USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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 5 MET CE :methyl -153:sc= -0.297 (180deg=-2.16) USER MOD Set 1.2: A 15 ASN : amide:sc= -1.3 X(o=-1.5,f=-1.5) USER MOD Set 1.3: A 17 ASN : amide:sc= 0.0511 X(o=-1.5,f=-1.5) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00882 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0536 X(o=-0.054,f=0) USER MOD Single : A 16 HIS : no HD1:sc=-0.00253 X(o=-0.0025,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.336 K(o=-0.34,f=1.2) USER MOD Single : A 36 MET CE :methyl -152:sc= 0 (180deg=-0.14) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.0283 K(o=-0.028,f=-0.65) USER MOD Single : A 42 MET CE :methyl 151:sc= 0 (180deg=-0.00492) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 6.227 -3.424 -5.186 1.00 43.42 N ATOM 35 CA GLU A 3 6.564 -3.141 -6.576 1.00 42.31 C ATOM 36 C GLU A 3 6.773 -4.434 -7.359 1.00 32.55 C ATOM 37 O GLU A 3 7.906 -4.838 -7.621 1.00 3.34 O ATOM 38 CB GLU A 3 7.823 -2.276 -6.652 1.00 44.03 C ATOM 39 CG GLU A 3 7.813 -1.100 -5.690 1.00 44.43 C ATOM 40 CD GLU A 3 9.105 -0.305 -5.727 1.00 14.00 C ATOM 41 OE1 GLU A 3 10.182 -0.928 -5.833 1.00 60.41 O ATOM 42 OE2 GLU A 3 9.037 0.939 -5.648 1.00 34.25 O1- ATOM 0 HA GLU A 3 5.731 -2.597 -7.022 1.00 42.31 H new ATOM 0 HB2 GLU A 3 8.694 -2.898 -6.443 1.00 44.03 H new ATOM 0 HB3 GLU A 3 7.935 -1.901 -7.669 1.00 44.03 H new ATOM 0 HG2 GLU A 3 6.979 -0.442 -5.935 1.00 44.43 H new ATOM 0 HG3 GLU A 3 7.644 -1.465 -4.677 1.00 44.43 H new ATOM 49 N CYS A 4 5.672 -5.078 -7.730 1.00 44.43 N ATOM 50 CA CYS A 4 5.732 -6.326 -8.482 1.00 43.44 C ATOM 51 C CYS A 4 6.232 -6.080 -9.903 1.00 13.12 C ATOM 52 O CYS A 4 6.636 -4.970 -10.247 1.00 11.42 O ATOM 53 CB CYS A 4 4.354 -6.989 -8.522 1.00 71.32 C ATOM 54 SG CYS A 4 3.058 -5.964 -9.286 1.00 14.43 S ATOM 0 H CYS A 4 4.727 -4.756 -7.522 1.00 44.43 H new ATOM 0 HA CYS A 4 6.433 -6.992 -7.978 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.430 -7.928 -9.071 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.053 -7.238 -7.504 1.00 71.32 H new ATOM 59 N MET A 5 6.201 -7.126 -10.724 1.00 53.43 N ATOM 60 CA MET A 5 6.649 -7.023 -12.108 1.00 64.25 C ATOM 61 C MET A 5 5.508 -7.327 -13.073 1.00 74.04 C ATOM 62 O MET A 5 4.483 -7.888 -12.683 1.00 44.04 O ATOM 63 CB MET A 5 7.815 -7.981 -12.361 1.00 61.24 C ATOM 64 CG MET A 5 8.934 -7.861 -11.339 1.00 34.21 C ATOM 65 SD MET A 5 10.292 -9.002 -11.659 1.00 40.45 S ATOM 66 CE MET A 5 9.480 -10.577 -11.398 1.00 11.32 C ATOM 0 H MET A 5 5.871 -8.053 -10.455 1.00 53.43 H new ATOM 0 HA MET A 5 6.984 -6.000 -12.280 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.440 -9.005 -12.359 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.220 -7.792 -13.355 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.315 -6.840 -11.341 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.533 -8.050 -10.343 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.215 -11.318 -11.085 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.720 -10.471 -10.624 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.010 -10.902 -12.326 1.00 11.32 H new ATOM 76 N THR A 6 5.690 -6.952 -14.336 1.00 41.24 N ATOM 77 CA THR A 6 4.676 -7.183 -15.356 1.00 50.54 C ATOM 78 C THR A 6 4.938 -8.482 -16.109 1.00 3.51 C ATOM 79 O THR A 6 5.927 -9.170 -15.853 1.00 45.04 O ATOM 80 CB THR A 6 4.619 -6.020 -16.365 1.00 32.04 C ATOM 81 OG1 THR A 6 5.944 -5.647 -16.757 1.00 72.12 O ATOM 82 CG2 THR A 6 3.904 -4.819 -15.766 1.00 74.52 C ATOM 0 H THR A 6 6.531 -6.487 -14.676 1.00 41.24 H new ATOM 0 HA THR A 6 3.719 -7.253 -14.839 1.00 50.54 H new ATOM 0 HB THR A 6 4.062 -6.354 -17.241 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.899 -4.908 -17.400 1.00 72.12 H new ATOM 0 HG21 THR A 6 3.876 -4.011 -16.497 1.00 74.52 H new ATOM 0 HG22 THR A 6 2.886 -5.099 -15.496 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.437 -4.485 -14.876 1.00 74.52 H new ATOM 90 N ASP A 7 4.048 -8.812 -17.037 1.00 50.52 N ATOM 91 CA ASP A 7 4.185 -10.030 -17.829 1.00 45.45 C ATOM 92 C ASP A 7 5.375 -9.929 -18.778 1.00 74.12 C ATOM 93 O ASP A 7 5.746 -8.839 -19.211 1.00 42.33 O ATOM 94 CB ASP A 7 2.905 -10.293 -18.623 1.00 52.12 C ATOM 95 CG ASP A 7 2.641 -9.228 -19.668 1.00 45.04 C ATOM 96 OD1 ASP A 7 3.322 -9.242 -20.716 1.00 72.44 O1- ATOM 97 OD2 ASP A 7 1.754 -8.380 -19.441 1.00 31.12 O ATOM 0 H ASP A 7 3.224 -8.254 -17.260 1.00 50.52 H new ATOM 0 HA ASP A 7 4.357 -10.862 -17.146 1.00 45.45 H new ATOM 0 HB2 ASP A 7 2.977 -11.265 -19.110 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.059 -10.342 -17.937 1.00 52.12 H new ATOM 102 N GLY A 8 5.970 -11.076 -19.095 1.00 25.13 N ATOM 103 CA GLY A 8 7.113 -11.094 -19.989 1.00 32.31 C ATOM 104 C GLY A 8 8.419 -11.330 -19.257 1.00 51.44 C ATOM 105 O GLY A 8 9.420 -11.714 -19.862 1.00 71.21 O ATOM 0 H GLY A 8 5.681 -11.991 -18.749 1.00 25.13 H new ATOM 0 HA2 GLY A 8 6.973 -11.875 -20.737 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.166 -10.146 -20.524 1.00 32.31 H new ATOM 109 N THR A 9 8.412 -11.096 -17.948 1.00 2.55 N ATOM 110 CA THR A 9 9.605 -11.283 -17.132 1.00 54.50 C ATOM 111 C THR A 9 9.647 -12.684 -16.531 1.00 5.11 C ATOM 112 O THR A 9 8.738 -13.086 -15.805 1.00 64.31 O ATOM 113 CB THR A 9 9.675 -10.246 -15.994 1.00 71.32 C ATOM 114 OG1 THR A 9 9.713 -8.923 -16.539 1.00 70.11 O ATOM 115 CG2 THR A 9 10.902 -10.478 -15.126 1.00 54.00 C ATOM 0 H THR A 9 7.593 -10.777 -17.431 1.00 2.55 H new ATOM 0 HA THR A 9 10.463 -11.148 -17.791 1.00 54.50 H new ATOM 0 HB THR A 9 8.785 -10.358 -15.375 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.756 -8.270 -15.810 1.00 70.11 H new ATOM 0 HG21 THR A 9 10.930 -9.734 -14.330 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.855 -11.476 -14.689 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.801 -10.391 -15.736 1.00 54.00 H new ATOM 123 N VAL A 10 10.708 -13.422 -16.838 1.00 35.44 N ATOM 124 CA VAL A 10 10.870 -14.778 -16.327 1.00 45.31 C ATOM 125 C VAL A 10 10.709 -14.816 -14.812 1.00 44.22 C ATOM 126 O VAL A 10 11.256 -13.977 -14.097 1.00 62.21 O ATOM 127 CB VAL A 10 12.247 -15.358 -16.701 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.408 -16.759 -16.131 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.431 -15.363 -18.210 1.00 51.34 C ATOM 0 H VAL A 10 11.469 -13.104 -17.438 1.00 35.44 H new ATOM 0 HA VAL A 10 10.091 -15.386 -16.788 1.00 45.31 H new ATOM 0 HB VAL A 10 13.020 -14.724 -16.267 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.387 -17.153 -16.405 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.323 -16.722 -15.045 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.630 -17.407 -16.534 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.409 -15.776 -18.456 1.00 51.34 H new ATOM 0 HG22 VAL A 10 11.654 -15.973 -18.669 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.362 -14.343 -18.588 1.00 51.34 H new ATOM 139 N CYS A 11 9.955 -15.797 -14.328 1.00 12.15 N ATOM 140 CA CYS A 11 9.720 -15.947 -12.896 1.00 30.32 C ATOM 141 C CYS A 11 9.846 -17.409 -12.475 1.00 10.33 C ATOM 142 O CYS A 11 9.854 -18.309 -13.314 1.00 15.02 O ATOM 143 CB CYS A 11 8.333 -15.416 -12.527 1.00 15.03 C ATOM 144 SG CYS A 11 6.959 -16.309 -13.322 1.00 63.14 S ATOM 0 H CYS A 11 9.496 -16.501 -14.906 1.00 12.15 H new ATOM 0 HA CYS A 11 10.476 -15.368 -12.366 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.211 -15.471 -11.445 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.274 -14.363 -12.801 1.00 15.03 H new ATOM 149 N TYR A 12 9.944 -17.635 -11.170 1.00 44.13 N ATOM 150 CA TYR A 12 10.071 -18.985 -10.635 1.00 0.11 C ATOM 151 C TYR A 12 9.287 -19.133 -9.335 1.00 74.21 C ATOM 152 O TYR A 12 9.472 -18.360 -8.395 1.00 1.51 O ATOM 153 CB TYR A 12 11.543 -19.327 -10.399 1.00 24.32 C ATOM 154 CG TYR A 12 12.200 -20.019 -11.572 1.00 0.02 C ATOM 155 CD1 TYR A 12 12.693 -19.290 -12.648 1.00 53.52 C ATOM 156 CD2 TYR A 12 12.331 -21.401 -11.603 1.00 65.24 C ATOM 157 CE1 TYR A 12 13.293 -19.918 -13.721 1.00 2.34 C ATOM 158 CE2 TYR A 12 12.932 -22.039 -12.671 1.00 72.31 C ATOM 159 CZ TYR A 12 13.410 -21.293 -13.729 1.00 4.11 C ATOM 160 OH TYR A 12 14.010 -21.922 -14.795 1.00 13.10 O ATOM 0 H TYR A 12 9.938 -16.900 -10.463 1.00 44.13 H new ATOM 0 HA TYR A 12 9.657 -19.678 -11.367 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.089 -18.410 -10.177 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.622 -19.967 -9.520 1.00 24.32 H new ATOM 0 HD1 TYR A 12 12.605 -18.214 -12.644 1.00 53.52 H new ATOM 0 HD2 TYR A 12 11.956 -21.988 -10.777 1.00 65.24 H new ATOM 0 HE1 TYR A 12 13.669 -19.336 -14.550 1.00 2.34 H new ATOM 0 HE2 TYR A 12 13.027 -23.115 -12.678 1.00 72.31 H new ATOM 0 HH TYR A 12 14.013 -22.890 -14.644 1.00 13.10 H new ATOM 170 N ILE A 13 8.414 -20.134 -9.289 1.00 52.31 N ATOM 171 CA ILE A 13 7.603 -20.385 -8.103 1.00 74.23 C ATOM 172 C ILE A 13 8.479 -20.714 -6.898 1.00 32.24 C ATOM 173 O ILE A 13 8.061 -20.550 -5.751 1.00 73.10 O ATOM 174 CB ILE A 13 6.612 -21.542 -8.333 1.00 40.51 C ATOM 175 CG1 ILE A 13 5.819 -21.312 -9.622 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.674 -21.679 -7.145 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.054 -20.007 -9.637 1.00 42.45 C ATOM 0 H ILE A 13 8.250 -20.784 -10.058 1.00 52.31 H new ATOM 0 HA ILE A 13 7.043 -19.471 -7.904 1.00 74.23 H new ATOM 0 HB ILE A 13 7.175 -22.470 -8.435 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.505 -21.331 -10.469 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.119 -22.136 -9.760 1.00 14.55 H new ATOM 0 HG21 ILE A 13 4.980 -22.500 -7.322 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.254 -21.882 -6.245 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.114 -20.753 -7.015 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.516 -19.911 -10.580 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.343 -19.992 -8.811 1.00 42.45 H new ATOM 0 HD13 ILE A 13 5.751 -19.176 -9.531 1.00 42.45 H new ATOM 189 N HIS A 14 9.696 -21.176 -7.166 1.00 72.23 N ATOM 190 CA HIS A 14 10.632 -21.525 -6.104 1.00 63.03 C ATOM 191 C HIS A 14 11.788 -20.530 -6.050 1.00 52.10 C ATOM 192 O HIS A 14 12.916 -20.893 -5.721 1.00 74.11 O ATOM 193 CB HIS A 14 11.171 -22.939 -6.315 1.00 43.14 C ATOM 194 CG HIS A 14 11.559 -23.629 -5.043 1.00 25.13 C ATOM 195 ND1 HIS A 14 12.783 -24.235 -4.859 1.00 72.34 N ATOM 196 CD2 HIS A 14 10.876 -23.804 -3.888 1.00 61.22 C ATOM 197 CE1 HIS A 14 12.837 -24.755 -3.646 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.691 -24.507 -3.036 1.00 60.40 N ATOM 0 H HIS A 14 10.057 -21.317 -8.110 1.00 72.23 H new ATOM 0 HA HIS A 14 10.097 -21.486 -5.155 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.414 -23.535 -6.826 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.039 -22.894 -6.973 1.00 43.14 H new ATOM 0 HD2 HIS A 14 9.876 -23.456 -3.676 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.674 -25.291 -3.225 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.451 -24.792 -2.086 1.00 60.40 H new ATOM 206 N ASN A 15 11.498 -19.275 -6.376 1.00 40.24 N ATOM 207 CA ASN A 15 12.513 -18.228 -6.366 1.00 62.35 C ATOM 208 C ASN A 15 12.039 -17.018 -5.567 1.00 0.52 C ATOM 209 O ASN A 15 12.586 -15.921 -5.698 1.00 14.32 O ATOM 210 CB ASN A 15 12.856 -17.806 -7.796 1.00 12.34 C ATOM 211 CG ASN A 15 14.071 -16.902 -7.857 1.00 21.33 C ATOM 212 OD1 ASN A 15 14.039 -15.842 -8.484 1.00 12.12 O ATOM 213 ND2 ASN A 15 15.150 -17.316 -7.205 1.00 4.23 N ATOM 0 H ASN A 15 10.568 -18.958 -6.650 1.00 40.24 H new ATOM 0 HA ASN A 15 13.407 -18.629 -5.889 1.00 62.35 H new ATOM 0 HB2 ASN A 15 13.037 -18.695 -8.400 1.00 12.34 H new ATOM 0 HB3 ASN A 15 12.001 -17.291 -8.235 1.00 12.34 H new ATOM 0 HD21 ASN A 15 15.998 -16.749 -7.210 1.00 4.23 H new ATOM 0 HD22 ASN A 15 15.132 -18.201 -6.699 1.00 4.23 H new ATOM 220 N HIS A 16 11.020 -17.224 -4.739 1.00 21.53 N ATOM 221 CA HIS A 16 10.472 -16.151 -3.918 1.00 5.04 C ATOM 222 C HIS A 16 10.143 -14.928 -4.769 1.00 15.21 C ATOM 223 O HIS A 16 10.383 -13.793 -4.361 1.00 64.14 O ATOM 224 CB HIS A 16 11.461 -15.768 -2.817 1.00 42.54 C ATOM 225 CG HIS A 16 11.527 -16.762 -1.698 1.00 41.41 C ATOM 226 ND1 HIS A 16 12.104 -16.484 -0.477 1.00 35.22 N ATOM 227 CD2 HIS A 16 11.081 -18.037 -1.620 1.00 2.23 C ATOM 228 CE1 HIS A 16 12.012 -17.546 0.303 1.00 40.44 C ATOM 229 NE2 HIS A 16 11.395 -18.503 -0.366 1.00 23.44 N ATOM 0 H HIS A 16 10.557 -18.125 -4.619 1.00 21.53 H new ATOM 0 HA HIS A 16 9.551 -16.512 -3.461 1.00 5.04 H new ATOM 0 HB2 HIS A 16 12.454 -15.659 -3.254 1.00 42.54 H new ATOM 0 HB3 HIS A 16 11.182 -14.795 -2.412 1.00 42.54 H new ATOM 0 HD2 HIS A 16 10.573 -18.586 -2.399 1.00 2.23 H new ATOM 0 HE1 HIS A 16 12.379 -17.619 1.316 1.00 40.44 H new ATOM 0 HE2 HIS A 16 11.186 -19.436 -0.010 1.00 23.44 H new ATOM 237 N ASN A 17 9.593 -15.170 -5.956 1.00 3.14 N ATOM 238 CA ASN A 17 9.233 -14.089 -6.866 1.00 11.04 C ATOM 239 C ASN A 17 7.743 -13.774 -6.773 1.00 52.30 C ATOM 240 O ASN A 17 6.901 -14.659 -6.923 1.00 63.50 O ATOM 241 CB ASN A 17 9.600 -14.461 -8.304 1.00 51.01 C ATOM 242 CG ASN A 17 10.982 -13.975 -8.693 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.176 -13.421 -9.774 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.952 -14.182 -7.809 1.00 35.03 N ATOM 0 H ASN A 17 9.387 -16.105 -6.309 1.00 3.14 H new ATOM 0 HA ASN A 17 9.793 -13.200 -6.575 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.553 -15.544 -8.419 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.863 -14.036 -8.986 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.903 -13.877 -8.015 1.00 35.03 H new ATOM 0 HD22 ASN A 17 11.745 -14.646 -6.924 1.00 35.03 H new ATOM 251 N ASP A 18 7.425 -12.509 -6.526 1.00 51.43 N ATOM 252 CA ASP A 18 6.037 -12.075 -6.416 1.00 64.53 C ATOM 253 C ASP A 18 5.634 -11.228 -7.619 1.00 73.24 C ATOM 254 O ASP A 18 6.064 -10.082 -7.756 1.00 50.11 O ATOM 255 CB ASP A 18 5.829 -11.283 -5.124 1.00 73.32 C ATOM 256 CG ASP A 18 5.693 -12.179 -3.910 1.00 14.45 C ATOM 257 OD1 ASP A 18 4.574 -12.671 -3.657 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 6.708 -12.390 -3.213 1.00 55.02 O ATOM 0 H ASP A 18 8.110 -11.764 -6.398 1.00 