USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 235 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 34 TYR OH : rot 180:sc= 0.0157 USER MOD Set 1.2: A 36 GLN : amide:sc= -0.187 X(o=-0.17,f=-0.13) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 28 GLN : amide:sc= -0.432 X(o=-0.43,f=-0.4) USER MOD Set 3.1: A 4 GLN : amide:sc= -0.2 K(o=-0.0021,f=-1.7) USER MOD Set 3.2: A 15 TYR OH : rot -31:sc= 0.198 USER MOD Single : A 3 THR OG1 : rot 32:sc= 0.385 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.349 USER MOD Single : A 6 HIS : no HD1:sc= -1.72 K(o=-1.7,f=-1.1) USER MOD Single : A 9 GLN : amide:sc= -2.94! X(o=-2.9!,f=-3) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0182 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -2:sc= 1.01 USER MOD Single : A 29 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.481 X(o=-0.48,f=-0.48) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -86:sc= 0.487 USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 -7.410 9.049 -1.555 1.00 0.00 N ATOM 15 CA CYS A 2 -6.360 9.622 -0.715 1.00 0.00 C ATOM 16 C CYS A 2 -4.945 9.413 -1.292 1.00 0.00 C ATOM 17 O CYS A 2 -4.754 8.710 -2.285 1.00 0.00 O ATOM 18 CB CYS A 2 -6.503 9.083 0.730 1.00 0.00 C ATOM 19 SG CYS A 2 -5.675 7.527 1.219 1.00 0.00 S ATOM 0 HA CYS A 2 -6.492 10.704 -0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.147 9.863 1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.568 8.957 0.924 1.00 0.00 H new ATOM 24 N THR A 3 -3.941 10.005 -0.629 1.00 0.00 N ATOM 25 CA THR A 3 -2.548 9.576 -0.662 1.00 0.00 C ATOM 26 C THR A 3 -2.346 8.755 0.616 1.00 0.00 C ATOM 27 O THR A 3 -2.555 9.289 1.708 1.00 0.00 O ATOM 28 CB THR A 3 -1.609 10.797 -0.714 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.888 11.715 0.327 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.699 11.519 -2.066 1.00 0.00 C ATOM 0 H THR A 3 -4.088 10.823 -0.037 1.00 0.00 H new ATOM 0 HA THR A 3 -2.317 8.983 -1.547 1.00 0.00 H new ATOM 0 HB THR A 3 -0.597 10.415 -0.583 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.214 11.229 1.113 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.024 12.375 -2.067 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.417 10.833 -2.864 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.721 11.863 -2.228 1.00 0.00 H new ATOM 38 N GLN A 4 -2.000 7.460 0.503 1.00 0.00 N ATOM 39 CA GLN A 4 -2.022 6.560 1.653 1.00 0.00 C ATOM 40 C GLN A 4 -0.759 6.815 2.491 1.00 0.00 C ATOM 41 O GLN A 4 0.304 7.076 1.924 1.00 0.00 O ATOM 42 CB GLN A 4 -2.203 5.065 1.257 1.00 0.00 C ATOM 43 CG GLN A 4 -3.404 4.499 2.056 1.00 0.00 C ATOM 44 CD GLN A 4 -3.598 2.984 2.256 1.00 0.00 C ATOM 45 OE1 GLN A 4 -3.800 2.561 3.392 1.00 0.00 O ATOM 46 NE2 GLN A 4 -3.638 2.139 1.222 1.00 0.00 N ATOM 0 H GLN A 4 -1.705 7.023 -0.370 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.902 6.777 2.259 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.381 4.974 0.186 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.298 4.500 1.479 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.362 4.946 3.049 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.308 4.873 1.576 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.471 2.482 0.276 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.835 1.151 1.378 1.00 0.00 H new ATOM 55 N THR A 5 -0.853 6.762 3.831 1.00 0.00 N ATOM 56 CA THR A 5 0.289 7.026 4.703 1.00 0.00 C ATOM 57 C THR A 5 1.346 5.930 4.579 1.00 0.00 C ATOM 58 O THR A 5 1.196 4.940 3.860 1.00 0.00 O ATOM 59 CB THR A 5 -0.166 7.243 6.166 1.00 0.00 C ATOM 60 OG1 THR A 5 0.894 7.548 7.054 1.00 0.00 O ATOM 61 CG2 THR A 5 -0.993 6.083 6.745 1.00 0.00 C ATOM 0 H THR A 5 -1.715 6.537 4.329 1.00 0.00 H new ATOM 0 HA THR A 5 0.759 7.954 4.376 1.00 0.00 H new ATOM 0 HB THR A 5 -0.815 8.116 6.091 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.537 