USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=6 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 15 ASN : amide:sc= -1.17 K(o=-2.2,f=0.8) USER MOD Set 1.2: A 17 ASN : amide:sc= -1.06 K(o=-2.2,f=-3.8) USER MOD Single : A 5 MET CE :methyl -154:sc= -0.315 (180deg=-2.09) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0119 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= -0.0559 X(o=-0.056,f=-0.012) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,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= -0.0372 K(o=-0.037,f=-1.2) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.038 X(o=-0.038,f=0) 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 5.550 -3.632 -4.902 1.00 43.42 N ATOM 35 CA GLU A 3 6.437 -3.513 -6.052 1.00 42.31 C ATOM 36 C GLU A 3 6.600 -4.857 -6.756 1.00 32.55 C ATOM 37 O GLU A 3 7.487 -5.643 -6.422 1.00 3.34 O ATOM 38 CB GLU A 3 7.805 -2.984 -5.616 1.00 44.03 C ATOM 39 CG GLU A 3 8.798 -2.848 -6.758 1.00 44.43 C ATOM 40 CD GLU A 3 8.353 -1.838 -7.800 1.00 14.00 C ATOM 41 OE1 GLU A 3 8.286 -0.635 -7.469 1.00 34.25 O1- ATOM 42 OE2 GLU A 3 8.072 -2.250 -8.944 1.00 60.41 O ATOM 0 HA GLU A 3 5.989 -2.808 -6.752 1.00 42.31 H new ATOM 0 HB2 GLU A 3 7.675 -2.011 -5.142 1.00 44.03 H new ATOM 0 HB3 GLU A 3 8.220 -3.653 -4.862 1.00 44.03 H new ATOM 0 HG2 GLU A 3 9.767 -2.549 -6.358 1.00 44.43 H new ATOM 0 HG3 GLU A 3 8.935 -3.819 -7.234 1.00 44.43 H new ATOM 49 N CYS A 4 5.736 -5.115 -7.732 1.00 44.43 N ATOM 50 CA CYS A 4 5.781 -6.364 -8.484 1.00 43.44 C ATOM 51 C CYS A 4 6.276 -6.124 -9.907 1.00 13.12 C ATOM 52 O CYS A 4 6.683 -5.017 -10.255 1.00 11.42 O ATOM 53 CB CYS A 4 4.397 -7.014 -8.515 1.00 71.32 C ATOM 54 SG CYS A 4 3.101 -5.970 -9.253 1.00 14.43 S ATOM 0 H CYS A 4 4.996 -4.476 -8.021 1.00 44.43 H new ATOM 0 HA CYS A 4 6.479 -7.036 -7.985 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.458 -7.948 -9.074 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.105 -7.271 -7.497 1.00 71.32 H new ATOM 59 N MET A 5 6.237 -7.172 -10.725 1.00 53.43 N ATOM 60 CA MET A 5 6.678 -7.076 -12.111 1.00 64.25 C ATOM 61 C MET A 5 5.528 -7.362 -13.070 1.00 74.04 C ATOM 62 O MET A 5 4.498 -7.908 -12.675 1.00 44.04 O ATOM 63 CB MET A 5 7.829 -8.050 -12.371 1.00 61.24 C ATOM 64 CG MET A 5 8.961 -7.936 -11.363 1.00 34.21 C ATOM 65 SD MET A 5 10.313 -9.079 -11.705 1.00 40.45 S ATOM 66 CE MET A 5 9.493 -10.653 -11.470 1.00 11.32 C ATOM 0 H MET A 5 5.905 -8.097 -10.451 1.00 53.43 H new ATOM 0 HA MET A 5 7.026 -6.058 -12.285 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.442 -9.069 -12.357 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.225 -7.873 -13.371 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.344 -6.915 -11.366 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.572 -8.128 -10.363 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.228 -11.407 -11.188 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.747 -10.560 -10.681 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.005 -10.951 -12.398 1.00 11.32 H new ATOM 76 N THR A 6 5.709 -6.988 -14.333 1.00 41.24 N ATOM 77 CA THR A 6 4.686 -7.203 -15.348 1.00 50.54 C ATOM 78 C THR A 6 4.939 -8.493 -16.120 1.00 3.51 C ATOM 79 O THR A 6 5.929 -9.186 -15.882 1.00 45.04 O ATOM 80 CB THR A 6 4.623 -6.028 -16.341 1.00 32.04 C ATOM 81 OG1 THR A 6 5.948 -5.614 -16.695 1.00 72.12 O ATOM 82 CG2 THR A 6 3.863 -4.854 -15.744 1.00 74.52 C ATOM 0 H THR A 6 6.555 -6.534 -14.677 1.00 41.24 H new ATOM 0 HA THR A 6 3.733 -7.277 -14.824 1.00 50.54 H new ATOM 0 HB THR A 6 4.096 -6.365 -17.234 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.899 -4.868 -17.328 1.00 72.12 H new ATOM 0 HG21 THR A 6 3.832 -4.036 -16.464 1.00 74.52 H new ATOM 0 HG22 THR A 6 2.846 -5.164 -15.503 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.365 -4.519 -14.836 1.00 74.52 H new ATOM 90 N ASP A 7 4.041 -8.809 -17.046 1.00 50.52 N ATOM 91 CA ASP A 7 4.168 -10.017 -17.854 1.00 45.45 C ATOM 92 C ASP A 7 5.355 -9.909 -18.807 1.00 74.12 C ATOM 93 O ASP A 7 5.730 -8.815 -19.227 1.00 42.33 O ATOM 94 CB ASP A 7 2.884 -10.264 -18.647 1.00 52.12 C ATOM 95 CG ASP A 7 2.588 -9.149 -19.631 1.00 45.04 C ATOM 96 OD1 ASP A 7 3.079 -9.223 -20.777 1.00 72.44 O1- ATOM 97 OD2 ASP A 7 1.864 -8.203 -19.256 1.00 31.12 O ATOM 0 H ASP A 7 3.217 -8.246 -17.256 1.00 50.52 H new ATOM 0 HA ASP A 7 4.338 -10.858 -17.182 1.00 45.45 H new ATOM 0 HB2 ASP A 7 2.969 -11.207 -19.186 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.047 -10.366 -17.956 1.00 52.12 H new ATOM 102 N GLY A 8 5.945 -11.053 -19.142 1.00 25.13 N ATOM 103 CA GLY A 8 7.083 -11.065 -20.041 1.00 32.31 C ATOM 104 C GLY A 8 8.391 -11.315 -19.316 1.00 51.44 C ATOM 105 O GLY A 8 9.386 -11.706 -19.929 1.00 71.21 O ATOM 0 H GLY A 8 5.654 -11.971 -18.806 1.00 25.13 H new ATOM 0 HA2 GLY A 8 6.937 -11.836 -20.797 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.138 -10.111 -20.565 1.00 32.31 H new ATOM 109 N THR A 9 8.394 -11.086 -18.007 1.00 2.55 N ATOM 110 CA THR A 9 9.589 -11.285 -17.197 1.00 54.50 C ATOM 111 C THR A 9 9.600 -12.673 -16.565 1.00 5.11 C ATOM 112 O THR A 9 8.667 -13.051 -15.857 1.00 64.31 O ATOM 113 CB THR A 9 9.699 -10.226 -16.085 1.00 71.32 C ATOM 114 OG1 THR A 9 9.768 -8.917 -16.662 1.00 70.11 O ATOM 115 CG2 THR A 9 10.927 -10.471 -15.223 1.00 54.00 C ATOM 0 H THR A 9 7.580 -10.762 -17.484 1.00 2.55 H new ATOM 0 HA THR A 9 10.443 -11.186 -17.867 1.00 54.50 H new ATOM 0 HB THR A 9 8.813 -10.299 -15.455 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.836 -8.248 -15.949 1.00 70.11 H new ATOM 0 HG21 THR A 9 10.983 -9.710 -14.445 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.858 -11.457 -14.763 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.822 -10.422 -15.843 1.00 54.00 H new ATOM 123 N VAL A 10 10.663 -13.428 -16.824 1.00 35.44 N ATOM 124 CA VAL A 10 10.797 -14.773 -16.278 1.00 45.31 C ATOM 125 C VAL A 10 10.590 -14.776 -14.768 1.00 44.22 C ATOM 126 O VAL A 10 10.978 -13.835 -14.075 1.00 62.21 O ATOM 127 CB VAL A 10 12.178 -15.374 -16.598 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.252 -16.821 -16.133 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.474 -15.268 -18.086 1.00 51.34 C ATOM 0 H VAL A 10 11.444 -13.131 -17.409 1.00 35.44 H new ATOM 0 HA VAL A 10 10.026 -15.384 -16.748 1.00 45.31 H new ATOM 0 HB VAL A 10 12.936 -14.805 -16.059 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.235 -17.229 -16.368 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.088 -16.866 -15.056 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.486 -17.406 -16.641 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.454 -15.698 -18.294 1.00 51.34 H new ATOM 0 HG22 VAL A 10 11.714 -15.810 -18.648 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.467 -14.220 -18.385 1.00 51.34 H new ATOM 139 N CYS A 11 9.977 -15.841 -14.262 1.00 12.15 N ATOM 140 CA CYS A 11 9.718 -15.968 -12.833 1.00 30.32 C ATOM 141 C CYS A 11 9.864 -17.418 -12.381 1.00 10.33 C ATOM 142 O CYS A 11 9.708 -18.346 -13.175 1.00 15.02 O ATOM 143 CB CYS A 11 8.315 -15.457 -12.500 1.00 15.03 C ATOM 144 SG CYS A 11 6.973 -16.384 -13.312 1.00 63.14 S ATOM 0 H CYS A 11 9.650 -16.629 -14.821 1.00 12.15 H new ATOM 0 HA CYS A 11 10.453 -15.364 -12.301 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.171 -15.501 -11.420 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.244 -14.408 -12.789 1.00 15.03 H new ATOM 149 N TYR A 12 10.163 -17.606 -11.100 1.00 44.13 N ATOM 150 CA TYR A 12 10.332 -18.941 -10.542 1.00 0.11 C ATOM 151 C TYR A 12 9.486 -19.119 -9.285 1.00 74.21 C ATOM 152 O TYR A 12 9.572 -18.323 -8.349 1.00 1.51 O ATOM 153 CB TYR A 12 11.805 -19.200 -10.219 1.00 24.32 C ATOM 154 CG TYR A 12 12.564 -19.868 -11.344 1.00 0.02 C ATOM 155 CD1 TYR A 12 12.382 -21.216 -11.627 1.00 65.24 C ATOM 156 CD2 TYR A 12 13.461 -19.150 -12.124 1.00 53.52 C ATOM 157 CE1 TYR A 12 13.074 -21.830 -12.652 1.00 72.31 C ATOM 158 CE2 TYR A 12 14.156 -19.755 -13.154 1.00 2.34 C ATOM 159 CZ TYR A 12 13.959 -21.096 -13.414 1.00 4.11 C ATOM 160 OH TYR A 12 14.649 -21.703 -14.438 1.00 13.10 O ATOM 0 H TYR A 12 10.293 -16.849 -10.429 1.00 44.13 H new ATOM 0 HA TYR A 12 9.998 -19.662 -11.288 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.288 -18.253 -9.979 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.868 -19.825 -9.328 1.00 24.32 H new ATOM 0 HD1 TYR A 12 11.687 -21.793 -11.035 1.00 65.24 H new ATOM 0 HD2 TYR A 12 13.618 -18.101 -11.922 1.00 53.52 H new ATOM 0 HE1 TYR A 12 12.923 -22.880 -12.856 1.00 72.31 H new ATOM 0 HE2 TYR A 12 14.849 -19.182 -13.752 1.00 2.34 H new ATOM 0 HH TYR A 12 15.230 -21.046 -14.876 1.00 13.10 H new ATOM 170 N ILE A 13 8.670 -20.167 -9.272 1.00 52.31 N ATOM 171 CA ILE A 13 7.809 -20.449 -8.131 1.00 74.23 C ATOM 172 C ILE A 13 8.632 -20.747 -6.881 1.00 32.24 C ATOM 173 O ILE A 13 8.153 -20.588 -5.758 1.00 73.10 O ATOM 174 CB ILE A 13 6.875 -21.642 -8.412 1.00 40.51 C ATOM 175 CG1 ILE A 13 6.154 -21.450 -9.747 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.871 -21.806 -7.280 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.348 -20.172 -9.820 1.00 42.45 C ATOM 0 H ILE A 13 8.587 -20.835 -10.039 1.00 52.31 H new ATOM 0 HA ILE A 13 7.206 -19.557 -7.963 1.00 74.23 H new ATOM 0 HB ILE A 13 7.476 -22.549 -8.473 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.889 -21.453 -10.552 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.491 -22.298 -9.918 