USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 12 ASN : amide:sc= -0.0994 K(o=1.2,f=-0.39) USER MOD Set 1.2: A 30 THR OG1 : rot -113:sc= 1.26 USER MOD Single : A 1 THR N :NH3+ 175:sc= 0.817 (180deg=0.685) USER MOD Single : A 1 THR OG1 : rot -170:sc= 0.938 USER MOD Single : A 2 THR OG1 : rot 68:sc= 1.12 USER MOD Single : A 6 SER OG : rot 180:sc= -0.059 USER MOD Single : A 11 SER OG : rot 74:sc= 0.997 USER MOD Single : A 14 ASN : amide:sc= -0.0955 X(o=-0.095,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 76:sc= 1.24 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -2.15 K(o=-2.2,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.116 -0.968 7.552 1.00 0.00 N ATOM 2 CA THR A 1 -1.578 -2.142 6.830 1.00 0.00 C ATOM 3 C THR A 1 -2.057 -2.143 5.382 1.00 0.00 C ATOM 4 O THR A 1 -3.254 -2.199 5.102 1.00 0.00 O ATOM 5 CB THR A 1 -1.989 -3.459 7.524 1.00 0.00 C ATOM 6 OG1 THR A 1 -1.598 -4.598 6.748 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.477 -3.487 7.767 1.00 0.00 C ATOM 0 H1 THR A 1 -1.851 -1.026 8.556 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.723 -0.097 7.140 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.152 -0.954 7.468 1.00 0.00 H new ATOM 0 HA THR A 1 -0.490 -2.073 6.844 1.00 0.00 H new ATOM 0 HB THR A 1 -1.472 -3.504 8.482 1.00 0.00 H new ATOM 0 HG1 THR A 1 -2.002 -5.406 7.127 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.748 -4.422 8.257 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.757 -2.649 8.405 1.00 0.00 H new ATOM 0 HG23 THR A 1 -4.003 -3.410 6.815 1.00 0.00 H new ATOM 17 N THR A 2 -1.113 -2.056 4.468 1.00 0.00 N ATOM 18 CA THR A 2 -1.416 -2.023 3.051 1.00 0.00 C ATOM 19 C THR A 2 -0.485 -2.967 2.296 1.00 0.00 C ATOM 20 O THR A 2 0.692 -3.087 2.632 1.00 0.00 O ATOM 21 CB THR A 2 -1.278 -0.595 2.484 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.131 0.305 3.205 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.634 -0.549 1.005 1.00 0.00 C ATOM 0 H THR A 2 -0.117 -2.006 4.684 1.00 0.00 H new ATOM 0 HA THR A 2 -2.449 -2.346 2.920 1.00 0.00 H new ATOM 0 HB THR A 2 -0.238 -0.291 2.599 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.802 0.403 4.123 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.526 0.471 0.636 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.967 -1.208 0.449 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.664 -0.877 0.868 1.00 0.00 H new ATOM 31 N CYS A 3 -1.022 -3.645 1.299 1.00 0.00 N ATOM 32 CA CYS A 3 -0.249 -4.595 0.519 1.00 0.00 C ATOM 33 C CYS A 3 -0.139 -4.141 -0.935 1.00 0.00 C ATOM 34 O CYS A 3 -1.148 -3.844 -1.580 1.00 0.00 O ATOM 35 CB CYS A 3 -0.896 -5.981 0.595 1.00 0.00 C ATOM 36 SG CYS A 3 -1.071 -6.622 2.293 1.00 0.00 S ATOM 0 H CYS A 3 -1.996 -3.555 1.009 1.00 0.00 H new ATOM 0 HA CYS A 3 0.757 -4.648 0.935 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.881 -5.937 0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.299 -6.682 0.012 1.00 0.00 H new ATOM 41 N CYS A 4 1.087 -4.069 -1.434 1.00 0.00 N ATOM 42 CA CYS A 4 1.337 -3.723 -2.824 1.00 0.00 C ATOM 43 C CYS A 4 2.045 -4.875 -3.526 1.00 0.00 C ATOM 44 O CYS A 4 3.160 -5.239 -3.158 1.00 0.00 O ATOM 45 CB CYS A 4 2.205 -2.472 -2.918 1.00 0.00 C ATOM 46 SG CYS A 4 1.518 -1.012 -2.077 1.00 0.00 S ATOM 0 H CYS A 4 1.931 -4.248 -0.890 1.00 0.00 H new ATOM 0 HA CYS A 4 0.379 -3.529 -3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.185 -2.692 -2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.360 -2.231 -3.970 1.00 0.00 H new ATOM 51 N PRO A 5 1.408 -5.464 -4.543 1.00 0.00 N ATOM 52 CA PRO A 5 1.977 -6.584 -5.289 1.00 0.00 C ATOM 53 C PRO A 5 2.918 -6.134 -6.408 1.00 0.00 C ATOM 54 O PRO A 5 3.105 -6.847 -7.393 1.00 0.00 O ATOM 55 CB PRO A 5 0.736 -7.256 -5.871 1.00 0.00 C ATOM 56 CG PRO A 5 -0.233 -6.144 -6.084 1.00 0.00 C ATOM 57 CD PRO A 5 0.066 -5.102 -5.036 1.00 0.00 C ATOM 0 HA PRO A 5 2.589 -7.231 -4.661 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.964 -7.767 -6.807 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.335 -8.005 -5.189 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.129 -5.727 -7.086 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.259 -6.502 -5.993 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.054 -4.097 -5.458 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.672 -5.120 -4.234 1.00 0.00 H new ATOM 65 N SER A 6 3.515 -4.956 -6.258 1.00 0.00 N ATOM 66 CA SER A 6 4.421 -4.436 -7.259 1.00 0.00 C ATOM 67 C SER A 6 5.418 -3.499 -6.599 1.00 0.00 C ATOM 68 O SER A 6 5.044 -2.661 -5.774 1.00 0.00 O ATOM 69 CB SER A 6 3.644 -3.713 -8.366 1.00 0.00 C ATOM 70 OG SER A 6 2.711 -4.586 -8.991 1.00 0.00 O ATOM 0 H SER A 6 3.383 -4.348 -5.450 1.00 0.00 H new ATOM 0 HA SER A 6 4.962 -5.263 -7.718 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.119 -2.855 -7.945 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.340 -3.327 -9.110 1.00 0.00 H new ATOM 0 HG SER A 6 2.227 -4.101 -9.692 1.00 0.00 H new ATOM 76 N ILE A 7 6.677 -3.660 -6.960 1.00 0.00 N ATOM 77 CA ILE A 7 7.768 -2.912 -6.351 1.00 0.00 C ATOM 78 C ILE A 7 7.591 -1.415 -6.565 1.00 0.00 C ATOM 79 O ILE A 7 7.859 -0.614 -5.674 1.00 0.00 O ATOM 80 CB ILE A 7 9.125 -3.345 -6.941 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.236 -4.871 -6.932 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.273 -2.725 -6.155 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.452 -5.397 -7.662 1.00 0.00 C ATOM 0 H ILE A 7 6.976 -4.313 -7.684 1.00 0.00 H new ATOM 0 HA ILE A 7 7.751 -3.126 -5.282 1.00 0.00 H new ATOM 0 HB ILE A 7 9.186 -2.993 -7.971 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.265 -5.218 -5.899 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.340 -5.294 -7.386 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.222 -3.042 -6.586 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.199 -1.638 -6.199 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.220 -3.050 -5.116 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.463 -6.486 -7.613 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.415 -5.081 -8.705 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.355 -5.004 -7.195 1.00 0.00 H new ATOM 95 N VAL A 8 7.092 -1.050 -7.734 1.00 0.00 N ATOM 96 CA VAL A 8 6.964 0.358 -8.099 1.00 0.00 C ATOM 97 C VAL A 8 5.835 1.001 -7.313 1.00 0.00 C ATOM 98 O VAL A 8 6.002 2.065 -6.707 1.00 0.00 O ATOM 99 CB VAL A 8 6.709 0.531 -9.614 1.00 0.00 C ATOM 100 CG1 VAL A 8 6.441 1.987 -9.965 1.00 0.00 C ATOM 101 CG2 VAL A 8 7.889 0.008 -10.414 1.00 0.00 C ATOM 0 H VAL A 8 6.769 -1.704 -8.447 1.00 0.00 H new ATOM 0 HA VAL A 8 7.906 0.850 -7.855 1.00 0.00 H new ATOM 0 HB VAL A 8 5.822 -0.049 -9.871 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.265 2.076 -11.037 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.562 2.336 -9.423 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.303 2.593 -9.687 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.693 0.137 -11.478 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.788 0.561 -10.141 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.035 -1.050 -10.198 1.00 0.00 H new ATOM 111 N ALA A 9 4.696 0.332 -7.320 1.00 0.00 N ATOM 112 CA ALA A 9 3.527 0.767 -6.579 1.00 0.00 C ATOM 113 C ALA A 9 3.853 0.946 -5.101 1.00 0.00 C ATOM 114 O ALA A 9 3.518 1.966 -4.501 1.00 0.00 O ATOM 115 CB ALA A 9 2.396 -0.240 -6.754 1.00 0.00 C ATOM 0 H ALA A 9 4.556 -0.533 -7.843 1.00 0.00 H new ATOM 0 HA ALA A 9 3.209 1.732 -6.973 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.522 0.094 -6.195 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.141 -0.321 -7.811 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.715 -1.214 -6.382 1.00 0.00 H new ATOM 121 N ARG A 10 4.545 -0.035 -4.532 1.00 0.00 N ATOM 122 CA ARG A 10 4.844 -0.028 -3.113 1.00 0.00 C ATOM 123 C ARG A 10 5.824 1.092 -2.771 1.00 0.00 C ATOM 124 O ARG A 10 5.803 1.633 -1.664 1.00 0.00 O ATOM 125 CB ARG A 10 5.369 -1.408 -2.694 1.00 0.00 C ATOM 126 CG ARG A 10 6.843 -1.669 -2.967 1.00 0.00 C ATOM 127 CD ARG A 10 7.708 -1.185 -1.817 1.00 0.00 C ATOM 128 NE ARG A 10 7.225 -1.700 -0.540 1.00 0.00 N ATOM 129 CZ ARG A 10 7.585 -1.218 0.650 1.00 0.00 C ATOM 130 NH1 ARG A 10 8.448 -0.210 0.733 1.00 0.00 N ATOM 131 NH2 ARG A 10 7.077 -1.741 1.759 1.00 0.00 N ATOM 0 H ARG A 10 4.908 -0.844 -5.036 1.00 0.00 H new ATOM 0 HA ARG A 10 3.933 0.172 -2.549 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.189 -1.535 -1.626 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.784 -2.170 -3.209 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.004 -2.736 -3.122 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.140 -1.165 -3.886 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.738 -1.504 -1.974 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.711 -0.095 -1.795 1.00 0.00 H new ATOM 0 HE ARG A 10 6.568 -2.480 -0.559 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.838 0.199 -0.116 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.720 0.155 1.646 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.411 -2.512 1.701 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.352 -1.372 2.669 1.00 0.00 H new ATOM 145 N SER A 11 6.678 1.437 -3.729 1.00 0.00 N ATOM 146 CA SER A 11 7.622 2.533 -3.558 1.00 0.00 C ATOM 147 C SER A 11 6.891 3.855 -3.354 1.00 0.00 C ATOM 148 O SER A 11 7.049 4.500 -2.316 1.00 0.00 O ATOM 149 CB SER A 11 8.567 2.637 -4.759 1.00 0.00 C ATOM 150 OG SER A 11 9.461 1.540 -4.805 1.00 0.00 O ATOM 0 H SER A 11 6.735 0.971 -4.634 1.00 0.00 H new ATOM 0 HA SER A 11 8.214 2.321 -2.668 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.985 2.674 -5.680 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.132 3.567 -4.701 1.00 0.00 H new ATOM 0 HG SER A 11 8.980 0.738 -5.100 