7.674 7.958 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.272 6.313 7.773 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.893 5.944 6.147 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.400 5.169 6.726 1.00 0.00 H new ATOM 69 N HIS A 6 2.418 6.135 5.342 1.00 0.00 N ATOM 70 CA HIS A 6 3.432 5.120 5.591 1.00 0.00 C ATOM 71 C HIS A 6 2.756 3.953 6.312 1.00 0.00 C ATOM 72 O HIS A 6 2.054 4.163 7.301 1.00 0.00 O ATOM 73 CB HIS A 6 4.618 5.711 6.370 1.00 0.00 C ATOM 74 CG HIS A 6 5.737 4.741 6.706 1.00 0.00 C ATOM 75 ND1 HIS A 6 6.741 5.059 7.610 1.00 0.00 N ATOM 76 CD2 HIS A 6 6.060 3.480 6.254 1.00 0.00 C ATOM 77 CE1 HIS A 6 7.584 4.012 7.663 1.00 0.00 C ATOM 78 NE2 HIS A 6 7.220 3.012 6.861 1.00 0.00 N ATOM 0 H HIS A 6 2.606 7.022 5.809 1.00 0.00 H new ATOM 0 HA HIS A 6 3.856 4.752 4.657 1.00 0.00 H new ATOM 0 HB2 HIS A 6 5.037 6.532 5.789 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.241 6.138 7.300 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.487 2.928 5.524 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.463 3.985 8.290 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.684 2.114 6.724 1.00 0.00 H new ATOM 86 N TRP A 7 2.900 2.755 5.731 1.00 0.00 N ATOM 87 CA TRP A 7 2.086 1.573 6.028 1.00 0.00 C ATOM 88 C TRP A 7 0.627 1.844 5.605 1.00 0.00 C ATOM 89 O TRP A 7 -0.127 2.471 6.349 1.00 0.00 O ATOM 90 CB TRP A 7 2.203 1.105 7.497 1.00 0.00 C ATOM 91 CG TRP A 7 3.560 0.690 8.005 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.112 -0.545 7.934 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.500 1.481 8.784 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.318 -0.572 8.609 1.00 0.00 N ATOM 95 CE2 TRP A 7 5.611 0.661 9.151 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.504 2.813 9.243 1.00 0.00 C ATOM 97 CZ2 TRP A 7 6.680 1.153 9.927 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.542 3.309 10.061 1.00 0.00 C ATOM 99 CH2 TRP A 7 6.635 2.482 10.396 1.00 0.00 C ATOM 0 H TRP A 7 3.609 2.578 5.019 1.00 0.00 H new ATOM 0 HA TRP A 7 2.473 0.737 5.446 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.841 1.912 8.134 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.524 0.263 7.634 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.672 -1.389 7.423 1.00 0.00 H new ATOM 0 HE1 TRP A 7 5.913 -1.396 8.695 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.694 3.470 8.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.523 0.520 10.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.499 4.323 10.431 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.436 2.866 11.011 1.00 0.00 H new ATOM 110 N GLY A 8 0.238 1.397 4.402 1.00 0.00 N ATOM 111 CA GLY A 8 -1.047 1.663 3.765 1.00 0.00 C ATOM 112 C GLY A 8 -1.178 0.681 2.605 1.00 0.00 C ATOM 113 O GLY A 8 -0.396 0.737 1.657 1.00 0.00 O ATOM 0 H GLY A 8 0.844 0.813 3.825 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.864 1.533 4.475 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.095 2.692 3.408 1.00 0.00 H new ATOM 117 N GLN A 9 -2.143 -0.242 2.707 1.00 0.00 N ATOM 118 CA GLN A 9 -2.297 -1.371 1.801 1.00 0.00 C ATOM 119 C GLN A 9 -2.745 -0.859 0.431 1.00 0.00 C ATOM 120 O GLN A 9 -3.908 -0.523 0.225 1.00 0.00 O ATOM 121 CB GLN A 9 -3.269 -2.382 2.419 1.00 0.00 C ATOM 122 CG GLN A 9 -3.074 -3.795 1.860 1.00 0.00 C ATOM 123 CD GLN A 9 -3.722 -3.979 0.507 1.00 0.00 C ATOM 124 OE1 GLN A 9 -4.867 -4.411 0.414 1.00 0.00 O ATOM 125 NE2 GLN A 9 -2.973 -3.658 -0.539 1.00 0.00 N ATOM 0 H GLN A 9 -2.851 -0.218 3.441 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.350 -1.890 1.651 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.132 -2.400 3.500 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.293 -2.058 2.233 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.008 -4.006 1.780 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.491 -4.519 2.560 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.027 -3.303 -0.399 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.343 -3.766 -1.483 1.00 0.00 H new ATOM 134 N CYS A 10 -1.776 -0.780 -0.483 1.00 0.00 N ATOM 135 CA CYS A 10 -1.842 -0.065 -1.751 1.00 0.00 C ATOM 136 C CYS A 10 -2.278 -0.978 -2.904 1.00 0.00 C ATOM 137 O CYS A 10 -3.106 -0.571 -3.718 1.00 0.00 O ATOM 138 CB CYS A 10 -0.479 0.597 -2.026 1.00 0.00 C ATOM 139 SG CYS A 10 0.977 -0.497 -2.051 1.00 0.00 S ATOM 0 H CYS A 10 -0.876 -1.240 -0.347 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.605 0.710 -1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.537 1.107 -2.988 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.315 1.363 -1.268 1.00 0.00 H new ATOM 144 N GLY A 11 -1.722 -2.199 -2.980 1.00 0.00 N ATOM 145 CA GLY A 11 -2.027 -3.163 -4.043 1.00 0.00 C ATOM 146 C GLY A 11 -3.291 -3.947 -3.675 1.00 0.00 C ATOM 147 O GLY A 11 -4.383 -3.379 -3.667 1.00 0.00 O ATOM 0 H GLY A 11 -1.045 -2.544 -2.300 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.172 -2.643 -4.990 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.189 -3.847 -4.180 1.00 0.00 H new ATOM 151 N GLY A 12 -3.127 -5.227 -3.307 1.00 0.00 N ATOM 152 CA GLY A 12 -4.140 -6.054 -2.666 1.00 0.00 C ATOM 153 C GLY A 12 -5.241 -6.521 -3.621 1.00 0.00 C ATOM 154 O GLY A 12 -5.891 -5.698 -4.266 1.00 0.00 O ATOM 0 H GLY A 12 -2.250 -5.725 -3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.659 -6.927 -2.224 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.593 -5.492 -1.849 1.00 0.00 H new ATOM 158 N ILE A 13 -5.489 -7.841 -3.666 1.00 0.00 N ATOM 159 CA ILE A 13 -6.582 -8.456 -4.414 1.00 0.00 C ATOM 160 C ILE A 13 -7.851 -8.398 -3.537 1.00 0.00 C ATOM 161 O ILE A 13 -8.388 -9.426 -3.127 1.00 0.00 O ATOM 162 CB ILE A 13 -6.189 -9.882 -4.883 1.00 0.00 C ATOM 163 CG1 ILE A 13 -4.832 -9.873 -5.625 1.00 0.00 C ATOM 164 CG2 ILE A 13 -7.269 -10.474 -5.813 1.00 0.00 C ATOM 165 CD1 ILE A 13 -4.291 -11.278 -5.925 1.00 0.00 C ATOM 0 H ILE A 13 -4.916 -8.522 -3.168 1.00 0.00 H new ATOM 0 HA ILE A 13 -6.794 -7.912 -5.334 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.102 -10.501 -3.990 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.942 -9.327 -6.562 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.102 -9.331 -5.024 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.970 -11.474 -6.128 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -8.218 -10.530 -5.279 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -7.383 -9.837 -6.690 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.337 -11.197 -6.446 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.149 -11.820 -4.990 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.002 -11.816 -6.552 1.00 0.00 H new ATOM 177 N GLY A 14 -8.296 -7.175 -3.208 1.00 0.00 N ATOM 178 CA GLY A 14 -9.382 -6.960 -2.216 1.00 0.00 C ATOM 179 C GLY A 14 -9.616 -5.455 -2.051 1.00 0.00 C ATOM 180 O GLY A 14 -10.686 -4.952 -2.395 1.00 0.00 O ATOM 0 H GLY A 14 -7.925 -6.314 -3.610 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.298 -7.449 -2.548 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.111 -7.406 -1.259 1.00 0.00 H new ATOM 184 N TYR A 15 -8.600 -4.743 -1.533 1.00 0.00 N ATOM 185 CA TYR A 15 -8.582 -3.293 -1.359 1.00 0.00 C ATOM 186 C TYR A 15 -8.573 -2.618 -2.736 1.00 0.00 C ATOM 187 O TYR A 15 -7.729 -2.935 -3.576 1.00 0.00 O ATOM 188 CB TYR A 15 -7.339 -2.912 -0.534 1.00 0.00 C ATOM 189 CG TYR A 15 -7.146 -1.436 -0.198 1.00 0.00 C ATOM 190 CD1 TYR A 15 -6.674 -0.539 -1.185 1.00 0.00 C ATOM 191 CD2 TYR A 15 -7.254 -0.992 1.143 1.00 0.00 C ATOM 192 CE1 TYR A 15 -6.411 0.807 -0.856 1.00 0.00 C ATOM 193 CE2 TYR A 15 -6.966 0.350 1.476 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.623 1.268 0.460 1.00 0.00 C ATOM 195 OH TYR A 15 -6.488 2.597 0.745 1.00 