51.43 H new ATOM 0 HA ASP A 18 5.405 -12.963 -6.394 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.669 -10.604 -4.978 1.00 73.32 H new ATOM 0 HB3 ASP A 18 4.935 -10.667 -5.219 1.00 73.32 H new ATOM 263 N CYS A 19 4.809 -11.800 -8.489 1.00 75.22 N ATOM 264 CA CYS A 19 4.349 -11.099 -9.682 1.00 73.43 C ATOM 265 C CYS A 19 2.851 -10.821 -9.605 1.00 20.43 C ATOM 266 O CYS A 19 2.059 -11.705 -9.276 1.00 74.30 O ATOM 267 CB CYS A 19 4.664 -11.919 -10.933 1.00 30.41 C ATOM 268 SG CYS A 19 6.212 -11.442 -11.766 1.00 52.10 S ATOM 0 H CYS A 19 4.445 -12.748 -8.390 1.00 75.22 H new ATOM 0 HA CYS A 19 4.875 -10.146 -9.739 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.721 -12.972 -10.659 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.839 -11.818 -11.638 1.00 30.41 H new ATOM 273 N CYS A 20 2.467 -9.587 -9.913 1.00 50.11 N ATOM 274 CA CYS A 20 1.065 -9.191 -9.879 1.00 31.34 C ATOM 275 C CYS A 20 0.209 -10.146 -10.706 1.00 20.44 C ATOM 276 O CYS A 20 -0.975 -10.333 -10.430 1.00 3.33 O ATOM 277 CB CYS A 20 0.904 -7.761 -10.403 1.00 2.50 C ATOM 278 SG CYS A 20 1.008 -6.480 -9.113 1.00 3.24 S ATOM 0 H CYS A 20 3.108 -8.843 -10.189 1.00 50.11 H new ATOM 0 HA CYS A 20 0.727 -9.232 -8.843 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.673 -7.571 -11.151 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.059 -7.676 -10.907 1.00 2.50 H new ATOM 283 N GLY A 21 0.820 -10.749 -11.722 1.00 4.05 N ATOM 284 CA GLY A 21 0.100 -11.679 -12.573 1.00 14.51 C ATOM 285 C GLY A 21 0.423 -13.126 -12.256 1.00 60.30 C ATOM 286 O GLY A 21 1.278 -13.408 -11.416 1.00 2.41 O ATOM 0 H GLY A 21 1.799 -10.610 -11.971 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.972 -11.516 -12.459 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.344 -11.476 -13.616 1.00 14.51 H new ATOM 290 N SER A 22 -0.262 -14.044 -12.928 1.00 34.21 N ATOM 291 CA SER A 22 -0.048 -15.470 -12.709 1.00 13.24 C ATOM 292 C SER A 22 0.914 -16.041 -13.748 1.00 33.30 C ATOM 293 O SER A 22 0.804 -15.749 -14.939 1.00 11.40 O ATOM 294 CB SER A 22 -1.379 -16.223 -12.762 1.00 62.32 C ATOM 295 OG SER A 22 -1.917 -16.400 -11.463 1.00 63.51 O ATOM 0 H SER A 22 -0.970 -13.827 -13.629 1.00 34.21 H new ATOM 0 HA SER A 22 0.393 -15.597 -11.721 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.088 -15.672 -13.381 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.232 -17.195 -13.234 1.00 62.32 H new ATOM 0 HG SER A 22 -2.768 -16.882 -11.524 1.00 63.51 H new ATOM 301 N CYS A 23 1.857 -16.856 -13.287 1.00 2.02 N ATOM 302 CA CYS A 23 2.838 -17.469 -14.173 1.00 53.42 C ATOM 303 C CYS A 23 2.183 -18.512 -15.074 1.00 53.25 C ATOM 304 O CYS A 23 1.501 -19.419 -14.596 1.00 73.54 O ATOM 305 CB CYS A 23 3.960 -18.115 -13.358 1.00 75.30 C ATOM 306 SG CYS A 23 5.183 -16.931 -12.708 1.00 34.41 S ATOM 0 H CYS A 23 1.962 -17.107 -12.304 1.00 2.02 H new ATOM 0 HA CYS A 23 3.260 -16.686 -14.802 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.520 -18.662 -12.524 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.474 -18.846 -13.982 1.00 75.30 H new ATOM 311 N LEU A 24 2.395 -18.376 -16.378 1.00 23.14 N ATOM 312 CA LEU A 24 1.825 -19.307 -17.346 1.00 53.44 C ATOM 313 C LEU A 24 2.917 -20.143 -18.006 1.00 2.44 C ATOM 314 O LEU A 24 3.761 -19.620 -18.734 1.00 53.31 O ATOM 315 CB LEU A 24 1.036 -18.546 -18.413 1.00 12.13 C ATOM 316 CG LEU A 24 -0.277 -17.911 -17.952 1.00 65.41 C ATOM 317 CD1 LEU A 24 -0.972 -17.219 -19.114 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.187 -18.962 -17.332 1.00 1.12 C ATOM 0 H LEU A 24 2.957 -17.631 -16.790 1.00 23.14 H new ATOM 0 HA LEU A 24 1.151 -19.978 -16.813 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.674 -17.760 -18.817 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.817 -19.231 -19.232 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.051 -17.162 -17.194 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -1.904 -16.773 -18.767 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.324 -16.439 -19.514 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.187 -17.948 -19.895 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.117 -18.494 -17.009 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.407 -19.734 -18.070 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.690 -19.412 -16.473 1.00 1.12 H new ATOM 330 N CYS A 25 2.895 -21.447 -17.746 1.00 10.23 N ATOM 331 CA CYS A 25 3.882 -22.357 -18.315 1.00 73.45 C ATOM 332 C CYS A 25 3.434 -22.858 -19.685 1.00 14.21 C ATOM 333 O CYS A 25 2.313 -23.339 -19.845 1.00 1.11 O ATOM 334 CB CYS A 25 4.113 -23.543 -17.376 1.00 10.14 C ATOM 335 SG CYS A 25 4.455 -23.070 -15.651 1.00 23.30 S ATOM 0 H CYS A 25 2.204 -21.896 -17.145 1.00 10.23 H new ATOM 0 HA CYS A 25 