USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 493 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 39 ASN : amide:sc= -0.483 K(o=-1.1,f=-2.2) USER MOD Set 1.2: A 69 SER OG : rot 17:sc= -0.584 USER MOD Set 2.1: A 38 GLN :FLIP amide:sc= -1.97! C(o=-5.4!,f=-3!) USER MOD Set 2.2: A 66 ASN : amide:sc= -1.04! K(o=-3!,f=-5.8) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 160:sc= -4.24! (180deg=-4.51!) USER MOD Single : A 5 MET CE :methyl 157:sc= 0 (180deg=-0.731) USER MOD Single : A 6 THR OG1 : rot 30:sc= 0.00201! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -12.7! C(o=-13!,f=-15!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -63:sc= -0.333 USER MOD Single : A 27 SER OG : rot 180:sc= 0.0431 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HE2:sc= 0.594 K(o=0.59,f=-2.4!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 148:sc= -0.236 (180deg=-1.4) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN :FLIP amide:sc= -0.781 F(o=-2.1!,f=-0.78) USER MOD Single : A 50 LYS NZ :NH3+ 150:sc= -0.304 (180deg=-1.24!) USER MOD Single : A 52 SER OG : rot 180:sc= -0.145 USER MOD Single : A 54 THR OG1 : rot -63:sc= 1.1 USER MOD Single : A 57 SER OG : rot 64:sc= 0.988 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 THR OG1 : rot 100:sc= 0.344 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 2 -12.893 0.940 9.311 1.00 0.00 N ATOM 2 CA SER A 2 -12.732 0.970 10.755 1.00 0.00 C ATOM 3 C SER A 2 -11.366 0.386 11.123 1.00 0.00 C ATOM 4 O SER A 2 -10.409 1.162 11.256 1.00 0.00 O ATOM 5 CB SER A 2 -13.847 0.196 11.459 1.00 0.00 C ATOM 6 OG SER A 2 -13.642 0.125 12.867 1.00 0.00 O ATOM 0 HA SER A 2 -12.792 2.006 11.089 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.805 0.675 11.256 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.902 -0.813 11.050 1.00 0.00 H new ATOM 0 HG SER A 2 -14.376 -0.376 13.280 1.00 0.00 H new ATOM 12 N GLY A 3 -11.304 -0.949 11.278 1.00 0.00 N ATOM 13 CA GLY A 3 -10.067 -1.627 11.626 1.00 0.00 C ATOM 14 C GLY A 3 -9.095 -1.542 10.448 1.00 0.00 C ATOM 15 O GLY A 3 -7.895 -1.343 10.686 1.00 0.00 O ATOM 0 H GLY A 3 -12.105 -1.571 11.165 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -9.625 -1.170 12.511 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.267 -2.670 11.873 1.00 0.00 H new ATOM 19 N LYS A 4 -9.622 -1.695 9.220 1.00 0.00 N ATOM 20 CA LYS A 4 -8.807 -1.635 8.018 1.00 0.00 C ATOM 21 C LYS A 4 -8.647 -0.176 7.586 1.00 0.00 C ATOM 22 O LYS A 4 -9.453 0.658 8.020 1.00 0.00 O ATOM 23 CB LYS A 4 -9.389 -2.540 6.931 1.00 0.00 C ATOM 24 CG LYS A 4 -8.883 -3.974 7.081 1.00 0.00 C ATOM 25 CD LYS A 4 -9.900 -4.840 7.828 1.00 0.00 C ATOM 26 CE LYS A 4 -9.787 -4.636 9.340 1.00 0.00 C ATOM 27 NZ LYS A 4 -11.026 -4.049 9.875 1.00 0.00 N ATOM 0 H LYS A 4 -10.613 -1.861 9.046 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.806 -2.019 8.217 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.477 -2.527 6.987 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.116 -2.155 5.948 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.691 -4.400 6.096 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.935 -3.974 7.619 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.908 -4.590 7.498 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.737 -5.890 7.586 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.590 -5.591 9.828 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.943 -3.984 9.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.079 -4.224 10.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.029 -3.024 9.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.847 -4.483 9.406 1.00 0.00 H new ATOM 41 N MET A 5 -7.627 0.096 6.754 1.00 0.00 N ATOM 42 CA MET A 5 -7.365 1.441 6.269 1.00 0.00 C ATOM 43 C MET A 5 -6.881 1.372 4.821 1.00 0.00 C ATOM 44 O MET A 5 -6.296 0.347 4.443 1.00 0.00 O ATOM 45 CB MET A 5 -6.302 2.122 7.133 1.00 0.00 C ATOM 46 CG MET A 5 -5.282 1.105 7.649 1.00 0.00 C ATOM 47 SD MET A 5 -5.904 0.310 9.158 1.00 0.00 S ATOM 48 CE MET A 5 -4.881 1.151 10.403 1.00 0.00 C ATOM 0 H MET A 5 -6.975 -0.608 6.409 1.00 0.00 H new ATOM 0 HA MET A 5 -8.285 2.023 6.323 1.00 0.00 H new ATOM 0 HB2 MET A 5 -5.793 2.890 6.551 1.00 0.00 H new ATOM 0 HB3 MET A 5 -6.779 2.624 7.975 1.00 0.00 H new ATOM 0 HG2 MET A 5 -5.089 0.352 6.885 1.00 0.00 H new ATOM 0 HG3 MET A 5 -4.334 1.601 7.854 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.378 1.108 11.372 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.911 0.658 10.471 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.739 2.192 10.114 1.00 0.00 H new ATOM 58 N THR A 6 -7.127 2.447 4.050 1.00 0.00 N ATOM 59 CA THR A 6 -6.717 2.508 2.658 1.00 0.00 C ATOM 60 C THR A 6 -5.239 2.897 2.582 1.00 0.00 C ATOM 61 O THR A 6 -4.668 3.250 3.624 1.00 0.00 O ATOM 62 CB THR A 6 -7.640 3.478 1.918 1.00 0.00 C ATOM 63 OG1 THR A 6 -7.292 4.756 2.443 1.00 0.00 O ATOM 64 CG2 THR A 6 -9.109 3.303 2.310 1.00 0.00 C ATOM 0 H THR A 6 -7.610 3.282 4.380 1.00 0.00 H new ATOM 0 HA THR A 6 -6.809 1.537 2.171 1.00 0.00 H new ATOM 0 HB THR A 6 -7.531 3.334 0.843 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.348 4.755 2.707 1.00 0.00 H new ATOM 0 HG21 THR A 6 -9.721 4.015 1.756 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.430 2.288 2.074 1.00 0.00 H new ATOM 0 HG23 THR A 6 -9.224 3.481 3.379 1.00 0.00 H new ATOM 72 N GLY A 7 -4.660 2.828 1.370 1.00 0.00 N ATOM 73 CA GLY A 7 -3.263 3.170 1.163 1.00 0.00 C ATOM 74 C GLY A 7 -2.870 2.844 -0.278 1.00 0.00 C ATOM 75 O GLY A 7 -3.158 1.726 -0.729 1.00 0.00 O ATOM 0 H GLY A 7 -5.149 2.536 0.524 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.102 4.229 1.365 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.634 2.614 1.858 1.00 0.00 H new ATOM 79 N ILE A 8 -2.230 3.809 -0.962 1.00 0.00 N ATOM 80 CA ILE A 8 -1.802 3.625 -2.339 1.00 0.00 C ATOM 81 C ILE A 8 -0.293 3.377 -2.370 1.00 0.00 C ATOM 82 O ILE A 8 0.422 3.980 -1.556 1.00 0.00 O ATOM 83 CB ILE A 8 -2.250 4.806 -3.200 1.00 0.00 C ATOM 84 CG1 ILE A 8 -1.102 5.796 -3.414 1.00 0.00 C ATOM 85 CG2 ILE A 8 -3.486 5.483 -2.605 1.00 0.00 C ATOM 86 CD1 ILE A 8 -1.635 7.202 -3.694 1.00 0.00 C ATOM 0 H ILE A 8 -2.002 4.724 -0.572 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.278 2.746 -2.773 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.534 4.424 -4.181 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.464 5.815 -2.531 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.483 5.465 -4.248 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.783 6.320 -3.238 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.303 4.764 -2.548 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.254 5.849 -1.605 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.799 7.885 -3.842 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.253 7.185 -4.592 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.234 7.539 -2.848 1.00 0.00 H new ATOM 98 N VAL A 9 0.154 2.506 -3.294 1.00 0.00 N ATOM 99 CA VAL A 9 1.564 2.184 -3.428 1.00 0.00 C ATOM 100 C VAL A 9 2.156 2.976 -4.597 1.00 0.00 C ATOM 101 O VAL A 9 1.423 3.241 -5.560 1.00 0.00 O ATOM 102 CB VAL A 9 1.743 0.672 -3.580 1.00 0.00 C ATOM 103 CG1 VAL A 9 0.805 0.114 -4.651 1.00 0.00 C ATOM 104 CG2 VAL A 9 3.199 0.321 -3.890 1.00 0.00 C ATOM 0 H VAL A 9 -0.452 2.018 -3.954 1.00 0.00 H new ATOM 0 HA VAL A 9 2.109 2.475 -2.530 1.00 0.00 H new ATOM 0 HB VAL A 9 1.481 0.207 -2.630 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.953 -0.962 -4.739 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.229 