USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=9 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 Single : A 5 MET CE :methyl -152:sc= -0.253 (180deg=-2.18) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 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= -0.0665 X(o=-0.067,f=-0.0086) USER MOD Single : A 15 ASN :FLIP amide:sc= -1.01 F(o=-2.4,f=-1) USER MOD Single : A 16 HIS : no HD1:sc= -0.204 X(o=-0.2,f=-0.014) USER MOD Single : A 17 ASN : amide:sc= -0.742 X(o=-0.74,f=-1.2) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -18:sc= 0.453! USER MOD Single : A 27 ASN : amide:sc= -0.103 X(o=-0.1,f=-0.075) USER MOD Single : A 36 MET CE :methyl 147:sc= -0.134 (180deg=-1.27) USER MOD Single : A 37 MET CE :methyl -122:sc= 0 (180deg=-0.0345) USER MOD Single : A 40 ASN : amide:sc= -0.14 K(o=-0.14,f=-2.9!) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 5.414 -3.752 -4.751 1.00 43.42 N ATOM 35 CA GLU A 3 6.246 -3.608 -5.940 1.00 42.31 C ATOM 36 C GLU A 3 6.423 -4.949 -6.646 1.00 32.55 C ATOM 37 O GLU A 3 7.214 -5.789 -6.219 1.00 3.34 O ATOM 38 CB GLU A 3 7.614 -3.032 -5.565 1.00 44.03 C ATOM 39 CG GLU A 3 7.606 -1.526 -5.364 1.00 44.43 C ATOM 40 CD GLU A 3 7.189 -1.128 -3.961 1.00 14.00 C ATOM 41 OE1 GLU A 3 7.476 -1.896 -3.018 1.00 60.41 O ATOM 42 OE2 GLU A 3 6.578 -0.051 -3.806 1.00 34.25 O1- ATOM 0 HA GLU A 3 5.745 -2.921 -6.622 1.00 42.31 H new ATOM 0 HB2 GLU A 3 7.962 -3.510 -4.649 1.00 44.03 H new ATOM 0 HB3 GLU A 3 8.331 -3.282 -6.347 1.00 44.03 H new ATOM 0 HG2 GLU A 3 8.601 -1.130 -5.570 1.00 44.43 H new ATOM 0 HG3 GLU A 3 6.926 -1.070 -6.084 1.00 44.43 H new ATOM 49 N CYS A 4 5.679 -5.142 -7.731 1.00 44.43 N ATOM 50 CA CYS A 4 5.751 -6.380 -8.497 1.00 43.44 C ATOM 51 C CYS A 4 6.253 -6.115 -9.913 1.00 13.12 C ATOM 52 O CYS A 4 6.656 -4.999 -10.240 1.00 11.42 O ATOM 53 CB CYS A 4 4.377 -7.053 -8.549 1.00 71.32 C ATOM 54 SG CYS A 4 3.081 -6.036 -9.328 1.00 14.43 S ATOM 0 H CYS A 4 5.020 -4.456 -8.099 1.00 44.43 H new ATOM 0 HA CYS A 4 6.456 -7.046 -7.999 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.465 -7.992 -9.095 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.068 -7.302 -7.534 1.00 71.32 H new ATOM 59 N MET A 5 6.225 -7.148 -10.749 1.00 53.43 N ATOM 60 CA MET A 5 6.676 -7.026 -12.129 1.00 64.25 C ATOM 61 C MET A 5 5.538 -7.320 -13.102 1.00 74.04 C ATOM 62 O MET A 5 4.515 -7.889 -12.722 1.00 44.04 O ATOM 63 CB MET A 5 7.845 -7.978 -12.393 1.00 61.24 C ATOM 64 CG MET A 5 8.951 -7.885 -11.354 1.00 34.21 C ATOM 65 SD MET A 5 10.308 -9.026 -11.680 1.00 40.45 S ATOM 66 CE MET A 5 9.500 -10.601 -11.404 1.00 11.32 C ATOM 0 H MET A 5 5.895 -8.079 -10.494 1.00 53.43 H new ATOM 0 HA MET A 5 7.009 -6.000 -12.285 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.470 -9.001 -12.422 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.263 -7.763 -13.377 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.336 -6.866 -11.330 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.536 -8.093 -10.368 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.236 -11.335 -11.077 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.734 -10.488 -10.637 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.037 -10.940 -12.331 1.00 11.32 H new ATOM 76 N THR A 6 5.722 -6.925 -14.358 1.00 41.24 N ATOM 77 CA THR A 6 4.710 -7.144 -15.383 1.00 50.54 C ATOM 78 C THR A 6 4.969 -8.440 -16.144 1.00 3.51 C ATOM 79 O THR A 6 5.954 -9.134 -15.889 1.00 45.04 O ATOM 80 CB THR A 6 4.663 -5.975 -16.385 1.00 32.04 C ATOM 81 OG1 THR A 6 5.867 -5.945 -17.160 1.00 72.12 O ATOM 82 CG2 THR A 6 4.487 -4.648 -15.661 1.00 74.52 C ATOM 0 H THR A 6 6.563 -6.452 -14.689 1.00 41.24 H new ATOM 0 HA THR A 6 3.751 -7.212 -14.870 1.00 50.54 H new ATOM 0 HB THR A 6 3.810 -6.126 -17.046 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.828 -5.200 -17.796 1.00 72.12 H new ATOM 0 HG21 THR A 6 4.457 -3.837 -16.389 1.00 74.52 H new ATOM 0 HG22 THR A 6 3.555 -4.663 -15.095 1.00 74.52 H new ATOM 0 HG23 THR A 6 5.323 -4.492 -14.979 1.00 74.52 H new ATOM 90 N ASP A 7 4.081 -8.759 -17.079 1.00 50.52 N ATOM 91 CA ASP A 7 4.215 -9.972 -17.879 1.00 45.45 C ATOM 92 C ASP A 7 5.420 -9.877 -18.810 1.00 74.12 C ATOM 93 O ASP A 7 5.808 -8.788 -19.230 1.00 42.33 O ATOM 94 CB ASP A 7 2.943 -10.214 -18.692 1.00 52.12 C ATOM 95 CG ASP A 7 2.741 -9.174 -19.776 1.00 45.04 C ATOM 96 OD1 ASP A 7 3.335 -9.328 -20.864 1.00 72.44 O1- ATOM 97 OD2 ASP A 7 1.989 -8.207 -19.536 1.00 31.12 O ATOM 0 H ASP A 7 3.261 -8.195 -17.302 1.00 50.52 H new ATOM 0 HA ASP A 7 4.368 -10.812 -17.201 1.00 45.45 H new ATOM 0 HB2 ASP A 7 2.989 -11.204 -19.146 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.082 -10.210 -18.024 1.00 52.12 H new ATOM 102 N GLY A 8 6.006 -11.028 -19.129 1.00 25.13 N ATOM 103 CA GLY A 8 7.162 -11.052 -20.007 1.00 32.31 C ATOM 104 C GLY A 8 8.453 -11.317 -19.260 1.00 51.44 C ATOM 105 O GLY A 8 9.452 -11.722 -19.854 1.00 71.21 O ATOM 0 H GLY A 8 5.701 -11.943 -18.796 1.00 25.13 H new ATOM 0 HA2 GLY A 8 7.021 -11.821 -20.767 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.237 -10.098 -20.529 1.00 32.31 H new ATOM 109 N THR A 9 8.435 -11.087 -17.951 1.00 2.55 N ATOM 110 CA THR A 9 9.614 -11.301 -17.121 1.00 54.50 C ATOM 111 C THR A 9 9.619 -12.702 -16.522 1.00 5.11 C ATOM 112 O THR A 9 8.680 -13.096 -15.830 1.00 64.31 O ATOM 113 CB THR A 9 9.694 -10.268 -15.981 1.00 71.32 C ATOM 114 OG1 THR A 9 9.769 -8.945 -16.524 1.00 70.11 O ATOM 115 CG2 THR A 9 10.906 -10.528 -15.099 1.00 54.00 C ATOM 0 H THR A 9 7.617 -10.752 -17.443 1.00 2.55 H new ATOM 0 HA THR A 9 10.482 -11.183 -17.770 1.00 54.50 H new ATOM 0 HB THR A 9 8.795 -10.361 -15.372 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.818 -8.294 -15.793 1.00 70.11 H new ATOM 0 HG21 THR A 9 10.941 -9.786 -14.301 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.833 -11.525 -14.664 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.814 -10.460 -15.699 1.00 54.00 H new ATOM 123 N VAL A 10 10.682 -13.453 -16.791 1.00 35.44 N ATOM 124 CA VAL A 10 10.809 -14.812 -16.277 1.00 45.31 C ATOM 125 C VAL A 10 10.592 -14.850 -14.769 1.00 44.22 C ATOM 126 O VAL A 10 11.011 -13.946 -14.046 1.00 62.21 O ATOM 127 CB VAL A 10 12.192 -15.407 -16.601 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.316 -16.811 -16.030 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.432 -15.410 -18.103 1.00 51.34 C ATOM 0 H VAL A 10 11.468 -13.143 -17.362 1.00 35.44 H new ATOM 0 HA VAL A 10 10.041 -15.410 -16.767 1.00 45.31 H new ATOM 0 HB VAL A 10 12.955 -14.783 -16.136 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.300 -17.215 -16.269 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.191 -16.776 -14.948 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.546 -17.449 -16.464 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.414 -15.834 -18.314 1.00 51.34 H new ATOM 0 HG22 VAL A 10 11.665 -16.010 -18.593 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.389 -14.388 -18.480 1.00 51.34 H new ATOM 139 N CYS A 11 9.934 -15.905 -14.299 1.00 12.15 N ATOM 140 CA CYS A 11 9.659 -16.064 -12.875 1.00 30.32 C ATOM 141 C CYS A 11 9.745 -17.531 -12.465 1.00 10.33 C ATOM 142 O CYS A 11 9.558 -18.428 -13.288 1.00 15.02 O ATOM 143 CB CYS A 11 8.275 -15.508 -12.536 1.00 15.03 C ATOM 144 SG CYS A 11 6.898 -16.427 -13.295 1.00 63.14 S ATOM 0 H CYS A 11 9.581 -16.663 -14.883 1.00 12.15 H new ATOM 0 HA CYS A 11 10.413 -15.505 -12.320 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.148 -15.513 -11.453 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.224 -14.468 -12.858 1.00 15.03 H new ATOM 149 N TYR A 12 10.027 -17.767 -11.190 1.00 44.13 N ATOM 150 CA TYR A 12 10.139 -19.125 -10.671 1.00 0.11 C ATOM 151 C TYR A 12 9.340 -19.283 -9.380 1.00 74.21 C ATOM 152 O TYR A 12 9.464 -18.478 -8.457 1.00 1.51 O ATOM 153 CB TYR A 12 11.606 -19.478 -10.420 1.00 24.32 C ATOM 154 CG TYR A 12 12.246 -20.247 -11.555 1.00 0.02 C ATOM 155 CD1 TYR A 12 12.205 -21.636 -11.590 1.00 65.24 C ATOM 156 CD2 TYR A 12 12.890 -19.584 -12.592 1.00 53.52 C ATOM 157 CE1 TYR A 12 12.789 -22.341 -12.624 1.00 72.31 C ATOM 158 CE2 TYR A 12 13.475 -20.282 -13.631 1.00 2.34 C ATOM 159 CZ TYR A 12 13.422 -21.660 -13.642 1.00 4.11 C ATOM 160 OH TYR A 12 14.004 -22.360 -14.674 1.00 13.10 O ATOM 0 H TYR A 12 10.182 -17.036 -10.496 1.00 44.13 H new ATOM 0 HA TYR A 12 9.730 -19.806 -11.417 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.168 -18.560 -10.252 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.678 -20.068 -9.506 1.00 24.32 H new ATOM 0 HD1 TYR A 12 11.708 -22.173 -10.795 1.00 65.24 H new ATOM 0 HD2 TYR A 12 12.934 -18.505 -12.586 1.00 53.52 H new ATOM 0 HE1 TYR A 12 12.750 -23.420 -12.635 1.00 72.31 H new ATOM 0 HE2 TYR A 12 13.971 -19.751 -14.430 1.00 2.34 H new ATOM 0 HH TYR A 12 14.407 -21.732 -15.309 1.00 13.10 H new ATOM 170 N ILE A 13 8.519 -20.326 -9.324 1.00 52.31 N ATOM 171 CA ILE A 13 7.700 -20.592 -8.148 1.00 74.23 C ATOM 172 C ILE A 13 8.567 -20.827 -6.916 1.00 32.24 C ATOM 173 O ILE A 13 8.113 -20.666 -5.784 1.00 73.10 O ATOM 174 CB ILE A 13 6.789 -21.815 -8.362 1.00 40.51 C ATOM 175 CG1 ILE A 13 6.008 -21.675 -9.670 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.836 -21.978 -7.186 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.168 -20.419 -9.741 1.00 42.45 C ATOM 0 H ILE A 13 8.403 -21.001 -10.080 1.00 52.31 H new ATOM 0 HA ILE A 13 7.079 -19.710 -7.989 1.00 74.23 H new ATOM 0 HB ILE A 13 7.413 -22.706 -8.427 