0.00 O ATOM 0 H TYR A 15 -7.738 -5.186 -1.214 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.470 -2.955 -0.825 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.372 -3.469 0.402 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.457 -3.252 -1.077 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -6.514 -0.887 -2.195 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.558 -1.683 1.915 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -6.047 1.486 -1.613 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -7.008 0.673 2.506 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.812 2.991 0.155 1.00 0.00 H new ATOM 205 N SER A 16 -9.514 -1.690 -2.953 1.00 0.00 N ATOM 206 CA SER A 16 -9.658 -0.910 -4.172 1.00 0.00 C ATOM 207 C SER A 16 -9.909 0.550 -3.780 1.00 0.00 C ATOM 208 O SER A 16 -11.046 1.022 -3.802 1.00 0.00 O ATOM 209 CB SER A 16 -10.783 -1.499 -5.041 1.00 0.00 C ATOM 210 OG SER A 16 -10.461 -2.809 -5.461 1.00 0.00 O ATOM 0 H SER A 16 -10.219 -1.459 -2.253 1.00 0.00 H new ATOM 0 HA SER A 16 -8.751 -0.948 -4.775 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.715 -1.512 -4.476 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.947 -0.863 -5.911 1.00 0.00 H new ATOM 0 HG SER A 16 -11.190 -3.165 -6.011 1.00 0.00 H new ATOM 216 N GLY A 17 -8.829 1.256 -3.413 1.00 0.00 N ATOM 217 CA GLY A 17 -8.853 2.653 -3.007 1.00 0.00 C ATOM 218 C GLY A 17 -7.496 3.308 -3.270 1.00 0.00 C ATOM 219 O GLY A 17 -6.912 3.126 -4.340 1.00 0.00 O ATOM 0 H GLY A 17 -7.893 0.852 -3.393 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.632 3.184 -3.554 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.100 2.726 -1.948 1.00 0.00 H new ATOM 223 N CYS A 18 -7.005 4.084 -2.294 1.00 0.00 N ATOM 224 CA CYS A 18 -5.786 4.863 -2.383 1.00 0.00 C ATOM 225 C CYS A 18 -4.509 4.022 -2.290 1.00 0.00 C ATOM 226 O CYS A 18 -4.251 3.388 -1.271 1.00 0.00 O ATOM 227 CB CYS A 18 -5.826 6.038 -1.396 1.00 0.00 C ATOM 228 SG CYS A 18 -6.576 5.957 0.252 1.00 0.00 S ATOM 0 H CYS A 18 -7.471 4.182 -1.392 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.742 5.284 -3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.790 6.342 -1.244 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.325 6.855 -1.917 1.00 0.00 H new ATOM 233 N LYS A 19 -3.714 4.055 -3.372 1.00 0.00 N ATOM 234 CA LYS A 19 -2.444 3.357 -3.556 1.00 0.00 C ATOM 235 C LYS A 19 -1.215 4.282 -3.500 1.00 0.00 C ATOM 236 O LYS A 19 -0.098 3.781 -3.370 1.00 0.00 O ATOM 237 CB LYS A 19 -2.473 2.523 -4.857 1.00 0.00 C ATOM 238 CG LYS A 19 -2.444 3.296 -6.185 1.00 0.00 C ATOM 239 CD LYS A 19 -3.821 3.888 -6.535 1.00 0.00 C ATOM 240 CE LYS A 19 -3.843 5.425 -6.524 1.00 0.00 C ATOM 241 NZ LYS A 19 -5.210 5.934 -6.709 1.00 0.00 N ATOM 0 H LYS A 19 -3.964 4.608 -4.192 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.332 2.683 -2.707 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.621 1.844 -4.842 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.372 1.907 -4.844 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.709 4.099 -6.122 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.121 2.630 -6.985 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.121 3.534 -7.522 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.560 3.516 -5.825 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.439 5.791 -5.580 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.199 5.807 -7.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.198 6.974 -6.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.584 5.602 -7.