4.817 -21.810 -18.436 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.233 -24.186 -17.397 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.949 -24.133 -17.752 1.00 10.14 H new ATOM 340 N SER A 26 4.319 -22.741 -20.670 1.00 61.13 N ATOM 341 CA SER A 26 4.013 -23.178 -22.027 1.00 53.35 C ATOM 342 C SER A 26 4.356 -24.653 -22.213 1.00 42.00 C ATOM 343 O SER A 26 5.527 -25.029 -22.252 1.00 34.25 O ATOM 344 CB SER A 26 4.783 -22.333 -23.043 1.00 42.23 C ATOM 345 OG SER A 26 4.061 -22.212 -24.257 1.00 32.23 O ATOM 0 H SER A 26 5.253 -22.348 -20.554 1.00 61.13 H new ATOM 0 HA SER A 26 2.943 -23.047 -22.192 1.00 53.35 H new ATOM 0 HB2 SER A 26 4.972 -21.343 -22.628 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.754 -22.788 -23.238 1.00 42.23 H new ATOM 0 HG SER A 26 4.573 -21.666 -24.889 1.00 32.23 H new ATOM 351 N ASN A 27 3.324 -25.485 -22.325 1.00 31.55 N ATOM 352 CA ASN A 27 3.516 -26.919 -22.505 1.00 65.22 C ATOM 353 C ASN A 27 2.948 -27.379 -23.845 1.00 62.51 C ATOM 354 O ASN A 27 2.548 -28.533 -23.998 1.00 34.41 O ATOM 355 CB ASN A 27 2.850 -27.691 -21.364 1.00 75.12 C ATOM 356 CG ASN A 27 3.509 -29.033 -21.112 1.00 35.42 C ATOM 357 OD1 ASN A 27 3.574 -29.882 -22.001 1.00 52.13 O ATOM 358 ND2 ASN A 27 4.002 -29.231 -19.895 1.00 23.40 N ATOM 0 H ASN A 27 2.348 -25.190 -22.294 1.00 31.55 H new ATOM 0 HA ASN A 27 4.587 -27.122 -22.495 1.00 65.22 H new ATOM 0 HB2 ASN A 27 2.889 -27.093 -20.453 1.00 75.12 H new ATOM 0 HB3 ASN A 27 1.797 -27.845 -21.599 1.00 75.12 H new ATOM 0 HD21 ASN A 27 4.457 -30.115 -19.667 1.00 23.40 H new ATOM 0 HD22 ASN A 27 3.926 -28.499 -19.189 1.00 23.40 H new ATOM 365 N GLY A 28 2.917 -26.468 -24.812 1.00 2.33 N ATOM 366 CA GLY A 28 2.397 -26.800 -26.126 1.00 41.52 C ATOM 367 C GLY A 28 3.053 -28.032 -26.716 1.00 61.33 C ATOM 368 O GLY A 28 4.005 -28.581 -26.159 1.00 15.32 O ATOM 0 H GLY A 28 3.242 -25.507 -24.710 1.00 2.33 H new ATOM 0 HA2 GLY A 28 1.321 -26.963 -26.057 1.00 41.52 H new ATOM 0 HA3 GLY A 28 2.549 -25.955 -26.797 1.00 41.52 H new ATOM 372 N PRO A 29 2.540 -28.486 -27.869 1.00 41.02 N ATOM 373 CA PRO A 29 3.067 -29.667 -28.558 1.00 51.22 C ATOM 374 C PRO A 29 4.448 -29.421 -29.157 1.00 63.10 C ATOM 375 O PRO A 29 4.818 -28.282 -29.439 1.00 3.53 O ATOM 376 CB PRO A 29 2.041 -29.918 -29.667 1.00 54.41 C ATOM 377 CG PRO A 29 1.420 -28.586 -29.916 1.00 21.41 C ATOM 378 CD PRO A 29 1.406 -27.881 -28.588 1.00 14.13 C ATOM 0 HA PRO A 29 3.197 -30.510 -27.879 1.00 51.22 H new ATOM 0 HB2 PRO A 29 2.518 -30.307 -30.567 1.00 54.41 H new ATOM 0 HB3 PRO A 29 1.296 -30.651 -29.358 1.00 54.41 H new ATOM 0 HG2 PRO A 29 1.991 -28.020 -30.652 1.00 21.41 H new ATOM 0 HG3 PRO A 29 0.410 -28.694 -30.311 1.00 21.41 H new ATOM 0 HD2 PRO A 29 1.531 -26.804 -28.703 1.00 14.13 H new ATOM 0 HD3 PRO A 29 0.466 -28.038 -28.060 1.00 14.13 H new ATOM 386 N ILE A 30 5.205 -30.497 -29.347 1.00 1.03 N ATOM 387 CA ILE A 30 6.544 -30.397 -29.912 1.00 72.23 C ATOM 388 C ILE A 30 6.676 -31.253 -31.168 1.00 24.03 C ATOM 389 O ILE A 30 6.526 -32.473 -31.119 1.00 12.53 O ATOM 390 CB ILE A 30 7.619 -30.828 -28.897 1.00 62.41 C ATOM 391 CG1 ILE A 30 7.293 -32.213 -28.334 1.00 43.43 C ATOM 392 CG2 ILE A 30 7.726 -29.807 -27.774 1.00 74.31 C ATOM 393 CD1 ILE A 30 8.378 -33.237 -28.584 1.00 21.22 C ATOM 0 H ILE A 30 4.913 -31.447 -29.118 1.00 1.03 H new ATOM 0 HA ILE A 30 6.699 -29.349 -30.170 1.00 72.23 H new ATOM 0 HB ILE A 30 8.580 -30.880 -29.408 1.00 62.41 H new ATOM 0 HG12 ILE A 30 7.124 -32.129 -27.260 1.00 43.43 H new ATOM 0 HG13 ILE A 30 6.362 -32.566 -28.777 1.00 43.43 H new ATOM 0 HG21 ILE A 30 8.490 -30.125 -27.064 1.00 74.31 H new ATOM 0 HG22 ILE A 30 7.998 -28.837 -28.189 1.00 74.31 H new ATOM 0 HG23 ILE A 30 6.767 -29.727 -27.263 1.00 74.31 H new ATOM 0 HD11 ILE A 30 8.079 -34.195 -28.158 1.00 21.22 H new ATOM 0 HD12 ILE A 30 8.532 -33.349 -29.657 1.00 21.22 H new ATOM 0 HD13 ILE A 30 9.306 -32.906 -28.117 1.00 21.22 H new ATOM 405 N ALA A 31 6.959 -30.603 -32.292 1.00 23.24 N ATOM 406 CA ALA A 31 7.115 -31.304 -33.561 1.00 22.04 C ATOM 407 C ALA A 31 8.587 -31.438 -33.937 1.00 72.14 C ATOM 408 O ALA A 31 8.981 -32.390 -34.611 1.00 23.52 O ATOM 409 CB ALA A 31 6.351 -30.582 -34.661 1.00 20.13 C ATOM 0 H ALA A 31 7.085 -29.592 -32.350 1.00 23.24 H new ATOM 0 HA ALA A 31 6.703 -32.307 -33.446 1.00 22.04 H new ATOM 0 HB1 ALA A 31 6.477 -31.117 -35.602 1.00 20.13 H new ATOM 0 HB2 ALA A 31 5.292 -30.544 -34.404 1.00 20.13 H new ATOM 0 HB3 ALA A 31 6.736 -29.568 -34.766 1.00 20.13 H new ATOM 415 N ARG A 32 9.395 -30.478 -33.497 1.00 62.12 N ATOM 416 CA ARG A 32 10.823 -30.489 -33.789 1.00 71.31 C ATOM 417 C ARG A 32 11.611 -29.804 -32.677 1.00 42.31 C ATOM 418 O ARG A 32 12.124 -28.696 -32.838 