0.317 -4.371 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.022 0.589 -5.608 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.299 -0.760 -3.993 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.500 0.804 -4.820 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.838 0.668 -3.078 1.00 0.00 H new ATOM 114 N LYS A 10 3.448 3.332 -4.490 1.00 0.00 N ATOM 115 CA LYS A 10 4.127 4.086 -5.529 1.00 0.00 C ATOM 116 C LYS A 10 5.211 3.210 -6.163 1.00 0.00 C ATOM 117 O LYS A 10 5.386 3.284 -7.389 1.00 0.00 O ATOM 118 CB LYS A 10 4.654 5.411 -4.974 1.00 0.00 C ATOM 119 CG LYS A 10 3.547 6.180 -4.250 1.00 0.00 C ATOM 120 CD LYS A 10 3.765 7.691 -4.364 1.00 0.00 C ATOM 121 CE LYS A 10 5.237 8.014 -4.627 1.00 0.00 C ATOM 122 NZ LYS A 10 5.571 9.352 -4.111 1.00 0.00 N ATOM 0 H LYS A 10 4.034 3.103 -3.687 1.00 0.00 H new ATOM 0 HA LYS A 10 3.429 4.355 -6.322 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.478 5.220 -4.287 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.051 6.018 -5.787 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.578 5.916 -4.674 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.525 5.890 -3.199 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.151 8.091 -5.171 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.440 8.179 -3.445 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.870 7.266 -4.151 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.440 7.969 -5.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.574 9.556 -4.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.979 10.064 -4.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.396 9.382 -3.086 1.00 0.00 H new ATOM 136 N TRP A 11 5.904 2.413 -5.331 1.00 0.00 N ATOM 137 CA TRP A 11 6.959 1.535 -5.806 1.00 0.00 C ATOM 138 C TRP A 11 6.787 0.151 -5.175 1.00 0.00 C ATOM 139 O TRP A 11 6.535 0.084 -3.963 1.00 0.00 O ATOM 140 CB TRP A 11 8.330 2.154 -5.529 1.00 0.00 C ATOM 141 CG TRP A 11 8.350 3.681 -5.606 1.00 0.00 C ATOM 142 CD1 TRP A 11 7.916 4.559 -4.693 1.00 0.00 C ATOM 143 CD2 TRP A 11 8.852 4.480 -6.698 1.00 0.00 C ATOM 144 NE1 TRP A 11 8.099 5.860 -5.113 1.00 0.00 N ATOM 145 CE2 TRP A 11 8.686 5.811 -6.372 1.00 0.00 C ATOM 146 CE3 TRP A 11 9.426 4.092 -7.921 1.00 0.00 C ATOM 147 CZ2 TRP A 11 9.070 6.860 -7.216 1.00 0.00 C ATOM 148 CZ3 TRP A 11 9.804 5.153 -8.754 1.00 0.00 C ATOM 149 CH2 TRP A 11 9.645 6.498 -8.440 1.00 0.00 C ATOM 0 H TRP A 11 5.743 2.367 -4.325 1.00 0.00 H new ATOM 0 HA TRP A 11 6.891 1.412 -6.887 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.663 1.846 -4.538 1.00 0.00 H new ATOM 0 HB3 TRP A 11 9.049 1.755 -6.245 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.477 4.283 -3.746 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.850 6.703 -4.595 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.565 3.057 -8.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 8.930 7.894 -6.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 10.250 4.909 -9.707 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.963 7.259 -9.137 1.00 0.00 H new ATOM 160 N PHE A 12 6.927 -0.906 -5.995 1.00 0.00 N ATOM 161 CA PHE A 12 6.788 -2.272 -5.519 1.00 0.00 C ATOM 162 C PHE A 12 7.737 -3.179 -6.306 1.00 0.00 C ATOM 163 O PHE A 12 7.890 -2.965 -7.517 1.00 0.00 O ATOM 164 CB PHE A 12 5.326 -2.725 -5.694 1.00 0.00 C ATOM 165 CG PHE A 12 5.143 -3.944 -6.589 1.00 0.00 C ATOM 166 CD1 PHE A 12 4.997 -3.782 -7.986 1.00 0.00 C ATOM 167 CD2 PHE A 12 5.123 -5.243 -6.031 1.00 0.00 C ATOM 168 CE1 PHE A 12 4.830 -4.910 -8.818 1.00 0.00 C ATOM 169 CE2 PHE A 12 4.957 -6.370 -6.863 1.00 0.00 C ATOM 170 CZ PHE A 12 4.810 -6.204 -8.257 1.00 0.00 C ATOM 0 H PHE A 12 7.137 -0.828 -6.990 1.00 0.00 H new ATOM 0 HA PHE A 12 7.046 -2.331 -4.462 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.908 -2.945 -4.712 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.750 -1.897 -6.107 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.013 -2.792 -8.418 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.235 -5.373 -4.965 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.717 -4.782 -9.884 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.942 -7.361 -6.433 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.682 -7.067 -8.894 1.00 0.00 H new ATOM 180 N ASN A 13 8.344 -4.160 -5.612 1.00 0.00 N ATOM 181 CA ASN A 13 9.267 -5.088 -6.241 1.00 0.00 C ATOM 182 C ASN A 13 8.787 -6.520 -6.002 1.00 0.00 C ATOM 183 O ASN A 13 8.604 -6.894 -4.834 1.00 0.00 O ATOM 184 CB ASN A 13 10.672 -4.957 -5.648 1.00 0.00 C ATOM 185 CG ASN A 13 11.272 -6.332 -5.348 1.00 0.00 C ATOM 186 OD1 ASN A 13 11.077 -6.905 -4.289 1.00 0.00 O ATOM 187 ND2 ASN A 13 12.009 -6.827 -6.337 1.00 0.00 N ATOM 0 H ASN A 13 8.203 -4.320 -4.615 1.00 0.00 H new ATOM 0 HA ASN A 13 9.301 -4.857 -7.306 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.316 -4.420 -6.344 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.630 -4.367 -4.732 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.452 -7.740 -6.235 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.131 -6.294 -7.198 1.00 0.00 H new ATOM 194 N ALA A 14 8.591 -7.281 -7.094 1.00 0.00 N ATOM 195 CA ALA A 14 8.136 -8.658 -7.002 1.00 0.00 C ATOM 196 C ALA A 14 9.286 -9.597 -7.368 1.00 0.00 C ATOM 197 O ALA A 14 9.011 -10.738 -7.767 1.00 0.00 O ATOM 198 CB ALA A 14 7.034 -8.904 -8.036 1.00 0.00 C ATOM 0 H ALA A 14 8.744 -6.954 -8.048 1.00 0.00 H new ATOM 0 HA ALA A 14 7.778 -8.837 -5.988 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.694 -9.937 -7.966 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.197 -8.232 -7.843 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.425 -8.718 -9.036 1.00 0.00 H new ATOM 204 N ASP A 15 10.531 -9.108 -7.229 1.00 0.00 N ATOM 205 CA ASP A 15 11.708 -9.898 -7.543 1.00 0.00 C ATOM 206 C ASP A 15 12.227 -10.562 -6.264 1.00 0.00 C ATOM 207 O ASP A 15 12.539 -11.761 -6.308 1.00 0.00 O ATOM 208 CB ASP A 15 12.828 -9.019 -8.105 1.00 0.00 C ATOM 209 CG ASP A 15 12.355 -7.826 -8.938 1.00 0.00 C ATOM 210 OD1 ASP A 15 11.221 -7.988 -9.531 1.00 0.00 O ATOM 211 OD2 ASP A 15 13.036 -6.791 -9.013 1.00 0.00 O ATOM 0 H ASP A 15 10.736 -8.165 -6.899 1.00 0.00 H new ATOM 0 HA ASP A 15 11.425 -10.643 -8.287 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.430 -8.648 -7.275 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.481 -9.637 -8.721 1.00 0.00 H new ATOM 216 N LYS A 16 12.308 -9.782 -5.171 1.00 0.00 N ATOM 217 CA LYS A 16 12.785 -10.293 -3.897 1.00 0.00 C ATOM 218 C LYS A 16 11.592 -10.503 -2.960 1.00 0.00 C ATOM 219 O LYS A 16 11.630 -11.454 -2.165 1.00 0.00 O ATOM 220 CB LYS A 16 13.862 -9.372 -3.321 1.00 0.00 C ATOM 221 CG LYS A 16 13.391 -7.917 -3.308 1.00 0.00 C ATOM 222 CD LYS A 16 14.433 -7.009 -2.650 1.00 0.00 C ATOM 223 CE LYS A 16 14.171 -5.541 -2.986 1.00 0.00 C ATOM 224 NZ LYS A 16 15.272 -4.992 -3.796 1.00 0.00 N ATOM 0 H LYS A 16 12.046 -8.796 -5.156 1.00 0.00 H new ATOM 0 HA LYS A 16 13.264 -11.263 -4.030 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.110 -9.687 -2.307 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.773 -9.458 -3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.204 -7.582 -4.328 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.446 -7.842 -2.770 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.411 -7.148 -1.569 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.431 -7.290 -2.987 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.231 -5.449 -3.530 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.066 -4.965 -2.