1.00 0.00 H new ATOM 156 N ASN A 12 6.064 4.253 -4.322 1.00 0.00 N ATOM 157 CA ASN A 12 5.381 5.541 -4.222 1.00 0.00 C ATOM 158 C ASN A 12 4.330 5.504 -3.120 1.00 0.00 C ATOM 159 O ASN A 12 3.988 6.531 -2.539 1.00 0.00 O ATOM 160 CB ASN A 12 4.753 5.968 -5.557 1.00 0.00 C ATOM 161 CG ASN A 12 3.604 5.088 -6.011 1.00 0.00 C ATOM 162 OD1 ASN A 12 2.455 5.306 -5.632 1.00 0.00 O ATOM 163 ND2 ASN A 12 3.905 4.114 -6.853 1.00 0.00 N ATOM 0 H ASN A 12 5.855 3.717 -5.164 1.00 0.00 H new ATOM 0 HA ASN A 12 6.133 6.288 -3.967 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.397 6.994 -5.467 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.525 5.965 -6.327 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.169 3.507 -7.215 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.873 3.969 -7.141 1.00 0.00 H new ATOM 170 N PHE A 13 3.838 4.307 -2.833 1.00 0.00 N ATOM 171 CA PHE A 13 2.942 4.083 -1.706 1.00 0.00 C ATOM 172 C PHE A 13 3.603 4.490 -0.392 1.00 0.00 C ATOM 173 O PHE A 13 3.015 5.214 0.411 1.00 0.00 O ATOM 174 CB PHE A 13 2.531 2.607 -1.663 1.00 0.00 C ATOM 175 CG PHE A 13 2.189 2.104 -0.294 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.004 2.466 0.317 1.00 0.00 C ATOM 177 CD2 PHE A 13 3.065 1.270 0.386 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.698 2.008 1.579 1.00 0.00 C ATOM 179 CE2 PHE A 13 2.764 0.807 1.647 1.00 0.00 C ATOM 180 CZ PHE A 13 1.577 1.177 2.246 1.00 0.00 C ATOM 0 H PHE A 13 4.047 3.467 -3.372 1.00 0.00 H new ATOM 0 HA PHE A 13 2.054 4.701 -1.838 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.671 2.462 -2.316 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.344 2.003 -2.067 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.312 3.114 -0.200 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.995 0.980 -0.080 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.230 2.299 2.048 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.454 0.157 2.165 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.336 0.817 3.235 1.00 0.00 H new ATOM 190 N ASN A 14 4.828 4.034 -0.185 1.00 0.00 N ATOM 191 CA ASN A 14 5.556 4.325 1.029 1.00 0.00 C ATOM 192 C ASN A 14 5.860 5.816 1.116 1.00 0.00 C ATOM 193 O ASN A 14 5.750 6.426 2.180 1.00 0.00 O ATOM 194 CB ASN A 14 6.839 3.492 1.056 1.00 0.00 C ATOM 195 CG ASN A 14 7.929 4.134 1.873 1.00 0.00 C ATOM 196 OD1 ASN A 14 8.026 3.937 3.086 1.00 0.00 O ATOM 197 ND2 ASN A 14 8.771 4.887 1.197 1.00 0.00 N ATOM 0 H ASN A 14 5.339 3.456 -0.852 1.00 0.00 H new ATOM 0 HA ASN A 14 4.951 4.062 1.896 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.619 2.505 1.463 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.194 3.344 0.036 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.549 5.340 1.677 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.646 5.018 0.193 1.00 0.00 H new ATOM 204 N VAL A 15 6.203 6.399 -0.023 1.00 0.00 N ATOM 205 CA VAL A 15 6.511 7.821 -0.097 1.00 0.00 C ATOM 206 C VAL A 15 5.249 8.667 0.105 1.00 0.00 C ATOM 207 O VAL A 15 5.330 9.833 0.477 1.00 0.00 O ATOM 208 CB VAL A 15 7.174 8.184 -1.447 1.00 0.00 C ATOM 209 CG1 VAL A 15 7.588 9.650 -1.484 1.00 0.00 C ATOM 210 CG2 VAL A 15 8.375 7.286 -1.710 1.00 0.00 C ATOM 0 H VAL A 15 6.275 5.907 -0.913 1.00 0.00 H new ATOM 0 HA VAL A 15 7.216 8.041 0.705 1.00 0.00 H new ATOM 0 HB VAL A 15 6.437 8.024 -2.234 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.051 9.873 -2.445 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.709 10.280 -1.349 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.301 9.847 -0.684 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.829 7.555 -2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.106 7.413 -0.911 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.051 6.246 -1.743 1.00 0.00 H new ATOM 220 N CYS A 16 4.080 8.070 -0.108 1.00 0.00 N ATOM 221 CA CYS A 16 2.823 8.779 0.062 1.00 0.00 C ATOM 222 C CYS A 16 2.316 8.593 1.492 1.00 0.00 C ATOM 223 O CYS A 16 1.337 9.186 1.908 1.00 0.00 O ATOM 224 CB CYS A 16 1.809 8.253 -0.963 1.00 0.00 C ATOM 225 SG CYS A 16 0.109 8.866 -0.755 1.00 0.00 S ATOM 0 H CYS A 16 3.981 7.097 -0.398 1.00 0.00 H new ATOM 0 HA CYS A 16 2.966 9.846 -0.107 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.155 8.519 -1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.795 7.164 -0.910 1.00 0.00 H new ATOM 230 N ARG A 17 3.043 7.809 2.259 1.00 0.00 N ATOM 231 CA ARG A 17 2.607 7.401 3.584 1.00 0.00 C ATOM 232 C ARG A 17 3.464 8.093 4.629 1.00 0.00 C ATOM 233 O ARG A 17 3.022 8.389 5.737 1.00 0.00 O ATOM 234 CB ARG A 17 2.737 5.884 3.683 1.00 0.00 C ATOM 235 CG ARG A 17 2.110 5.263 4.912 1.00 0.00 C ATOM 236 CD ARG A 17 2.187 3.754 4.810 1.00 0.00 C ATOM 237 NE ARG A 17 1.594 3.073 5.954 1.00 0.00 N ATOM 238 CZ ARG A 17 2.064 1.935 6.463 1.00 0.00 C ATOM 239 NH1 ARG A 17 3.173 1.392 5.977 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.421 