USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=7 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= -0.778 K(o=-1.4,f=-4.1) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.584 K(o=-1.4,f=-2.9!) USER MOD Single : A 5 MET CE :methyl -154:sc= -0.301 (180deg=-2.09) USER MOD Single : A 6 THR OG1 : rot 180:sc=1.56e-05 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= -0.0741 X(o=-0.074,f=-0.012) USER MOD Single : A 16 HIS : no HD1:sc= -0.155 X(o=-0.16,f=-0.11) USER MOD Single : A 22 SER OG : rot -130:sc= 0 USER MOD Single : A 26 SER OG : rot -15:sc= 0.44! USER MOD Single : A 27 ASN : amide:sc= -0.284 K(o=-0.28,f=-4.2!) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl -167:sc= 0 (180deg=-0.104) USER MOD Single : A 40 ASN : amide:sc= -0.0115 K(o=-0.011,f=-1.3) 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 5.058 -3.596 -5.183 1.00 43.42 N ATOM 35 CA GLU A 3 6.321 -3.679 -5.908 1.00 42.31 C ATOM 36 C GLU A 3 6.460 -5.030 -6.605 1.00 32.55 C ATOM 37 O GLU A 3 7.183 -5.911 -6.138 1.00 3.34 O ATOM 38 CB GLU A 3 7.498 -3.461 -4.955 1.00 44.03 C ATOM 39 CG GLU A 3 7.354 -2.225 -4.082 1.00 44.43 C ATOM 40 CD GLU A 3 8.434 -2.131 -3.023 1.00 14.00 C ATOM 41 OE1 GLU A 3 8.266 -2.746 -1.949 1.00 60.41 O ATOM 42 OE2 GLU A 3 9.446 -1.441 -3.266 1.00 34.25 O1- ATOM 0 HA GLU A 3 6.327 -2.896 -6.666 1.00 42.31 H new ATOM 0 HB2 GLU A 3 7.604 -4.337 -4.315 1.00 44.03 H new ATOM 0 HB3 GLU A 3 8.416 -3.379 -5.537 1.00 44.03 H new ATOM 0 HG2 GLU A 3 7.388 -1.335 -4.710 1.00 44.43 H new ATOM 0 HG3 GLU A 3 6.377 -2.237 -3.599 1.00 44.43 H new ATOM 49 N CYS A 4 5.762 -5.187 -7.723 1.00 44.43 N ATOM 50 CA CYS A 4 5.805 -6.429 -8.486 1.00 43.44 C ATOM 51 C CYS A 4 6.290 -6.177 -9.910 1.00 13.12 C ATOM 52 O CYS A 4 6.702 -5.068 -10.249 1.00 11.42 O ATOM 53 CB CYS A 4 4.421 -7.083 -8.514 1.00 71.32 C ATOM 54 SG CYS A 4 3.128 -6.052 -9.278 1.00 14.43 S ATOM 0 H CYS A 4 5.158 -4.468 -8.122 1.00 44.43 H new ATOM 0 HA CYS A 4 6.508 -7.103 -7.996 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.487 -8.026 -9.057 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.124 -7.323 -7.493 1.00 71.32 H new ATOM 59 N MET A 5 6.237 -7.214 -10.739 1.00 53.43 N ATOM 60 CA MET A 5 6.670 -7.105 -12.128 1.00 64.25 C ATOM 61 C MET A 5 5.519 -7.408 -13.081 1.00 74.04 C ATOM 62 O MET A 5 4.499 -7.974 -12.682 1.00 44.04 O ATOM 63 CB MET A 5 7.835 -8.058 -12.398 1.00 61.24 C ATOM 64 CG MET A 5 8.962 -7.943 -11.384 1.00 34.21 C ATOM 65 SD MET A 5 10.319 -9.080 -11.721 1.00 40.45 S ATOM 66 CE MET A 5 9.511 -10.658 -11.466 1.00 11.32 C ATOM 0 H MET A 5 5.899 -8.139 -10.474 1.00 53.43 H new ATOM 0 HA MET A 5 7.001 -6.081 -12.300 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.463 -9.082 -12.400 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.232 -7.861 -13.394 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.341 -6.921 -11.383 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.569 -8.138 -10.386 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.252 -11.404 -11.180 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.768 -10.563 -10.674 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.020 -10.969 -12.388 1.00 11.32 H new ATOM 76 N THR A 6 5.686 -7.028 -14.345 1.00 41.24 N ATOM 77 CA THR A 6 4.660 -7.258 -15.354 1.00 50.54 C ATOM 78 C THR A 6 4.944 -8.530 -16.146 1.00 3.51 C ATOM 79 O THR A 6 5.954 -9.198 -15.924 1.00 45.04 O ATOM 80 CB THR A 6 4.558 -6.072 -16.331 1.00 32.04 C ATOM 81 OG1 THR A 6 5.861 -5.711 -16.803 1.00 72.12 O ATOM 82 CG2 THR A 6 3.907 -4.872 -15.659 1.00 74.52 C ATOM 0 H THR A 6 6.522 -6.560 -14.693 1.00 41.24 H new ATOM 0 HA THR A 6 3.714 -7.366 -14.824 1.00 50.54 H new ATOM 0 HB THR A 6 3.939 -6.378 -17.174 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.786 -4.957 -17.425 1.00 72.12 H new ATOM 0 HG21 THR A 6 3.846 -4.047 -16.368 1.00 74.52 H new ATOM 0 HG22 THR A 6 2.904 -5.141 -15.327 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.504 -4.568 -14.799 1.00 74.52 H new ATOM 90 N ASP A 7 4.046 -8.858 -17.069 1.00 50.52 N ATOM 91 CA ASP A 7 4.202 -10.050 -17.895 1.00 45.45 C ATOM 92 C ASP A 7 5.400 -9.913 -18.828 1.00 74.12 C ATOM 93 O ASP A 7 5.767 -8.808 -19.225 1.00 42.33 O ATOM 94 CB ASP A 7 2.931 -10.300 -18.710 1.00 52.12 C ATOM 95 CG ASP A 7 2.699 -9.235 -19.761 1.00 45.04 C ATOM 96 OD1 ASP A 7 3.372 -9.281 -20.812 1.00 72.44 O1- ATOM 97 OD2 ASP A 7 1.843 -8.352 -19.535 1.00 31.12 O ATOM 0 H ASP A 7 3.204 -8.316 -17.264 1.00 50.52 H new ATOM 0 HA ASP A 7 4.375 -10.900 -17.235 1.00 45.45 H new ATOM 0 HB2 ASP A 7 2.999 -11.275 -19.193 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.073 -10.336 -18.038 1.00 52.12 H new ATOM 102 N GLY A 8 6.008 -11.044 -19.174 1.00 25.13 N ATOM 103 CA GLY A 8 7.160 -11.027 -20.056 1.00 32.31 C ATOM 104 C GLY A 8 8.459 -11.287 -19.319 1.00 51.44 C ATOM 105 O GLY A 8 9.465 -11.653 -19.928 1.00 71.21 O ATOM 0 H GLY A 8 5.723 -11.971 -18.859 1.00 25.13 H new ATOM 0 HA2 GLY A 8 7.030 -11.780 -20.833 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.217 -10.060 -20.556 1.00 32.31 H new ATOM 109 N THR A 9 8.439 -11.097 -18.004 1.00 2.55 N ATOM 110 CA THR A 9 9.624 -11.310 -17.184 1.00 54.50 C ATOM 111 C THR A 9 9.617 -12.699 -16.556 1.00 5.11 C ATOM 112 O THR A 9 8.682 -13.065 -15.843 1.00 64.31 O ATOM 113 CB THR A 9 9.731 -10.255 -16.066 1.00 71.32 C ATOM 114 OG1 THR A 9 9.817 -8.944 -16.636 1.00 70.11 O ATOM 115 CG2 THR A 9 10.949 -10.515 -15.190 1.00 54.00 C ATOM 0 H THR A 9 7.615 -10.796 -17.484 1.00 2.55 H new ATOM 0 HA THR A 9 10.486 -11.218 -17.845 1.00 54.50 H new ATOM 0 HB THR A 9 8.837 -10.323 -15.446 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.883 -8.279 -15.919 1.00 70.11 H new ATOM 0 HG21 THR A 9 11.003 -9.757 -14.408 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.865 -11.502 -14.734 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.851 -10.472 -15.800 1.00 54.00 H new ATOM 123 N VAL A 10 10.665 -13.471 -16.825 1.00 35.44 N ATOM 124 CA VAL A 10 10.779 -14.820 -16.286 1.00 45.31 C ATOM 125 C VAL A 10 10.584 -14.826 -14.773 1.00 44.22 C ATOM 126 O VAL A 10 11.004 -13.901 -14.079 1.00 62.21 