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.709 -21.681 -10.505 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.360 -22.543 -9.791 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.199 -22.847 -7.352 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.409 -22.118 -6.270 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.217 -21.086 -7.093 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.642 -20.386 -10.695 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.443 -20.420 -8.927 1.00 42.45 H new ATOM 0 HD13 ILE A 13 5.813 -19.545 -9.652 1.00 42.45 H new ATOM 189 N HIS A 14 9.820 -21.208 -7.146 1.00 72.23 N ATOM 190 CA HIS A 14 10.753 -21.464 -6.054 1.00 63.03 C ATOM 191 C HIS A 14 11.845 -20.398 -6.012 1.00 52.10 C ATOM 192 O HIS A 14 12.990 -20.684 -5.665 1.00 74.11 O ATOM 193 CB HIS A 14 11.381 -22.849 -6.205 1.00 43.14 C ATOM 194 CG HIS A 14 11.753 -23.484 -4.900 1.00 25.13 C ATOM 195 ND1 HIS A 14 13.012 -23.980 -4.636 1.00 72.34 N ATOM 196 CD2 HIS A 14 11.022 -23.700 -3.781 1.00 61.22 C ATOM 197 CE1 HIS A 14 13.040 -24.476 -3.412 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.845 -24.318 -2.871 1.00 60.40 N ATOM 0 H HIS A 14 10.212 -21.346 -8.077 1.00 72.23 H new ATOM 0 HA HIS A 14 10.197 -21.427 -5.117 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.682 -23.500 -6.730 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.272 -22.769 -6.828 1.00 43.14 H new ATOM 0 HD2 HIS A 14 9.986 -23.436 -3.632 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.894 -24.933 -2.935 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.577 -24.608 -1.930 1.00 60.40 H new ATOM 206 N ASN A 15 11.481 -19.170 -6.369 1.00 40.24 N ATOM 207 CA ASN A 15 12.431 -18.064 -6.374 1.00 62.35 C ATOM 208 C ASN A 15 11.912 -16.899 -5.536 1.00 0.52 C ATOM 209 O ASN A 15 12.429 -15.784 -5.616 1.00 14.32 O ATOM 210 CB ASN A 15 12.696 -17.598 -7.806 1.00 12.34 C ATOM 211 CG ASN A 15 13.916 -18.261 -8.415 1.00 21.33 C ATOM 212 OD1 ASN A 15 13.919 -19.589 -8.434 1.00 12.12 O flip ATOM 213 ND2 ASN A 15 14.845 -17.588 -8.860 1.00 4.23 N flip ATOM 0 H ASN A 15 10.536 -18.917 -6.658 1.00 40.24 H new ATOM 0 HA ASN A 15 13.365 -18.417 -5.936 1.00 62.35 H new ATOM 0 HB2 ASN A 15 11.823 -17.814 -8.422 1.00 12.34 H new ATOM 0 HB3 ASN A 15 12.832 -16.517 -7.814 1.00 12.34 H new ATOM 0 HD21 ASN A 15 14.800 -16.570 -8.824 1.00 4.23 H new ATOM 0 HD22 ASN A 15 15.660 -18.048 -9.264 1.00 4.23 H new ATOM 220 N HIS A 16 10.886 -17.165 -4.733 1.00 21.53 N ATOM 221 CA HIS A 16 10.298 -16.139 -3.879 1.00 5.04 C ATOM 222 C HIS A 16 9.947 -14.894 -4.688 1.00 15.21 C ATOM 223 O HIS A 16 9.972 -13.779 -4.171 1.00 64.14 O ATOM 224 CB HIS A 16 11.261 -15.772 -2.750 1.00 42.54 C ATOM 225 CG HIS A 16 10.573 -15.273 -1.516 1.00 41.41 C ATOM 226 ND1 HIS A 16 11.110 -14.303 -0.696 1.00 35.22 N ATOM 227 CD2 HIS A 16 9.385 -15.613 -0.965 1.00 2.23 C ATOM 228 CE1 HIS A 16 10.283 -14.071 0.308 1.00 40.44 C ATOM 229 NE2 HIS A 16 9.227 -14.852 0.167 1.00 23.44 N ATOM 0 H HIS A 16 10.445 -18.082 -4.656 1.00 21.53 H new ATOM 0 HA HIS A 16 9.381 -16.542 -3.448 1.00 5.04 H new ATOM 0 HB2 HIS A 16 11.859 -16.647 -2.494 1.00 42.54 H new ATOM 0 HB3 HIS A 16 11.951 -15.007 -3.106 1.00 42.54 H new ATOM 0 HD2 HIS A 16 8.690 -16.347 -1.345 1.00 2.23 H new ATOM 0 HE1 HIS A 16 10.443 -13.363 1.108 1.00 40.44 H new ATOM 0 HE2 HIS A 16 8.425 -14.884 0.796 1.00 23.44 H new ATOM 237 N ASN A 17 9.620 -15.095 -5.961 1.00 3.14 N ATOM 238 CA ASN A 17 9.265 -13.988 -6.842 1.00 11.04 C ATOM 239 C ASN A 17 7.773 -13.680 -6.755 1.00 52.30 C ATOM 240 O ASN A 17 6.935 -14.572 -6.890 1.00 63.50 O ATOM 241 CB ASN A 17 9.645 -14.317 -8.287 1.00 51.01 C ATOM 242 CG ASN A 17 11.091 -13.980 -8.596 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.840 -14.813 -9.106 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.490 -12.751 -8.287 1.00 35.03 N ATOM 0 H ASN A 17 9.594 -16.013 -6.405 1.00 3.14 H new ATOM 0 HA ASN A 17 9.819 -13.107 -6.519 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.474 -15.378 -8.472 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.994 -13.766 -8.965 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.452 -12.466 -8.471 1.00 35.03 H new ATOM 0 HD22 ASN A 17 10.835 -12.093 -7.865 1.00 35.03 H new ATOM 251 N ASP A 18 7.449 -12.412 -6.528 1.00 51.43 N ATOM 252 CA ASP A 18 6.058 -11.986 -6.423 1.00 64.53 C ATOM 253 C ASP A 18 5.651 -11.159 -7.639 1.00 73.24 C ATOM 254 O ASP A 18 6.075 -10.012 -7.794 1.00 50.11 O ATOM 255 CB ASP A 18 5.846 -11.173 -5.145 1.00 73.32 C ATOM 256 CG ASP A 18 4.396 -11.160 -4.701 1.00 14.45 C ATOM 257 OD1 ASP A 18 3.676 -12.137 -4.997 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 3.982 -10.173 -4.058 1.00 