1.00 65.23 O ATOM 419 CB ARG A 32 11.097 -29.795 -35.125 1.00 15.41 C ATOM 420 CG ARG A 32 10.744 -30.643 -36.336 1.00 13.51 C ATOM 421 CD ARG A 32 11.499 -30.187 -37.574 1.00 70.12 C ATOM 422 NE ARG A 32 10.917 -30.728 -38.801 1.00 12.22 N ATOM 423 CZ ARG A 32 11.413 -30.501 -40.011 1.00 14.15 C ATOM 424 NH1 ARG A 32 12.494 -29.747 -40.158 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 10.829 -31.028 -41.079 1.00 14.44 N ATOM 0 H ARG A 32 9.085 -29.684 -32.937 1.00 62.12 H new ATOM 0 HA ARG A 32 11.147 -31.528 -33.853 1.00 71.31 H new ATOM 0 HB2 ARG A 32 10.529 -28.866 -35.165 1.00 15.41 H new ATOM 0 HB3 ARG A 32 12.152 -29.526 -35.175 1.00 15.41 H new ATOM 0 HG2 ARG A 32 10.977 -31.688 -36.130 1.00 13.51 H new ATOM 0 HG3 ARG A 32 9.671 -30.586 -36.521 1.00 13.51 H new ATOM 0 HD2 ARG A 32 11.495 -29.098 -37.620 1.00 70.12 H new ATOM 0 HD3 ARG A 32 12.541 -30.499 -37.499 1.00 70.12 H new ATOM 0 HE ARG A 32 10.084 -31.312 -38.723 1.00 12.22 H new ATOM 0 HH11 ARG A 32 12.947 -29.340 -39.340 1.00 73.00 H new ATOM 0 HH12 ARG A 32 12.873 -29.574 -41.089 1.00 73.00 H new ATOM 0 HH21 ARG A 32 9.997 -31.609 -40.971 1.00 14.44 H new ATOM 0 HH22 ARG A 32 11.211 -30.853 -42.008 1.00 14.44 H new ATOM 439 N PRO A 33 11.710 -30.477 -31.520 1.00 32.23 N ATOM 440 CA PRO A 33 12.433 -29.952 -30.359 1.00 2.14 C ATOM 441 C PRO A 33 13.941 -29.918 -30.582 1.00 14.55 C ATOM 442 O PRO A 33 14.682 -29.339 -29.788 1.00 74.31 O ATOM 443 CB PRO A 33 12.079 -30.939 -29.245 1.00 35.14 C ATOM 444 CG PRO A 33 11.749 -32.208 -29.954 1.00 24.00 C ATOM 445 CD PRO A 33 11.123 -31.802 -31.259 1.00 4.22 C ATOM 0 HA PRO A 33 12.156 -28.921 -30.138 1.00 2.14 H new ATOM 0 HB2 PRO A 33 12.913 -31.075 -28.557 1.00 35.14 H new ATOM 0 HB3 PRO A 33 11.234 -30.584 -28.655 1.00 35.14 H new ATOM 0 HG2 PRO A 33 12.645 -32.806 -30.120 1.00 24.00 H new ATOM 0 HG3 PRO A 33 11.063 -32.817 -29.365 1.00 24.00 H new ATOM 0 HD2 PRO A 33 11.357 -32.509 -32.055 1.00 4.22 H new ATOM 0 HD3 PRO A 33 10.037 -31.753 -31.186 1.00 4.22 H new ATOM 453 N TRP A 34 14.388 -30.543 -31.666 1.00 33.05 N ATOM 454 CA TRP A 34 15.809 -30.583 -31.992 1.00 31.33 C ATOM 455 C TRP A 34 16.321 -29.198 -32.371 1.00 21.13 C ATOM 456 O TRP A 34 17.502 -28.897 -32.208 1.00 23.32 O ATOM 457 CB TRP A 34 16.062 -31.565 -33.137 1.00 2.20 C ATOM 458 CG TRP A 34 15.993 -33.001 -32.715 1.00 14.43 C ATOM 459 CD1 TRP A 34 14.990 -33.601 -32.007 1.00 52.20 C ATOM 460 CD2 TRP A 34 16.969 -34.017 -32.971 1.00 55.22 C ATOM 461 NE1 TRP A 34 15.284 -34.928 -31.809 1.00 22.22 N ATOM 462 CE2 TRP A 34 16.491 -35.209 -32.391 1.00 1.31 C ATOM 463 CE3 TRP A 34 18.197 -34.038 -33.636 1.00 20.21 C ATOM 464 CZ2 TRP A 34 17.202 -36.405 -32.456 1.00 51.34 C ATOM 465 CZ3 TRP A 34 18.901 -35.225 -33.699 1.00 41.34 C ATOM 466 CH2 TRP A 34 18.403 -36.395 -33.113 1.00 64.00 C ATOM 0 H TRP A 34 13.788 -31.028 -32.333 1.00 33.05 H new ATOM 0 HA TRP A 34 16.350 -30.919 -31.107 1.00 31.33 H new ATOM 0 HB2 TRP A 34 15.329 -31.390 -33.925 1.00 2.20 H new ATOM 0 HB3 TRP A 34 17.044 -31.367 -33.566 1.00 2.20 H new ATOM 0 HD1 TRP A 34 14.098 -33.105 -31.655 1.00 52.20 H new ATOM 0 HE1 TRP A 34 14.698 -35.596 -31.309 1.00 22.22 H new ATOM 0 HE3 TRP A 34 18.589 -33.142 -34.093 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 16.819 -37.308 -32.004 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 19.852 -35.251 -34.209 1.00 41.34 H new ATOM 0 HH2 TRP A 34 18.977 -37.307 -33.181 1.00 64.00 H new ATOM 477 N GLU A 35 15.423 -28.358 -32.877 1.00 40.34 N ATOM 478 CA GLU A 35 15.785 -27.005 -33.279 1.00 41.11 C ATOM 479 C GLU A 35 15.763 -26.057 -32.084 1.00 42.14 C ATOM 480 O GLU A 35 16.539 -25.103 -32.019 1.00 14.04 O ATOM 481 CB GLU A 35 14.831 -26.498 -34.363 1.00 52.12 C ATOM 482 CG GLU A 35 13.457 -26.120 -33.836 1.00 23.45 C ATOM 483 CD GLU A 35 12.354 -26.382 -34.844 1.00 60.13 C ATOM 484 OE1 GLU A 35 12.645 -26.365 -36.058 1.00 13.23 O1- ATOM 485 OE2 GLU A 35 11.201 -26.603 -34.418 1.00 12.51 O ATOM 0 H GLU A 35 14.440 -28.591 -33.018 1.00 40.34 H new ATOM 0 HA GLU A 35 16.798 -27.033 -33.680 1.00 41.11 H new ATOM 0 HB2 GLU A 35 15.276 -25.630 -34.850 1.00 52.12 H new ATOM 0 HB3 GLU A 35 14.719 -27.268 -35.126 1.00 52.12 H new ATOM 0 HG2 GLU A 35 13.253 -26.683 -32.925 1.00 23.45 H new ATOM 0 HG3 GLU A 35 13.453 -25.064 -33.565 1.00 23.45 H new ATOM 492 N MET A 36 14.869 -26.327 -31.139 1.00 33.20 N ATOM 493 CA MET A 36 14.746 -25.499 -29.944 1.00 3.31 C ATOM 494 C MET A 36 13.718 -26.086 -28.980 1.00 44.42 C ATOM 495 O MET A 36 12.539 -26.203 -29.311 1.00 13.52 O ATOM 496 CB MET A 36 14.348 -24.072 -30.326 1.00 25.43 C ATOM 497 CG MET A 36 13.089 -23.998 -31.175 1.00 51.42 C ATOM 498 SD MET A 36 11.671 -23.359 -30.263 1.00 3.53 S ATOM 499 CE MET A 36 10.370 -24.433 -30.864 1.00 51.10 C ATOM 0 H MET A 36 14.219 -27.112 -31.177 1.00 33.20 H new ATOM 0 HA MET A 36 15.715 -25.477 -29.445 1.00 3.31 H new ATOM 0 HB2 MET A 36 14.198 -23.490 -29.417 1.00 25.43 H new ATOM 0 HB3 MET A 36 15.171 -23.607 -30.870 1.00 25.43 H new ATOM 0 HG2 MET A 36 13.276 -23.362 -32.040 1.00 51.42 H new ATOM 0 HG3 MET A 36 12.853 -24.992 -31.555 1.00 51.42 H new ATOM 0 HE1 MET A 36 9.415 -23.909 -30.818 1.00 51.10 H new ATOM 0 HE2 MET A 36 10.580 -24.716 -31.895 1.00 51.10 H new ATOM 0 HE3 MET A 36 10.322 -25.328 -30.244 1.00 51.10 H new ATOM 509 N MET A 37 14.175 -26.452 -27.787 1.00 71.20 N ATOM 510 CA MET A 37 13.295 -27.024 -26.776 1.00 3.25 C ATOM 511 C MET A 37 13.093 -26.053 -25.617 1.00 23.34 C ATOM 512 O MET A 37 14.016 -25.792 -24.845 1.00 74.32 O ATOM 513 CB MET A 37 13.870 -28.343 -26.256 1.00 11.53 C ATOM 514 CG MET A 37 12.924 -29.101 -25.340 1.00 13.30 C ATOM 515 SD MET A 37 13.775 -30.304 -24.301 1.00 24.21 S ATOM 516 CE MET A 37 14.243 -31.532 -25.519 1.00 55.23 C ATOM 0 H MET A 37 15.149 -26.363 -27.497 1.00 71.20 H new ATOM 0 HA MET A 37 12.327 -27.215 -27.240 1.00 3.25 H new ATOM 0 HB2 MET A 37 14.126 -28.977 -27.105 1.00 11.53 H new ATOM 0 HB3 MET A 37 14.796 -28.139 -25.719 1.00 11.53 H new ATOM 0 HG2 MET A 37 12.392 -28.391 -24.706 1.00 13.30 H new ATOM 0 HG3 MET A 37 12.174 -29.614 -25.943 1.00 13.30 H new ATOM 0 HE1 MET A 37 14.780 -32.344 -25.029 1.00 55.23 H new ATOM 0 HE2 MET A 37 13.348 -31.927 -26.000 1.00 55.23 H new ATOM 0 HE3 MET A 37 14.886 -31.073 -26.270 1.00 55.23 H new ATOM 526 N VAL A 38 11.881 -25.519 -25.501 1.00 42.54 N ATOM 527 CA VAL A 38 11.559 -24.577 -24.437 1.00 13.22 C ATOM 528 C VAL A 38 10.743 -25.248 -23.338 1.00 44.13 C ATOM 529 O VAL A 38 10.058 -26.242 -23.577 1.00 72.31 O ATOM 530 CB VAL A 38 10.775 -23.367 -24.977 1.00 4.42 C ATOM 531 CG1 VAL A 38 11.634 -22.559 -25.938 1.00 2.14 C ATOM 532 CG2 VAL A 38 9.490 -23.824 -25.652 1.00 70.50 C ATOM 0 H VAL A 38 11.106 -25.723 -26.132 1.00 42.54 H new ATOM 0 HA VAL A 38 12.506 -24.231 -24.023 1.00 13.22 H new ATOM 0 HB VAL A 38 10.509 -22.724 -24.138 1.00 4.42 H new ATOM 0 HG11 VAL A 38 11.063 -21.708 -26.309 1.00 2.14 H new ATOM 0 HG12 VAL A 38 12.523 -22.201 -25.418 1.00 2.14 H new ATOM 0 HG13 VAL A 38 11.933 -23.189 -26.776 1.00 2.14 H new ATOM 0 HG21 VAL A 38 8.948 -22.956 -26.028 1.00 70.50 H new ATOM 0 HG22 VAL A 38 9.731 -24.489 -26.482 1.00 70.50 H new ATOM 0 HG23 VAL A 38 8.869 -24.355 -24.931 1.00 70.50 H new ATOM 542 N GLY A 39 10.821 -24.698 -22.130 1.00 31.04 N ATOM 543 CA GLY A 39 10.084 -25.256 -21.011 1.00 30.31 C ATOM 544 C GLY A 39 10.193 -24.404 -19.762 1.00 42.01 C ATOM 545 O GLY A 39 10.514 -24.906 -18.686 1.00 72.02 O ATOM 0 H GLY A 39 11.382 -23.876 -21.906 1.00 31.04 H new ATOM 0 HA2 GLY A 39 9.034 -25.359 -21.286 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.457 -26.258 -20.797 1.00 30.31 H new ATOM 549 N ASN A 40 9.927 -23.109 -19.906 1.00 11.25 N ATOM 550 CA ASN A 40 9.999 -22.185 -18.781 1.00 54.44 C ATOM 551 C ASN A 40 8.656 -21.496 -18.556 1.00 3.04 C ATOM 552 O ASN A 40 7.766 -21.553 -19.406 1.00 62.31 O ATOM 553 CB ASN A 40 11.088 -21.137 -19.022 1.00 63.10 C ATOM 554 CG ASN A 40 12.483 -21.697 -18.820 1.00 1.14 C ATOM 555 OD1 ASN A 40 12.728 -22.459 -17.884 1.00 71.25 O ATOM 556 ND2 ASN A 40 13.405 -21.320 -19.699 1.00 2.43 N ATOM 0 H ASN A 40 9.660 -22.677 -20.790 1.00 11.25 H new ATOM 0 HA ASN A 40 10.248 -22.759 -17.888 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.998 -20.750 -20.037 1.00 63.10 H new ATOM 0 HB3 ASN A 40 10.935 -20.296 -18.346 1.00 63.10 H new ATOM 0 HD21 ASN A 40 14.362 -21.664 -19.614 1.00 2.43 H new ATOM 0 HD22 ASN A 40 13.156 -20.687 -20.459 1.00 2.43 H new ATOM 563 N CYS A 41 8.518 -20.843 -17.407 1.00 51.42 N ATOM 564 CA CYS A 41 7.284 -20.143 -17.070 1.00 20.30 C ATOM 565 C CYS A 41 7.556 -18.667 -16.788 1.00 31.30 C ATOM 566 O CYS A 41 8.459 -18.327 -16.026 1.00 40.32 O ATOM 567 CB CYS A 41 6.621 -20.791 -15.852 1.00 0.44 C ATOM 568 SG CYS A 41 6.498 -22.605 -15.951 1.00 55.12 S ATOM 0 H CYS A 41 9.245 -20.784 -16.694 1.00 51.42 H new ATOM 0 HA CYS A 41 6.610 -20.215 -17.924 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.186 -20.524 -14.959 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.620 -20.376 -15.732 1.00 0.44 H new ATOM 573 N MET A 42 6.769 -17.797 -17.412 1.00 53.30 N ATOM 574 CA MET A 42 6.923 -16.358 -17.228 1.00 21.52 C ATOM 575 C MET A 42 5.652 -15.743 -16.653 1.00 20.43 C ATOM 576 O MET A 42 4.597 -16.380 -16.630 1.00 34.13 O ATOM 577 CB MET A 42 7.272 -15.688 -18.558 1.00 53.43 C ATOM 578 CG MET A 42 8.735 -15.824 -18.943 1.00 41.14 C ATOM 579 SD