O ATOM 127 CB VAL A 10 12.149 -15.443 -16.617 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.234 -16.863 -16.078 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.396 -15.418 -18.118 1.00 51.34 C ATOM 0 H VAL A 10 11.447 -13.185 -17.413 1.00 35.44 H new ATOM 0 HA VAL A 10 9.994 -15.415 -16.754 1.00 45.31 H new ATOM 0 HB VAL A 10 12.925 -14.850 -16.134 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.208 -17.287 -16.321 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.104 -16.850 -14.996 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.451 -17.471 -16.530 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.368 -15.862 -18.334 1.00 51.34 H new ATOM 0 HG22 VAL A 10 11.616 -15.987 -18.625 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.381 -14.387 -18.472 1.00 51.34 H new ATOM 139 N CYS A 11 9.943 -15.876 -14.270 1.00 12.15 N ATOM 140 CA CYS A 11 9.691 -16.003 -12.840 1.00 30.32 C ATOM 141 C CYS A 11 9.825 -17.456 -12.391 1.00 10.33 C ATOM 142 O CYS A 11 9.731 -18.378 -13.202 1.00 15.02 O ATOM 143 CB CYS A 11 8.295 -15.479 -12.498 1.00 15.03 C ATOM 144 SG CYS A 11 6.940 -16.399 -13.296 1.00 63.14 S ATOM 0 H CYS A 11 9.589 -16.651 -14.831 1.00 12.15 H new ATOM 0 HA CYS A 11 10.435 -15.407 -12.311 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.159 -15.517 -11.417 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.230 -14.431 -12.791 1.00 15.03 H new ATOM 149 N TYR A 12 10.043 -17.652 -11.096 1.00 44.13 N ATOM 150 CA TYR A 12 10.192 -18.991 -10.540 1.00 0.11 C ATOM 151 C TYR A 12 9.376 -19.144 -9.259 1.00 74.21 C ATOM 152 O TYR A 12 9.512 -18.351 -8.326 1.00 1.51 O ATOM 153 CB TYR A 12 11.666 -19.288 -10.256 1.00 24.32 C ATOM 154 CG TYR A 12 12.378 -19.968 -11.405 1.00 0.02 C ATOM 155 CD1 TYR A 12 12.726 -19.260 -12.549 1.00 53.52 C ATOM 156 CD2 TYR A 12 12.702 -21.318 -11.344 1.00 65.24 C ATOM 157 CE1 TYR A 12 13.376 -19.879 -13.599 1.00 2.34 C ATOM 158 CE2 TYR A 12 13.354 -21.944 -12.390 1.00 72.31 C ATOM 159 CZ TYR A 12 13.687 -21.219 -13.515 1.00 4.11 C ATOM 160 OH TYR A 12 14.336 -21.838 -14.560 1.00 13.10 O ATOM 0 H TYR A 12 10.121 -16.900 -10.411 1.00 44.13 H new ATOM 0 HA TYR A 12 9.819 -19.704 -11.275 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.178 -18.354 -10.023 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.737 -19.920 -9.370 1.00 24.32 H new ATOM 0 HD1 TYR A 12 12.485 -18.210 -12.618 1.00 53.52 H new ATOM 0 HD2 TYR A 12 12.440 -21.888 -10.465 1.00 65.24 H new ATOM 0 HE1 TYR A 12 13.639 -19.315 -14.482 1.00 2.34 H new ATOM 0 HE2 TYR A 12 13.601 -22.993 -12.327 1.00 72.31 H new ATOM 0 HH TYR A 12 14.482 -22.782 -14.341 1.00 13.10 H new ATOM 170 N ILE A 13 8.531 -20.167 -9.223 1.00 52.31 N ATOM 171 CA ILE A 13 7.693 -20.425 -8.057 1.00 74.23 C ATOM 172 C ILE A 13 8.543 -20.713 -6.824 1.00 32.24 C ATOM 173 O ILE A 13 8.086 -20.553 -5.691 1.00 73.10 O ATOM 174 CB ILE A 13 6.742 -21.611 -8.299 1.00 40.51 C ATOM 175 CG1 ILE A 13 5.980 -21.422 -9.612 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.773 -21.758 -7.135 