55.02 O ATOM 0 H ASP A 18 8.130 -11.661 -6.413 1.00 51.43 H new ATOM 0 HA ASP A 18 5.432 -12.878 -6.385 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.463 -11.587 -4.348 1.00 73.32 H new ATOM 0 HB3 ASP A 18 6.182 -10.149 -5.309 1.00 73.32 H new ATOM 263 N CYS A 19 4.829 -11.748 -8.500 1.00 75.22 N ATOM 264 CA CYS A 19 4.365 -11.068 -9.703 1.00 73.43 C ATOM 265 C CYS A 19 2.865 -10.798 -9.631 1.00 20.43 C ATOM 266 O CYS A 19 2.078 -11.682 -9.293 1.00 74.30 O ATOM 267 CB CYS A 19 4.684 -11.906 -10.944 1.00 30.41 C ATOM 268 SG CYS A 19 6.222 -11.421 -11.792 1.00 52.10 S ATOM 0 H CYS A 19 4.470 -12.696 -8.387 1.00 75.22 H new ATOM 0 HA CYS A 19 4.886 -10.113 -9.774 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.757 -12.954 -10.653 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.854 -11.827 -11.646 1.00 30.41 H new ATOM 273 N CYS A 20 2.475 -9.568 -9.954 1.00 50.11 N ATOM 274 CA CYS A 20 1.070 -9.180 -9.927 1.00 31.34 C ATOM 275 C CYS A 20 0.219 -10.161 -10.728 1.00 20.44 C ATOM 276 O CYS A 20 -0.960 -10.359 -10.436 1.00 3.33 O ATOM 277 CB CYS A 20 0.900 -7.766 -10.485 1.00 2.50 C ATOM 278 SG CYS A 20 1.004 -6.453 -9.226 1.00 3.24 S ATOM 0 H CYS A 20 3.113 -8.824 -10.237 1.00 50.11 H new ATOM 0 HA CYS A 20 0.733 -9.198 -8.890 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.665 -7.591 -11.241 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.065 -7.698 -10.986 1.00 2.50 H new ATOM 283 N GLY A 21 0.826 -10.774 -11.740 1.00 4.05 N ATOM 284 CA GLY A 21 0.109 -11.725 -12.568 1.00 14.51 C ATOM 285 C GLY A 21 0.452 -13.163 -12.228 1.00 60.30 C ATOM 286 O GLY A 21 1.318 -13.420 -11.393 1.00 2.41 O ATOM 0 H GLY A 21 1.801 -10.629 -12.001 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.963 -11.572 -12.447 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.341 -11.537 -13.616 1.00 14.51 H new ATOM 290 N SER A 22 -0.231 -14.101 -12.876 1.00 34.21 N ATOM 291 CA SER A 22 0.003 -15.520 -12.634 1.00 13.24 C ATOM 292 C SER A 22 0.957 -16.099 -13.673 1.00 33.30 C ATOM 293 O SER A 22 0.872 -15.778 -14.859 1.00 11.40 O ATOM 294 CB SER A 22 -1.321 -16.288 -12.656 1.00 62.32 C ATOM 295 OG SER A 22 -1.735 -16.630 -11.345 1.00 63.51 O ATOM 0 H SER A 22 -0.950 -13.904 -13.572 1.00 34.21 H new ATOM 0 HA SER A 22 0.460 -15.625 -11.650 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.089 -15.681 -13.136 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.210 -17.193 -13.253 1.00 62.32 H new ATOM 0 HG SER A 22 -2.584 -17.118 -11.387 1.00 63.51 H new ATOM 301 N CYS A 23 1.866 -16.956 -13.221 1.00 2.02 N ATOM 302 CA CYS A 23 2.839 -17.581 -14.109 1.00 53.42 C ATOM 303 C CYS A 23 2.161 -18.582 -15.039 1.00 53.25 C ATOM 304 O CYS A 23 1.412 -19.452 -14.594 1.00 73.54 O ATOM 305 CB CYS A 23 3.928 -18.281 -13.295 1.00 75.30 C ATOM 306 SG CYS A 23 5.188 -17.155 -12.615 1.00 34.41 S ATOM 0 H CYS A 23 1.949 -17.234 -12.243 1.00 2.02 H new ATOM 0 HA CYS A 23 3.295 -16.799 -14.716 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.460 -18.824 -12.474 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.420 -19.021 -13.927 1.00 75.30 H new ATOM 311 N LEU A 24 2.428 -18.453 -16.334 1.00 23.14 N ATOM 312 CA LEU A 24 1.844 -19.346 -17.329 1.00 53.44 C ATOM 313 C LEU A 24 2.928 -20.138 -18.053 1.00 2.44 C ATOM 314 O LEU A 24 3.768 -19.568 -18.750 1.00 53.31 O ATOM 315 CB LEU A 24 1.020 -18.546 -18.340 1.00 12.13 C ATOM 316 CG LEU A 24 -0.290 -17.955 -17.819 1.00 65.41 C ATOM 317 CD1 LEU A 24 -0.989 -17.162 -18.912 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.200 -19.055 -17.291 1.00 1.12 C ATOM 0 H LEU A 24 3.045 -17.738 -16.720 1.00 23.14 H new ATOM 0 HA LEU A 24 1.191 -20.049 -16.812 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.638 -17.732 -18.719 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.792 -19.194 -19.187 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.059 -17.277 -16.997 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -1.920 -16.749 -18.523 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.342 -16.350 -19.243 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.208 -17.818 -19.754 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.128 -18.615 -16.924 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.424 -19.758 -18.093 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.701 -19.580 -16.477 1.00 1.12 H new ATOM 330 N CYS A 25 2.903 -21.456 -17.885 1.00 10.23 N ATOM 331 CA CYS A 25 3.882 -22.328 -18.523 1.00 73.45 C ATOM 332 C CYS A 25 3.442 -22.697 -19.937 1.00 14.21 C ATOM 333 O CYS A 25 2.314 -23.142 -20.151 1.00 1.11 O ATOM 334 CB CYS A 25 4.083 -23.597 -17.692 1.00 10.14 C ATOM 335 SG CYS A 25 4.333 -23.290 -15.915 1.00 23.30 S ATOM 0 H CYS A 25 2.215 -21.944 -17.312 1.00 10.23 H new ATOM 0 HA CYS A 25 4.827 -21.788 -18.585 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.215 -24.243 -17.819 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.944 -24.140 -18.081 1.00 10.14 H new ATOM 340 N SER A 26 4.340 -22.509 -20.898 1.00 61.13 N ATOM 341 CA SER A 26 4.044 -22.819 -22.292 1.00 53.35 C ATOM 342 C SER A 26 4.017 -24.327 -22.520 1.00 42.00 C ATOM 343 O SER A 26 4.949 -25.038 -22.150 1.00 34.25 O ATOM 344 CB SER A 26 5.082 -22.171 -23.211 1.00 42.23 C ATOM 345 OG SER A 26 6.148 -23.064 -23.485 1.00 32.23 O ATOM 0 H SER A 26 5.279 -22.144 -20.737 1.00 61.13 H new ATOM 0 HA SER A 26 3.059 -22.417 -22.527 1.00 53.35 H new ATOM 0 HB2 SER A 26 4.608 -21.869 -24.145 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.472 -21.267 -22.744 1.00 42.23 H new ATOM 0 HG SER A 26 6.148 -23.786 -22.823 1.00 32.23 H new ATOM 351 N ASN A 27 2.939 -24.807 -23.131 1.00 31.55 N ATOM 352 CA ASN A 27 2.788 -26.231 -23.409 1.00 65.22 C ATOM 353 C ASN A 27 2.592 -26.476 -24.902 1.00 62.51 C ATOM 354 O ASN A 27 1.963 -27.454 -25.303 1.00 34.41 O ATOM 355 CB ASN A 27 1.604 -26.801 -22.627 1.00 75.12 C ATOM 356 CG ASN A 27 0.450 -25.821 -22.528 1.00 35.42 C ATOM 357 OD1 ASN A 27 -0.433 -25.796 -23.386 1.00 52.13 O ATOM 358 ND2 ASN A 27 0.453 -25.008 -21.479 1.00 23.40 N ATOM 0 H ASN A 27 2.157 -24.231 -23.443 1.00 31.55 H new ATOM 0 HA ASN A 27 3.701 -26.737 -23.093 1.00 65.22 H new ATOM 0 HB2 ASN A 27 1.260 -27.716 -23.110 1.00 75.12 H new ATOM 0 HB3 ASN A 27 1.932 -27.074 -21.624 1.00 75.12 H new ATOM 0 HD21 ASN A 27 -0.297 -24.327 -21.359 1.00 23.40 H new ATOM 0 HD22 ASN A 27 1.205 -25.064 -20.793 1.00 23.40 H new ATOM 365 N GLY A 28 3.137 -25.581 -25.720 1.00 2.33 N ATOM 366 CA GLY A 28 3.011 -25.718 -27.160 1.00 41.52 C ATOM 367 C GLY A 28 3.442 -27.085 -27.651 1.00 61.33 C ATOM 368 O GLY A 28 3.994 -27.893 -26.902 1.00 15.32 O ATOM 0 H GLY A 28 3.663 -24.764 -25.412 1.00 2.33 H new ATOM 0 HA2 GLY A 28 1.975 -25.541 -27.450 1.00 41.52 H new ATOM 0 HA3 GLY A 28 3.614 -24.953 -27.649 1.00 41.52 H new ATOM 372 N PRO A 29 3.189 -27.363 -28.939 1.00 41.02 N ATOM 373 CA PRO A 29 3.546 -28.642 -29.558 1.00 51.22 C ATOM 374 C PRO A 29 5.054 -28.809 -29.717 1.00 63.10 C ATOM 375 O PRO A 29 5.741 -27.903 -30.188 1.00 3.53 O ATOM 376 CB PRO A 29 2.869 -28.575 -30.929 1.00 54.41 C ATOM 377 CG PRO A 29 2.745 -27.119 -31.218 1.00 21.41 C ATOM 378 CD PRO A 29 2.535 -26.448 -29.889 1.00 14.13 C ATOM 0 HA PRO A 29 3.228 -29.490 -28.951 1.00 51.22 H new ATOM 0 HB2 PRO A 29 3.464 -29.081 -31.690 1.00 54.41 H new ATOM 0 HB3 PRO A 29 1.893 -29.060 -30.913 1.00 54.41 H new ATOM 0 HG2 PRO A 29 3.642 -26.741 -31.708 1.00 21.41 H new ATOM 0 HG3 PRO A 29 1.909 -26.925 -31.890 1.00 21.41 H new ATOM 0 HD2 PRO A 29 2.984 -25.455 -29.865 1.00 14.13 H new ATOM 0 HD3 PRO A 29 1.476 -26.325 -29.664 1.00 14.13 H new ATOM 386 N ILE A 30 5.561 -29.972 -29.322 1.00 1.03 N ATOM 387 CA ILE A 30 6.987 -30.257 -29.423 1.00 72.23 C ATOM 388 C ILE A 30 7.253 -31.396 -30.400 1.00 24.03 C ATOM 389 O ILE A 30 6.887 -32.543 -30.145 1.00 12.53 O ATOM 390 CB ILE A 30 7.587 -30.620 -28.052 1.00 62.41 C ATOM 391 CG1 ILE A 30 7.342 -29.492 -27.047 1.00 43.43 C ATOM 392 CG2 ILE A 30 9.075 -30.907 -28.184 1.00 74.31 C ATOM 393 CD1 ILE A 30 7.616 -29.890 -25.614 1.00 21.22 C ATOM 0 H ILE A 30 5.006 -30.732 -28.929 1.00 1.03 H new ATOM 0 HA ILE A 30 7.465 -29.349 -29.790 1.00 72.23 H new ATOM 0 HB ILE A 30 7.095 -31.520 -27.684 1.00 62.41 H new ATOM 0 HG12 ILE A 30 7.973 -28.642 -27.306 1.00 43.43 H new ATOM 0 HG13 ILE A 30 6.308 -29.159 -27.132 1.00 43.43 H new ATOM 0 HG21 ILE A 30 9.484 -31.162 -27.207 1.00 74.31 H new ATOM 0 HG22 ILE A 30 9.225 -31.741 -28.869 1.00 74.31 H new ATOM 0 HG23 ILE A 30 9.583 -30.024 -28.571 1.00 74.31 H new ATOM 0 HD11 ILE A 30 7.421 -29.042 -24.957 1.00 21.22 H new ATOM 0 HD12 ILE A 30 6.967 -30.720 -25.336 1.00 21.22 H new ATOM 0 HD13 ILE A 30 8.658 -30.195 -25.514 1.00 21.22 H new ATOM 405 N ALA A 31 7.891 -31.072 -31.519 1.00 23.24 N ATOM 406 CA ALA A 31 8.210 -32.069 -32.534 1.00 22.04 C ATOM 407 C ALA A 31 9.716 -32.288 -32.635 1.00 72.14 C ATOM 408 O ALA A 31 10.172 -33.387 -32.954 1.00 23.52 O ATOM 409 CB ALA A 31 7.644 -31.649 -33.883 1.00 20.13 C ATOM 0 H ALA A 31 8.198 -30.126 -31.746 1.00 23.24 H new ATOM 0 HA ALA A 31 7.751 -33.012 -32.238 1.00 22.04 H new ATOM 0 HB1 ALA A 31 7.890 -32.403 -34.631 1.00 20.13 H new ATOM 0 HB2 ALA A 31 6.561 -31.551 -33.809 1.00 20.13 H new ATOM 0 HB3 ALA A 31 8.075 -30.692 -34.177 1.00 20.13 H new ATOM 415 N ARG A 32 10.482 -31.238 -32.361 1.00 62.12 N ATOM 416 CA ARG A 32 11.936 -31.316 -32.424 1.00 71.31 C ATOM 417 C ARG A 32 12.573 -30.495 -31.306 1.00 42.31 C ATOM 