1.347 7.459 1.00 0.00 N ATOM 0 H ARG A 17 3.952 7.435 1.985 1.00 0.00 H new ATOM 0 HA ARG A 17 1.568 7.683 3.757 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.283 5.438 2.798 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.795 5.624 3.664 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.627 5.604 5.809 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.071 5.580 5.003 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.681 3.431 3.900 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.231 3.455 4.718 1.00 0.00 H new ATOM 0 HE ARG A 17 0.772 3.492 6.390 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.670 1.846 5.210 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.529 0.521 6.370 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.569 1.765 7.834 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.777 0.476 7.852 1.00 0.00 H new ATOM 254 N LEU A 18 4.690 8.364 4.226 1.00 0.00 N ATOM 255 CA LEU A 18 5.674 9.045 5.045 1.00 0.00 C ATOM 256 C LEU A 18 5.232 10.471 5.455 1.00 0.00 C ATOM 257 O LEU A 18 5.323 10.817 6.633 1.00 0.00 O ATOM 258 CB LEU A 18 7.007 9.045 4.276 1.00 0.00 C ATOM 259 CG LEU A 18 7.751 10.376 4.197 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.446 10.696 5.514 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.753 10.350 3.057 1.00 0.00 C ATOM 0 H LEU A 18 5.037 8.112 3.301 1.00 0.00 H new ATOM 0 HA LEU A 18 5.790 8.512 5.989 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.668 8.312 4.740 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.814 8.702 3.260 1.00 0.00 H new ATOM 0 HG LEU A 18 7.022 11.163 4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.968 11.649 5.428 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.705 10.758 6.311 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.164 9.910 5.747 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.277 11.305 3.011 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.473 9.549 3.224 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.230 10.178 2.116 1.00 0.00 H new ATOM 273 N PRO A 19 4.747 11.326 4.514 1.00 0.00 N ATOM 274 CA PRO A 19 4.373 12.717 4.833 1.00 0.00 C ATOM 275 C PRO A 19 3.180 12.819 5.779 1.00 0.00 C ATOM 276 O PRO A 19 2.960 13.857 6.408 1.00 0.00 O ATOM 277 CB PRO A 19 4.011 13.327 3.471 1.00 0.00 C ATOM 278 CG PRO A 19 4.598 12.404 2.465 1.00 0.00 C ATOM 279 CD PRO A 19 4.544 11.041 3.084 1.00 0.00 C ATOM 0 HA PRO A 19 5.187 13.227 5.348 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.931 13.407 3.350 1.00 0.00 H new ATOM 0 HB3 PRO A 19 4.419 14.333 3.369 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.035 12.433 1.532 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.624 12.685 2.227 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.588 10.551 2.901 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.319 10.385 2.688 1.00 0.00 H new ATOM 287 N GLY A 20 2.416 11.744 5.883 1.00 0.00 N ATOM 288 CA GLY A 20 1.251 11.752 6.740 1.00 0.00 C ATOM 289 C GLY A 20 -0.034 11.534 5.972 1.00 0.00 C ATOM 290 O GLY A 20 -1.126 11.745 6.502 1.00 0.00 O ATOM 0 H GLY A 20 2.582 10.867 5.390 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.355 10.974 7.496 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.198 12.704 7.267 1.00 0.00 H new ATOM 294 N THR A 21 0.092 11.116 4.722 1.00 0.00 N ATOM 295 CA THR A 21 -1.043 10.799 3.907 1.00 0.00 C ATOM 296 C THR A 21 -1.430 9.364 4.183 1.00 0.00 C ATOM 297 O THR A 21 -0.567 8.490 4.316 1.00 0.00 O ATOM 298 CB THR A 21 -0.721 10.962 2.415 1.00 0.00 C ATOM 299 OG1 THR A 21 0.068 12.147 2.217 1.00 0.00 O ATOM 300 CG2 THR A 21 -1.989 11.061 1.578 1.00 0.00 C ATOM 0 H THR A 21 0.990 10.991 4.255 1.00 0.00 H new ATOM 0 HA THR A 21 -1.859 11.480 4.148 1.00 0.00 H new ATOM 0 HB THR A 21 -0.165 10.081 2.095 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.274 12.248 1.264 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.723 11.176 0.527 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.581 10.155 1.706 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.572 11.924 1.901 1.00 0.00 H new ATOM 308 N PRO A 22 -2.718 9.122 4.325 1.00 0.00 N ATOM 309 CA PRO A 22 -3.240 7.807 4.610 1.00 0.00 C ATOM 310 C PRO A 22 -2.847 6.814 3.540 1.00 0.00 C ATOM 311 O PRO A 22 -3.155 6.995 2.363 1.00 0.00 O ATOM 312 CB PRO A 22 -4.760 7.994 4.641 1.00 0.00 C ATOM 313 CG PRO A 22 -5.017 9.337 4.046 1.00 0.00 C ATOM 314 CD PRO A 22 -3.756 10.132 4.224 1.00 0.00 C ATOM 0 HA PRO A 22 -2.848 7.409 5.546 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.262 7.212 4.072 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.140 7.939 5.661 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.275 9.250 2.991 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.857 9.826 4.540 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.583 10.800 3.380 