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.817 5.587 -5.939 1.00 0.00 H new ATOM 255 N THR A 20 -1.397 5.610 -3.618 1.00 0.00 N ATOM 256 CA THR A 20 -0.318 6.591 -3.717 1.00 0.00 C ATOM 257 C THR A 20 0.323 6.811 -2.337 1.00 0.00 C ATOM 258 O THR A 20 -0.091 7.688 -1.583 1.00 0.00 O ATOM 259 CB THR A 20 -0.849 7.898 -4.348 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.424 7.624 -5.612 1.00 0.00 O ATOM 261 CG2 THR A 20 0.265 8.939 -4.542 1.00 0.00 C ATOM 0 H THR A 20 -2.324 6.034 -3.647 1.00 0.00 H new ATOM 0 HA THR A 20 0.467 6.216 -4.374 1.00 0.00 H new ATOM 0 HB THR A 20 -1.592 8.304 -3.662 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.760 8.456 -6.006 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.154 9.841 -4.988 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.707 9.183 -3.576 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.033 8.532 -5.200 1.00 0.00 H new ATOM 269 N CYS A 21 1.356 6.016 -2.028 1.00 0.00 N ATOM 270 CA CYS A 21 2.161 6.079 -0.809 1.00 0.00 C ATOM 271 C CYS A 21 2.804 7.466 -0.653 1.00 0.00 C ATOM 272 O CYS A 21 3.224 8.062 -1.647 1.00 0.00 O ATOM 273 CB CYS A 21 3.212 4.969 -0.896 1.00 0.00 C ATOM 274 SG CYS A 21 2.506 3.316 -1.137 1.00 0.00 S ATOM 0 H CYS A 21 1.666 5.275 -2.656 1.00 0.00 H new ATOM 0 HA CYS A 21 1.540 5.928 0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.892 5.188 -1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.807 4.971 0.017 1.00 0.00 H new ATOM 279 N THR A 22 2.861 7.993 0.582 1.00 0.00 N ATOM 280 CA THR A 22 3.319 9.359 0.845 1.00 0.00 C ATOM 281 C THR A 22 4.841 9.482 0.653 1.00 0.00 C ATOM 282 O THR A 22 5.532 8.499 0.386 1.00 0.00 O ATOM 283 CB THR A 22 2.827 9.818 2.235 1.00 0.00 C ATOM 284 OG1 THR A 22 3.025 11.210 2.399 1.00 0.00 O ATOM 285 CG2 THR A 22 3.507 9.075 3.391 1.00 0.00 C ATOM 0 H THR A 22 2.590 7.481 1.422 1.00 0.00 H new ATOM 0 HA THR A 22 2.881 10.040 0.115 1.00 0.00 H new ATOM 0 HB THR A 22 1.764 9.580 2.271 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.706 11.484 3.284 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.117 9.444 4.340 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.305 8.007 3.306 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.583 9.245 3.350 1.00 0.00 H new ATOM 293 N SER A 23 5.361 10.709 0.769 1.00 0.00 N ATOM 294 CA SER A 23 6.778 11.021 0.584 1.00 0.00 C ATOM 295 C SER A 23 7.656 10.194 1.538 1.00 0.00 C ATOM 296 O SER A 23 7.401 10.160 2.742 1.00 0.00 O ATOM 297 CB SER A 23 7.005 12.530 0.761 1.00 0.00 C ATOM 298 OG SER A 23 8.349 12.868 0.488 1.00 0.00 O ATOM 0 H SER A 23 4.796 11.527 0.998 1.00 0.00 H new ATOM 0 HA SER A 23 7.072 10.749 -0.430 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.343 13.083 0.095 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.750 12.824 1.779 1.00 0.00 H new ATOM 0 HG SER A 23 8.474 13.833 0.604 1.00 0.00 H new ATOM 304 N GLY A 24 8.663 9.506 0.977 1.00 0.00 N ATOM 305 CA GLY A 24 9.505 8.536 1.671 1.00 0.00 C ATOM 306 C GLY A 24 9.110 7.089 1.343 1.00 0.00 C ATOM 307 O GLY A 24 9.986 6.229 1.252 1.00 0.00 O ATOM 0 H GLY A 24 8.917 9.618 -0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.547 8.698 1.395 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.431 8.697 2.747 1.00 0.00 H new ATOM 311 N THR A 25 7.804 6.818 1.185 1.00 0.00 N ATOM 312 CA THR A 25 7.237 5.482 0.981 1.00 0.00 C ATOM 313 C THR A 25 6.826 5.262 -0.479 1.00 0.00 C ATOM 314 O THR A 25 6.336 6.175 -1.143 1.00 0.00 O ATOM 315 CB THR A 25 6.071 5.228 1.947 1.00 0.00 C ATOM 316 OG1 THR A 25 5.050 6.200 1.839 1.00 0.00 O ATOM 317 CG2 THR A 25 6.605 5.209 3.383 1.00 0.00 C ATOM 0 H THR A 25 7.093 7.550 1.197 1.00 0.00 H new ATOM 0 HA THR A 25 8.014 4.751 1.204 1.00 0.00 H new ATOM 0 HB THR A 25 5.630 4.267 1.682 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.307 6.872 1.174 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.782 5.029 4.075 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.345 4.416 3.485 1.00 0.00 H new ATOM 0 HG23 THR A 25 7.068 6.169 3.612 1.00 0.00 H new ATOM 325 N THR A 26 7.023 4.025 -0.955 1.00 0.00 N ATOM 326 CA THR A 26 6.617 3.523 -2.265 1.00 0.00 