418 O ARG A 32 13.127 -29.419 -31.531 1.00 65.23 O ATOM 419 CB ARG A 32 12.437 -30.823 -33.782 1.00 15.41 C ATOM 420 CG ARG A 32 12.493 -31.911 -34.842 1.00 13.51 C ATOM 421 CD ARG A 32 13.633 -31.675 -35.822 1.00 70.12 C ATOM 422 NE ARG A 32 14.872 -32.309 -35.380 1.00 12.22 N ATOM 423 CZ ARG A 32 15.109 -33.612 -35.484 1.00 14.15 C ATOM 424 NH1 ARG A 32 14.195 -34.416 -36.011 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 16.262 -34.115 -35.061 1.00 14.44 N ATOM 0 H ARG A 32 10.120 -30.323 -32.093 1.00 62.12 H new ATOM 0 HA ARG A 32 12.224 -32.359 -32.296 1.00 71.31 H new ATOM 0 HB2 ARG A 32 11.786 -30.021 -34.131 1.00 15.41 H new ATOM 0 HB3 ARG A 32 13.432 -30.395 -33.659 1.00 15.41 H new ATOM 0 HG2 ARG A 32 12.619 -32.882 -34.363 1.00 13.51 H new ATOM 0 HG3 ARG A 32 11.547 -31.943 -35.383 1.00 13.51 H new ATOM 0 HD2 ARG A 32 13.356 -32.064 -36.802 1.00 70.12 H new ATOM 0 HD3 ARG A 32 13.795 -30.603 -35.939 1.00 70.12 H new ATOM 0 HE ARG A 32 15.595 -31.719 -34.969 1.00 12.22 H new ATOM 0 HH11 ARG A 32 13.307 -34.034 -36.338 1.00 73.00 H new ATOM 0 HH12 ARG A 32 14.380 -35.416 -36.090 1.00 73.00 H new ATOM 0 HH21 ARG A 32 16.968 -33.501 -34.655 1.00 14.44 H new ATOM 0 HH22 ARG A 32 16.442 -35.116 -35.142 1.00 14.44 H new ATOM 439 N PRO A 33 12.491 -31.013 -30.071 1.00 32.23 N ATOM 440 CA PRO A 33 13.054 -30.345 -28.894 1.00 2.14 C ATOM 441 C PRO A 33 14.578 -30.346 -28.900 1.00 14.55 C ATOM 442 O PRO A 33 15.212 -29.633 -28.121 1.00 74.31 O ATOM 443 CB PRO A 33 12.522 -31.178 -27.726 1.00 35.14 C ATOM 444 CG PRO A 33 12.268 -32.526 -28.307 1.00 24.00 C ATOM 445 CD PRO A 33 11.844 -32.290 -29.729 1.00 4.22 C ATOM 0 HA PRO A 33 12.772 -29.293 -28.848 1.00 2.14 H new ATOM 0 HB2 PRO A 33 13.246 -31.227 -26.913 1.00 35.14 H new ATOM 0 HB3 PRO A 33 11.610 -30.746 -27.315 1.00 35.14 H new ATOM 0 HG2 PRO A 33 13.164 -33.145 -28.265 1.00 24.00 H new ATOM 0 HG3 PRO A 33 11.492 -33.051 -27.750 1.00 24.00 H new ATOM 0 HD2 PRO A 33 12.173 -33.096 -30.385 1.00 4.22 H new ATOM 0 HD3 PRO A 33 10.760 -32.228 -29.820 1.00 4.22 H new ATOM 453 N TRP A 34 15.161 -31.149 -29.783 1.00 33.05 N ATOM 454 CA TRP A 34 16.612 -31.242 -29.890 1.00 31.33 C ATOM 455 C TRP A 34 17.203 -29.943 -30.427 1.00 21.13 C ATOM 456 O TRP A 34 18.347 -29.601 -30.128 1.00 23.32 O ATOM 457 CB TRP A 34 17.004 -32.408 -30.798 1.00 2.20 C ATOM 458 CG TRP A 34 17.006 -33.733 -30.096 1.00 14.43 C ATOM 459 CD1 TRP A 34 15.922 -34.402 -29.604 1.00 52.20 C ATOM 460 CD2 TRP A 34 18.148 -34.547 -29.807 1.00 55.22 C ATOM 461 NE1 TRP A 34 16.322 -35.583 -29.026 1.00 22.22 N ATOM 462 CE2 TRP A 34 17.682 -35.696 -29.138 1.00 1.31 C ATOM 463 CE3 TRP A 34 19.518 -34.418 -30.048 1.00 20.21 C ATOM 464 CZ2 TRP A 34 18.538 -36.707 -28.709 1.00 51.34 C ATOM 465 CZ3 TRP A 34 20.368 -35.422 -29.622 1.00 41.34 C ATOM 466 CH2 TRP A 34 19.876 -36.554 -28.959 1.00 64.00 C ATOM 0 H TRP A 34 14.651 -31.745 -30.435 1.00 33.05 H new ATOM 0 HA TRP A 34 17.014 -31.417 -28.892 1.00 31.33 H new ATOM 0 HB2 TRP A 34 16.313 -32.452 -31.640 1.00 2.20 H new ATOM 0 HB3 TRP A 34 17.996 -32.221 -31.209 1.00 2.20 H new ATOM 0 HD1 TRP A 34 14.901 -34.054 -29.661 1.00 52.20 H new ATOM 0 HE1 TRP A 34 15.705 -36.265 -28.585 1.00 22.22 H new ATOM 0 HE3 TRP A 34 19.907 -33.549 -30.558 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 18.161 -37.580 -28.198 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 21.429 -35.332 -29.803 1.00 41.34 H new ATOM 0 HH2 TRP A 34 20.565 -37.321 -28.639 1.00 64.00 H new ATOM 477 N GLU A 35 16.416 -29.223 -31.220 1.00 40.34 N ATOM 478 CA GLU A 35 16.863 -27.961 -31.798 1.00 41.11 C ATOM 479 C GLU A 35 16.232 -26.776 -31.073 1.00 42.14 C ATOM 480 O GLU A 35 16.836 -25.709 -30.962 1.00 14.04 O ATOM 481 CB GLU A 35 16.516 -27.906 -33.286 1.00 52.12 C ATOM 482 CG GLU A 35 15.022 -27.898 -33.563 1.00 23.45 C ATOM 483 CD GLU A 35 14.702 -27.756 -35.039 1.00 60.13 C ATOM 484 OE1 GLU A 35 15.172 -28.602 -35.831 1.00 12.51 O ATOM 485 OE2 GLU A 35 13.984 -26.802 -35.402 1.00 13.23 O1- ATOM 0 H GLU A 35 15.466 -29.492 -31.477 1.00 40.34 H new ATOM 0 HA GLU A 35 17.945 -27.901 -31.682 1.00 41.11 H new ATOM 0 HB2 GLU A 35 16.962 -27.012 -33.722 1.00 52.12 H new ATOM 0 HB3 GLU A 35 16.965 -28.763 -33.787 1.00 52.12 H new ATOM 0 HG2 GLU A 35 14.582 -28.822 -33.187 1.00 23.45 H new ATOM 0 HG3 GLU A 35 14.559 -27.078 -33.014 1.00 23.45 H new ATOM 492 N MET A 36 15.013 -26.972 -30.580 1.00 33.20 N ATOM 493 CA MET A 36 14.300 -25.920 -29.865 1.00 3.31 C ATOM 494 C MET A 36 13.679 -26.461 -28.581 1.00 44.42 C ATOM 495 O MET A 36 12.585 -27.025 -28.601 1.00 13.52 O ATOM 496 CB MET A 36 13.214 -25.314 -30.756 1.00 25.43 C ATOM 497 CG MET A 36 13.752 -24.336 -31.789 1.00 51.42 C ATOM 