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.078 -3.994 -4.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.163 -5.063 -3.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.354 -5.531 -4.681 1.00 0.00 H new ATOM 238 N GLY A 17 10.577 -9.629 -3.071 1.00 0.00 N ATOM 239 CA GLY A 17 9.389 -9.721 -2.240 1.00 0.00 C ATOM 240 C GLY A 17 9.338 -8.518 -1.295 1.00 0.00 C ATOM 241 O GLY A 17 9.429 -8.721 -0.075 1.00 0.00 O ATOM 0 H GLY A 17 10.566 -8.853 -3.733 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.496 -9.746 -2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.403 -10.648 -1.667 1.00 0.00 H new ATOM 245 N PHE A 18 9.197 -7.308 -1.866 1.00 0.00 N ATOM 246 CA PHE A 18 9.137 -6.088 -1.081 1.00 0.00 C ATOM 247 C PHE A 18 8.663 -4.937 -1.971 1.00 0.00 C ATOM 248 O PHE A 18 8.859 -5.016 -3.192 1.00 0.00 O ATOM 249 CB PHE A 18 10.530 -5.790 -0.497 1.00 0.00 C ATOM 250 CG PHE A 18 10.898 -6.621 0.725 1.00 0.00 C ATOM 251 CD1 PHE A 18 10.324 -6.333 1.985 1.00 0.00 C ATOM 252 CD2 PHE A 18 11.824 -7.683 0.606 1.00 0.00 C ATOM 253 CE1 PHE A 18 10.671 -7.103 3.115 1.00 0.00 C ATOM 254 CE2 PHE A 18 12.171 -8.453 1.738 1.00 0.00 C ATOM 255 CZ PHE A 18 11.594 -8.163 2.993 1.00 0.00 C ATOM 0 H PHE A 18 9.123 -7.162 -2.873 1.00 0.00 H new ATOM 0 HA PHE A 18 8.432 -6.205 -0.258 1.00 0.00 H new ATOM 0 HB2 PHE A 18 11.278 -5.958 -1.272 1.00 0.00 H new ATOM 0 HB3 PHE A 18 10.579 -4.734 -0.230 1.00 0.00 H new ATOM 0 HD1 PHE A 18 9.618 -5.521 2.082 1.00 0.00 H new ATOM 0 HD2 PHE A 18 12.267 -7.906 -0.353 1.00 0.00 H new ATOM 0 HE1 PHE A 18 10.229 -6.881 4.075 1.00 0.00 H new ATOM 0 HE2 PHE A 18 12.878 -9.264 1.643 1.00 0.00 H new ATOM 0 HZ PHE A 18 11.859 -8.752 3.859 1.00 0.00 H new ATOM 265 N GLY A 19 8.057 -3.908 -1.352 1.00 0.00 N ATOM 266 CA GLY A 19 7.561 -2.754 -2.083 1.00 0.00 C ATOM 267 C GLY A 19 7.228 -1.635 -1.095 1.00 0.00 C ATOM 268 O GLY A 19 6.696 -1.938 -0.016 1.00 0.00 O ATOM 0 H GLY A 19 7.904 -3.863 -0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.310 -2.413 -2.798 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.674 -3.025 -2.655 1.00 0.00 H new ATOM 272 N PHE A 20 7.541 -0.383 -1.474 1.00 0.00 N ATOM 273 CA PHE A 20 7.277 0.767 -0.627 1.00 0.00 C ATOM 274 C PHE A 20 5.874 1.303 -0.925 1.00 0.00 C ATOM 275 O PHE A 20 5.615 1.667 -2.081 1.00 0.00 O ATOM 276 CB PHE A 20 8.343 1.849 -0.892 1.00 0.00 C ATOM 277 CG PHE A 20 9.759 1.316 -1.063 1.00 0.00 C ATOM 278 CD1 PHE A 20 10.116 0.598 -2.229 1.00 0.00 C ATOM 279 CD2 PHE A 20 10.723 1.530 -0.052 1.00 0.00 C ATOM 280 CE1 PHE A 20 11.429 0.103 -2.382 1.00 0.00 C ATOM 281 CE2 PHE A 20 12.035 1.034 -0.206 1.00 0.00 C ATOM 282 CZ PHE A 20 12.389 0.321 -1.371 1.00 0.00 C ATOM 0 H PHE A 20 7.978 -0.154 -2.367 1.00 0.00 H new ATOM 0 HA PHE A 20 7.325 0.479 0.423 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.066 2.401 -1.790 1.00 0.00 H new ATOM 0 HB3 PHE A 20 8.334 2.560 -0.065 1.00 0.00 H new ATOM 0 HD1 PHE A 20 9.382 0.428 -3.003 1.00 0.00 H new ATOM 0 HD2 PHE A 20 10.455 2.075 0.841 1.00 0.00 H new ATOM 0 HE1 PHE A 20 11.699 -0.443 -3.274 1.00 0.00 H new ATOM 0 HE2 PHE A 20 12.769 1.200 0.569 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.394 -0.057 -1.489 1.00 0.00 H new ATOM 292 N ILE A 21 5.012 1.339 0.106 1.00 0.00 N ATOM 293 CA ILE A 21 3.651 1.826 -0.045 1.00 0.00 C ATOM 294 C ILE A 21 3.507 3.160 0.690 1.00 0.00 C ATOM 295 O ILE A 21 4.354 3.457 1.546 1.00 0.00 O ATOM 296 CB ILE A 21 2.649 0.762 0.408 1.00 0.00 C ATOM 297 CG1 ILE A 21 2.752 -0.492 -0.462 1.00 0.00 C ATOM 298 CG2 ILE A 21 1.227 1.325 0.436 1.00 0.00 C ATOM 299 CD1 ILE A 21 1.402 -1.208 -0.551 1.00 0.00 C ATOM 0 H ILE A 21 5.245 1.033 1.051 1.00 0.00 H new ATOM 0 HA ILE A 21 3.427 2.015 -1.095 1.00 0.00 H new ATOM 0 HB ILE A 21 2.899 0.469 1.428 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.090 -0.219 -1.462 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.500 -1.167 -0.046 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.535 0.549 0.761 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.182 2.165 1.129 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.950 1.663 -0.562 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.502 -2.096 -1.175 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.079 -1.501 0.448 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.663 -0.538 -0.990 1.00 0.00 H new ATOM 311 N THR A 22 2.453 3.924 0.349 1.00 0.00 N ATOM 312 CA THR A 22 2.203 5.213 0.973 1.00 0.00 C ATOM 313 C THR A 22 0.721 5.321 1.335 1.00 0.00 C ATOM 314 O THR A 22 -0.101 5.464 0.419 1.00 0.00 O ATOM 315 CB THR A 22 2.678 6.315 0.024 1.00 0.00 C ATOM 316 OG1 THR A 22 3.988 6.630 0.485 1.00 0.00 O ATOM 317 CG2 THR A 22 1.897 7.619 0.204 1.00 0.00 C ATOM 0 H THR A 22 1.766 3.660 -0.358 1.00 0.00 H new ATOM 0 HA THR A 22 2.760 5.323 1.904 1.00 0.00 H new ATOM 0 HB THR A 22 2.582 5.973 -1.006 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.937 6.983 1.398 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.273 8.368 -0.493 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.840 7.440 0.008 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.021 7.979 1.225 1.00 0.00 H new ATOM 325 N PRO A 23 0.415 5.249 2.642 1.00 0.00 N ATOM 326 CA PRO A 23 -0.943 5.333 3.154 1.00 0.00 C ATOM 327 C PRO A 23 -1.459 6.772 3.106 1.00 0.00 C ATOM 328 O PRO A 23 -0.674 7.691 3.387 1.00 0.00 O ATOM 329 CB PRO A 23 -0.866 4.777 4.567 1.00 0.00 C ATOM 330 CG PRO A 23 0.601 4.834 4.958 1.00 0.00 C ATOM 331 CD PRO A 23 1.411 5.079 3.696 1.00 0.00 C ATOM 0 HA PRO A 23 -1.654 4.765 2.554 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.476 5.366 5.252 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -1.241 3.754 4.605 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.772 5.631 5.682 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.906 3.901 5.432 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.038 5.965 3.794 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.074 4.241 3.482 1.00 0.00 H new ATOM 339 N ASP A 24 -2.747 6.940 2.756 1.00 0.00 N ATOM 340 CA ASP A 24 -3.357 8.256 2.672 1.00 0.00 C ATOM 341 C ASP A 24 -3.101 9.016 3.975 1.00 0.00 C ATOM 342 O ASP A 24 -2.063 9.688 4.071 1.00 0.00 O ATOM 343 CB ASP A 24 -4.872 8.149 2.477 1.00 0.00 C ATOM 344 CG ASP A 24 -5.546 7.023 3.265 1.00 0.00 C ATOM 345 OD1 ASP A 24 -5.117 5.862 3.213 1.00 0.00 O ATOM 346 OD2 ASP A 24 -6.568 7.384 3.964 1.00 0.00 O ATOM 0 H ASP A 24 -3.377 6.171 2.528 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.919 8.777 1.821 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.328 9.097 2.763 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.078 8.004 1.416 1.00 0.00 H new ATOM 351 N ASP A 25 -4.034 8.898 4.935 1.00 0.00 N ATOM 352 CA ASP A 25 -3.909 9.570 6.218 1.00 0.00 C ATOM 353 C ASP A 25 -2.609 9.131 6.894 1.00 0.00 C ATOM 354 O ASP A 25 -2.215 9.765 7.884 1.00 0.00 O ATOM 355 CB ASP A 25 -5.071 9.206 7.145 1.00 0.00 C ATOM 356 CG ASP A 25 -5.025 9.863 8.527 1.00 0.00 C ATOM 357 OD1 ASP A 25 -5.280 11.128 8.538 1.00 0.00 O ATOM 358 OD2 ASP A 25 -4.760 9.199 9.541 1.00 0.00 O ATOM 0 H ASP A 25 -4.882 8.339 4.836 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.914 10.645 6.038 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.006 9.484 6.658 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.088 8.124 7.274 1.00 0.00 H new ATOM 363 N GLY A 26 -1.979 8.071 6.356 1.00 0.00 N ATOM 364 CA GLY A 26 -0.735 7.555 6.903 1.00 0.00 C ATOM 365 C GLY A 26 0.445 8.263 6.233 1.00 0.00 C ATOM 366 O