 HG2 ARG A 26 1.809 -7.763 6.686 1.00 24.42 H new ATOM 0 HG3 ARG A 26 3.355 -7.383 7.417 1.00 24.42 H new ATOM 0 HD2 ARG A 26 0.974 -5.533 7.733 1.00 42.34 H new ATOM 0 HD3 ARG A 26 1.190 -6.918 8.785 1.00 42.34 H new ATOM 0 HE ARG A 26 3.650 -5.578 8.844 1.00 11.13 H new ATOM 0 HH11 ARG A 26 0.276 -4.840 9.566 1.00 41.43 H new ATOM 0 HH12 ARG A 26 0.679 -3.657 10.814 1.00 41.43 H new ATOM 0 HH21 ARG A 26 4.163 -4.054 10.448 1.00 22.12 H new ATOM 0 HH22 ARG A 26 2.871 -3.214 11.311 1.00 22.12 H new ATOM 441 N ALA A 27 2.063 -6.900 2.911 1.00 64.11 N ATOM 442 CA ALA A 27 1.183 -7.606 1.990 1.00 24.11 C ATOM 443 C ALA A 27 1.946 -8.670 1.208 1.00 21.44 C ATOM 444 O ALA A 27 1.500 -9.813 1.097 1.00 35.34 O ATOM 445 CB ALA A 27 0.517 -6.624 1.037 1.00 22.11 C ATOM 0 H ALA A 27 2.139 -5.898 2.737 1.00 64.11 H new ATOM 0 HA ALA A 27 0.412 -8.106 2.576 1.00 24.11 H new ATOM 0 HB1 ALA A 27 -0.138 -7.166 0.355 1.00 22.11 H new ATOM 0 HB2 ALA A 27 -0.070 -5.904 1.608 1.00 22.11 H new ATOM 0 HB3 ALA A 27 1.281 -6.097 0.465 1.00 22.11 H new ATOM 451 N THR A 28 3.097 -8.286 0.664 1.00 70.12 N ATOM 452 CA THR A 28 3.921 -9.208 -0.109 1.00 23.22 C ATOM 453 C THR A 28 4.396 -10.374 0.749 1.00 41.23 C ATOM 454 O THR A 28 4.739 -11.437 0.231 1.00 2.31 O ATOM 455 CB THR A 28 5.146 -8.494 -0.710 1.00 20.21 C ATOM 456 OG1 THR A 28 4.864 -7.102 -0.890 1.00 33.23 O ATOM 457 CG2 THR A 28 5.533 -9.115 -2.043 1.00 12.52 C ATOM 0 H THR A 28 3.479 -7.344 0.744 1.00 70.12 H new ATOM 0 HA THR A 28 3.297 -9.588 -0.918 1.00 23.22 H new ATOM 0 HB THR A 28 5.980 -8.607 -0.018 1.00 20.21 H new ATOM 0 HG1 THR A 28 5.649 -6.656 -1.271 1.00 33.23 H new ATOM 0 HG21 THR A 28 6.401 -8.595 -2.449 1.00 12.52 H new ATOM 0 HG22 THR A 28 5.777 -10.167 -1.897 1.00 12.52 H new ATOM 0 HG23 THR A 28 4.700 -9.029 -2.740 1.00 12.52 H new ATOM 465 N GLN A 29 4.411 -10.169 2.062 1.00 51.31 N ATOM 466 CA GLN A 29 4.845 -11.206 2.991 1.00 63.23 C ATOM 467 C GLN A 29 3.745 -12.239 3.205 1.00 62.31 C ATOM 468 O GLN A 29 3.982 -13.303 3.781 1.00 2.43 O ATOM 469 CB GLN A 29 5.245 -10.586 4.331 1.00 3.44 C ATOM 470 CG GLN A 29 6.716 -10.212 4.413 1.00 31.02 C ATOM 471 CD GLN A 29 7.223 -9.548 3.148 1.00 73.02 C ATOM 472 OE1 GLN A 29 7.429 -10.206 