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.218 -22.653 -7.493 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.403 -21.983 -6.345 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.272 -20.900 -7.190 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.864 -20.102 -10.794 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.589 -20.175 -9.038 1.00 42.45 H new ATOM 0 HD13 ILE A 13 6.009 -19.317 -9.681 1.00 42.45 H new ATOM 189 N HIS A 14 9.873 -21.176 -7.086 1.00 72.23 N ATOM 190 CA HIS A 14 10.765 -21.492 -5.975 1.00 63.03 C ATOM 191 C HIS A 14 11.874 -20.451 -5.856 1.00 52.10 C ATOM 192 O HIS A 14 12.993 -20.766 -5.453 1.00 74.11 O ATOM 193 CB HIS A 14 11.372 -22.883 -6.162 1.00 43.14 C ATOM 194 CG HIS A 14 11.707 -23.568 -4.873 1.00 25.13 C ATOM 195 ND1 HIS A 14 12.937 -24.139 -4.622 1.00 72.34 N ATOM 196 CD2 HIS A 14 10.966 -23.770 -3.758 1.00 61.22 C ATOM 197 CE1 HIS A 14 12.937 -24.664 -3.410 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.752 -24.454 -2.865 1.00 60.40 N ATOM 0 H HIS A 14 10.284 -21.313 -8.009 1.00 72.23 H new ATOM 0 HA HIS A 14 10.180 -21.480 -5.055 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.673 -23.503 -6.723 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.276 -22.798 -6.765 1.00 43.14 H new ATOM 0 HD2 HIS A 14 9.946 -23.452 -3.601 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.765 -25.178 -2.944 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.467 -24.752 -1.932 1.00 60.40 H new ATOM 206 N ASN A 15 11.556 -19.211 -6.210 1.00 40.24 N ATOM 207 CA ASN A 15 12.526 -18.124 -6.144 1.00 62.35 C ATOM 208 C ASN A 15 11.954 -16.930 -5.386 1.00 0.52 C ATOM 209 O ASN A 15 12.442 -15.806 -5.517 1.00 14.32 O ATOM 210 CB ASN A 15 12.941 -17.697 -7.554 1.00 12.34 C ATOM 211 CG ASN A 15 14.125 -16.750 -7.545 1.00 21.33 C ATOM 212 OD1 ASN A 15 14.082 -15.678 -8.150 1.00 12.12 O ATOM 213 ND2 ASN A 15 15.192 -17.141 -6.857 1.00 4.23 N ATOM 0 H ASN A 15 10.634 -18.933 -6.546 1.00 40.24 H new ATOM 0 HA ASN A 15 13.404 -18.485 -5.608 1.00 62.35 H new ATOM 0 HB2 ASN A 15 13.191 -18.581 -8.140 1.00 12.34 H new ATOM 0 HB3 ASN A 15 12.097 -17.215 -8.048 1.00 12.34 H new ATOM 0 HD21 ASN A 15 16.019 -16.545 -6.815 1.00 4.23 H new ATOM 0 HD22 ASN A 15 15.185 -18.037 -6.370 1.00 4.23 H new ATOM 220 N HIS A 16 10.917 -17.181 -4.592 1.00 21.53 N ATOM 221 CA HIS A 16 10.281 -16.127 -3.811 1.00 5.04 C ATOM 222 C HIS A 16 9.908 -14.943 -4.699 1.00 15.21 C ATOM 223 O HIS A 16 9.887 -13.798 -4.247 1.00 64.14 O ATOM 224 CB HIS A 16 11.207 -15.665 -2.686 1.00 42.54 C ATOM 225 CG HIS A 16 11.287 -16.628 -1.542 1.00 41.41 C ATOM 226 ND1 HIS A 16 12.400 -17.400 -1.286 1.00 35.22 N ATOM 227 CD2 HIS A 16 10.385 -16.940 -0.583 1.00 2.23 C ATOM 228 CE1 HIS A 16 12.178 -18.148 -0.219 1.00 40.44 C ATOM 229 NE2 HIS A 16 10.963 -17.887 0.227 1.00 23.44 N ATOM 0 H HIS A 16 10.500 -18.104 -4.473 1.00 21.53 H new ATOM 0 HA HIS A 16 9.368 -16.533 -3.375 1.00 5.04 H new ATOM 0 HB2 HIS A 16 12.207 -15.510 -3.090 1.00 42.54 H new ATOM 0 HB3 HIS A 16 10.861 -14.700 -2.315 1.00 42.54 H new ATOM 0 HD2 HIS A 16 9.395 -16.522 -0.475 1.00 2.23 H new ATOM 0 HE1 HIS A 16 12.872 -18.853 0.214 1.00 40.44 H new ATOM 0 HE2 HIS A 16 10.525 -18.318 1.041 1.00 23.44 H new ATOM 237 N ASN A 17 9.616 -15.226 -5.964 1.00 3.14 N ATOM 238 CA ASN A 17 9.247 -14.185 -6.915 1.00 11.04 C ATOM 239 C ASN A 17 7.759 -13.859 -6.813 1.00 52.30 C ATOM 240 O ASN A 17 6.909 -14.738 -6.959 1.00 63.50 O ATOM 241 CB ASN A 17 9.589 -14.621 -8.340 1.00 51.01 C ATOM 242 CG ASN A 17 11.012 -14.272 -8.727 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.767 -15.123 -9.195 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.386 -13.012 -8.531 1.00 35.03 N ATOM 0 H ASN A 17 9.628 -16.168 -6.354 1.00 3.14 H new ATOM 0 HA ASN A 17 9.816 -13.287 -6.672 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.444 -15.697 -8.432 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.899 -14.146 -9.037 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.333 -12.718 -8.771 1.00 35.03 H new ATOM 0 HD22 ASN A 17 10.726 -12.339 -8.140 1.00 35.03 H new ATOM 251 N ASP A 18 7.453 -12.590 -6.564 1.00 51.43 N ATOM 252 CA ASP A 18 6.068 -12.147 -6.446 1.00 64.53 C ATOM 253 C ASP A 18 5.665 -11.296 -7.646 1.00 73.24 C ATOM 254 O ASP A 18 6.103 -10.154 -7.785 1.00 50.11 O ATOM 255 CB ASP A 18 5.874 -11.353 -5.153 1.00 73.32 C ATOM 256 CG ASP A 18 6.896 -10.245 -4.995 1.00 14.45 C ATOM 257 OD1 ASP A 18 8.056 -10.552 -4.646 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 6.538 -9.071 -5.221 1.00 55.02 O ATOM 0 H ASP A 18 8.145 -11.851 -6.440 1.00 51.43 H new ATOM 0 HA ASP A 18 5.430 -13.031 -6.420 1.00 64.53 H new ATOM 0 HB2 ASP A 