C ATOM 327 C THR A 26 5.769 2.258 -2.073 1.00 0.00 C ATOM 328 O THR A 26 5.920 1.550 -1.076 1.00 0.00 O ATOM 329 CB THR A 26 7.854 3.242 -3.142 1.00 0.00 C ATOM 330 OG1 THR A 26 8.660 2.225 -2.574 1.00 0.00 O ATOM 331 CG2 THR A 26 8.700 4.503 -3.371 1.00 0.00 C ATOM 0 H THR A 26 7.497 3.312 -0.401 1.00 0.00 H new ATOM 0 HA THR A 26 6.018 4.275 -2.779 1.00 0.00 H new ATOM 0 HB THR A 26 7.480 2.906 -4.109 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.437 2.064 -3.149 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.560 4.256 -3.994 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.096 5.261 -3.870 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.045 4.889 -2.412 1.00 0.00 H new ATOM 339 N CYS A 27 4.880 1.965 -3.033 1.00 0.00 N ATOM 340 CA CYS A 27 3.995 0.808 -2.970 1.00 0.00 C ATOM 341 C CYS A 27 4.819 -0.469 -3.180 1.00 0.00 C ATOM 342 O CYS A 27 5.278 -0.740 -4.289 1.00 0.00 O ATOM 343 CB CYS A 27 2.832 0.961 -3.965 1.00 0.00 C ATOM 344 SG CYS A 27 1.658 -0.426 -3.975 1.00 0.00 S ATOM 0 H CYS A 27 4.759 2.529 -3.874 1.00 0.00 H new ATOM 0 HA CYS A 27 3.533 0.736 -1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.290 1.877 -3.732 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.242 1.080 -4.968 1.00 0.00 H new ATOM 349 N GLN A 28 5.016 -1.224 -2.089 1.00 0.00 N ATOM 350 CA GLN A 28 5.823 -2.438 -2.010 1.00 0.00 C ATOM 351 C GLN A 28 4.937 -3.688 -1.940 1.00 0.00 C ATOM 352 O GLN A 28 3.708 -3.609 -1.966 1.00 0.00 O ATOM 353 CB GLN A 28 6.793 -2.358 -0.803 1.00 0.00 C ATOM 354 CG GLN A 28 8.089 -1.564 -1.037 1.00 0.00 C ATOM 355 CD GLN A 28 8.759 -1.833 -2.388 1.00 0.00 C ATOM 356 OE1 GLN A 28 9.451 -2.836 -2.554 1.00 0.00 O ATOM 357 NE2 GLN A 28 8.554 -0.937 -3.358 1.00 0.00 N ATOM 0 H GLN A 28 4.591 -0.986 -1.193 1.00 0.00 H new ATOM 0 HA GLN A 28 6.419 -2.518 -2.919 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.262 -1.910 0.037 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.059 -3.373 -0.507 1.00 0.00 H new ATOM 0 HG2 GLN A 28 7.868 -0.499 -0.960 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.795 -1.801 -0.241 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.973 -0.117 -3.181 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.978 -1.073 -4.276 1.00 0.00 H new ATOM 366 N TYR A 29 5.602 -4.852 -1.885 1.00 0.00 N ATOM 367 CA TYR A 29 4.995 -6.179 -1.913 1.00 0.00 C ATOM 368 C TYR A 29 5.652 -7.065 -0.846 1.00 0.00 C ATOM 369 O TYR A 29 6.880 -7.118 -0.762 1.00 0.00 O ATOM 370 CB TYR A 29 5.159 -6.781 -3.320 1.00 0.00 C ATOM 371 CG TYR A 29 4.455 -8.116 -3.523 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.079 -9.319 -3.122 1.00 0.00 C ATOM 373 CD2 TYR A 29 3.170 -8.159 -4.110 1.00 0.00 C ATOM 374 CE1 TYR A 29 4.415 -10.553 -3.285 1.00 0.00 C ATOM 375 CE2 TYR A 29 2.511 -9.394 -4.286 1.00 0.00 C ATOM 376 CZ TYR A 29 3.130 -10.592 -3.866 1.00 0.00 C ATOM 377 OH TYR A 29 2.498 -11.791 -4.028 1.00 0.00 O ATOM 0 H TYR A 29 6.619 -4.889 -1.817 1.00 0.00 H new ATOM 0 HA TYR A 29 3.930 -6.113 -1.689 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.778 -6.069 -4.052 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.222 -6.911 -3.524 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.068 -9.294 -2.689 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.691 -7.244 -4.425 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.891 -11.468 -2.965 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.533 -9.423 -4.742 1.00 0.00 H new ATOM 0 HH TYR A 29 2.784 -12.410 -3.324 1.00 0.00 H new ATOM 387 N SER A 30 4.833 -7.789 -0.067 1.00 0.00 N ATOM 388 CA SER A 30 5.263 -8.841 0.846 1.00 0.00 C ATOM 389 C SER A 30 4.503 -10.114 0.457 1.00 0.00 C ATOM 390 O SER A 30 5.065 -10.987 -0.205 1.00 0.00 O ATOM 391 CB SER A 30 5.030 -8.409 2.306 1.00 0.00 C ATOM 392 OG SER A 30 5.843 -7.300 2.630 1.00 0.00 O ATOM 0 H