GLY A 26 0.982 7.718 5.257 1.00 0.00 O ATOM 0 H GLY A 26 -2.321 7.562 5.541 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.705 7.714 7.981 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.670 6.480 6.738 1.00 0.00 H new ATOM 370 N SER A 27 0.817 9.443 6.761 1.00 0.00 N ATOM 371 CA SER A 27 1.922 10.214 6.217 1.00 0.00 C ATOM 372 C SER A 27 3.160 9.321 6.113 1.00 0.00 C ATOM 373 O SER A 27 3.347 8.466 6.992 1.00 0.00 O ATOM 374 CB SER A 27 2.225 11.443 7.078 1.00 0.00 C ATOM 375 OG SER A 27 1.866 11.240 8.441 1.00 0.00 O ATOM 0 H SER A 27 0.361 9.874 7.565 1.00 0.00 H new ATOM 0 HA SER A 27 1.641 10.569 5.226 1.00 0.00 H new ATOM 0 HB2 SER A 27 3.287 11.678 7.014 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.684 12.304 6.685 1.00 0.00 H new ATOM 0 HG SER A 27 2.076 12.045 8.958 1.00 0.00 H new ATOM 381 N LYS A 28 3.967 9.531 5.059 1.00 0.00 N ATOM 382 CA LYS A 28 5.174 8.750 4.845 1.00 0.00 C ATOM 383 C LYS A 28 4.851 7.556 3.943 1.00 0.00 C ATOM 384 O LYS A 28 3.743 7.520 3.387 1.00 0.00 O ATOM 385 CB LYS A 28 5.802 8.356 6.183 1.00 0.00 C ATOM 386 CG LYS A 28 5.393 6.939 6.586 1.00 0.00 C ATOM 387 CD LYS A 28 5.271 6.814 8.107 1.00 0.00 C ATOM 388 CE LYS A 28 3.897 6.272 8.504 1.00 0.00 C ATOM 389 NZ LYS A 28 4.030 5.245 9.550 1.00 0.00 N ATOM 0 H LYS A 28 3.795 10.240 4.346 1.00 0.00 H new ATOM 0 HA LYS A 28 5.926 9.346 4.329 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.888 8.418 6.111 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.493 9.061 6.955 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.441 6.685 6.119 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.130 6.225 6.217 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.050 6.152 8.485 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.429 7.788 8.569 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.268 7.087 8.864 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.401 5.848 7.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.088 4.888 9.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.612 4.460 9.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.484 5.660 10.388 1.00 0.00 H new ATOM 403 N ASP A 29 5.808 6.618 3.819 1.00 0.00 N ATOM 404 CA ASP A 29 5.625 5.437 2.993 1.00 0.00 C ATOM 405 C ASP A 29 6.061 4.199 3.780 1.00 0.00 C ATOM 406 O ASP A 29 7.258 4.081 4.079 1.00 0.00 O ATOM 407 CB ASP A 29 6.476 5.516 1.725 1.00 0.00 C ATOM 408 CG ASP A 29 7.986 5.578 1.962 1.00 0.00 C ATOM 409 OD1 ASP A 29 8.558 6.664 2.151 1.00 0.00 O ATOM 410 OD2 ASP A 29 8.589 4.439 1.946 1.00 0.00 O ATOM 0 H ASP A 29 6.713 6.666 4.286 1.00 0.00 H new ATOM 0 HA ASP A 29 4.572 5.376 2.717 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.256 4.648 1.104 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.176 6.398 1.159 1.00 0.00 H new ATOM 415 N VAL A 30 5.097 3.315 4.092 1.00 0.00 N ATOM 416 CA VAL A 30 5.380 2.098 4.835 1.00 0.00 C ATOM 417 C VAL A 30 5.728 0.975 3.855 1.00 0.00 C ATOM 418 O VAL A 30 5.088 0.899 2.796 1.00 0.00 O ATOM 419 CB VAL A 30 4.198 1.754 5.743 1.00 0.00 C ATOM 420 CG1 VAL A 30 4.436 2.259 7.168 1.00 0.00 C ATOM 421 CG2 VAL A 30 2.891 2.308 5.176 1.00 0.00 C ATOM 0 H VAL A 30 4.117 3.431 3.836 1.00 0.00 H new ATOM 0 HA VAL A 30 6.243 2.240 5.486 1.00 0.00 H new ATOM 0 HB VAL A 30 4.111 0.668 5.783 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.581 2.001 7.793 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.335 1.794 7.573 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.562 3.342 7.154 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.067 2.049 5.841 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.962 3.392 5.091 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.711 1.878 4.191 1.00 0.00 H new ATOM 431 N PHE A 31 6.718 0.143 4.221 1.00 0.00 N ATOM 432 CA PHE A 31 7.144 -0.963 3.380 1.00 0.00 C ATOM 433 C PHE A 31 6.094 -2.075 3.435 1.00 0.00 C ATOM 434 O PHE A 31 5.359 -2.142 4.431 1.00 0.00 O ATOM 435 CB PHE A 31 8.512 -1.477 3.873 1.00 0.00 C ATOM 436 CG PHE A 31 9.479 -1.867 2.763 1.00 0.00 C ATOM 437 CD1 PHE A 31 9.573 -1.085 1.588 1.00 0.00 C ATOM 438 CD2 PHE A 31 10.288 -3.019 2.902 1.00 0.00 C ATOM 439 CE1 PHE A 31 10.468 -1.452 0.560 1.00 0.00 C ATOM 440 CE2 PHE A 31 11.183 -3.386 1.873 1.00 0.00 C ATOM 441 CZ PHE A 31 11.274 -2.602 0.704 1.00 0.00 C ATOM 0 H PHE A 31 7.233 0.225 5.098 1.00 0.00 H new ATOM 0 HA PHE A 31 7.246 -0.632 2.346 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.976 -0.705 4.487 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.350 -2.342 4.517 1.00 0.00 H new ATOM 0 HD1 PHE A 31 8.958 -0.204 1.477 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.221 -3.619 3.797 1.00 0.00 H new ATOM 0 HE1 PHE A 31 10.536 -0.853 -0.336 1.00 0.00 H new ATOM 0 HE2 PHE A 31 11.798 -4.267 1.981 1.00 0.00 H new ATOM 0 HZ PHE A 31 11.961 -2.882 -0.081 1.00 0.00 H new ATOM 451 N VAL A 32 6.046 -2.909 2.382 1.00 0.00 N ATOM 452 CA VAL A 32 5.094 -4.006 2.311 1.00 0.00 C ATOM 453 C VAL A 32 5.698 -5.147 1.491 1.00 0.00 C ATOM 454 O VAL A 32 6.797 -4.966 0.948 1.00 0.00 O ATOM 455 CB VAL A 32 3.761 -3.505 1.752 1.00 0.00 C ATOM 456 CG1 VAL A 32 3.466 -2.082 2.227 1.00 0.00 C ATOM 457 CG2 VAL A 32 3.742 -3.591 0.225 1.00 0.00 C ATOM 0 H VAL A 32 6.661 -2.835 1.572 1.00 0.00 H new ATOM 0 HA VAL A 32 4.886 -4.398 3.307 1.00 0.00 H new ATOM 0 HB VAL A 32 2.972 -4.153 2.134 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.513 -1.751 1.815 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.416 -2.065 3.316 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.259 -1.414 1.890 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.784 -3.229 -0.148 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.545 -2.978 -0.184 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.883 -4.627 -0.083 1.00 0.00 H new ATOM 467 N HIS A 33 4.979 -6.281 1.417 1.00 0.00 N ATOM 468 CA HIS A 33 5.441 -7.438 0.670 1.00 0.00 C ATOM 469 C HIS A 33 4.239 -8.136 0.027 1.00 0.00 C ATOM 470 O HIS A 33 3.124 -7.987 0.545 1.00 0.00 O ATOM 471 CB HIS A 33 6.261 -8.373 1.561 1.00 0.00 C ATOM 472 CG HIS A 33 5.516 -8.880 2.773 1.00 0.00 C ATOM 473 ND1 HIS A 33 4.543 -9.861 2.698 1.00 0.00 N ATOM 474 CD2 HIS A 33 5.613 -8.531 4.088 1.00 0.00 C ATOM 475 CE1 HIS A 33 4.080 -10.084 3.920 1.00 0.00 C ATOM 476 NE2 HIS A 33 4.744 -9.260 4.780 1.00 0.00 N ATOM 0 H HIS A 33 4.075 -6.409 1.871 1.00 0.00 H new ATOM 0 HA HIS A 33 6.110 -7.119 -0.129 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.591 -9.226 0.968 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.157 -7.849 1.892 1.00 0.00 H new ATOM 0 HD1 HIS A 33 4.235 -10.332 1.848 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.282 -7.789 4.497 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.311 -10.794 4.188 1.00 0.00 H new ATOM 484 N PHE A 34 4.489 -8.871 -1.072 1.00 0.00 N ATOM 485 CA PHE A 34 3.437 -9.583 -1.776 1.00 0.00 C ATOM 486 C PHE A 34 2.841 -10.650 -0.855 1.00 0.00 C ATOM 487 O PHE A 34 2.952 -10.495 0.371 1.00 0.00 O ATOM 488 CB PHE A 34 4.022 -10.226 -3.049 1.00 0.00 C ATOM 489 CG PHE A 34 4.975 -11.387 -2.792 1.00 0.00 C ATOM 490 CD1 PHE A 34 6.210 -11.161 -2.143 1.00 0.00 C ATOM 491 CD2 PHE A 34 4.627 -12.698 -3.194 1.00 0.00 C ATOM 492 CE1 PHE A 34 7.092 -12.236 -1.902 1.00 0.00 C ATOM 493 CE2 PHE A 34 5.510 -13.772 -2.951 1.00 0.00 C ATOM 494 CZ PHE A 34 6.742 -13.540 -2.305 1.00 0.00 C ATOM 0 H PHE A 34 5.416 -8.980 -1.483 1.00 0.00 H new ATOM 0 HA PHE A 34 2.645 -8.892 -2.065 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.201 -10.578 -3.673 1.00 0.00 H new ATOM 0 HB3 PHE A 34 4.548 -9.460 -3.618 1.00 0.00 H new ATOM 0 HD1 PHE A 34 6.479 -10.163 -1.831 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.684 -12.877 -3.688 1.00 0.00 H new ATOM 0 HE1 PHE A 34 8.036 -12.059 -1.408 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.242 -14.772 -3.260 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.417 -14.362 -2.119 1.00 0.00 H new ATOM 504 N SER A 35 2.234 -11.690 -1.450 1.00 0.00 N ATOM 505 CA SER A 35 1.629 -12.769 -0.687 1.00 0.00 C ATOM 506 C SER A 35 0.329 -12.272 -0.054 1.00 0.00 C ATOM 507 O SER A 35 -0.690 -12.969 -0.172 1.00 0.00 O ATOM 508 CB SER A 35 2.580 -13.293 0.390 1.00 0.00 C ATOM 509 OG SER A 35 2.316 -14.655 0.718 1.00 0.00 O ATOM 0 H SER A 35 2.155 -11.797 -2.461 1.00 0.00 H new ATOM 0 HA SER A 35 1.415 -13.596 -1.364 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.609 -13.196 0.043 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.486 -12.679 1.286 1.00 0.00 H new ATOM 0 HG SER A 35 2.945 -14.953 1.408 1.00 0.00 H new ATOM 515 N ALA A 36 0.387 -11.096 0.599 1.00 0.00 N ATOM 516 CA ALA A 36 -0.777 -10.515 1.245 1.00 0.00 C ATOM 517 C ALA A 36 -1.707 -9.928 0.179 1.00 0.00 C ATOM 518 O ALA A 36 -2.716 -9.313 0.551 1.00 0.00 O ATOM 519 CB ALA A 36 -0.344 -9.343 2.128 1.00 0.00 C ATOM 0 H ALA A 36 1.236 -10.538 0.686 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.271 -11.291 1.829 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.219 -8.909 2.611 1.00 0.00 H new ATOM 0 HB2 ALA A 36 0.352 -9.698 2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.144 -8.586 1.514 1.00 0.00 H new ATOM 525 N ILE A 37 -1.354 -10.128 -1.103 1.00 0.00 N ATOM 526 CA ILE A 37 -2.148 -9.623 -2.209 1.00 0.00 C ATOM 527 C ILE A 37 -3.434 -10.447 -2.324 1.00 0.00 C ATOM 528 O ILE A 37 -3.646 -11.064 -3.379 1.00 0.00 O ATOM 529 CB ILE A 37 -1.321 -9.592 -3.495 1.00 0.00 C ATOM 530 CG1 ILE A 37 -0.819 -10.991 -3.857 1.00 0.00 C ATOM 531 CG2 ILE A 37 -0.178 -8.582 -3.388 1.00 0.00 C ATOM 532 CD1 ILE A 37 -1.184 -11.349 -5.300 1.00 0.00 C ATOM 0 H ILE A 37 -0.518 -10.639 -1.387 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.444 -8.590 -2.025 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.966 -9.261 -4.309 1.00 0.00 H new ATOM 0 HG12 ILE A 37 0.263 -11.037 -3.730 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.252 -11.724 -3.176 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.394 -8.580 -4.316 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.587 -7.587 -3.212 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.475 -8.858 -2.560 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.815 -12.348 -5.531 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.267 -11.326 -5.418 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.729 -10.628 -5.980 1.00 0.00 H new ATOM 544 N GLN A 38 -4.252 -10.438 -1.257 1.00 0.00 N ATOM 545 CA GLN A 38 -5.504 -11.178 -1.240 1.00 0.00 C ATOM 546 C GLN A 38 -6.472 -10.557 -2.248 1.00 0.00 C ATOM 547 O GLN A 38 -7.156 -9.587 -1.887 1.00 0.00 O ATOM 548 CB GLN A 38 -6.116 -11.212 0.162 1.00 0.00 C ATOM 549 CG GLN A 38 -5.041 -11.457 1.224 1.00 0.00 C ATOM 550 CD GLN A 38 -5.007 -10.314 2.242 1.00 0.00 C ATOM 551 OE1 GLN A 38 -5.066 -9.102 1.695 1.00 0.00 O flip ATOM 552 NE2 GLN A 38 -4.932 -10.518 3.442 1.00 0.00 N flip ATOM 0 H GLN A 38 -4.059 -9.922 -0.399 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.305 -12.211 -1.524 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.624 -10.269 0.364 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.870 -11.997 0.215 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -5.238 -12.399 1.736 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -4.066 -11.552 0.745 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -4.890 -11.474 3.795 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.911 -9.733 4.093 1.00 0.00 H new ATOM 561 N ASN A 39 -6.512 -11.118 -3.469 1.00 0.00 N ATOM 562 CA ASN A 39 -7.390 -10.622 -4.516 1.00 0.00 C ATOM 563 C ASN A 39 -7.125 -11.398 -5.807 1.00 0.00 C ATOM 564 O ASN A 39 -5.980 -11.384 -6.280 1.00 0.00 O ATOM 565 CB ASN A 39 -7.133 -9.140 -4.794 1.00 0.00 C ATOM 566 CG ASN A 39 -8.438 -8.410 -5.121 1.00 0.00 C ATOM 567 OD1 ASN A 39 -8.942 -7.612 -4.348 1.00 0.00 O ATOM 568 ND2 ASN A 39 -8.952 -8.726 -6.304 1.00 0.00 N ATOM 0 H ASN A 39 -5.941 -11.917 -3.745 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.420 -10.753 -4.183 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.662 -8.680 -3.925 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.436 -9.038 -5.626 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.821 -8.292 -6.615 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -8.478 -9.403 -6.902 1.00 0.00 H new ATOM 575 N ASP A 40 -8.172 -12.051 -6.343 1.00 0.00 N ATOM 576 CA ASP A 40 -8.053 -12.824 -7.567 1.00 0.00 C ATOM 577 C ASP A 40 -6.990 -13.910 -7.379 1.00 0.00 C ATOM 578 O ASP A 40 -7.343 -15.006 -6.925 1.00 0.00 O ATOM 579 CB ASP A 40 -7.622 -11.939 -8.738 1.00 0.00 C ATOM 580 CG ASP A 40 -7.477 -12.663 -10.078 1.00 0.00 C ATOM 581 OD1 ASP A 40 -8.204 -13.720 -10.207 1.00 0.00 O ATOM 582 OD2 ASP A 40 -6.709 -12.238 -10.953 1.00 0.00 O ATOM 0 H ASP A 40 -9.108 -12.051 -5.937 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.027 -13.261 -7.785 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.350 -11.136 -8.853 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.669 -11.473 -8.489 1.00 0.00 H new ATOM 587 N GLY A 41 -5.731 -13.586 -7.725 1.00 0.00 N ATOM 588 CA GLY A 41 -4.631 -14.525 -7.596 1.00 0.00 C ATOM 589 C GLY A 41 -3.383 -13.938 -8.256 1.00 0.00 C ATOM 590 O GLY A 41 -3.532 -13.111 -9.168 1.00 0.00 O ATOM 0 H GLY A 41 -5.462 -12.675 -8.096 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -4.436 -14.732 -6.544 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -4.892 -15.474 -8.065 1.00 0.00 H new ATOM 594 N TYR A 42 -2.195 -14.366 -7.790 1.00 0.00 N ATOM 595 CA TYR A 42 -0.973 -13.841 -8.371 1.00 0.00 C ATOM 596 C TYR A 42 -1.210 -12.404 -8.839 1.00 0.00 C ATOM 597 O TYR A 42 -0.878 -12.105 -9.996 1.00 0.00 O ATOM 598 CB TYR A 42 -0.503 -14.749 -9.524 1.00 0.00 C ATOM 599 CG TYR A 42 1.005 -14.778 -9.732 1.00 0.00 C ATOM 600 CD1 TYR A 42 1.872 -15.029 -8.645 1.00 0.00 C ATOM 601 CD2 TYR A 42 1.546 -14.544 -11.017 1.00 0.00 C ATOM 602 CE1 TYR A 42 3.269 -15.052 -8.841 1.00 0.00 C ATOM 603 CE2 TYR A 42 2.943 -14.567 -11.215 1.00 0.00 C ATOM 604 CZ TYR A 42 3.806 -14.820 -10.127 1.00 0.00 C ATOM 605 OH TYR A 42 5.158 -14.842 -10.322 1.00 0.00 O ATOM 0 H TYR A 42 -2.069 -15.048 -7.042 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.181 -13.828 -7.622 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.850 -15.765 -9.334 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -0.978 -14.417 -10.447 1.00 0.00 H new ATOM 0 HD1 TYR A 42 1.464 -15.204 -7.661 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.888 -14.347 -11.850 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.928 -15.247 -8.008 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.352 -14.391 -12.199 1.00 0.00 H new ATOM 0 HH TYR A 42 5.355 -14.664 -11.265 1.00 0.00 H new ATOM 615 N LYS A 43 -1.775 -11.561 -7.957 1.00 0.00 N ATOM 616 CA LYS A 43 -2.059 -10.174 -8.289 1.00 0.00 C ATOM 617 C LYS A 43 -0.744 -9.439 -8.547 1.00 0.00 C ATOM 618 O LYS A 43 0.206 -9.639 -7.777 1.00 0.00 O ATOM 619 CB LYS A 43 -2.923 -9.530 -7.204 1.00 0.00 C ATOM 620 CG LYS A 43 -3.306 -8.099 -7.586 1.00 0.00 C ATOM 621 CD LYS A 43 -4.613 -7.681 -6.907 1.00 0.00 C ATOM 622 CE LYS A 43 -4.458 -7.662 -5.386 1.00 0.00 C ATOM 623 NZ LYS A 43 -3.459 -6.659 -4.982 1.00 0.00 N ATOM 0 H LYS A 43 -2.041 -11.827 -7.009 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.644 -10.112 -9.206 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.825 -10.123 -7.052 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.382 -9.525 -6.258 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.507 -7.416 -7.297 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.414 -8.024 -8.668 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.910 -6.693 -7.258 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.409 -8.371 -7.187 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.417 -7.437 -4.920 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.155 -8.648 -5.