2.127 1.00 72.24 O ATOM 473 NE2 GLN A 29 7.428 -8.238 3.207 1.00 23.13 N ATOM 0 H GLN A 29 4.128 -9.296 2.506 1.00 51.31 H new ATOM 0 HA GLN A 29 5.711 -11.707 2.558 1.00 63.23 H new ATOM 0 HB2 GLN A 29 4.642 -9.695 4.504 1.00 3.44 H new ATOM 0 HB3 GLN A 29 5.012 -11.289 5.131 1.00 3.44 H new ATOM 0 HG2 GLN A 29 6.869 -9.540 5.257 1.00 31.02 H new ATOM 0 HG3 GLN A 29 7.304 -11.109 4.608 1.00 31.02 H new ATOM 0 HE21 GLN A 29 7.244 -7.732 4.073 1.00 23.13 H new ATOM 0 HE22 GLN A 29 7.769 -7.738 2.386 1.00 23.13 H new ATOM 482 N ILE A 30 2.542 -11.922 2.739 1.00 11.15 N ATOM 483 CA ILE A 30 1.406 -12.823 2.879 1.00 71.53 C ATOM 484 C ILE A 30 0.766 -13.116 1.526 1.00 21.24 C ATOM 485 O ILE A 30 -0.364 -12.715 1.246 1.00 44.30 O ATOM 486 CB ILE A 30 0.338 -12.240 3.824 1.00 71.24 C ATOM 487 CG1 ILE A 30 0.969 -11.852 5.163 1.00 64.42 C ATOM 488 CG2 ILE A 30 -0.787 -13.245 4.034 1.00 34.45 C ATOM 489 CD1 ILE A 30 0.032 -11.089 6.073 1.00 63.35 C ATOM 0 H ILE A 30 2.329 -11.047 2.261 1.00 11.15 H new ATOM 0 HA ILE A 30 1.790 -13.750 3.305 1.00 71.53 H new ATOM 0 HB ILE A 30 -0.081 -11.343 3.368 1.00 71.24 H new ATOM 0 HG12 ILE A 30 1.303 -12.755 5.674 1.00 64.42 H new ATOM 0 HG13 ILE A 30 1.855 -11.245 4.976 1.00 64.42 H new ATOM 0 HG21 ILE A 30 -1.534 -12.820 4.704 1.00 34.45 H new ATOM 0 HG22 ILE A 30 -1.250 -13.479 3.075 1.00 34.45 H new ATOM 0 HG23 ILE A 30 -0.383 -14.157 4.474 1.00 34.45 H new ATOM 0 HD11 ILE A 30 0.545 -10.847 7.003 1.00 63.35 H new ATOM 0 HD12 ILE A 30 -0.283 -10.168 5.582 1.00 63.35 H new ATOM 0 HD13 ILE A 30 -0.843 -11.701 6.290 1.00 63.35 H new ATOM 501 N PRO A 31 1.503 -13.832 0.664 1.00 45.34 N ATOM 502 CA PRO A 31 1.028 -14.196 -0.672 1.00 54.00 C ATOM 503 C PRO A 31 -0.098 -15.226 -0.628 1.00 10.52 C ATOM 504 O PRO A 31 -0.604 -15.651 -1.665 1.00 21.12 O ATOM 505 CB PRO A 31 2.269 -14.790 -1.342 1.00 0.12 C ATOM 506 CG PRO A 31 3.108 -15.285 -0.214 1.00 62.32 C ATOM 507 CD PRO A 31 2.858 -14.342 0.931 1.00 73.15 C ATOM 0 HA PRO A 31 0.610 -13.340 -1.201 1.00 54.00 H new ATOM 0 HB2 PRO A 31 2.003 -15.599 -2.022 1.00 0.12 H new ATOM 0 HB3 PRO A 31 2.799 -14.040 -1.930 1.00 0.12 H new ATOM 0 HG2 PRO A 31 2.838 -16.306 0.055 1.00 62.32 H new ATOM 0 HG3 PRO A 31 4.163 -15.296 -0.488 1.00 62.32 H new ATOM 0 HD2 PRO A 31 2.913 -14.854 1.892 1.00 73.15 H new ATOM 0 HD3 PRO A 31 3.593 -13.537 0.956 1.00 73.15 H new ATOM 515 N SER A 32 -0.483 -15.621 0.581 1.00 50.44 N ATOM 516 CA SER A 32 -1.546 -16.603 0.762 1.00 12.35 C ATOM 517 C SER A 32 -2.769 -16.240 -0.076 1.00 1.13 C ATOM 518 O SER A 32 -3.425 -17.110 -0.646 1.00 60.12 O ATOM 519 CB SER A 32 -1.934 -16.700 2.237 1.00 64.03 C ATOM 520 OG SER A 32 -0.798 -16.567 3.074 1.00 4.20 O ATOM 0 H SER A 32 -0.075 -15.276 1.450 1.00 50.44 H new ATOM 0 HA SER A 32 -1.173 -17.571 0.428 1.00 12.35 H new ATOM 0 HB2 SER A 32 -2.659 -15.923 2.477 1.00 64.03 H new ATOM 0 HB3 SER A 32 -2.419 -17.658 2.426 1.00 64.03 H new ATOM 0 HG SER A 32 -1.074 -16.631 4.012 1.00 4.20 H new ATOM 526 N TYR A 33 -3.069 -14.946 -0.142 1.00 52.03 N ATOM 527 CA TYR A 33 -4.214 -14.467 -0.907 1.00 55.11 C ATOM 528 C TYR A 33 -4.222 -15.067 -2.309 1.00 4.13 C ATOM 529 O TYR A 33 -5.275 -15.204 -2.933 1.00 21.13 O ATOM 530 CB TYR A 33 -4.192 -12.939 -0.994 1.00 73.23 C ATOM 531 CG TYR A 33 -2.946 -12.388 -1.649 1.00 11.23 C ATOM 532 CD1 TYR A 33 -2.757 -12.487 -3.022 1.00 61.14 C ATOM 533 CD2 TYR A 33 -1.956 -11.770 -0.895 1.00 14.32 C ATOM 534 CE1 TYR A 33 -1.621 -11.986 -3.625 1.00 53.42 C ATOM 535 CE2 TYR A 33 -0.816 -11.264 -1.489 1.00 31.11 C ATOM 536 CZ TYR A 33 -0.653 -11.375 -2.854 1.00 35.22 C ATOM 537 OH TYR A 33 0.482 -10.872 -3.451 1.00 62.22 O ATOM 0 H TYR A 33 -2.536 -14.212 0.324 1.00 52.03 H new ATOM 0 HA TYR A 33 -5.121 -14.782 -0.392 1.00 55.11 H new ATOM 0 HB2 TYR A 33 -5.065 -12.603 -1.553 1.00 73.23 H new ATOM 0 HB3 TYR A 33 -4.278 -12.525 0.011 1.00 73.23 H new ATOM 0 HD1 TYR A 33 -3.513 -12.965 -3.628 1.00 61.14 H new ATOM 0 HD2 TYR A 33 -2.080 -11.684 0.174 1.00 14.32 H new ATOM 0 HE1 TYR A 33 -1.490 -12.072 -4.694 1.00 53.42 H new ATOM 0 HE2 TYR A 33 -0.057 -10.785 -0.888 1.00 31.11 H new ATOM 0 HH TYR A 33 1.061 -10.473 -2.768 1.00 62.22 H new ATOM 547 N LYS A 34 -3.040 -15.424 -2.800 1.00 61.43 N ATOM 548 CA LYS A 34 -2.909 -16.012 -4.129 1.00 31.35 C ATOM 549 C LYS A 34 -3.897 -17.159 -4.317 1.00 23.11 C ATOM 550 O LYS A 34 -4.296 -17.471 -5.440 1.00 43.22 O ATOM 551 CB LYS A 34 -1.480 -16.513 -4.347 1.00 53.14 