SER A 30 3.823 -7.648 -0.061 1.00 0.00 H new ATOM 0 HA SER A 30 6.333 -9.036 0.769 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.981 -8.153 2.453 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.253 -9.239 2.977 1.00 0.00 H new ATOM 0 HG SER A 30 5.682 -7.037 3.560 1.00 0.00 H new ATOM 398 N ASN A 31 3.226 -10.201 0.854 1.00 0.00 N ATOM 399 CA ASN A 31 2.239 -11.161 0.363 1.00 0.00 C ATOM 400 C ASN A 31 1.233 -10.460 -0.572 1.00 0.00 C ATOM 401 O ASN A 31 1.133 -9.232 -0.598 1.00 0.00 O ATOM 402 CB ASN A 31 1.627 -11.914 1.564 1.00 0.00 C ATOM 403 CG ASN A 31 0.547 -12.927 1.164 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.862 -14.054 0.786 1.00 0.00 O ATOM 405 ND2 ASN A 31 -0.727 -12.533 1.237 1.00 0.00 N ATOM 0 H ASN A 31 2.839 -9.573 1.559 1.00 0.00 H new ATOM 0 HA ASN A 31 2.698 -11.928 -0.261 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.421 -12.434 2.100 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.197 -11.190 2.256 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.475 -13.175 0.975 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.952 -11.590 1.555 1.00 0.00 H new ATOM 412 N ASP A 32 0.505 -11.266 -1.359 1.00 0.00 N ATOM 413 CA ASP A 32 -0.464 -10.870 -2.379 1.00 0.00 C ATOM 414 C ASP A 32 -1.456 -9.806 -1.885 1.00 0.00 C ATOM 415 O ASP A 32 -1.518 -8.712 -2.447 1.00 0.00 O ATOM 416 CB ASP A 32 -1.210 -12.121 -2.879 1.00 0.00 C ATOM 417 CG ASP A 32 -0.275 -13.143 -3.531 1.00 0.00 C ATOM 418 OD1 ASP A 32 -0.166 -13.173 -4.756 1.00 0.00 O ATOM 419 OD2 ASP A 32 0.399 -13.967 -2.677 1.00 0.00 O ATOM 0 H ASP A 32 0.587 -12.280 -1.291 1.00 0.00 H new ATOM 0 HA ASP A 32 0.087 -10.409 -3.199 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.727 -12.590 -2.042 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.973 -11.822 -3.598 1.00 0.00 H new ATOM 425 N TYR A 33 -2.231 -10.137 -0.842 1.00 0.00 N ATOM 426 CA TYR A 33 -3.299 -9.297 -0.300 1.00 0.00 C ATOM 427 C TYR A 33 -2.751 -8.100 0.498 1.00 0.00 C ATOM 428 O TYR A 33 -3.422 -7.072 0.575 1.00 0.00 O ATOM 429 CB TYR A 33 -4.266 -10.149 0.544 1.00 0.00 C ATOM 430 CG TYR A 33 -4.941 -11.273 -0.230 1.00 0.00 C ATOM 431 CD1 TYR A 33 -6.137 -11.026 -0.943 1.00 0.00 C ATOM 432 CD2 TYR A 33 -4.337 -12.549 -0.300 1.00 0.00 C ATOM 433 CE1 TYR A 33 -6.729 -12.052 -1.710 1.00 0.00 C ATOM 434 CE2 TYR A 33 -4.917 -13.567 -1.086 1.00 0.00 C ATOM 435 CZ TYR A 33 -6.113 -13.319 -1.793 1.00 0.00 C ATOM 436 OH TYR A 33 -6.678 -14.301 -2.557 1.00 0.00 O ATOM 0 H TYR A 33 -2.126 -11.020 -0.342 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.852 -8.875 -1.139 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.718 -10.578 1.383 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.034 -9.499 0.964 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -6.598 -10.050 -0.900 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.429 -12.745 0.250 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.655 -11.867 -2.234 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.445 -14.537 -1.147 1.00 0.00 H new ATOM 0 HH TYR A 33 -6.129 -15.111 -2.507 1.00 0.00 H new ATOM 446 N TYR A 34 -1.549 -8.232 1.084 1.00 0.00 N ATOM 447 CA TYR A 34 -0.878 -7.221 1.902 1.00 0.00 C ATOM 448 C TYR A 34 0.347 -6.680 1.152 1.00 0.00 C ATOM 449 O TYR A 34 1.494 -6.915 1.532 1.00 0.00 O ATOM 450 CB TYR A 34 -0.530 -7.845 3.271 1.00 0.00 C ATOM 451 CG TYR A 34 -0.022 -6.872 4.325 1.00 0.00 C ATOM 452 CD1 TYR A 34 -0.901 -5.912 4.876 1.00 0.00 C ATOM 453 CD2 TYR A 34 1.277 -7.019 4.865 1.00 0.00 C ATOM 454 CE1 TYR A 34 -0.505 -5.142 5.990 1.00 0.00 C ATOM 455 CE2 TYR A 34 1.671 -6.254 5.983 1.00 0.00 C ATOM 456 CZ TYR A 34 0.769 -5.337 6.565 1.00 0.00 C ATOM 457 OH TYR A 34 1.124 -4.640 7.685 1.00 0.00 O ATOM 0 H TYR A 34 -0.999 -9.086 0.993 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.528 -6.366 2.087 