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.718 -6.264 -4.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.523 -7.108 -4.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.429 -5.895 -5.687 1.00 0.00 H new ATOM 637 N SER A 44 -0.714 -8.612 -9.610 1.00 0.00 N ATOM 638 CA SER A 44 0.474 -7.855 -9.963 1.00 0.00 C ATOM 639 C SER A 44 0.306 -6.406 -9.501 1.00 0.00 C ATOM 640 O SER A 44 -0.736 -5.808 -9.805 1.00 0.00 O ATOM 641 CB SER A 44 0.743 -7.903 -11.468 1.00 0.00 C ATOM 642 OG SER A 44 1.015 -9.228 -11.918 1.00 0.00 O ATOM 0 H SER A 44 -1.508 -8.460 -10.232 1.00 0.00 H new ATOM 0 HA SER A 44 1.332 -8.305 -9.462 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.120 -7.508 -12.004 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.589 -7.258 -11.706 1.00 0.00 H new ATOM 0 HG SER A 44 1.180 -9.218 -12.884 1.00 0.00 H new ATOM 648 N LEU A 45 1.317 -5.879 -8.787 1.00 0.00 N ATOM 649 CA LEU A 45 1.280 -4.515 -8.290 1.00 0.00 C ATOM 650 C LEU A 45 1.814 -3.569 -9.369 1.00 0.00 C ATOM 651 O LEU A 45 2.609 -4.019 -10.207 1.00 0.00 O ATOM 652 CB LEU A 45 2.024 -4.410 -6.958 1.00 0.00 C ATOM 653 CG LEU A 45 1.280 -4.937 -5.730 1.00 0.00 C ATOM 654 CD1 LEU A 45 2.248 -5.587 -4.740 1.00 0.00 C ATOM 655 CD2 LEU A 45 0.448 -3.832 -5.077 1.00 0.00 C ATOM 0 H LEU A 45 2.167 -6.389 -8.547 1.00 0.00 H new ATOM 0 HA LEU A 45 0.254 -4.214 -8.080 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.966 -4.951 -7.047 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.273 -3.363 -6.785 1.00 0.00 H new ATOM 0 HG LEU A 45 0.586 -5.711 -6.057 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.693 -5.953 -3.876 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.758 -6.420 -5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.983 -4.851 -4.414 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.071 -4.233 -4.206 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.104 -3.019 -4.766 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.283 -3.455 -5.793 1.00 0.00 H new ATOM 667 N ASP A 46 1.373 -2.299 -9.328 1.00 0.00 N ATOM 668 CA ASP A 46 1.802 -1.303 -10.294 1.00 0.00 C ATOM 669 C ASP A 46 2.081 0.016 -9.571 1.00 0.00 C ATOM 670 O ASP A 46 1.565 0.200 -8.460 1.00 0.00 O ATOM 671 CB ASP A 46 0.716 -1.047 -11.342 1.00 0.00 C ATOM 672 CG ASP A 46 0.783 -1.948 -12.577 1.00 0.00 C ATOM 673 OD1 ASP A 46 1.806 -2.599 -12.836 1.00 0.00 O ATOM 674 OD2 ASP A 46 -0.287 -1.967 -13.298 1.00 0.00 O ATOM 0 H ASP A 46 0.718 -1.949 -8.629 1.00 0.00 H new ATOM 0 HA ASP A 46 2.699 -1.678 -10.788 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.259 -1.173 -10.871 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.782 -0.008 -11.665 1.00 0.00 H new ATOM 679 N GLU A 47 2.880 0.892 -10.205 1.00 0.00 N ATOM 680 CA GLU A 47 3.223 2.181 -9.626 1.00 0.00 C ATOM 681 C GLU A 47 2.036 3.134 -9.775 1.00 0.00 C ATOM 682 O GLU A 47 1.856 3.685 -10.870 1.00 0.00 O ATOM 683 CB GLU A 47 4.482 2.769 -10.268 1.00 0.00 C ATOM 684 CG GLU A 47 4.588 4.269 -9.990 1.00 0.00 C ATOM 685 CD GLU A 47 6.024 4.761 -10.184 1.00 0.00 C ATOM 686 OE1 GLU A 47 6.818 4.102 -10.872 1.00 0.00 O ATOM 687 OE2 GLU A 47 6.304 5.871 -9.591 1.00 0.00 O ATOM 0 H GLU A 47 3.296 0.720 -11.120 1.00 0.00 H new ATOM 0 HA GLU A 47 3.442 2.041 -8.567 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.364 2.260 -9.880 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.461 2.595 -11.344 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.920 4.814 -10.656 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.262 4.478 -8.971 1.00 0.00 H new ATOM 694 N GLY A 48 1.262 3.307 -8.688 1.00 0.00 N ATOM 695 CA GLY A 48 0.105 4.186 -8.698 1.00 0.00 C ATOM 696 C GLY A 48 -1.166 3.350 -8.536 1.00 0.00 C ATOM 697 O GLY A 48 -2.065 3.474 -9.380 1.00 0.00 O ATOM 0 H GLY A 48 1.427 2.843 -7.795 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.180 4.915 -7.891 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.068 4.747 -9.632 1.00 0.00 H new ATOM 701 N GLN A 49 -1.214 2.529 -7.471 1.00 0.00 N ATOM 702 CA GLN A 49 -2.364 1.682 -7.204 1.00 0.00 C ATOM 703 C GLN A 49 -2.921 2.009 -5.818 1.00 0.00 C ATOM 704 O GLN A 49 -2.122 2.296 -4.914 1.00 0.00 O ATOM 705 CB GLN A 49 -2.009 0.198 -7.317 1.00 0.00 C ATOM 706 CG GLN A 49 -1.571 -0.155 -8.739 1.00 0.00 C ATOM 707 CD GLN A 49 -2.549 -1.137 -9.386 1.00 0.00 C ATOM 708 OE1 GLN A 49 -3.099 -1.995 -8.532 1.00 0.00 O flip ATOM 709 NE2 GLN A 49 -2.789 -1.117 -10.583 1.00 0.00 N flip ATOM 0 H GLN A 49 -0.462 2.443 -6.787 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.128 1.883 -7.956 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.209 -0.042 -6.616 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.871 -0.408 -7.037 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.510 0.752 -9.340 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -0.572 -0.591 -8.718 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.332 -0.431 -11.183 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.447 -1.786 -10.982 1.00 0.00 H new ATOM 718 N LYS A 50 -4.259 1.960 -5.677 1.00 0.00 N ATOM 719 CA LYS A 50 -4.911 2.248 -4.412 1.00 0.00 C ATOM 720 C LYS A 50 -5.301 0.935 -3.733 1.00 0.00 C ATOM 721 O LYS A 50 -6.296 0.326 -4.151 1.00 0.00 O ATOM 722 CB LYS A 50 -6.088 3.204 -4.623 1.00 0.00 C ATOM 723 CG LYS A 50 -6.477 3.892 -3.313 1.00 0.00 C ATOM 724 CD LYS A 50 -6.349 5.412 -3.433 1.00 0.00 C ATOM 725 CE LYS A 50 -7.651 6.034 -3.941 1.00 0.00 C ATOM 726 NZ LYS A 50 -8.765 5.706 -3.036 1.00 0.00 N ATOM 0 H LYS A 50 -4.900 1.722 -6.434 1.00 0.00 H new ATOM 0 HA LYS A 50 -4.226 2.764 -3.739 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.822 3.955 -5.367 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.942 2.653 -5.016 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.502 3.629 -3.050 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.839 3.532 -2.506 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.094 5.837 -2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.534 5.659 -4.113 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.540 7.116 -4.014 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.869 5.668 -4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.467 6.473 -3.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.212 4.818 -3.