C ATOM 552 CG LYS A 34 -0.501 -15.417 -4.726 1.00 2.42 C ATOM 553 CD LYS A 34 0.925 -15.787 -4.356 1.00 22.12 C ATOM 554 CE LYS A 34 1.703 -16.289 -5.563 1.00 44.24 C ATOM 555 NZ LYS A 34 2.077 -15.179 -6.481 1.00 1.11 N ATOM 0 H LYS A 34 -2.159 -15.317 -2.298 1.00 61.43 H new ATOM 0 HA LYS A 34 -3.133 -15.240 -4.865 1.00 31.35 H new ATOM 0 HB2 LYS A 34 -1.132 -17.000 -3.436 1.00 53.14 H new ATOM 0 HB3 LYS A 34 -1.485 -17.270 -5.131 1.00 53.14 H new ATOM 0 HG2 LYS A 34 -0.562 -15.229 -5.798 1.00 2.42 H new ATOM 0 HG3 LYS A 34 -0.779 -14.491 -4.223 1.00 2.42 H new ATOM 0 HD2 LYS A 34 1.429 -14.918 -3.933 1.00 22.12 H new ATOM 0 HD3 LYS A 34 0.914 -16.556 -3.584 1.00 22.12 H new ATOM 0 HE2 LYS A 34 2.604 -16.802 -5.227 1.00 44.24 H new ATOM 0 HE3 LYS A 34 1.103 -17.021 -6.103 1.00 44.24 H new ATOM 0 HZ1 LYS A 34 2.176 -15.547 -7.449 1.00 1.11 H new ATOM 0 HZ2 LYS A 34 1.337 -14.449 -6.463 1.00 1.11 H new ATOM 0 HZ3 LYS A 34 2.980 -14.764 -6.174 1.00 1.11 H new ATOM 569 N LYS A 35 -4.289 -17.782 -3.210 1.00 32.33 N ATOM 570 CA LYS A 35 -5.232 -18.895 -3.252 1.00 3.32 C ATOM 571 C LYS A 35 -6.667 -18.395 -3.115 1.00 60.33 C ATOM 572 O LYS A 35 -7.584 -18.936 -3.733 1.00 34.23 O ATOM 573 CB LYS A 35 -4.920 -19.895 -2.136 1.00 33.42 C ATOM 574 CG LYS A 35 -6.111 -20.753 -1.740 1.00 0.23 C ATOM 575 CD LYS A 35 -5.677 -22.147 -1.319 1.00 20.33 C ATOM 576 CE LYS A 35 -5.627 -23.098 -2.506 1.00 11.13 C ATOM 577 NZ LYS A 35 -5.823 -24.514 -2.091 1.00 12.43 N ATOM 0 H LYS A 35 -3.969 -17.536 -2.273 1.00 32.33 H new ATOM 0 HA LYS A 35 -5.129 -19.392 -4.216 1.00 3.32 H new ATOM 0 HB2 LYS A 35 -4.106 -20.544 -2.458 1.00 33.42 H new ATOM 0 HB3 LYS A 35 -4.567 -19.351 -1.260 1.00 33.42 H new ATOM 0 HG2 LYS A 35 -6.649 -20.275 -0.921 1.00 0.23 H new ATOM 0 HG3 LYS A 35 -6.804 -20.824 -2.578 1.00 0.23 H new ATOM 0 HD2 LYS A 35 -4.694 -22.097 -0.850 1.00 20.33 H new ATOM 0 HD3 LYS A 35 -6.368 -22.534 -0.570 1.00 20.33 H new ATOM 0 HE2 LYS A 35 -6.397 -22.821 -3.226 1.00 11.13 H new ATOM 0 HE3 LYS A 35 -4.667 -22.997 -3.012 1.00 11.13 H new ATOM 0 HZ1 LYS A 35 -5.782 -25.130 -2.928 1.00 12.43 H new ATOM 0 HZ2 LYS A 35 -5.074 -24.787 -1.423 1.00 12.43 H new ATOM 0 HZ3 LYS A 35 -6.750 -24.616 -1.631 1.00 