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.798 10.753 5.119 1.00 0.00 H new ATOM 322 N GLU A 23 -2.112 5.806 3.962 1.00 0.00 N ATOM 323 CA GLU A 23 -1.845 4.627 3.148 1.00 0.00 C ATOM 324 C GLU A 23 -3.109 4.171 2.416 1.00 0.00 C ATOM 325 O GLU A 23 -3.034 3.645 1.314 1.00 0.00 O ATOM 326 CB GLU A 23 -1.321 3.499 4.038 1.00 0.00 C ATOM 327 CG GLU A 23 -2.214 3.190 5.228 1.00 0.00 C ATOM 328 CD GLU A 23 -1.613 2.145 6.138 1.00 0.00 C ATOM 329 OE1 GLU A 23 -1.732 0.942 5.833 1.00 0.00 O ATOM 330 OE2 GLU A 23 -1.007 2.523 7.163 1.00 0.00 O ATOM 0 H GLU A 23 -1.678 5.777 4.885 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.093 4.883 2.401 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.208 2.597 3.436 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.328 3.766 4.400 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.390 4.104 5.795 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.184 2.844 4.872 1.00 0.00 H new ATOM 337 N ALA A 24 -4.266 4.391 3.039 1.00 0.00 N ATOM 338 CA ALA A 24 -5.550 4.117 2.409 1.00 0.00 C ATOM 339 C ALA A 24 -5.713 4.935 1.128 1.00 0.00 C ATOM 340 O ALA A 24 -6.024 4.385 0.070 1.00 0.00 O ATOM 341 CB ALA A 24 -6.688 4.414 3.371 1.00 0.00 C ATOM 0 H ALA A 24 -4.337 4.761 3.987 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.580 3.059 2.147 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.640 4.204 2.884 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.588 3.788 4.258 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.653 5.464 3.662 1.00 0.00 H new ATOM 347 N LEU A 25 -5.494 6.251 1.227 1.00 0.00 N ATOM 348 CA LEU A 25 -5.570 7.129 0.069 1.00 0.00 C ATOM 349 C LEU A 25 -4.558 6.687 -0.988 1.00 0.00 C ATOM 350 O LEU A 25 -4.876 6.588 -2.176 1.00 0.00 O ATOM 351 CB LEU A 25 -5.293 8.575 0.508 1.00 0.00 C ATOM 352 CG LEU A 25 -5.952 9.666 -0.338 1.00 0.00 C ATOM 353 CD1 LEU A 25 -5.859 11.011 0.367 1.00 0.00 C ATOM 354 CD2 LEU A 25 -5.320 9.752 -1.721 1.00 0.00 C ATOM 0 H LEU A 25 -5.263 6.725 2.100 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.568 7.075 -0.366 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.625 8.691 1.540 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.215 8.737 0.500 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.002 9.403 -0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.332 11.777 -0.247 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.367 10.953 1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.811 11.268 0.524 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.811 10.537 -2.297 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.259 9.983 -1.623 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.437 8.798 -2.234 1.00 0.00 H new ATOM 366 N CYS A 26 -3.344 6.394 -0.540 1.00 0.00 N ATOM 367 CA CYS A 26 -2.270 6.018 -1.445 1.00 0.00 C ATOM 368 C CYS A 26 -2.562 4.666 -2.109 1.00 0.00 C ATOM 369 O CYS A 26 -2.373 4.517 -3.315 1.00 0.00 O ATOM 370 CB CYS A 26 -0.930 6.018 -0.694 1.00 0.00 C ATOM 371 SG CYS A 26 -0.744 7.449 0.417 1.00 0.00 S ATOM 0 H CYS A 26 -3.080 6.410 0.445 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.203 6.753 -2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.844 5.099 -0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.114 6.016 -1.416 1.00 0.00 H new ATOM 376 N ALA A 27 -3.067 3.700 -1.338 1.00 0.00 N ATOM 377 CA ALA A 27 -3.416 2.388 -1.878 1.00 0.00 C ATOM 378 C ALA A 27 -4.428 2.492 -3.000 1.00 0.00 C ATOM 379 O ALA A 27 -4.254 1.919 -4.076 1.00 0.00 O ATOM 380 CB ALA A 27 -3.953 1.486 -0.776 1.00 0.00 C ATOM 0 H ALA A 27 -3.243 3.804 -0.339 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.505 1.952 -2.289 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.208 0.513 -1.195 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.193 1.361 -0.005 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.843 1.937 -0.338 1.00 0.00 H new ATOM 386 N THR A 28 -5.447 3.265 -2.741 1.00 0.00 N ATOM 387 CA THR A 28 -6.600 3.375 -3.626 1.00 0.00 C ATOM 388 C THR A 28 -6.227 3.946 -5.001 1.00 0.00 C ATOM 389 O THR A 28 -6.841 3.603 -6.014 1.00 0.00 O ATOM 390 CB THR A 28 -7.694 4.247 -2.979 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.977 3.769 -1.655 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.976 4.233 -3.798 1.00 0.00 C ATOM 0 H THR A 28 -5.512 3.846 -1.905 1.00 0.00 H new ATOM 0 HA THR A 28 -6.980 2.365 -3.780 1.00 0.00 H new ATOM 0 HB THR A 28 -7.322 5.271 -2.938 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.256 4.039 -1.049 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.725 4.858 -3.312 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.774 4.619 -4.797 1.00 0.00 H new ATOM 0 HG23 THR A 28 -9.349 3.212 -3.873 1.00 0.00 H new ATOM 400 N TYR A 29 -5.195 4.777 -5.049 1.00 0.00 N ATOM 401 CA TYR A 29 -4.815 5.429 -6.290 1.00 0.00 C ATOM 402 C TYR A 29 -3.727 4.628 -6.969 1.00 0.00 C ATOM 403 O TYR A 29 -3.797 4.324 -8.162 1.00 0.00 O ATOM 404 CB TYR A 29 -4.322 6.852 -6.016 1.00 0.00 C ATOM 405 CG TYR A 29 -3.573 7.467 -7.176 1.00 0.00 C ATOM 406 CD1 TYR A 29 -4.204 7.722 -8.384 1.00 0.00 C ATOM 407 CD2 TYR A 29 -2.226 7.779 -7.061 1.00 0.00 C ATOM 408 CE1 TYR A 29 -3.513 8.270 -9.449 1.00 0.00 C ATOM 409 CE2 TYR A 29 -1.527 8.325 -8.118 1.00 0.00 C ATOM 410 CZ TYR A 29 -2.174 8.571 -9.309 1.00 0.00 C ATOM 411 OH TYR A 29 -1.476 9.107 -10.369 1.00 0.00 O ATOM 0 H TYR A 29 -4.610 5.013 -4.247 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.686 5.484 -6.943 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -5.177 7.483 -5.771 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.673 6.840 -5.140 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.253 7.489 -8.495 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.716 7.591 -6.128 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.018 8.461 -10.384 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.478 8.558 -8.012 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.545 9.261 -10.103 1.00 0.00 H new ATOM 421 N THR A 30 -2.738 4.281 -6.179 1.00 0.00 N ATOM 422 CA THR A 30 -1.588 3.545 -6.641 1.00 0.00 C ATOM 423 C THR A 30 -1.977 2.166 -7.184 1.00 0.00 C ATOM 424 O THR A 30 -1.425 1.708 -8.184 1.00 0.00 O ATOM 425 CB THR A 30 -0.588 3.406 -5.488 1.00 0.00 C ATOM 426 OG1 THR A 30 -0.142 4.704 -5.074 1.00 0.00 O ATOM 427 CG2 THR A 30 0.595 2.567 -5.890 1.00 0.00 C ATOM 0 H THR A 30 -2.711 4.506 -5.184 1.00 0.00 H new ATOM 0 HA THR A 30 -1.131 4.095 -7.464 1.00 0.00 H new ATOM 0 HB THR A 30 -1.092 2.909 -4.659 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.808 4.808 -5.290 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.286 2.487 -5.051 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.255 1.572 -6.176 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.102 3.034 -6.735 1.00 0.00 H new ATOM 435 N GLY A 31 -2.936 1.516 -6.537 1.00 0.00 N ATOM 436 CA GLY A 31 -3.374 0.209 -6.991 1.00 0.00 C ATOM 437 C GLY A 31 -3.190 -0.851 -5.932 1.00 0.00 C ATOM 438 O GLY A 31 -3.563 -2.012 -6.121 1.00 0.00 O ATOM 0 H GLY A 31 -3.417 1.868 -5.709 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.425 0.258 -7.275 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.815 -0.070 -7.884 1.00 0.00 H new ATOM 442 N CYS A 32 -2.598 -0.454 -4.821 1.00 0.00 N ATOM 443 CA CYS A 32 -2.413 -1.343 -3.687 1.00 0.00 C ATOM 444 C CYS A 32 -3.740 -1.579 -2.983 1.00 0.00 C ATOM 445 O CYS A 32 -4.732 -0.900 -3.259 1.00 0.00 O ATOM 446 CB CYS A 32 -1.421 -0.731 -2.698 1.00 0.00 C ATOM 447 SG CYS A 32 0.186 -0.283 -3.422 1.00 0.00 S ATOM 0 H CYS A 32 -2.233 0.488 -4.678 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.024 -2.293 -4.052 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.869 0.160 -2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.255 -1.438 -1.885 1.00 0.00 H new ATOM 452 N ILE A 33 -3.768 -2.539 -2.080 1.00 0.00 N ATOM 453 CA ILE A 33 -4.949 -2.759 -1.273 1.00 0.00 C ATOM 454 C ILE A 33 -4.618 -2.657 0.203 1.00 0.00 C ATOM 455 O ILE A 33 -3.634 -3.230 0.674 1.00 0.00 O ATOM 456 CB ILE A 33 -5.621 -4.118 -1.546 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.635 -5.275 -1.326 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.193 -4.151 -2.956 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.268 -6.645 -1.438 1.00 0.00 C ATOM 0 H ILE A 33 -2.993 -3.174 -1.888 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.654 -1.977 -1.555 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.441 -4.243 -0.839 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.829 -5.197 -2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.184 -5.173 -0.339 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.665 -5.117 -3.135 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.934 -3.359 -3.067 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.390 -4.000 -3.678 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.510 -7.411 -1.271 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.055 -6.744 -0.691 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.695 -6.768 -2.433 1.00 0.00 H new ATOM 471 N ILE A 34 -5.432 -1.912 0.922 1.00 0.00 N ATOM 472 CA ILE A 34 -5.275 -1.747 2.325 1.00 0.00 C ATOM 473 C ILE A 34 -6.179 -2.738 3.057 1.00 0.00 C ATOM 474 O ILE A 34 -7.315 -2.974 2.644 1.00 0.00 O ATOM 475 CB ILE A 34 -5.610 -0.293 2.711 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.382 -0.125 4.184 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.040 0.072 2.329 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.521 1.292 4.685 1.00 0.00 C ATOM 0 H ILE A 34 -6.225 -1.405 0.530 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.243 -1.948 2.614 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.959 0.385 2.160 