498 SD MET A 36 12.479 -23.765 -32.931 1.00 3.53 S ATOM 499 CE MET A 36 13.394 -23.737 -34.471 1.00 51.10 C ATOM 0 H MET A 36 14.499 -27.849 -30.663 1.00 33.20 H new ATOM 0 HA MET A 36 15.018 -25.143 -29.601 1.00 3.31 H new ATOM 0 HB2 MET A 36 12.686 -26.118 -31.269 1.00 25.43 H new ATOM 0 HB3 MET A 36 12.484 -24.802 -30.129 1.00 25.43 H new ATOM 0 HG2 MET A 36 14.189 -23.478 -31.279 1.00 51.42 H new ATOM 0 HG3 MET A 36 14.554 -24.813 -32.353 1.00 51.42 H new ATOM 0 HE1 MET A 36 12.726 -23.986 -35.296 1.00 51.10 H new ATOM 0 HE2 MET A 36 13.810 -22.742 -34.629 1.00 51.10 H new ATOM 0 HE3 MET A 36 14.203 -24.466 -34.427 1.00 51.10 H new ATOM 509 N MET A 37 14.382 -26.284 -27.468 1.00 71.20 N ATOM 510 CA MET A 37 13.897 -26.754 -26.175 1.00 3.25 C ATOM 511 C MET A 37 13.374 -25.593 -25.335 1.00 23.34 C ATOM 512 O MET A 37 14.144 -24.743 -24.887 1.00 74.32 O ATOM 513 CB MET A 37 15.013 -27.482 -25.422 1.00 11.53 C ATOM 514 CG MET A 37 14.564 -28.072 -24.095 1.00 13.30 C ATOM 515 SD MET A 37 15.846 -29.067 -23.309 1.00 24.21 S ATOM 516 CE MET A 37 15.726 -30.584 -24.256 1.00 55.23 C ATOM 0 H MET A 37 15.289 -25.819 -27.435 1.00 71.20 H new ATOM 0 HA MET A 37 13.076 -27.448 -26.354 1.00 3.25 H new ATOM 0 HB2 MET A 37 15.404 -28.281 -26.052 1.00 11.53 H new ATOM 0 HB3 MET A 37 15.833 -26.787 -25.243 1.00 11.53 H new ATOM 0 HG2 MET A 37 14.273 -27.265 -23.423 1.00 13.30 H new ATOM 0 HG3 MET A 37 13.679 -28.688 -24.256 1.00 13.30 H new ATOM 0 HE1 MET A 37 15.517 -31.417 -23.584 1.00 55.23 H new ATOM 0 HE2 MET A 37 14.921 -30.495 -24.985 1.00 55.23 H new ATOM 0 HE3 MET A 37 16.667 -30.764 -24.775 1.00 55.23 H new ATOM 526 N VAL A 38 12.062 -25.561 -25.128 1.00 42.54 N ATOM 527 CA VAL A 38 11.437 -24.504 -24.341 1.00 13.22 C ATOM 528 C VAL A 38 10.427 -25.078 -23.355 1.00 44.13 C ATOM 529 O VAL A 38 9.565 -25.873 -23.725 1.00 72.31 O ATOM 530 CB VAL A 38 10.730 -23.476 -25.244 1.00 4.42 C ATOM 531 CG1 VAL A 38 9.718 -24.165 -26.146 1.00 2.14 C ATOM 532 CG2 VAL A 38 10.063 -22.399 -24.403 1.00 70.50 C ATOM 0 H VAL A 38 11.410 -26.255 -25.494 1.00 42.54 H new ATOM 0 HA VAL A 38 12.234 -24.005 -23.790 1.00 13.22 H new ATOM 0 HB VAL A 38 11.478 -22.998 -25.877 1.00 4.42 H new ATOM 0 HG11 VAL A 38 9.228 -23.423 -26.777 1.00 2.14 H new ATOM 0 HG12 VAL A 38 10.228 -24.895 -26.774 1.00 2.14 H new ATOM 0 HG13 VAL A 38 8.971 -24.671 -25.535 1.00 2.14 H new ATOM 0 HG21 VAL A 38 9.568 -21.681 -25.057 1.00 70.50 H new ATOM 0 HG22 VAL A 38 9.326 -22.857 -23.743 1.00 70.50 H new ATOM 0 HG23 VAL A 38 10.816 -21.886 -23.805 1.00 70.50 H new ATOM 542 N GLY A 39 10.539 -24.668 -22.095 1.00 31.04 N ATOM 543 CA GLY A 39 9.629 -25.150 -21.073 1.00 30.31 C ATOM 544 C GLY A 39 9.706 -24.337 -19.796 1.00 42.01 C ATOM 545 O GLY A 39 9.680 -24.890 -18.698 1.00 72.02 O ATOM 0 H GLY A 39 11.245 -24.010 -21.764 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.609 -25.122 -21.457 1.00 30.31 H new ATOM 0 HA3 GLY A 39 9.857 -26.192 -20.850 1.00 30.31 H new ATOM 549 N ASN A 40 9.803 -23.019 -19.941 1.00 11.25 N ATOM 550 CA ASN A 40 9.886 -22.129 -18.789 1.00 54.44 C ATOM 551 C ASN A 40 8.549 -21.440 -18.536 1.00 3.04 C ATOM 552 O ASN A 40 7.657 -21.460 -19.385 1.00 62.31 O ATOM 553 CB ASN A 40 10.979 -21.081 -19.008 1.00 63.10 C ATOM 554 CG ASN A 40 11.652 -20.669 -17.711 1.00 1.14 C ATOM 555 OD1 ASN A 40 11.397 -21.247 -16.656 1.00 71.25 O ATOM 556 ND2 ASN A 40 12.515 -19.662 -17.788 1.00 2.43 N ATOM 0 H ASN A 40 9.826 -22.545 -20.844 1.00 11.25 H new ATOM 0 HA ASN A 40 10.136 -22.729 -17.914 1.00 54.44 H new ATOM 0 HB2 ASN A 40 11.728 -21.478 -19.693 1.00 63.10 H new ATOM 0 HB3 ASN A 40 10.546 -20.202 -19.485 1.00 63.10 H new ATOM 0 HD21 ASN A 40 12.997 -19.339 -16.950 1.00 2.43 H new ATOM 0 HD22 ASN A 40 12.695 -19.212 -18.686 1.00 2.43 H new ATOM 563 N CYS A 41 8.417 -20.829 -17.363 1.00 51.42 N ATOM 564 CA CYS A 41 7.189 -20.133 -16.996 1.00 20.30 C ATOM 565 C CYS A 41 7.461 -18.657 -16.722 1.00 31.30 C ATOM 566 O CYS A 41 8.317 -18.315 -15.907 1.00 40.32 O ATOM 567 CB CYS A 41 6.557 -20.784 -15.764 1.00 0.44 C ATOM 568 SG CYS A 41 6.201 -22.560 -15.961 1.00 55.12 S ATOM 0 H CYS A 41 9.146 -20.802 -16.650 1.00 51.42 H new ATOM 0 HA CYS A 41 6.495 -20.207 -17.834 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.225 -20.651 -14.913 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.630 -20.263 -15.526 1.00 0.44 H new ATOM 573 N MET A 42 6.727 -17.787 -17.409 1.00 53.30 N ATOM 574 CA MET A 42 6.889 -16.349 -17.238 1.00 21.52 C ATOM 575 C MET A 42 5.633 -15.728 -16.636 1.00 20.43 C ATOM 576 O MET A 42 4.589 -16.375 -16.550 1.00 34.13 O ATOM 577 CB MET A 42 7.207 -15.687 -18.581 1.00 53.43 C ATOM 578 CG MET A 42 8.570 -16.064 -19.137 1.00 41.14 C ATOM 