MET A 42 8.982 -15.887 -20.728 1.00 53.01 S ATOM 580 CE MET A 42 8.525 -17.584 -21.074 1.00 72.33 C ATOM 0 H MET A 42 6.018 -18.063 -18.049 1.00 53.30 H new ATOM 0 HA MET A 42 7.736 -16.192 -16.521 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.656 -16.121 -19.346 1.00 53.43 H new ATOM 0 HB3 MET A 42 7.017 -14.630 -18.500 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.294 -14.983 -18.532 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.143 -16.729 -18.492 1.00 41.14 H new ATOM 0 HE1 MET A 42 8.129 -17.655 -22.087 1.00 72.33 H new ATOM 0 HE2 MET A 42 9.403 -18.223 -20.982 1.00 72.33 H new ATOM 0 HE3 MET A 42 7.764 -17.908 -20.364 1.00 72.33 H new ATOM 590 N CYS A 43 5.757 -14.503 -16.188 1.00 74.21 N ATOM 591 CA CYS A 43 4.616 -13.803 -15.612 1.00 60.30 C ATOM 592 C CYS A 43 3.596 -13.446 -16.688 1.00 73.54 C ATOM 593 O CYS A 43 3.959 -13.104 -17.813 1.00 71.21 O ATOM 594 CB CYS A 43 5.080 -12.534 -14.893 1.00 43.12 C ATOM 595 SG CYS A 43 5.983 -12.845 -13.342 1.00 54.10 S ATOM 0 H CYS A 43 6.622 -13.962 -16.199 1.00 74.21 H new ATOM 0 HA CYS A 43 4.140 -14.468 -14.892 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.720 -11.962 -15.565 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.210 -11.914 -14.676 1.00 43.12 H new ATOM 600 N GLY A 44 2.317 -13.531 -16.335 1.00 14.33 N ATOM 601 CA GLY A 44 1.263 -13.214 -17.282 1.00 44.32 C ATOM 602 C GLY A 44 0.005 -12.711 -16.602 1.00 23.01 C ATOM 603 O GLY A 44 -0.158 -12.825 -15.387 1.00 4.13 O ATOM 0 H GLY A 44 1.992 -13.814 -15.411 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.622 -12.458 -17.981 1.00 44.32 H new ATOM 0 HA3 GLY A 44 1.026 -14.102 -17.868 1.00 44.32 H new ATOM 607 N PRO A 45 -0.912 -12.137 -17.396 1.00 71.13 N ATOM 608 CA PRO A 45 -2.178 -11.602 -16.885 1.00 61.02 C ATOM 609 C PRO A 45 -3.126 -12.702 -16.419 1.00 2.25 C ATOM 610 O PRO A 45 -3.306 -13.711 -17.101 1.00 13.31 O ATOM 611 CB PRO A 45 -2.764 -10.867 -18.092 1.00 31.32 C ATOM 612 CG PRO A 45 -2.162 -11.540 -19.277 1.00 74.25 C ATOM 613 CD PRO A 45 -0.784 -11.968 -18.853 1.00 54.25 C ATOM 0 HA PRO A 45 -2.030 -10.966 -16.012 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.852 -10.937 -18.108 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.513 -9.807 -18.069 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.760 -12.398 -19.584 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.115 -10.862 -20.129 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.484 -12.896 -19.340 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.035 -11.218 -19.106 1.00 54.25 H new ATOM 621 N LYS A 46 -3.730 -12.501 -15.254 1.00 25.15 N ATOM 622 CA LYS A 46 -4.663 -13.474 -14.696 1.00 20.42 C ATOM 623 C LYS A 46 -6.105 -13.012 -14.878 1.00 33.01 C ATOM 624 O LYS A 46 -6.392 -11.816 -14.850 1.00 11.24 O ATOM 625 CB LYS A 46 -4.371 -13.696 -13.210 1.00 1.45 C ATOM 626 CG LYS A 46 -5.419 -14.541 -12.505 1.00 72.24 C ATOM 627 CD LYS A 46 -6.461 -13.675 -11.817 1.00 12.44 C ATOM 628 CE LYS A 46 -6.079 -13.384 -10.374 1.00 44.42 C ATOM 629 NZ LYS A 46 -6.475 -14.491 -9.461 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.591 -11.672 -14.676 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.532 -14.415 -15.231 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -3.399 -14.177 -13.107 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -4.302 -12.728 -12.713 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -5.907 -15.195 -13.228 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -4.935 -15.184 -11.770 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -6.573 -12.737 -12.361 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -7.428 -14.177 -11.844 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -5.002 -13.227 -10.308 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -6.557 -12.459 -10.051 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -6.197 -14.254 -8.487 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -7.505 -14.625 -9.504 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -5.999 -15.369 -9.753 1.00 24.24 H new ATOM 643 N ALA A 47 -7.009 -13.969 -15.065 1.00 22.23 N ATOM 644 CA ALA A 47 -8.421 -13.660 -15.248 1.00 31.14 C ATOM 645 C ALA A 47 -9.040 -13.137 -13.957 1.00 12.32 C ATOM 646 O ALA A 47 -10.209 -12.750 -13.931 1.00 44.13 O ATOM 647 CB ALA A 47 -9.171 -14.892 -15.736 1.00 35.23 C ATOM 0 H ALA A 47 -6.788 -14.964 -15.094 1.00 22.23 H new ATOM 0 HA ALA A 47 -8.502 -12.877 -16.001 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -10.225 -14.648 -15.869 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -8.752 -15.220 -16.687 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -9.074 -15.692 -15.002 1.00 35.23 H new