18 4.872 -10.924 -5.141 1.00 73.32 H new ATOM 0 HB3 ASP A 18 5.941 -12.030 -4.301 1.00 73.32 H new ATOM 263 N CYS A 19 4.830 -11.861 -8.511 1.00 75.22 N ATOM 264 CA CYS A 19 4.368 -11.156 -9.700 1.00 73.43 C ATOM 265 C CYS A 19 2.873 -10.867 -9.615 1.00 20.43 C ATOM 266 O CYS A 19 2.075 -11.751 -9.298 1.00 74.30 O ATOM 267 CB CYS A 19 4.670 -11.978 -10.955 1.00 30.41 C ATOM 268 SG CYS A 19 6.221 -11.517 -11.792 1.00 52.10 S ATOM 0 H CYS A 19 4.459 -12.806 -8.411 1.00 75.22 H new ATOM 0 HA CYS A 19 4.900 -10.207 -9.759 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.716 -13.032 -10.683 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.844 -11.866 -11.657 1.00 30.41 H new ATOM 273 N CYS A 20 2.499 -9.624 -9.901 1.00 50.11 N ATOM 274 CA CYS A 20 1.099 -9.217 -9.857 1.00 31.34 C ATOM 275 C CYS A 20 0.233 -10.157 -10.692 1.00 20.44 C ATOM 276 O CYS A 20 -0.950 -10.342 -10.409 1.00 3.33 O ATOM 277 CB CYS A 20 0.948 -7.782 -10.364 1.00 2.50 C ATOM 278 SG CYS A 20 1.066 -6.516 -9.058 1.00 3.24 S ATOM 0 H CYS A 20 3.146 -8.881 -10.166 1.00 50.11 H new ATOM 0 HA CYS A 20 0.764 -9.267 -8.821 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.717 -7.590 -11.112 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.015 -7.684 -10.864 1.00 2.50 H new ATOM 283 N GLY A 21 0.832 -10.747 -11.721 1.00 4.05 N ATOM 284 CA GLY A 21 0.101 -11.660 -12.580 1.00 14.51 C ATOM 285 C GLY A 21 0.408 -13.114 -12.276 1.00 60.30 C ATOM 286 O GLY A 21 1.259 -13.413 -11.439 1.00 2.41 O ATOM 0 H GLY A 21 1.810 -10.609 -11.975 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.969 -11.486 -12.464 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.347 -11.450 -13.621 1.00 14.51 H new ATOM 290 N SER A 22 -0.289 -14.018 -12.957 1.00 34.21 N ATOM 291 CA SER A 22 -0.091 -15.448 -12.751 1.00 13.24 C ATOM 292 C SER A 22 0.862 -16.021 -13.796 1.00 33.30 C ATOM 293 O SER A 22 0.741 -15.733 -14.987 1.00 11.40 O ATOM 294 CB SER A 22 -1.432 -16.183 -12.810 1.00 62.32 C ATOM 295 OG SER A 22 -1.901 -16.494 -11.509 1.00 63.51 O ATOM 0 H SER A 22 -0.995 -13.786 -13.655 1.00 34.21 H new ATOM 0 HA SER A 22 0.351 -15.590 -11.765 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.166 -15.565 -13.327 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.323 -17.100 -13.389 1.00 62.32 H new ATOM 0 HG SER A 22 -2.760 -16.962 -11.574 1.00 63.51 H new ATOM 301 N CYS A 23 1.811 -16.832 -13.340 1.00 2.02 N ATOM 302 CA CYS A 23 2.786 -17.445 -14.233 1.00 53.42 C ATOM 303 C CYS A 23 2.125 -18.494 -15.124 1.00 53.25 C ATOM 304 O CYS A 23 1.420 -19.380 -14.639 1.00 73.54 O ATOM 305 CB CYS A 23 3.916 -18.086 -13.425 1.00 75.30 C ATOM 306 SG CYS A 23 5.136 -16.896 -12.782 1.00 34.41 S ATOM 0 H CYS A 23 1.925 -17.080 -12.357 1.00 2.02 H new ATOM 0 HA CYS A 23 3.201 -16.663 -14.869 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.484 -18.635 -12.588 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.430 -18.814 -14.053 1.00 75.30 H new ATOM 311 N LEU A 24 2.358 -18.387 -16.427 1.00 23.14 N ATOM 312 CA LEU A 24 1.785 -19.326 -17.386 1.00 53.44 C ATOM 313 C LEU A 24 2.877 -20.156 -18.052 1.00 2.44 C ATOM 314 O LEU A 24 3.724 -19.626 -18.772 1.00 53.31 O ATOM 315 CB LEU A 24 0.980 -18.575 -18.447 1.00 12.13 C ATOM 316 CG LEU A 24 -0.332 -17.947 -17.975 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.025 -17.230 -19.124 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.246 -19.007 -17.377 1.00 1.12 C ATOM 0 H LEU A 24 2.939 -17.660 -16.844 1.00 23.14 H new ATOM 0 HA LEU A 24 1.120 -20.000 -16.845 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.609 -17.787 -18.861 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.757 -19.265 -19.261 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.104 -17.214 -17.201 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -1.957 -16.790 -18.769 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.375 -16.444 -19.507 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.241 -17.942 -19.920 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.175 -18.542 -17.046 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.467 -19.764 -18.130 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.752 -19.475 -16.526 1.00 1.12 H new ATOM 330 N CYS A 25 2.850 -21.462 -17.811 1.00 10.23 N ATOM 331 CA CYS A 25 3.836 -22.368 -18.389 1.00 73.45 C ATOM 332 C CYS A 25 3.392 -22.847 -19.769 1.00 14.21 C ATOM 333 O CYS A 25 2.269 -23.322 -19.941 1.00 1.11 O ATOM 334 CB CYS A 25 4.059 -23.568 -17.468 1.00 10.14 C ATOM 335 SG CYS A 25 4.388 -23.122 -15.733 1.00 23.30 S ATOM 0 H CYS A 25 2.156 -21.917 -17.219 1.00 10.23 H new ATOM 0 HA CYS A 25 4.774 -21.823 -18.497 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.179 -24.210 -17.506 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.897 -24.153 -17.847 1.00 10.14 H new ATOM 340 N SER A 26 4.281 -22.720 -20.748 1.00 61.13 N ATOM 341 CA SER A 26 3.979 -23.136 -22.113 1.00 53.35 C ATOM 342 C SER A 26 4.332 -24.606 -22.323 1.00 42.00 C ATOM 343 O SER A 26 5.504 -24.978 -22.336 1.00 34.25 O ATOM 344 CB SER A 26 4.745 -22.268 -23.114 1.00 42.23 C ATOM 345 OG SER A 26 5.093 -23.010 -24.270 1.00 32.23 O ATOM 0 H SER A 26 5.216 -22.333 -20.622 1.00 61.13 H new ATOM 0 HA SER A 26 2.909 -23.010 -22.277 1.00 53.35 H new ATOM 0 HB2 SER A 26 4.135 -21.411 -23.398 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.647 -21.876 -22.644 1.00 42.23 H new ATOM 0 HG SER A 26 5.580 -22.433 -24.895 1.00 32.23 H new ATOM 351 N ASN A 27 3.307 -25.436 -22.486 1.00 31.55 N ATOM 352 CA ASN A 27 3.506 -26.866 -22.695 1.00 65.22 C ATOM 353 C ASN A 27 3.090 -27.273 -24.105 1.00 62.51 C ATOM 354 O ASN A 27 2.699 -28.415 -24.342 1.00 34.41 O ATOM 355 CB ASN A 27 2.711 -27.669 -21.664 1.00 75.12 C ATOM 356 CG ASN A 27 3.238 -27.483 -20.254 1.00 35.42 C ATOM 357 OD1 ASN A 27 3.348 -26.360 -19.763 1.00 52.13 O ATOM 358 ND2 ASN A 27 3.570 -28.589 -19.596 1.00 23.40 N ATOM 0 H ASN A 27 2.330 -25.143 -22.477 1.00 31.55 H new ATOM 0 HA ASN A 27 4.567 -27.081 -22.573 1.00 65.22 H new ATOM 0 HB2 ASN A 27 1.664 -27.366 -21.701 1.00 75.12 H new ATOM 0 HB3 ASN A 27 2.746 -28.727 -21.926 1.00 75.12 H new ATOM 0 HD21 ASN A 27 3.933 -28.527 -18.645 1.00 23.40 H new ATOM 0 HD22 ASN A 27 3.462 -29.500 -20.042 1.00 23.40 H new ATOM 365 N GLY A 28 3.178 -26.330 -25.038 1.00 2.33 N ATOM 366 CA GLY A 28 2.808 -26.610 -26.413 1.00 41.52 C ATOM 367 C GLY A 28 3.548 -27.804 -26.981 1.00 61.33 C ATOM 368 O GLY A 28 4.421 -28.385 -26.335 1.00 15.32 O ATOM 0 H GLY A 28 3.499 -25.377 -24.866 1.00 2.33 H new ATOM 0 HA2 GLY A 28 1.735 -26.792 -26.467 1.00 41.52 H new ATOM 0 HA3 GLY A 28 3.014 -25.733 -27.027 1.00 41.52 H new ATOM 372 N PRO A 29 3.200 -28.188 -28.218 1.00 41.02 N ATOM 373 CA PRO A 29 3.825 -29.325 -28.900 1.00 51.22 C ATOM 374 C PRO A 29 5.271 -29.043 -29.290 1.00 63.10 C ATOM 375 O PRO A 29 5.704 -27.890 -29.314 1.00 3.53 O ATOM 376 CB PRO A 29 2.960 -29.508 -30.149 1.00 54.41 C ATOM 377 CG PRO A 29 2.367 -28.165 -30.400 1.00 21.41 C ATOM 378 CD PRO A 29 2.167 -27.541 -29.046 1.00 14.13 C ATOM 0 HA PRO A 29 3.870 -30.208 -28.263 1.00 51.22 H new ATOM 0 HB2 PRO A 29 3.556 -29.842 -30.998 1.00 54.41 H new ATOM 0 HB3 PRO A 29 2.186 -30.259 -29.988 1.00 54.41 H new ATOM 0 HG2 PRO A 29 3.028 -27.556 -31.017 1.00 21.41 H new ATOM 0 HG3 PRO A 29 1.421 -28.250 -30.934 1.00 21.41 H new ATOM 0 HD2 PRO A 29 2.297 -26.459 -29.079 1.00 14.13 H new ATOM 0 HD3 PRO A 29 1.165 -27.730 -28.660 1.00 14.13 H new ATOM 386 N ILE A 30 6.015 -30.102 -29.594 1.00 1.03 N ATOM 387 CA ILE A 30 7.412 -29.966 -29.985 1.00 72.23 C ATOM 388 C ILE A 30 7.663 -30.585 -31.356 1.00 24.03 C ATOM 389 O ILE A 30 7.477 -31.787 -31.549 1.00 12.53 O ATOM 390 CB ILE A 30 8.351 -30.626 -28.957 1.00 62.41 C ATOM 391 CG1 ILE A 30 7.917 -32.069 -28.693 1.00 43.43 C ATOM 392 CG2 ILE A 30 8.365 -29.826 -27.664 1.00 74.31 C ATOM 393 CD1 ILE A 30 9.000 -33.086 -28.978 1.00 21.22 C ATOM 0 H ILE A 30 5.673 -31.063 -29.577 1.00 1.03 H new ATOM 0 HA ILE A 30 7.625 -28.898 -30.027 1.00 72.23 H new ATOM 0 HB ILE A 30 9.362 -30.639 -29.364 1.00 62.41 H new ATOM 0 HG12 ILE A 30 7.607 -32.162 -27.652 1.00 43.43 H new ATOM 0 HG13 ILE A 30 7.045 -32.296 -29.307 1.00 43.43 H new ATOM 0 HG21 ILE A 30 9.033 -30.304 -26.947 1.00 74.31 H new ATOM 0 HG22 ILE A 30 8.715 -28.814 -27.866 1.00 74.31 H new ATOM 0 HG23 ILE A 30 7.357 -29.786 -27.250 1.00 74.31 H new ATOM 0 HD11 ILE A 30 8.623 -34.087 -28.769 1.00 21.22 H new ATOM 0 HD12 ILE A 30 9.294 -33.020 -30.025 1.00 21.22 H new ATOM 0 HD13 ILE A 30 9.864 -32.884 -28.345 1.00 21.22 H new ATOM 405 N ALA A 31 8.086 -29.757 -32.305 1.00 23.24 N ATOM 406 CA ALA A 31 8.366 -30.223 -33.657 1.00 22.04 C ATOM 407 C ALA A 31 9.867 -30.356 -33.892 1.00 72.14 C ATOM 408 O ALA A 31 10.306 -31.143 -34.731 1.00 23.52 O ATOM 409 CB ALA A 31 7.750 -29.280 -34.679 1.00 20.13 C ATOM 0 H ALA A 31 8.242 -28.759 -32.162 1.00 23.24 H new ATOM 0 HA ALA A 31 7.918 -31.210 -33.775 1.00 22.04 H new ATOM 0 HB1 ALA A 31 7.967 -29.641 -35.684 1.00 20.13 H new ATOM 0 HB2 ALA A 31 6.671 -29.240 -34.533 1.00 20.13 H new ATOM 0 HB3 ALA A 31 8.170 -28.282 -34.553 1.00 20.13 H new ATOM 415 N ARG A 32 10.649 -29.579 -33.149 1.00 62.12 N ATOM 416 CA ARG A 32 12.100 -29.608 -33.279 1.00 71.31 C ATOM 417 C ARG A 32 12.770 -29.098 -32.007 1.00 42.31 C ATOM 418 O ARG A 32 13.389 -28.034 -31.986 1.00 65.23 O ATOM 419 CB ARG A 32 12.543 -28.765 -34.475 