579 SD MET A 42 8.487 -17.438 -20.303 1.00 53.01 S ATOM 580 CE MET A 42 10.000 -17.187 -21.229 1.00 72.33 C ATOM 0 H MET A 42 6.015 -18.054 -18.089 1.00 53.30 H new ATOM 0 HA MET A 42 7.720 -16.181 -16.553 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.440 -15.964 -19.304 1.00 53.43 H new ATOM 0 HB3 MET A 42 7.158 -14.604 -18.464 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.009 -15.198 -19.632 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.233 -16.330 -18.314 1.00 41.14 H new ATOM 0 HE1 MET A 42 10.093 -17.961 -21.991 1.00 72.33 H new ATOM 0 HE2 MET A 42 9.976 -16.208 -21.707 1.00 72.33 H new ATOM 0 HE3 MET A 42 10.853 -17.240 -20.553 1.00 72.33 H new ATOM 590 N CYS A 43 5.741 -14.471 -16.221 1.00 74.21 N ATOM 591 CA CYS A 43 4.614 -13.762 -15.625 1.00 60.30 C ATOM 592 C CYS A 43 3.588 -13.382 -16.689 1.00 73.54 C ATOM 593 O CYS A 43 3.944 -13.046 -17.818 1.00 71.21 O ATOM 594 CB CYS A 43 5.099 -12.507 -14.898 1.00 43.12 C ATOM 595 SG CYS A 43 5.997 -12.848 -13.349 1.00 54.10 S ATOM 0 H CYS A 43 6.598 -13.921 -16.286 1.00 74.21 H new ATOM 0 HA CYS A 43 4.138 -14.428 -14.906 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.749 -11.941 -15.566 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.240 -11.873 -14.676 1.00 43.12 H new ATOM 600 N GLY A 44 2.311 -13.436 -16.320 1.00 14.33 N ATOM 601 CA GLY A 44 1.254 -13.094 -17.252 1.00 44.32 C ATOM 602 C GLY A 44 -0.029 -12.691 -16.552 1.00 23.01 C ATOM 603 O GLY A 44 -0.206 -12.919 -15.355 1.00 4.13 O ATOM 0 H GLY A 44 1.991 -13.711 -15.391 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.588 -12.276 -17.891 1.00 44.32 H new ATOM 0 HA3 GLY A 44 1.057 -13.947 -17.902 1.00 44.32 H new ATOM 607 N PRO A 45 -0.952 -12.076 -17.306 1.00 71.13 N ATOM 608 CA PRO A 45 -2.240 -11.626 -16.771 1.00 61.02 C ATOM 609 C PRO A 45 -3.161 -12.790 -16.421 1.00 2.25 C ATOM 610 O PRO A 45 -3.237 -13.776 -17.154 1.00 13.31 O ATOM 611 CB PRO A 45 -2.832 -10.802 -17.917 1.00 31.32 C ATOM 612 CG PRO A 45 -2.192 -11.349 -19.147 1.00 74.25 C ATOM 613 CD PRO A 45 -0.808 -11.773 -18.740 1.00 54.25 C ATOM 0 HA PRO A 45 -2.123 -11.067 -15.842 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.917 -10.902 -17.957 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.614 -9.741 -17.796 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.759 -12.193 -19.540 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.154 -10.597 -19.935 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.473 -12.644 -19.303 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.078 -10.982 -18.912 1.00 54.25 H new ATOM 621 N LYS A 46 -3.859 -12.670 -15.297 1.00 25.15 N ATOM 622 CA LYS A 46 -4.776 -13.711 -14.850 1.00 20.42 C ATOM 623 C LYS A 46 -6.037 -13.730 -15.709 1.00 33.01 C ATOM 624 O LYS A 46 -6.755 -12.735 -15.796 1.00 11.24 O ATOM 625 CB LYS A 46 -5.149 -13.494 -13.382 1.00 1.45 C ATOM 626 CG LYS A 46 -5.701 -14.736 -12.705 1.00 72.24 C ATOM 627 CD LYS A 46 -6.183 -14.436 -11.295 1.00 12.44 C ATOM 628 CE LYS A 46 -7.542 -13.751 -11.305 1.00 44.42 C ATOM 629 NZ LYS A 46 -8.139 -13.684 -9.943 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.807 -11.861 -14.678 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.273 -14.673 -14.952 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -4.267 -13.155 -12.838 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -5.889 -12.696 -13.318 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -6.526 -15.137 -13.295 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -4.930 -15.506 -12.671 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -6.246 -15.363 -10.726 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -5.457 -13.800 -10.789 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -7.438 -12.743 -11.706 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -8.216 -14.290 -11.971 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -9.064 -13.211 -9.992 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -8.262 -14.647 -9.570 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -7.508 -13.147 -9.314 1.00 24.24 H new ATOM 643 N ALA A 47 -6.299 -14.870 -16.340 1.00 22.23 N ATOM 644 CA ALA A 47 -7.475 -15.020 -17.188 1.00 31.14 C ATOM 645 C ALA A 47 -8.581 -15.782 -16.464 1.00 12.32 C ATOM 646 O ALA A 47 -8.311 -16.604 -15.589 1.00 44.13 O ATOM 647 CB ALA A 47 -7.104 -15.727 -18.483 1.00 35.23 C ATOM 0 H ALA A 47 -5.713 -15.703 -16.280 1.00 22.23 H new ATOM 0 HA ALA A 47 -7.851 -14.025 -17.425 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -7.991 -15.833 -19.107 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -6.354 -15.142 -19.015 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -6.701 -16.714 -18.256 1.00 35.23 H new