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.404 5.595 -2.067 1.00 0.00 H new ATOM 740 N VAL A 51 -4.521 0.531 -2.713 1.00 0.00 N ATOM 741 CA VAL A 51 -4.782 -0.699 -1.984 1.00 0.00 C ATOM 742 C VAL A 51 -5.186 -0.360 -0.548 1.00 0.00 C ATOM 743 O VAL A 51 -5.427 0.824 -0.267 1.00 0.00 O ATOM 744 CB VAL A 51 -3.565 -1.623 -2.061 1.00 0.00 C ATOM 745 CG1 VAL A 51 -2.984 -1.648 -3.476 1.00 0.00 C ATOM 746 CG2 VAL A 51 -2.502 -1.212 -1.040 1.00 0.00 C ATOM 0 H VAL A 51 -3.706 1.048 -2.383 1.00 0.00 H new ATOM 0 HA VAL A 51 -5.613 -1.241 -2.436 1.00 0.00 H new ATOM 0 HB VAL A 51 -3.894 -2.633 -1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -2.120 -2.312 -3.503 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -3.740 -2.008 -4.174 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.677 -0.642 -3.761 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.647 -1.884 -1.114 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.179 -0.191 -1.242 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -2.921 -1.268 -0.035 1.00 0.00 H new ATOM 756 N SER A 52 -5.251 -1.387 0.318 1.00 0.00 N ATOM 757 CA SER A 52 -5.622 -1.198 1.710 1.00 0.00 C ATOM 758 C SER A 52 -4.902 -2.239 2.570 1.00 0.00 C ATOM 759 O SER A 52 -4.488 -3.272 2.024 1.00 0.00 O ATOM 760 CB SER A 52 -7.135 -1.302 1.906 1.00 0.00 C ATOM 761 OG SER A 52 -7.854 -0.853 0.760 1.00 0.00 O ATOM 0 H SER A 52 -5.049 -2.355 0.066 1.00 0.00 H new ATOM 0 HA SER A 52 -5.321 -0.196 2.016 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.403 -2.337 2.119 1.00 0.00 H new ATOM 0 HB3 SER A 52 -7.430 -0.711 2.773 1.00 0.00 H new ATOM 0 HG SER A 52 -8.817 -0.937 0.924 1.00 0.00 H new ATOM 767 N PHE A 53 -4.771 -1.952 3.878 1.00 0.00 N ATOM 768 CA PHE A 53 -4.108 -2.856 4.802 1.00 0.00 C ATOM 769 C PHE A 53 -4.483 -2.480 6.236 1.00 0.00 C ATOM 770 O PHE A 53 -5.524 -1.835 6.423 1.00 0.00 O ATOM 771 CB PHE A 53 -2.584 -2.768 4.593 1.00 0.00 C ATOM 772 CG PHE A 53 -2.065 -1.370 4.286 1.00 0.00 C ATOM 773 CD1 PHE A 53 -2.783 -0.230 4.718 1.00 0.00 C ATOM 774 CD2 PHE A 53 -0.863 -1.204 3.560 1.00 0.00 C ATOM 775 CE1 PHE A 53 -2.302 1.063 4.427 1.00 0.00 C ATOM 776 CE2 PHE A 53 -0.382 0.090 3.269 1.00 0.00 C ATOM 777 CZ PHE A 53 -1.101 1.224 3.704 1.00 0.00 C ATOM 0 H PHE A 53 -5.121 -1.096 4.308 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.427 -3.882 4.618 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.086 -3.137 5.489 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.304 -3.433 3.776 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -3.702 -0.351 5.272 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.311 -2.071 3.227 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.853 1.931 4.758 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.536 0.213 2.714 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.732 2.215 3.484 1.00 0.00 H new ATOM 787 N THR A 54 -3.640 -2.881 7.204 1.00 0.00 N ATOM 788 CA THR A 54 -3.882 -2.587 8.607 1.00 0.00 C ATOM 789 C THR A 54 -2.701 -1.792 9.166 1.00 0.00 C ATOM 790 O THR A 54 -2.425 -1.915 10.369 1.00 0.00 O ATOM 791 CB THR A 54 -4.134 -3.902 9.346 1.00 0.00 C ATOM 792 OG1 THR A 54 -4.138 -3.532 10.722 1.00 0.00 O ATOM 793 CG2 THR A 54 -2.961 -4.876 9.226 1.00 0.00 C ATOM 0 H THR A 54 -2.786 -3.410 7.028 1.00 0.00 H new ATOM 0 HA THR A 54 -4.768 -1.966 8.740 1.00 0.00 H new ATOM 0 HB THR A 54 -5.036 -4.371 8.954 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.255 -3.187 10.970 1.00 0.00 H new ATOM 0 HG21 THR A 54 -3.192 -5.793 9.768 1.00 0.00 H new ATOM 0 HG22 THR A 54 -2.788 -5.110 8.175 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.065 -4.421 9.648 1.00 0.00 H new ATOM 801 N ILE A 55 -2.038 -1.005 8.301 1.00 0.00 N ATOM 802 CA ILE A 55 -0.899 -0.200 8.706 1.00 0.00 C ATOM 803 C ILE A 55 -0.429 -0.650 10.090 1.00 0.00 C ATOM 804 O ILE A 55 -0.870 -0.058 11.086 1.00 0.00 O ATOM 805 CB ILE A 55 -1.239 1.288 8.626 1.00 0.00 C ATOM 806 CG1 ILE A 55 -1.677 1.677 7.213 1.00 0.00 C ATOM 807 CG2 ILE A 55 -0.072 2.146 9.120 1.00 0.00 C ATOM 808 CD1 ILE A 55 -2.235 3.101 7.183 1.00 0.00 C ATOM 0 H ILE A 55 -2.282 -0.917 7.315 1.00 0.00 H new ATOM 0 HA ILE A 55 -0.064 -0.349 8.021 1.00 0.00 H new ATOM 0 HB ILE A 55 -2.083 1.480 9.289 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.829 1.601 6.532 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -2.435 0.978 6.858 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.341 3.200 9.052 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.151 1.895 10.157 1.00 0.00 H new ATOM 0 HG23 ILE A 55 0.806 1.955 8.503 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -2.539 3.351 6.167 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -3.097 3.168 7.846 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -1.467 3.800 7.515 1.00 0.00 H new ATOM 820 N GLU A 56 0.443 -1.674 10.127 1.00 0.00 N ATOM 821 CA GLU A 56 0.966 -2.196 11.379 1.00 0.00 C ATOM 822 C GLU A 56 1.977 -3.305 11.082 1.00 0.00 C ATOM 823 O GLU A 56 1.677 -4.167 10.244 1.00 0.00 O ATOM 824 CB GLU A 56 -0.155 -2.706 12.286 1.00 0.00 C ATOM 825 CG GLU A 56 -0.684 -1.588 13.188 1.00 0.00 C ATOM 826 CD GLU A 56 -0.787 -2.059 14.641 1.00 0.00 C ATOM 827 OE1 GLU A 56 -1.675 -2.968 14.857 1.00 0.00 O ATOM 828 OE2 GLU A 56 -0.050 -1.565 15.506 1.00 0.00 O ATOM 0 H GLU A 56 0.794 -2.150 9.296 1.00 0.00 H new ATOM 0 HA GLU A 56 1.465 -1.388 11.913 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -0.968 -3.102 11.677 1.00 0.00 H new ATOM 0 HB3 GLU A 56 0.214 -3.528 12.899 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.023 -0.724 13.128 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -1.664 -1.265 12.836 1.00 0.00 H new ATOM 835 N SER A 57 3.137 -3.260 11.763 1.00 0.00 N ATOM 836 CA SER A 57 4.180 -4.254 11.572 1.00 0.00 C ATOM 837 C SER A 57 4.068 -5.321 12.663 1.00 0.00 C ATOM 838 O SER A 57 5.101 -5.897 13.034 1.00 0.00 O ATOM 839 CB SER A 57 5.570 -3.616 11.594 1.00 0.00 C ATOM 840 OG SER A 57 6.136 -3.615 12.902 1.00 0.00 O ATOM 0 H SER A 57 3.365 -2.540 12.449 1.00 0.00 H new ATOM 0 HA SER A 57 4.046 -4.714 10.593 1.00 0.00 H new ATOM 0 HB2 SER A 57 6.228 -4.157 10.914 1.00 0.00 H new ATOM 0 HB3 SER A 57 5.505 -2.592 11.226 1.00 0.00 H new ATOM 0 HG SER A 57 6.269 -4.539 13.201 1.00 0.00 H new ATOM 846 N GLY A 58 2.835 -5.559 13.146 1.00 0.00 N ATOM 847 CA GLY A 58 2.594 -6.548 14.184 1.00 0.00 C ATOM 848 C GLY A 58 2.605 -5.860 15.550 1.00 0.00 C ATOM 849 O GLY A 58 1.668 -6.083 16.330 1.00 0.00 O ATOM 0 H GLY A 58 1.997 -5.074 12.826 1.00 0.00 H new ATOM 0 HA2 GLY A 58 1.635 -7.039 14.019 1.00 0.00 H new ATOM 0 HA3 GLY A 58 3.359 -7.323 14.148 1.00 0.00 H new ATOM 853 N ALA A 59 3.648 -5.051 15.809 1.00 0.00 N ATOM 854 CA ALA A 59 3.776 -4.340 17.069 1.00 0.00 C ATOM 855 C ALA A 59 5.101 -3.574 17.085 1.00 0.00 C ATOM 856 O ALA A 59 5.121 -2.441 17.588 1.00 0.00 O ATOM 857 CB ALA A 59 3.847 -5.343 18.222 1.00 0.00 C ATOM 0 H ALA A 59 4.410 -4.881 15.153 1.00 0.00 H new ATOM 0 HA ALA A 59 2.922 -3.672 17.176 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.943 -4.806 19.166 1.00 0.00 H new ATOM 0 HB2 ALA A 59 2.938 -5.945 18.237 1.00 0.00 H new ATOM 0 HB3 ALA A 59 4.711 -5.994 18.085 1.00 0.00 H new ATOM 863 N LYS A 60 6.162 -4.197 16.544 1.00 0.00 N ATOM 864 CA LYS A 60 7.476 -3.578 16.495 1.00 0.00 C ATOM 865 C LYS A 60 7.334 -2.120 16.057 1.00 0.00 C ATOM 866 O LYS A 60 7.976 -1.255 16.670 1.00 0.00 O ATOM 867 CB LYS A 60 8.422 -4.396 15.613 1.00 0.00 C ATOM 868 CG LYS A 60 9.870 -4.268 16.093 1.00 0.00 C ATOM 869 CD LYS A 60 10.436 -5.629 16.499 1.00 0.00 C ATOM 870 CE LYS A 60 9.915 -6.053 17.873 1.00 0.00 C ATOM 871 NZ LYS A 60 10.914 -5.764 18.915 1.00 0.00 N ATOM 0 H LYS A 60 6.124 -5.131 16.136 1.00 0.00 H new ATOM 0 HA LYS A 60 7.929 -3.570 17.486 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.122 -5.444 15.627 1.00 0.00 H new ATOM 0 HB3 LYS A 60 8.346 -4.056 14.580 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.483 -3.837 15.301 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.917 -3.584 16.940 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.161 -6.377 15.755 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.525 -5.583 16.518 1.00 0.00 H new ATOM 0 HE2 LYS A 60 8.987 -5.526 18.095 1.00 0.00 H new ATOM 0 HE3 LYS A 60 9.684 -7.118 17.