1.00 15.41 C ATOM 420 CG ARG A 32 12.030 -27.334 -34.436 1.00 13.51 C ATOM 421 CD ARG A 32 11.879 -26.758 -35.835 1.00 70.12 C ATOM 422 NE ARG A 32 11.749 -25.304 -35.816 1.00 12.22 N ATOM 423 CZ ARG A 32 11.424 -24.581 -36.882 1.00 14.15 C ATOM 424 NH1 ARG A 32 11.198 -25.175 -38.046 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 11.326 -23.261 -36.786 1.00 14.44 N ATOM 0 H ARG A 32 10.301 -28.922 -32.451 1.00 62.12 H new ATOM 0 HA ARG A 32 12.405 -30.642 -33.440 1.00 71.31 H new ATOM 0 HB2 ARG A 32 13.632 -28.750 -34.515 1.00 15.41 H new ATOM 0 HB3 ARG A 32 12.197 -29.241 -35.392 1.00 15.41 H new ATOM 0 HG2 ARG A 32 11.068 -27.305 -33.924 1.00 13.51 H new ATOM 0 HG3 ARG A 32 12.717 -26.715 -33.859 1.00 13.51 H new ATOM 0 HD2 ARG A 32 12.744 -27.037 -36.437 1.00 70.12 H new ATOM 0 HD3 ARG A 32 11.003 -27.194 -36.314 1.00 70.12 H new ATOM 0 HE ARG A 32 11.917 -24.817 -34.936 1.00 12.22 H new ATOM 0 HH11 ARG A 32 11.274 -26.189 -38.124 1.00 73.00 H new ATOM 0 HH12 ARG A 32 10.949 -24.618 -38.863 1.00 73.00 H new ATOM 0 HH21 ARG A 32 11.500 -22.800 -35.893 1.00 14.44 H new ATOM 0 HH22 ARG A 32 11.076 -22.707 -37.605 1.00 14.44 H new ATOM 439 N PRO A 33 12.645 -29.873 -30.920 1.00 32.23 N ATOM 440 CA PRO A 33 13.231 -29.519 -29.623 1.00 2.14 C ATOM 441 C PRO A 33 14.754 -29.610 -29.631 1.00 14.55 C ATOM 442 O PRO A 33 15.419 -29.110 -28.725 1.00 74.31 O ATOM 443 CB PRO A 33 12.639 -30.560 -28.670 1.00 35.14 C ATOM 444 CG PRO A 33 12.315 -31.727 -29.538 1.00 24.00 C ATOM 445 CD PRO A 33 11.921 -31.154 -30.871 1.00 4.22 C ATOM 0 HA PRO A 33 13.009 -28.489 -29.343 1.00 2.14 H new ATOM 0 HB2 PRO A 33 13.350 -30.832 -27.890 1.00 35.14 H new ATOM 0 HB3 PRO A 33 11.748 -30.179 -28.171 1.00 35.14 H new ATOM 0 HG2 PRO A 33 13.174 -32.390 -29.637 1.00 24.00 H new ATOM 0 HG3 PRO A 33 11.504 -32.317 -29.112 1.00 24.00 H new ATOM 0 HD2 PRO A 33 12.210 -31.810 -31.692 1.00 4.22 H new ATOM 0 HD3 PRO A 33 10.843 -31.009 -30.943 1.00 4.22 H new ATOM 453 N TRP A 34 15.298 -30.249 -30.660 1.00 33.05 N ATOM 454 CA TRP A 34 16.743 -30.404 -30.787 1.00 31.33 C ATOM 455 C TRP A 34 17.413 -29.060 -31.049 1.00 21.13 C ATOM 456 O TRP A 34 18.581 -28.864 -30.714 1.00 23.32 O ATOM 457 CB TRP A 34 17.074 -31.382 -31.914 1.00 2.20 C ATOM 458 CG TRP A 34 17.022 -32.818 -31.489 1.00 14.43 C ATOM 459 CD1 TRP A 34 15.913 -33.520 -31.109 1.00 52.20 C ATOM 460 CD2 TRP A 34 18.125 -33.726 -31.399 1.00 55.22 C ATOM 461 NE1 TRP A 34 16.262 -34.810 -30.788 1.00 22.22 N ATOM 462 CE2 TRP A 34 17.613 -34.962 -30.959 1.00 1.31 C ATOM 463 CE3 TRP A 34 19.495 -33.616 -31.649 1.00 20.21 C ATOM 464 CZ2 TRP A 34 18.424 -36.077 -30.763 1.00 51.34 C ATOM 465 CZ3 TRP A 34 20.299 -34.723 -31.454 1.00 41.34 C ATOM 466 CH2 TRP A 34 19.762 -35.941 -31.015 1.00 64.00 C ATOM 0 H TRP A 34 14.761 -30.668 -31.419 1.00 33.05 H new ATOM 0 HA TRP A 34 17.125 -30.802 -29.847 1.00 31.33 H new ATOM 0 HB2 TRP A 34 16.375 -31.228 -32.736 1.00 2.20 H new ATOM 0 HB3 TRP A 34 18.070 -31.160 -32.297 1.00 2.20 H new ATOM 0 HD1 TRP A 34 14.911 -33.120 -31.067 1.00 52.20 H new ATOM 0 HE1 TRP A 34 15.619 -35.537 -30.473 1.00 22.22 H new ATOM 0 HE3 TRP A 34 19.918 -32.682 -31.989 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 18.011 -37.016 -30.424 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 21.360 -34.648 -31.643 1.00 41.34 H new ATOM 0 HH2 TRP A 34 20.417 -36.788 -30.873 1.00 64.00 H new ATOM 477 N GLU A 35 16.666 -28.137 -31.649 1.00 40.34 N ATOM 478 CA GLU A 35 17.191 -26.812 -31.955 1.00 41.11 C ATOM 479 C GLU A 35 16.844 -25.819 -30.849 1.00 42.14 C ATOM 480 O GLU A 35 17.552 -24.835 -30.639 1.00 14.04 O ATOM 481 CB GLU A 35 16.637 -26.316 -33.293 1.00 52.12 C ATOM 482 CG GLU A 35 17.311 -26.943 -34.501 1.00 23.45 C ATOM 483 CD GLU A 35 16.890 -26.295 -35.806 1.00 60.13 C ATOM 484 OE1 GLU A 35 17.542 -25.313 -36.218 1.00 12.51 O ATOM 485 OE2 GLU A 35 15.908 -26.771 -36.414 1.00 13.23 O1- ATOM 0 H GLU A 35 15.697 -28.283 -31.932 1.00 40.34 H new ATOM 0 HA GLU A 35 18.276 -26.887 -32.024 1.00 41.11 H new ATOM 0 HB2 GLU A 35 15.568 -26.526 -33.334 1.00 52.12 H new ATOM 0 HB3 GLU A 35 16.751 -25.233 -33.345 1.00 52.12 H new ATOM 0 HG2 GLU A 35 18.392 -26.862 -34.392 1.00 23.45 H new ATOM 0 HG3 GLU A 35 17.073 -28.006 -34.534 1.00 23.45 H new ATOM 492 N MET A 36 15.748 -26.087 -30.146 1.00 33.20 N ATOM 493 CA MET A 36 15.307 -25.217 -29.060 1.00 3.31 C ATOM 494 C MET A 36 14.096 -25.811 -28.347 1.00 44.42 C ATOM 495 O MET A 36 13.047 -26.019 -28.955 1.00 13.52 O ATOM 496 CB MET A 36 14.965 -23.826 -29.600 1.00 25.43 C ATOM 497 CG MET A 36 13.924 -23.842 -30.707 1.00 51.42 C ATOM 498 SD MET A 36 12.330 -23.192 -30.170 1.00 3.53 S ATOM 499 CE MET A 36 12.370 -21.556 -30.899 1.00 51.10 C ATOM 0 H MET A 36 15.150 -26.897 -30.308 1.00 33.20 H new ATOM 0 HA MET A 36 16.123 -25.130 -28.342 1.00 3.31 H new ATOM 0 HB2 MET A 36 14.602 -23.206 -28.780 1.00 25.43 H new ATOM 0 HB3 MET A 36 15.875 -23.357 -29.975 1.00 25.43 H new ATOM 0 HG2 MET A 36 14.287 -23.254 -31.550 1.00 51.42 H new ATOM 0 HG3 MET A 36 13.794 -24.864 -31.064 1.00 51.42 H new ATOM 0 HE1 MET A 36 11.449 -21.026 -30.655 1.00 51.10 H new ATOM 0 HE2 MET A 36 13.222 -21.003 -30.504 1.00 51.10 H new ATOM 0 HE3 MET A 36 12.463 -21.642 -31.982 1.00 51.10 H new ATOM 509 N MET A 37 14.250 -26.081 -27.056 1.00 71.20 N ATOM 510 CA MET A 37 13.168 -26.650 -26.260 1.00 3.25 C ATOM 511 C MET A 37 12.623 -25.624 -25.272 1.00 23.34 C ATOM 512 O MET A 37 13.329 -25.189 -24.361 1.00 74.32 O ATOM 513 CB MET A 37 13.656 -27.890 -25.509 1.00 11.53 C ATOM 514 CG MET A 37 12.556 -28.900 -25.224 1.00 13.30 C ATOM 515 SD MET A 37 13.050 -30.142 -24.013 1.00 24.21 S ATOM 516 CE MET A 37 12.716 -29.273 -22.483 1.00 55.23 C ATOM 0 H MET A 37 15.113 -25.915 -26.538 1.00 71.20 H new ATOM 0 HA MET A 37 12.364 -26.938 -26.938 1.00 3.25 H new ATOM 0 HB2 MET A 37 14.439 -28.373 -26.093 1.00 11.53 H new ATOM 0 HB3 MET A 37 14.106 -27.580 -24.566 1.00 11.53 H new ATOM 0 HG2 MET A 37 11.672 -28.376 -24.861 1.00 13.30 H new ATOM 0 HG3 MET A 37 12.274 -29.396 -26.153 1.00 13.30 H new ATOM 0 HE1 MET A 37 12.971 -29.913 -21.638 1.00 55.23 H new ATOM 0 HE2 MET A 37 13.315 -28.363 -22.443 1.00 55.23 H new ATOM 0 HE3 MET A 37 11.658 -29.014 -22.435 1.00 55.23 H new ATOM 526 N VAL A 38 11.363 -25.242 -25.456 1.00 42.54 N ATOM 527 CA VAL A 38 10.724 -24.268 -24.579 1.00 13.22 C ATOM 528 C VAL A 38 9.990 -24.958 -23.434 1.00 44.13 C ATOM 529 O VAL A 38 9.030 -25.695 -23.653 1.00 72.31 O ATOM 530 CB VAL A 38 9.728 -23.385 -25.354 1.00 4.42 C ATOM 531 CG1 VAL A 38 9.207 -22.263 -24.469 1.00 2.14 C ATOM 532 CG2 VAL A 38 10.378 -22.826 -26.611 1.00 70.50 C ATOM 0 H VAL A 38 10.765 -25.592 -26.204 1.00 42.54 H new ATOM 0 HA VAL A 38 11.516 -23.639 -24.172 1.00 13.22 H new ATOM 0 HB VAL A 38 8.880 -24.001 -25.654 1.00 4.42 H new ATOM 0 HG11 VAL A 38 8.505 -21.650 -25.034 1.00 2.14 H new ATOM 0 HG12 VAL A 38 8.701 -22.688 -23.602 1.00 2.14 H new ATOM 0 HG13 VAL A 38 10.041 -21.645 -24.136 1.00 2.14 H new ATOM 0 HG21 VAL A 38 9.660 -22.205 -27.146 1.00 70.50 H new ATOM 0 HG22 VAL A 38 11.244 -22.225 -26.336 1.00 70.50 H new ATOM 0 HG23 VAL A 38 10.696 -23.648 -27.253 1.00 70.50 H new ATOM 542 N GLY A 39 10.450 -24.712 -22.211 1.00 31.04 N ATOM 543 CA GLY A 39 9.826 -25.317 -21.049 1.00 30.31 C ATOM 544 C GLY A 39 9.941 -24.449 -19.811 1.00 42.01 C ATOM 545 O GLY A 39 10.156 -24.952 -18.710 1.00 72.02 O ATOM 0 H GLY A 39 11.243 -24.105 -22.004 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.773 -25.504 -21.262 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.288 -26.285 -20.855 1.00 30.31 H new ATOM 549 N ASN A 40 9.798 -23.140 -19.994 1.00 11.25 N ATOM 550 CA ASN A 40 9.890 -22.199 -18.883 1.00 54.44 C ATOM 551 C ASN A 40 8.548 -21.517 -18.635 1.00 3.04 C ATOM 552 O ASN A 40 7.639 -21.593 -19.462 1.00 62.31 O ATOM 553 CB ASN A 40 10.965 -21.147 -19.166 1.00 63.10 C ATOM 554 CG ASN A 40 12.353 -21.619 -18.779 1.00 1.14 C ATOM 555 OD1 ASN A 40 13.221 -21.798 -19.633 1.00 71.25 O ATOM 556 ND2 ASN A 40 12.568 -21.824 -17.484 1.00 2.43 N ATOM 0 H ASN A 40 9.618 -22.707 -20.900 1.00 11.25 H new ATOM 0 HA ASN A 40 10.164 -22.758 -17.988 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.953 -20.895 -20.226 1.00 63.10 H new ATOM 0 HB3 ASN A 40 10.729 -20.234 -18.619 1.00 63.10 H new ATOM 0 HD21 ASN A 40 13.482 -22.143 -17.163 1.00 2.43 H new ATOM 0 HD22 ASN A 40 11.819 -21.663 -16.811 1.00 2.43 H new ATOM 563 N CYS A 41 8.431 -20.852 -17.491 1.00 51.42 N ATOM 564 CA CYS A 41 7.202 -20.156 -17.133 1.00 20.30 C ATOM 565 C CYS A 41 7.474 -18.682 -16.845 1.00 31.30 C ATOM 566 O CYS A 41 8.363 -18.346 -16.063 1.00 40.32 O ATOM 567 CB CYS A 41 6.555 -20.814 -15.912 1.00 0.44 C ATOM 568 SG CYS A 41 6.429 -22.628 -16.024 1.00 55.12 S ATOM 0 H CYS A 41 9.174 -20.781 -16.795 1.00 51.42 H new ATOM 0 HA CYS A 41 6.518 -20.222 -17.979 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.132 -20.555 -15.024 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.556 -20.399 -15.775 1.00 0.44 H new ATOM 573 N MET A 42 6.703 -17.808 -17.484 1.00 53.30 N ATOM 574 CA MET A 42 6.860 -16.370 -17.295 1.00 21.52 C ATOM 575 C MET A 42 5.590 -15.756 -16.715 1.00 20.43 C ATOM 576 O MET A 42 4.532 -16.385 -16.707 1.00 34.13 O ATOM 577 CB MET A 42 7.205 -15.695 -18.624 1.00 53.43 C ATOM 578 CG MET A 42 8.581 -16.068 -19.155 1.00 41.14 C ATOM 579 SD MET A 42 8.534 -17.488 -20.266 1.00 53.01 S ATOM 580 CE MET A 42 10.067 -17.265 -21.164 1.00 72.33 C ATOM 0 H MET A 42 5.964 -18.070 -18.137 1.00 53.30 H new ATOM 0 HA MET A 42 7.675 -16.208 -16.590 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.453 -15.965 -19.365 1.00 53.43 H new ATOM 0 HB3 MET A 42 7.154 -14.614 -18.497 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.007 -15.214 -19.681 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.242 -16.289 -18.317 1.00 41.14 H new ATOM 0 HE1 MET A 42 10.182 -18.068 -21.892 1.00 72.33 H new ATOM 0 HE2 MET A 42 10.049 -16.306 -21.681 1.00 72.33 H new ATOM 0 HE3 MET A 42 10.904 -17.285 -20.466 1.00 72.33 H new ATOM 590 N CYS A 43 5.702 -14.524 -16.229 1.00 74.21 N ATOM 591 CA CYS A 43 4.564 -13.825 -15.646 1.00 60.30 C ATOM 592 C CYS A 43 3.546 -13.452 -16.719 1.00 73.54 C ATOM 593 O CYS A 43 3.909 -13.130 -17.849 1.00 71.21 O ATOM 594 CB CYS A 43 5.033 -12.566 -14.914 1.00 43.12 C ATOM 595 SG CYS A 43 5.961 -12.899 -13.382 1.00 54.10 S ATOM 0 H CYS A 43 6.571 -13.989 -16.228 1.00 74.21 H new ATOM 0 HA CYS A 43 4.085 -14.496 -14.933 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.660 -11.980 -15.586 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.164 -11.953 -14.674 1.00 43.12 H new ATOM 600 N GLY A 44 2.267 -13.500 -16.357 1.00 14.33 N ATOM 601 CA GLY A 44 1.216 -13.165 -17.300 1.00 44.32 C ATOM 602 C GLY A 44 -0.030 -12.639 -16.616 1.00 23.01 C ATOM 603 O GLY A 44 -0.200 -12.770 -15.403 1.00 4.13 O ATOM 0 H GLY A 44 1.940 -13.765 -15.428 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.586 -12.416 -18.001 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.960 -14.049 -17.884 1.00 44.32 H new ATOM 607 N PRO A 45 -0.926 -12.025 -17.402 1.00 71.13 N ATOM 608 CA PRO A 45 -2.177 -11.462 -16.886 1.00 61.02 C ATOM 609 C PRO A 45 -3.160 -12.541 -16.443 1.00 2.25 C ATOM 610 O PRO A 45 -3.274 -13.590 -17.079 1.00 13.31 O ATOM 611 CB PRO A 45 -2.738 -10.687 -18.082 1.00 31.32 C ATOM 612 CG PRO A 45 -2.150 -11.357 -19.275 1.00 74.25 C ATOM 613 CD PRO A 45 -0.787 -11.832 -18.856 1.00 54.25 C ATOM 0 HA PRO A 45 -2.012 -10.847 -16.001 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.827 -10.725 -18.103 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.456 -9.635 -18.040 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.771 -12.192 -19.599 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.081 -10.666 -20.115 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.512 -12.758 -19.360 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.016 -11.099 -19.092 1.00 54.25 H new ATOM 621 N LYS A 46 -3.868 -12.279 -15.350 1.00 25.15 N ATOM 622 CA LYS A 46 -4.842 -13.227 -14.823 1.00 20.42 C ATOM 623 C LYS A 46 -6.096 -13.257 -15.689 1.00 33.01 C ATOM 624 O LYS A 46 -6.446 -12.263 -16.325 1.00 11.24 O ATOM 625 CB LYS A 46 -5.211 -12.862 -13.383 1.00 1.45 C ATOM 626 CG LYS A 46 -6.018 -11.580 -13.269 1.00 72.24 C ATOM 627 CD LYS A 46 -5.878 -10.953 -11.892 1.00 12.44 C ATOM 628 CE LYS A 46 -7.078 -10.085 -11.550 1.00 44.42 C ATOM 629 NZ LYS A 46 -6.861 -9.306 -10.299 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.785 -11.417 -14.811 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.390 -14.219 -14.836 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -5.781 -13.681 -12.944 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -4.297 -12.760 -12.797 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -5.686 -10.871 -14.028 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -7.069 -11.791 -13.468 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -5.770 -11.738 -11.143 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -4.970 -10.351 -11.856 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -7.277 -9.400 -12.374 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -7.961 -10.714 -11.437 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -7.702 -8.727 -10.100 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -6.696 -9.960 -9.507 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -6.034 -8.687 -10.415 1.00 24.24 H new ATOM 643 N ALA A 47 -6.770 -14.403 -15.707 1.00 22.23 N ATOM 644 CA ALA A 47 -7.988 -14.560 -16.493 1.00 31.14 C ATOM 645 C ALA A 47 -9.227 -14.348 -15.632 1.00 12.32 C ATOM 646 O ALA A 47 -10.311 -14.065 -16.145 1.00 44.13 O ATOM 647 CB ALA A 47 -8.023 -15.935 -17.144 1.00 35.23 C ATOM 0 H ALA A 47 -6.493 -15.235 -15.187 1.00 22.23 H new ATOM 0 HA ALA A 47 -7.987 -13.801 -17.275 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -8.938 -16.038 -17.728 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -7.160 -16.049 -17.799 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -7.997 -16.704 -16.372 1.00 35.23 H new