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.183 -20.138 -9.670 1.00 42.45 C ATOM 0 H ILE A 13 8.407 -20.831 -9.987 1.00 52.31 H new ATOM 0 HA ILE A 13 7.102 -19.525 -7.887 1.00 74.23 H new ATOM 0 HB ILE A 13 7.334 -22.523 -8.372 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.689 -21.437 -10.439 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.305 -22.266 -9.755 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.107 -22.601 -7.320 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.332 -21.933 -6.216 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.185 -20.846 -7.034 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.669 -20.072 -10.629 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.449 -20.128 -8.864 1.00 42.45 H new ATOM 0 HD13 ILE A 13 5.855 -19.287 -9.559 1.00 42.45 H new ATOM 189 N HIS A 14 9.782 -21.136 -7.051 1.00 72.23 N ATOM 190 CA HIS A 14 10.698 -21.443 -5.958 1.00 63.03 C ATOM 191 C HIS A 14 11.825 -20.416 -5.887 1.00 52.10 C ATOM 192 O HIS A 14 12.954 -20.745 -5.530 1.00 74.11 O ATOM 193 CB HIS A 14 11.281 -22.846 -6.131 1.00 43.14 C ATOM 194 CG HIS A 14 11.631 -23.514 -4.838 1.00 25.13 C ATOM 195 ND1 HIS A 14 12.867 -24.072 -4.589 1.00 72.34 N ATOM 196 CD2 HIS A 14 10.899 -23.710 -3.717 1.00 61.22 C ATOM 197 CE1 HIS A 14 12.880 -24.584 -3.371 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.697 -24.378 -2.820 1.00 60.40 N ATOM 0 H HIS A 14 10.175 -21.274 -7.982 1.00 72.23 H new ATOM 0 HA HIS A 14 10.136 -21.404 -5.025 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.562 -23.465 -6.667 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.175 -22.785 -6.752 1.00 43.14 H new ATOM 0 HD2 HIS A 14 9.877 -23.399 -3.557 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.715 -25.085 -2.905 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.421 -24.668 -1.882 1.00 60.40 H new ATOM 206 N ASN A 15 11.506 -19.172 -6.231 1.00 40.24 N ATOM 207 CA ASN A 15 12.492 -18.098 -6.207 1.00 62.35 C ATOM 208 C ASN A 15 11.968 -16.895 -5.428 1.00 0.52 C ATOM 209 O ASN A 15 12.475 -15.781 -5.569 1.00 14.32 O ATOM 210 CB ASN A 15 12.854 -17.677 -7.632 1.00 12.34 C ATOM 211 CG ASN A 15 14.046 -16.741 -7.675 1.00 21.33 C ATOM 212 OD1 ASN A 15 13.980 -15.660 -8.261 1.00 12.12 O ATOM 213 ND2 ASN A 15 15.145 -17.153 -7.053 1.00 4.23 N ATOM 0 H ASN A 15 10.574 -18.884 -6.529 1.00 40.24 H new ATOM 0 HA ASN A 15 13.386 -18.471 -5.707 1.00 62.35 H new ATOM 0 HB2 ASN A 15 13.072 -18.565 -8.226 1.00 12.34 H new ATOM 0 HB3 ASN A 15 11.995 -17.188 -8.092 1.00 12.34 H new ATOM 0 HD21 ASN A 15 15.979 -16.566 -7.048 1.00 4.23 H new ATOM 0 HD22 ASN A 15 15.155 -18.057 -6.580 1.00 4.23 H new ATOM 220 N HIS A 16 10.950 -17.127 -4.606 1.00 21.53 N ATOM 221 CA HIS A 16 10.357 -16.063 -3.803 1.00 5.04 C ATOM 222 C HIS A 16 9.987 -14.867 -4.675 1.00 15.21 C ATOM 223 O HIS A 16 10.000 -13.725 -4.217 1.00 64.14 O ATOM 224 CB HIS A 16 11.324 -15.627 -2.702 1.00 42.54 C ATOM 225 CG HIS A 16 10.657 -14.913 -1.567 1.00 41.41 C ATOM 226 ND1 HIS A 16 11.213 -13.821 -0.934 1.00 35.22 N ATOM 227 CD2 HIS A 16 