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.418 -8.343 3.660 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.226 -8.615 3.118 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -1.880 -5.767 4.443 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.969 -7.719 4.420 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -1.177 -4.404 6.403 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.663 -6.370 6.394 1.00 0.00 H new ATOM 0 HH TYR A 34 2.033 -4.892 7.953 1.00 0.00 H new ATOM 467 N SER A 35 0.061 -5.928 0.083 1.00 0.00 N ATOM 468 CA SER A 35 0.997 -5.156 -0.726 1.00 0.00 C ATOM 469 C SER A 35 0.934 -3.712 -0.215 1.00 0.00 C ATOM 470 O SER A 35 -0.071 -3.038 -0.431 1.00 0.00 O ATOM 471 CB SER A 35 0.589 -5.260 -2.205 1.00 0.00 C ATOM 472 OG SER A 35 0.695 -6.594 -2.661 1.00 0.00 O ATOM 0 H SER A 35 -0.896 -5.840 -0.258 1.00 0.00 H new ATOM 0 HA SER A 35 2.019 -5.528 -0.647 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.435 -4.908 -2.330 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.225 -4.613 -2.809 1.00 0.00 H new ATOM 0 HG SER A 35 1.611 -6.764 -2.964 1.00 0.00 H new ATOM 478 N GLN A 36 1.967 -3.273 0.521 1.00 0.00 N ATOM 479 CA GLN A 36 1.893 -2.169 1.480 1.00 0.00 C ATOM 480 C GLN A 36 2.879 -1.032 1.164 1.00 0.00 C ATOM 481 O GLN A 36 3.938 -1.267 0.588 1.00 0.00 O ATOM 482 CB GLN A 36 2.147 -2.766 2.875 1.00 0.00 C ATOM 483 CG GLN A 36 1.972 -1.744 4.005 1.00 0.00 C ATOM 484 CD GLN A 36 2.085 -2.395 5.382 1.00 0.00 C ATOM 485 OE1 GLN A 36 2.908 -3.286 5.588 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.263 -1.951 6.335 1.00 0.00 N ATOM 0 H GLN A 36 2.897 -3.688 0.462 1.00 0.00 H new ATOM 0 HA GLN A 36 0.908 -1.706 1.427 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.464 -3.600 3.037 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.158 -3.171 2.912 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.727 -0.963 3.909 1.00 0.00 H new ATOM 0 HG3 GLN A 36 1.000 -1.261 3.910 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.593 -1.210 6.127 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.304 -2.352 7.272 1.00 0.00 H new ATOM 495 N CYS A 37 2.535 0.198 1.581 1.00 0.00 N ATOM 496 CA CYS A 37 3.371 1.393 1.484 1.00 0.00 C ATOM 497 C CYS A 37 4.552 1.320 2.454 1.00 0.00 C ATOM 498 O CYS A 37 4.342 1.291 3.664 1.00 0.00 O ATOM 499 CB CYS A 37 2.529 2.646 1.775 1.00 0.00 C ATOM 500 SG CYS A 37 1.322 3.060 0.496 1.00 0.00 S ATOM 0 H CYS A 37 1.630 0.388 2.011 1.00 0.00 H new ATOM 0 HA CYS A 37 3.767 1.450 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.003 2.502 2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.200 3.494 1.910 1.00 0.00 H new ATOM 505 N LEU A 38 5.782 1.296 1.917 1.00 0.00 N ATOM 506 CA LEU A 38 7.033 1.108 2.652 1.00 0.00 C ATOM 507 C LEU A 38 8.169 1.868 1.950 1.00 0.00 C ATOM 508 O LEU A 38 8.239 1.798 0.702 1.00 0.00 O ATOM 509 CB LEU A 38 7.377 -0.394 2.759 1.00 0.00 C ATOM 510 CG LEU A 38 6.334 -1.255 3.503 1.00 0.00 C ATOM 511 CD1 LEU A 38 6.709 -2.742 3.413 1.00 0.00 C ATOM 512 CD2 LEU A 38 6.203 -0.862 4.987 1.00 0.00 C ATOM 513 OXT LEU A 38 8.970 2.495 2.677 1.00 0.00 O ATOM 0 H LEU A 38 5.933 1.413 0.915 1.00 0.00 H new ATOM 0 HA LEU A 38 6.912 1.504 3.660 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.504 -0.794 1.753 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.337 -0.496 3.266 1.00 0.00 H new ATOM 0 HG LEU A 38 5.375 -1.077 3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.965 -3.338 3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.741 -3.047 2.367 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.688 -2.898 3.866 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.458 -1.496 5.467 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.164 -0.992 5.484 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.894 0.181 5.061 1.00 0.00 H new