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.088 -0.757 4.722 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.382 -0.486 4.427 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.241 1.104 2.616 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.168 -0.037 1.252 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.735 -0.590 2.845 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.339 1.318 5.759 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.796 1.930 4.179 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.528 1.654 4.479 1.00 0.00 H new ATOM 490 N ILE A 35 -5.675 -3.338 4.124 1.00 0.00 N ATOM 491 CA ILE A 35 -6.417 -4.368 4.822 1.00 0.00 C ATOM 492 C ILE A 35 -6.626 -3.966 6.279 1.00 0.00 C ATOM 493 O ILE A 35 -6.112 -2.932 6.706 1.00 0.00 O ATOM 494 CB ILE A 35 -5.693 -5.730 4.717 1.00 0.00 C ATOM 495 CG1 ILE A 35 -4.224 -5.595 5.116 1.00 0.00 C ATOM 496 CG2 ILE A 35 -5.816 -6.282 3.305 1.00 0.00 C ATOM 497 CD1 ILE A 35 -3.479 -6.910 5.123 1.00 0.00 C ATOM 0 H ILE A 35 -4.759 -3.129 4.522 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.395 -4.476 4.352 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.167 -6.428 5.407 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.730 -4.910 4.427 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.165 -5.147 6.108 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.302 -7.241 3.243 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.869 -6.418 3.058 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.365 -5.583 2.601 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.443 -6.740 5.415 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.949 -7.591 5.833 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.507 -7.350 4.126 1.00 0.00 H new ATOM 509 N PRO A 36 -7.415 -4.724 7.058 1.00 0.00 N ATOM 510 CA PRO A 36 -7.641 -4.401 8.464 1.00 0.00 C ATOM 511 C PRO A 36 -6.506 -4.851 9.390 1.00 0.00 C ATOM 512 O PRO A 36 -6.310 -4.269 10.457 1.00 0.00 O ATOM 513 CB PRO A 36 -8.934 -5.148 8.790 1.00 0.00 C ATOM 514 CG PRO A 36 -8.947 -6.320 7.869 1.00 0.00 C ATOM 515 CD PRO A 36 -8.207 -5.898 6.626 1.00 0.00 C ATOM 0 HA PRO A 36 -7.694 -3.324 8.620 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.954 -5.465 9.833 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.806 -4.514 8.633 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.467 -7.182 8.332 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.969 -6.614 7.631 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.565 -6.697 6.254 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -8.895 -5.640 5.821 1.00 0.00 H new ATOM 523 N GLY A 37 -5.738 -5.853 8.979 1.00 0.00 N ATOM 524 CA GLY A 37 -4.766 -6.436 9.880 1.00 0.00 C ATOM 525 C GLY A 37 -3.578 -7.059 9.179 1.00 0.00 C ATOM 526 O GLY A 37 -3.041 -6.503 8.220 1.00 0.00 O ATOM 0 H GLY A 37 -5.771 -6.268 8.048 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.409 -5.665 10.563 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.258 -7.196 10.487 1.00 0.00 H new ATOM 530 N ALA A 38 -3.168 -8.220 9.664 1.00 0.00 N ATOM 531 CA ALA A 38 -1.966 -8.884 9.167 1.00 0.00 C ATOM 532 C ALA A 38 -2.290 -10.052 8.239 1.00 0.00 C ATOM 533 O ALA A 38 -1.414 -10.861 7.919 1.00 0.00 O ATOM 534 CB ALA A 38 -1.124 -9.369 10.337 1.00 0.00 C ATOM 0 H ALA A 38 -3.651 -8.727 10.406 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.406 -8.153 8.584 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.229 -9.864 9.961 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.836 -8.519 10.955 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.703 -10.073 10.935 1.00 0.00 H new ATOM 540 N THR A 39 -3.531 -10.138 7.789 1.00 0.00 N ATOM 541 CA THR A 39 -3.937 -11.219 6.905 1.00 0.00 C ATOM 542 C THR A 39 -3.575 -10.887 5.462 1.00 0.00 C ATOM 543 O THR A 39 -4.414 -10.463 4.664 1.00 0.00 O ATOM 544 CB THR A 39 -5.438 -11.487 6.999 1.00 0.00 C ATOM 545 OG1 THR A 39 -5.855 -11.463 8.375 1.00 0.00 O ATOM 546 CG2 THR A 39 -5.792 -12.833 6.384 1.00 0.00 C ATOM 0 H THR A 39 -4.272 -9.476 8.020 1.00 0.00 H new ATOM 0 HA THR A 39 -3.405 -12.116 7.222 1.00 0.00 H new ATOM 0 HB THR A 39 -5.957 -10.705 6.445 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.819 -11.634 8.428 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.866 -12.998 6.464 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.501 -12.841 5.334 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.262 -13.625 6.913 1.00 0.00 H new ATOM 554 N CYS A 40 -2.307 -11.044 5.167 1.00 0.00 N ATOM 555 CA CYS A 40 -1.758 -10.744 3.851 1.00 0.00 C ATOM 556 C CYS A 40 -0.480 -11.548 3.620 1.00 0.00 C ATOM 557 O CYS A 40 0.414 -11.557 4.468 1.00 0.00 O ATOM 558 CB CYS A 40 -1.463 -9.246 3.753 1.00 0.00 C ATOM 559 SG CYS A 40 -1.035 -8.646 2.086 1.00 0.00 S ATOM 0 H CYS A 40 -1.615 -11.386 5.834 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.484 -11.019 3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.335 -8.696 4.106 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.641 -9.009 4.429 1.00 0.00 H new ATOM 564 N PRO A 41 -0.379 -12.252 2.482 1.00 0.00 N ATOM 565 CA PRO A 41 0.798 -13.058 2.155 1.00 0.00 C ATOM 566 C PRO A 41 1.972 -12.208 1.677 1.00 0.00 C ATOM 567 O PRO A 41 1.799 -11.057 1.269 1.00 0.00 O ATOM 568 CB PRO A 41 0.300 -13.961 1.032 1.00 0.00 C ATOM 569 CG PRO A 41 -0.761 -13.164 0.356 1.00 0.00 C ATOM 570 CD PRO A 41 -1.405 -12.320 1.426 1.00 0.00 C ATOM 0 HA PRO A 41 1.177 -13.599 3.022 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.104 -14.217 0.342 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.096 -14.899 1.422 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.336 -12.538 -0.429 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.494 -13.816 -0.118 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.662 -11.329 1.053 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.327 -12.772 1.792 1.00 0.00 H new ATOM 578 N GLY A 42 3.161 -12.799 1.693 1.00 0.00 N ATOM 579 CA GLY A 42 4.369 -12.075 1.343 1.00 0.00 C ATOM 580 C GLY A 42 4.505 -11.806 -0.145 1.00 0.00 C ATOM 581 O GLY A 42 5.548 -11.333 -0.600 1.00 0.00 O ATOM 0 H GLY A 42 3.311 -13.776 1.945 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.382 -11.126 1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.235 -12.644 1.682 1.00 0.00 H new ATOM 585 N ASP A 43 3.455 -12.088 -0.907 1.00 0.00 N ATOM 586 CA ASP A 43 3.468 -11.829 -2.333 1.00 0.00 C ATOM 587 C ASP A 43 2.988 -10.412 -2.563 1.00 0.00 C ATOM 588 O ASP A 43 3.362 -9.753 -3.531 1.00 0.00 O ATOM 589 CB ASP A 43 2.557 -12.811 -3.081 1.00 0.00 C ATOM 590 CG ASP A 43 2.922 -14.263 -2.846 1.00 0.00 C ATOM 591 OD1 ASP A 43 3.788 -14.790 -3.573 1.00 0.00 O ATOM 592 OD2 ASP A 43 2.335 -14.888 -1.939 1.00 0.00 O ATOM 0 H ASP A 43 2.587 -12.495 -0.558 1.00 0.00 H new ATOM 0 HA ASP A 43 4.482 -11.958 -2.712 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.525 -12.648 -2.770 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.605 -12.599 -4.149 1.00 0.00 H new ATOM 597 N TYR A 44 2.162 -9.950 -1.635 1.00 0.00 N ATOM 598 CA TYR A 44 1.602 -8.614 -1.695 1.00 0.00 C ATOM 599 C TYR A 44 2.290 -7.724 -0.670 1.00 0.00 C ATOM 600 O TYR A 44 2.072 -6.518 -0.626 1.00 0.00 O ATOM 601 CB TYR A 44 0.101 -8.663 -1.417 1.00 0.00 C ATOM 602 CG TYR A 44 -0.641 -9.702 -2.229 1.00 0.00 C ATOM 603 CD1 TYR A 44 -0.313 -9.949 -3.554 1.00 0.00 C ATOM 604 CD2 TYR A 44 -1.678 -10.429 -1.665 1.00 0.00 C ATOM 605 CE1 TYR A 44 -0.999 -10.889 -4.298 1.00 0.00 C ATOM 606 CE2 TYR A 44 -2.369 -11.373 -2.399 1.00 0.00 C ATOM 607 CZ TYR A 44 -2.025 -11.601 -3.713 1.00 0.00 C ATOM 608 OH TYR A 44 -2.717 -12.544 -4.445 1.00 0.00 O ATOM 0 H TYR A 44 1.864 -10.491 -0.823 1.00 0.00 H new ATOM 0 HA TYR A 44 1.763 -8.204 -2.692 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.056 -8.865 -0.357 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.328 -7.682 -1.621 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.494 -9.396 -4.012 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.950 -10.254 -0.635 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.734 -11.065 -5.330 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.175 -11.930 -1.945 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.406 -12.954 -3.882 1.00 0.00 H new ATOM 618 N ALA A 45 3.122 -8.335 0.152 1.00 0.00 N ATOM 619 CA ALA A 45 3.873 -7.611 1.164 1.00 0.00 C ATOM 620 C ALA A 45 5.249 -7.243 0.625 1.00 0.00 C ATOM 621 O ALA A 45 6.251 -7.329 1.335 1.00 0.00 O ATOM 622 CB ALA A 45 3.994 -8.450 2.428 1.00 0.00 C ATOM 0 H ALA A 45 3.297 -9.340 0.139 1.00 0.00 H new ATOM 0 HA ALA A 45 3.343 -6.692 1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 45 4.559 -7.897 3.179 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.999 -8.673 2.813 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.511 -9.382 2.198 1.00 0.00 H new ATOM 628 N ASN A 46 5.283 -6.844 -0.641 1.00 0.00 N ATOM 629 CA ASN A 46 6.518 -6.424 -1.286 1.00 0.00 C ATOM 630 C ASN A 46 7.055 -5.178 -0.598 1.00 0.00 C ATOM 631 O ASN A 46 8.181 -5.228 -0.056 1.00 0.00 O ATOM 632 CB ASN A 46 6.283 -6.140 -2.772 1.00 0.00 C ATOM 633 CG ASN A 46 7.570 -5.809 -3.509 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.997 -4.655 -3.564 1.00 0.00 O ATOM 635 ND2 ASN A 46 8.190 -6.818 -4.097 1.00 0.00 N ATOM 636 OXT ASN A 46 6.330 -4.164 -0.569 1.00 0.00 O ATOM 0 H ASN A 46 4.461 -6.803 -1.244 1.00 0.00 H new ATOM 0 HA ASN A 46 7.248 -7.229 -1.202 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.815 -7.009 -3.236 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.585 -5.309 -2.874 1.00 0.00 H new ATOM 0 HD21 ASN A 46 9.052 -6.654 -4.618 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.807 -7.761 -4.030 1.00 0.00 H new TER 643 ASN A 46