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.544 -6.058 19.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.790 -6.286 18.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.114 -4.744 18.930 1.00 0.00 H new ATOM 885 N GLY A 61 6.507 -1.879 15.024 1.00 0.00 N ATOM 886 CA GLY A 61 6.285 -0.538 14.511 1.00 0.00 C ATOM 887 C GLY A 61 5.288 -0.600 13.352 1.00 0.00 C ATOM 888 O GLY A 61 4.616 -1.630 13.206 1.00 0.00 O ATOM 0 H GLY A 61 5.985 -2.606 14.535 1.00 0.00 H new ATOM 0 HA2 GLY A 61 5.902 0.108 15.301 1.00 0.00 H new ATOM 0 HA3 GLY A 61 7.226 -0.105 14.173 1.00 0.00 H new ATOM 892 N PRO A 62 5.214 0.488 12.563 1.00 0.00 N ATOM 893 CA PRO A 62 4.321 0.593 11.423 1.00 0.00 C ATOM 894 C PRO A 62 4.840 -0.234 10.243 1.00 0.00 C ATOM 895 O PRO A 62 6.052 -0.486 10.188 1.00 0.00 O ATOM 896 CB PRO A 62 4.244 2.079 11.116 1.00 0.00 C ATOM 897 CG PRO A 62 5.451 2.707 11.796 1.00 0.00 C ATOM 898 CD PRO A 62 6.023 1.686 12.766 1.00 0.00 C ATOM 0 HA PRO A 62 3.329 0.191 11.629 1.00 0.00 H new ATOM 0 HB2 PRO A 62 4.264 2.258 10.041 1.00 0.00 H new ATOM 0 HB3 PRO A 62 3.316 2.508 11.493 1.00 0.00 H new ATOM 0 HG2 PRO A 62 6.200 2.993 11.057 1.00 0.00 H new ATOM 0 HG3 PRO A 62 5.162 3.615 12.324 1.00 0.00 H new ATOM 0 HD2 PRO A 62 7.076 1.492 12.561 1.00 0.00 H new ATOM 0 HD3 PRO A 62 5.958 2.038 13.796 1.00 0.00 H new ATOM 906 N ALA A 63 3.926 -0.633 9.339 1.00 0.00 N ATOM 907 CA ALA A 63 4.290 -1.422 8.176 1.00 0.00 C ATOM 908 C ALA A 63 3.022 -1.817 7.416 1.00 0.00 C ATOM 909 O ALA A 63 1.989 -1.159 7.611 1.00 0.00 O ATOM 910 CB ALA A 63 4.945 -2.732 8.624 1.00 0.00 C ATOM 0 H ALA A 63 2.932 -0.415 9.403 1.00 0.00 H new ATOM 0 HA ALA A 63 4.966 -0.831 7.557 1.00 0.00 H new ATOM 0 HB1 ALA A 63 5.217 -3.321 7.748 1.00 0.00 H new ATOM 0 HB2 ALA A 63 5.841 -2.511 9.205 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.245 -3.297 9.239 1.00 0.00 H new ATOM 916 N ALA A 64 3.122 -2.865 6.578 1.00 0.00 N ATOM 917 CA ALA A 64 1.991 -3.339 5.800 1.00 0.00 C ATOM 918 C ALA A 64 1.024 -4.090 6.717 1.00 0.00 C ATOM 919 O ALA A 64 0.901 -3.702 7.889 1.00 0.00 O ATOM 920 CB ALA A 64 2.472 -4.355 4.760 1.00 0.00 C ATOM 0 H ALA A 64 3.982 -3.393 6.431 1.00 0.00 H new ATOM 0 HA ALA A 64 1.513 -2.481 5.327 1.00 0.00 H new ATOM 0 HB1 ALA A 64 1.622 -4.709 4.177 1.00 0.00 H new ATOM 0 HB2 ALA A 64 3.195 -3.881 4.096 1.00 0.00 H new ATOM 0 HB3 ALA A 64 2.942 -5.198 5.266 1.00 0.00 H new ATOM 926 N GLY A 65 0.367 -5.132 6.177 1.00 0.00 N ATOM 927 CA GLY A 65 -0.579 -5.927 6.942 1.00 0.00 C ATOM 928 C GLY A 65 -1.852 -6.130 6.118 1.00 0.00 C ATOM 929 O GLY A 65 -2.698 -5.223 6.107 1.00 0.00 O ATOM 0 H GLY A 65 0.482 -5.435 5.210 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -0.139 -6.891 7.196 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -0.816 -5.427 7.881 1.00 0.00 H new ATOM 933 N ASN A 66 -1.962 -7.294 5.454 1.00 0.00 N ATOM 934 CA ASN A 66 -3.120 -7.610 4.637 1.00 0.00 C ATOM 935 C ASN A 66 -3.252 -6.569 3.524 1.00 0.00 C ATOM 936 O ASN A 66 -4.269 -5.859 3.499 1.00 0.00 O ATOM 937 CB ASN A 66 -4.405 -7.580 5.468 1.00 0.00 C ATOM 938 CG ASN A 66 -4.571 -8.875 6.266 1.00 0.00 C ATOM 939 OD1 ASN A 66 -4.245 -9.960 5.813 1.00 0.00 O ATOM 940 ND2 ASN A 66 -5.096 -8.700 7.476 1.00 0.00 N ATOM 0 H ASN A 66 -1.253 -8.027 5.475 1.00 0.00 H new ATOM 0 HA ASN A 66 -2.980 -8.610 4.225 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -4.382 -6.729 6.149 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -5.264 -7.440 4.812 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -5.248 -9.503 8.087 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -5.346 -7.763 7.793 1.00 0.00 H new ATOM 947 N VAL A 67 -2.239 -6.498 2.643 1.00 0.00 N ATOM 948 CA VAL A 67 -2.243 -5.552 1.540 1.00 0.00 C ATOM 949 C VAL A 67 -3.103 -6.106 0.401 1.00 0.00 C ATOM 950 O VAL A 67 -2.615 -6.969 -0.341 1.00 0.00 O ATOM 951 CB VAL A 67 -0.807 -5.244 1.109 1.00 0.00 C ATOM 952 CG1 VAL A 67 -0.641 -3.760 0.777 1.00 0.00 C ATOM 953 CG2 VAL A 67 0.192 -5.682 2.181 1.00 0.00 C ATOM 0 H VAL A 67 -1.410 -7.091 2.683 1.00 0.00 H new ATOM 0 HA VAL A 67 -2.685 -4.605 1.851 1.00 0.00 H new ATOM 0 HB VAL A 67 -0.598 -5.814 0.204 1.00 0.00 H new ATOM 0 HG11 VAL A 67 0.388 -3.568 0.474 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -1.315 -3.492 -0.036 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -0.878 -3.162 1.657 1.00 0.00 H new ATOM 0 HG21 VAL A 67 1.205 -5.452 1.850 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -0.015 -5.151 3.110 1.00 0.00 H new ATOM 0 HG23 VAL A 67 0.100 -6.755 2.348 1.00 0.00 H new ATOM 963 N THR A 68 -4.347 -5.605 0.287 1.00 0.00 N ATOM 964 CA THR A 68 -5.263 -6.047 -0.751 1.00 0.00 C ATOM 965 C THR A 68 -5.595 -4.868 -1.667 1.00 0.00 C ATOM 966 O THR A 68 -5.782 -3.756 -1.152 1.00 0.00 O ATOM 967 CB THR A 68 -6.494 -6.664 -0.085 1.00 0.00 C ATOM 968 OG1 THR A 68 -7.476 -6.679 -1.117 1.00 0.00 O ATOM 969 CG2 THR A 68 -7.097 -5.756 0.989 1.00 0.00 C ATOM 0 H THR A 68 -4.730 -4.893 0.908 1.00 0.00 H new ATOM 0 HA THR A 68 -4.815 -6.815 -1.381 1.00 0.00 H new ATOM 0 HB THR A 68 -6.223 -7.622 0.360 1.00 0.00 H new ATOM 0 HG1 THR A 68 -7.524 -7.576 -1.510 1.00 0.00 H new ATOM 0 HG21 THR A 68 -7.968 -6.242 1.429 1.00 0.00 H new ATOM 0 HG22 THR A 68 -6.355 -5.568 1.765 1.00 0.00 H new ATOM 0 HG23 THR A 68 -7.398 -4.810 0.539 1.00 0.00 H new ATOM 977 N SER A 69 -5.659 -5.129 -2.984 1.00 0.00 N ATOM 978 CA SER A 69 -5.965 -4.096 -3.960 1.00 0.00 C ATOM 979 C SER A 69 -7.149 -3.264 -3.461 1.00 0.00 C ATOM 980 O SER A 69 -7.880 -3.746 -2.583 1.00 0.00 O ATOM 981 CB SER A 69 -6.279 -4.696 -5.332 1.00 0.00 C ATOM 982 OG SER A 69 -7.197 -5.784 -5.241 1.00 0.00 O ATOM 0 H SER A 69 -5.501 -6.052 -3.387 1.00 0.00 H new ATOM 0 HA SER A 69 -5.089 -3.458 -4.075 1.00 0.00 H new ATOM 0 HB2 SER A 69 -6.695 -3.924 -5.979 1.00 0.00 H new ATOM 0 HB3 SER A 69 -5.355 -5.039 -5.798 1.00 0.00 H new ATOM 0 HG SER A 69 -7.647 -5.760 -4.371 1.00 0.00 H new ATOM 988 N LEU A 70 -7.312 -2.052 -4.022 1.00 0.00 N ATOM 989 CA LEU A 70 -8.396 -1.165 -3.636 1.00 0.00 C ATOM 990 C LEU A 70 -8.134 -0.629 -2.228 1.00 0.00 C ATOM 991 O LEU A 70 -8.271 0.568 -1.981 1.00 0.00 O ATOM 992 CB LEU A 70 -9.745 -1.872 -3.785 1.00 0.00 C ATOM 993 CG LEU A 70 -10.470 -2.215 -2.482 1.00 0.00 C ATOM 994 CD1 LEU A 70 -11.179 -0.986 -1.909 1.00 0.00 C ATOM 995 CD2 LEU A 70 -11.430 -3.389 -2.680 1.00 0.00 C ATOM 0 H LEU A 70 -6.699 -1.675 -4.745 1.00 0.00 H new ATOM 0 HA LEU A 70 -8.439 -0.303 -4.302 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -10.399 -1.241 -4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -9.590 -2.794 -4.345 1.00 0.00 H new ATOM 0 HG LEU A 70 -9.725 -2.528 -1.750 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -11.686 -1.257 -0.983 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -10.446 -0.205 -1.706 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -11.910 -0.619 -2.629 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -11.932 -3.612 -1.738 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -12.173 -3.129 -3.434 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -10.871 -4.265 -3.009 1.00 0.00 H new TER 1007 LEU A 70