12.43 H new ATOM 591 N LEU A 36 -6.854 -17.359 -2.303 1.00 41.30 N ATOM 592 CA LEU A 36 -8.177 -16.786 -2.087 1.00 34.22 C ATOM 593 C LEU A 36 -8.648 -16.021 -3.321 1.00 72.24 C ATOM 594 O LEU A 36 -9.849 -15.872 -3.551 1.00 74.14 O ATOM 595 CB LEU A 36 -8.160 -15.857 -0.873 1.00 24.44 C ATOM 596 CG LEU A 36 -8.080 -14.360 -1.174 1.00 51.13 C ATOM 597 CD1 LEU A 36 -9.469 -13.788 -1.415 1.00 53.10 C ATOM 598 CD2 LEU A 36 -7.389 -13.623 -0.036 1.00 74.32 C ATOM 0 H LEU A 36 -6.106 -16.900 -1.784 1.00 41.30 H new ATOM 0 HA LEU A 36 -8.874 -17.603 -1.901 1.00 34.22 H new ATOM 0 HB2 LEU A 36 -9.060 -16.042 -0.287 1.00 24.44 H new ATOM 0 HB3 LEU A 36 -7.310 -16.127 -0.246 1.00 24.44 H new ATOM 0 HG LEU A 36 -7.491 -14.223 -2.081 1.00 51.13 H new ATOM 0 HD11 LEU A 36 -9.392 -12.722 -1.628 1.00 53.10 H new ATOM 0 HD12 LEU A 36 -9.929 -14.295 -2.263 1.00 53.10 H new ATOM 0 HD13 LEU A 36 -10.083 -13.937 -0.527 1.00 53.10 H new ATOM 0 HD21 LEU A 36 -7.341 -12.559 -0.268 1.00 74.32 H new ATOM 0 HD22 LEU A 36 -7.951 -13.769 0.886 1.00 74.32 H new ATOM 0 HD23 LEU A 36 -6.379 -14.013 0.090 1.00 74.32 H new ATOM 610 N ILE A 37 -7.693 -15.541 -4.112 1.00 5.30 N ATOM 611 CA ILE A 37 -8.011 -14.794 -5.322 1.00 31.52 C ATOM 612 C ILE A 37 -8.344 -15.734 -6.476 1.00 1.13 C ATOM 613 O ILE A 37 -9.173 -15.416 -7.329 1.00 25.00 O ATOM 614 CB ILE A 37 -6.844 -13.879 -5.741 1.00 41.02 C ATOM 615 CG1 ILE A 37 -5.547 -14.684 -5.844 1.00 52.14 C ATOM 616 CG2 ILE A 37 -6.686 -12.734 -4.752 1.00 22.12 C ATOM 617 CD1 ILE A 37 -4.981 -14.744 -7.244 1.00 11.24 C ATOM 0 H ILE A 37 -6.695 -15.656 -3.936 1.00 5.30 H new ATOM 0 HA ILE A 37 -8.881 -14.179 -5.094 1.00 31.52 H new ATOM 0 HB ILE A 37 -7.067 -13.458 -6.721 1.00 41.02 H new ATOM 0 HG12 ILE A 37 -4.803 -14.245 -5.179 1.00 52.14 H new ATOM 0 HG13 ILE A 37 -5.730 -15.699 -5.492 1.00 52.14 H new ATOM 0 HG21 ILE A 37 -5.858 -12.097 -5.062 1.00 22.12 H new ATOM 0 HG22 ILE A 37 -7.604 -12.147 -4.725 1.00 22.12 H new ATOM 0 HG23 ILE A 37 -6.483 -13.136 -3.759 1.00 22.12 H new ATOM 0 HD11 ILE A 37 -4.062 -15.331 -7.240 1.00 11.24 H new ATOM 0 HD12 ILE A 37 -5.707 -15.211 -7.910 1.00 11.24 H new ATOM 0 HD13 ILE A 37 -4.765 -13.734 -7.593 1.00 11.24 H new ATOM 629 N MET A 38 -7.695 -16.892 -6.494 1.00 71.33 N ATOM 630 CA MET A 38 -7.926 -17.881 -7.542 1.00 54.42 C ATOM 631 C MET A 38 -8.618 -19.117 -6.979 1.00 62.34 C ATOM 632 O MET A 38 -9.083 -19.116 -5.839 1.00 4.24 O ATOM 633 CB MET A 38 -6.602 -18.279 -8.198 1.00 13.45 C ATOM 634 CG MET A 38 -5.777 -19.246 -7.367 1.00 72.34 C ATOM 635 SD MET A 38 -4.057 -19.329 -7.897 1.00 10.03 S ATOM 636 CE MET A 38 -3.350 -20.344 -6.602 1.00 75.41 C ATOM 0 H MET A 38 -7.005 -17.170 -5.796 1.00 71.33 H new ATOM 0 HA MET A 38 -8.576 -17.432 -8.294 1.00 54.42 H new ATOM 0 HB2 MET A 38 -6.809 -18.732 -9.168 1.00 13.45 H new ATOM 0 HB3 MET A 38 -6.014 -17.380 -8.384 1.00 13.45 H new ATOM 0 HG2 MET A 38 -5.816 -18.944 -6.321 1.00 72.34 H new ATOM 0 HG3 MET A 38 -6.220 -20.240 -7.428 1.00 72.34 H new ATOM 0 HE1 MET A 38 -2.431 -20.806 -6.963 1.00 75.41 H new ATOM 0 HE2 MET A 38 -3.127 -19.723 -5.734 1.00 75.41 H new ATOM 0 HE3 MET A 38 -4.061 -21.121 -6.320 1.00 75.41 H new ATOM 646 N TYR A 39 -8.684 -20.172 -7.784 1.00 21.24 N ATOM 647 CA TYR A 39 -9.324 -21.415 -7.369 1.00 40.30 C ATOM 648 C TYR A 39 -8.724 -21.923 -6.060 1.00 64.35 C ATOM 649 O TYR A 39 -9.385 -21.921 -5.022 1.00 22.11 O ATOM 650 CB TYR A 39 -9.176 -22.478 -8.457 1.00 32.44 C ATOM 651 CG TYR A 39 -7.760 -22.985 -8.621 1.00 34.11 C ATOM 652 CD1 TYR A 39 -6.877 -22.364 -9.494 1.00 11.33 C ATOM 653 CD2 TYR A 39 -7.308 -24.084 -7.902 1.00 12.55 C ATOM 654 CE1 TYR A 39 -5.584 -22.824 -9.649 1.00 52.33 C ATOM 655 CE2 TYR A 39 -6.015 -24.550 -8.048 1.00 50.23 C ATOM 656 CZ TYR A 39 -5.157 -23.916 -8.922 1.00 54.30 C ATOM 657 OH TYR A 39 -3.868 -24.377 -9.072 1.00 31.44 O ATOM 658 OXT TYR A 39 -7.313 -22.430 -6.039 1.00 34.92 O ATOM 0 H TYR A 39 -8.301 -20.191 -8.729 1.00 21.24 H new ATOM 0 HA TYR A 39 -10.384 -21.214 -7.210 1.00 40.30 H new ATOM 0 HB2 TYR A 39 -9.829 -23.319 -8.223 1.00 32.44 H new ATOM 0 HB3 TYR A 39 -9.517 -22.064 -9.406 1.00 32.44 H new ATOM 0 HD1 TYR A 39 -7.207 -21.506 -10.062 1.00 11.33 H new ATOM 0 HD2 TYR A 39 -7.978 -24.583 -7.217 1.00 12.55 H new ATOM 0 HE1 TYR A 39 -4.911 -22.332 -10.335 1.00 52.33 H new ATOM 0 HE2 TYR A 39 -5.679 -25.405 -7.481 1.00 50.23 H new ATOM 0 HH TYR A 39 -3.728 -25.151 -8.488 1.00 31.44 H new TER 668 TYR A 39