9.472 -15.139 -0.953 1.00 2.23 C ATOM 228 CE1 HIS A 16 10.400 -13.408 0.021 1.00 40.44 C ATOM 229 NE2 HIS A 16 9.336 -14.190 0.031 1.00 23.44 N ATOM 0 H HIS A 16 10.518 -18.042 -4.478 1.00 21.53 H new ATOM 0 HA HIS A 16 9.448 -16.451 -3.344 1.00 5.04 H new ATOM 0 HB2 HIS A 16 11.840 -16.505 -2.315 1.00 42.54 H new ATOM 0 HB3 HIS A 16 12.084 -14.975 -3.134 1.00 42.54 H new ATOM 0 HD2 HIS A 16 8.765 -15.920 -1.192 1.00 2.23 H new ATOM 0 HE1 HIS A 16 10.576 -12.572 0.682 1.00 40.44 H new ATOM 0 HE2 HIS A 16 8.542 -14.104 0.666 1.00 23.44 H new ATOM 237 N ASN A 17 9.656 -15.139 -5.933 1.00 3.14 N ATOM 238 CA ASN A 17 9.284 -14.085 -6.870 1.00 11.04 C ATOM 239 C ASN A 17 7.794 -13.771 -6.772 1.00 52.30 C ATOM 240 O ASN A 17 6.952 -14.660 -6.906 1.00 63.50 O ATOM 241 CB ASN A 17 9.637 -14.495 -8.300 1.00 51.01 C ATOM 242 CG ASN A 17 11.083 -14.198 -8.647 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.802 -13.567 -7.873 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.516 -14.653 -9.818 1.00 35.03 N ATOM 0 H ASN A 17 9.638 -16.080 -6.327 1.00 3.14 H new ATOM 0 HA ASN A 17 9.845 -13.188 -6.609 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.448 -15.561 -8.427 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.984 -13.970 -8.997 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.480 -14.483 -10.106 1.00 35.03 H new ATOM 0 HD22 ASN A 17 10.885 -15.172 -10.429 1.00 35.03 H new ATOM 251 N ASP A 18 7.475 -12.504 -6.536 1.00 51.43 N ATOM 252 CA ASP A 18 6.086 -12.073 -6.422 1.00 64.53 C ATOM 253 C ASP A 18 5.675 -11.239 -7.632 1.00 73.24 C ATOM 254 O ASP A 18 6.102 -10.094 -7.785 1.00 50.11 O ATOM 255 CB ASP A 18 5.885 -11.266 -5.138 1.00 73.32 C ATOM 256 CG ASP A 18 4.453 -11.312 -4.645 1.00 14.45 C ATOM 257 OD1 ASP A 18 3.551 -11.578 -5.466 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 4.233 -11.081 -3.437 1.00 55.02 O ATOM 0 H ASP A 18 8.159 -11.756 -6.420 1.00 51.43 H new ATOM 0 HA ASP A 18 5.456 -12.962 -6.386 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.546 -11.652 -4.362 1.00 73.32 H new ATOM 0 HB3 ASP A 18 6.172 -10.230 -5.315 1.00 73.32 H new ATOM 263 N CYS A 19 4.844 -11.821 -8.490 1.00 75.22 N ATOM 264 CA CYS A 19 4.375 -11.134 -9.687 1.00 73.43 C ATOM 265 C CYS A 19 2.877 -10.857 -9.604 1.00 20.43 C ATOM 266 O CYS A 19 2.087 -11.743 -9.275 1.00 74.30 O ATOM 267 CB CYS A 19 4.682 -11.969 -10.932 1.00 30.41 C ATOM 268 SG CYS A 19 6.233 -11.510 -11.771 1.00 52.10 S ATOM 0 H CYS A 19 4.481 -12.768 -8.378 1.00 75.22 H new ATOM 0 HA CYS A 19 4.899 -10.181 -9.758 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.732 -13.020 -10.648 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.857 -11.868 -11.637 1.00 30.41 H new ATOM 273 N CYS A 20 2.492 -9.620 -9.903 1.00 50.11 N ATOM 274 CA CYS A 20 1.090 -9.224 -9.862 1.00 31.34 C ATOM 275 C CYS A 20 0.231 -10.180 -10.686 1.00 20.44 C ATOM 276 O CYS A 20 -0.953 -10.367 -10.404 1.00 3.33 O ATOM 277 CB CYS A 20 0.926 -7.796 -10.385 1.00 2.50 C ATOM 278 SG CYS A 20 1.067 -6.514 -9.098 1.00 3.24 S ATOM 0 H CYS A 20 3.132 -8.875 -10.176 1.00 50.11 H new ATOM 0 HA CYS A 20 0.757 -9.265 -8.825 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.680 -7.612 -11.151 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.047 -7.706 -10.867 1.00 2.50 H new ATOM 283 N GLY A 21 0.836 -10.782 -11.705 1.00 4.05 N ATOM 284 CA GLY A 21 0.112 -11.711 -12.554 1.00 14.51 C ATOM 285 C GLY A 21 0.436 -13.158 -12.240 1.00 60.30 C ATOM 286 O GLY A 21 1.295 -13.441 -11.404 1.00 2.41 O ATOM 0 H GLY A 21 1.814 -10.643 -11.958 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.959 -11.548 -12.435 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.351 -11.507 -13.598 1.00 14.51 H new ATOM 290 N SER A 22 -0.254 -14.076 -12.909 1.00 34.21 N ATOM 291 CA SER A 22 -0.038 -15.501 -12.691 1.00 13.24 C ATOM 292 C SER A 22 0.915 -16.072 -13.736 1.00 33.30 C ATOM 293 O SER A 22 0.810 -15.764 -14.925 1.00 11.40 O ATOM 294 CB SER A 22 -1.370 -16.253 -12.736 1.00 62.32 C ATOM 295 OG SER A 22 -1.893 -16.442 -11.432 1.00 63.51 O ATOM 0 H SER A 22 -0.967 -13.859 -13.606 1.00 34.21 H new ATOM 0 HA SER A 22 0.411 -15.628 -11.706 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.085 -15.696 -13.341 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.229 -17.220 -13.219 1.00 62.32 H new ATOM 0 HG SER A 22 -2.139 -17.383 -11.311 1.00 63.51 H new ATOM 301 N CYS A 23 1.848 -16.906 -13.286 1.00 2.02 N ATOM 302 CA CYS A 23 2.821 -17.521 -14.180 1.00 53.42 C ATOM 303 C CYS A 23 2.152 -18.545 -15.092 1.00 53.25 C ATOM 304 O CYS A 23 1.456 -19.448 -14.624 1.00 73.54 O ATOM 305 CB CYS A 23 3.934 -18.191 -13.372 1.00 75.30 C ATOM 306 SG CYS A 23 5.163 -17.030 -12.694 1.00 34.41 S ATOM 0 H CYS A 23 1.950 -17.171 -12.306 1.00 2.02 H new ATOM 0 HA CYS A 23 3.253 -16.736 -14.801 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.486 -18.750 -12.550 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.445 -18.914 -14.008 1.00 75.30 H new ATOM 311 N LEU A 24 2.367 -18.399 -16.394 1.00 23.14 N ATOM 312 CA LEU A 24 1.786 -19.311 -17.373 1.00 53.44 C ATOM 313 C LEU A 24 2.872 -20.108 -18.088 1.00 2.44 C ATOM 314 O LEU A 24 3.702 -19.544 -18.801 1.00 53.31 O ATOM 315 CB LEU A 24 0.954 -18.532 -18.393 1.00 12.13 C ATOM 316 CG LEU A 24 -0.360 -17.943 -17.880 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.072 -17.179 -18.986 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.255 -19.040 -17.324 1.00 1.12 C ATOM 0 H LEU A 24 2.940 -17.657 -16.797 1.00 23.14 H new ATOM 0 HA LEU A 24 1.139 -20.010 -16.843 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.565 -17.719 -18.784 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.730 -19.194 -19.230 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.133 -17.245 -17.074 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -2.005 -16.767 -18.601 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.434 -16.367 -19.336 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.287 -17.854 -19.814 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.186 -18.602 -16.963 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.474 -19.763 -18.109 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.747 -19.542 -16.500 1.00 1.12 H new ATOM 330 N CYS A 25 2.859 -21.422 -17.893 1.00 10.23 N ATOM 331 CA CYS A 25 3.842 -22.299 -18.519 1.00 73.45 C ATOM 332 C CYS A 25 3.390 -22.710 -19.917 1.00 14.21 C ATOM 333 O CYS A 25 2.266 -23.176 -20.105 1.00 1.11 O ATOM 334 CB CYS A 25 4.069 -23.542 -17.657 1.00 10.14 C ATOM 335 SG CYS A 25 4.464 -23.179 -15.917 1.00 23.30 S ATOM 0 H CYS A 25 2.178 -21.904 -17.306 1.00 10.23 H new ATOM 0 HA CYS A 25 4.780 -21.750 -18.606 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.175 -24.164 -17.693 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.882 -24.127 -18.088 1.00 10.14 H new ATOM 340 N SER A 26 4.274 -22.536 -20.894 1.00 61.13 N ATOM 341 CA SER A 26 3.966 -22.885 -22.276 1.00 53.35 C ATOM 342 C SER A 26 4.113 -24.388 -22.501 1.00 42.00 C ATOM 343 O SER A 26 5.173 -24.962 -22.255 1.00 34.25 O ATOM 344 CB SER A 26 4.883 -22.122 -23.234 1.00 42.23 C ATOM 345 OG SER A 26 6.045 -22.875 -23.536 1.00 32.23 O ATOM 0 H SER A 26 5.210 -22.155 -20.754 1.00 61.13 H new ATOM 0 HA SER A 26 2.932 -22.604 -22.475 1.00 53.35 H new ATOM 0 HB2 SER A 26 4.344 -21.894 -24.154 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.169 -21.170 -22.788 1.00 42.23 H new ATOM 0 HG SER A 26 6.135 -23.610 -22.894 1.00 32.23 H new ATOM 351 N ASN A 27 3.041 -25.017 -22.972 1.00 31.55 N ATOM 352 CA ASN A 27 3.049 -26.452 -23.231 1.00 65.22 C ATOM 353 C ASN A 27 3.079 -26.734 -24.730 1.00 62.51 C ATOM 354 O ASN A 27 2.594 -27.768 -25.188 1.00 34.41 O ATOM 355 CB ASN A 27 1.821 -27.113 -22.601 1.00 75.12 C ATOM 356 CG ASN A 27 0.525 -26.653 -23.241 1.00 35.42 C ATOM 357 OD1 ASN A 27 0.518 -25.741 -24.068 1.00 52.13 O ATOM 358 ND2 ASN A 27 -0.579 -27.284 -22.858 1.00 23.40 N ATOM 0 H ASN A 27 2.156 -24.555 -23.182 1.00 31.55 H new ATOM 0 HA ASN A 27 3.949 -26.871 -22.782 1.00 65.22 H new ATOM 0 HB2 ASN A 27 1.906 -28.196 -22.696 1.00 75.12 H new ATOM 0 HB3 ASN A 27 1.797 -26.887 -21.535 1.00 75.12 H new ATOM 0 HD21 ASN A 27 -1.481 -27.018 -23.253 1.00 23.40 H new ATOM 0 HD22 ASN A 27 -0.525 -28.034 -22.169 1.00 23.40 H new ATOM 365 N GLY A 28 3.652 -25.806 -25.491 1.00 2.33 N ATOM 366 CA GLY A 28 3.734 -25.973 -26.929 1.00 41.52 C ATOM 367 C GLY A 28 4.448 -27.251 -27.324 1.00 61.33 C ATOM 368 O GLY A 28 4.834 -28.059 -26.480 1.00 15.32 O ATOM 0 H GLY A 28 4.061 -24.941 -25.136 1.00 2.33 H new ATOM 0 HA2 GLY A 28 2.728 -25.977 -27.349 1.00 41.52 H new ATOM 0 HA3 GLY A 28 4.256 -25.120 -27.362 1.00 41.52 H new ATOM 372 N PRO A 29 4.633 -27.448 -28.638 1.00 41.02 N ATOM 373 CA PRO A 29 5.304 -28.636 -29.174 1.00 51.22 C ATOM 374 C PRO A 29 6.797 -28.646 -28.863 1.00 63.10 C ATOM 375 O PRO A 29 7.499 -27.664 -29.108 1.00 3.53 O ATOM 376 CB PRO A 29 5.073 -28.524 -30.683 1.00 54.41 C ATOM 377 CG PRO A 29 4.879 -27.069 -30.930 1.00 21.41 C ATOM 378 CD PRO A 29 4.199 -26.527 -29.703 1.00 14.13 C ATOM 0 HA PRO A 29 4.916 -29.556 -28.737 1.00 51.22 H new ATOM 0 HB2 PRO A 29 5.924 -28.910 -31.243 1.00 54.41 H new ATOM 0 HB3 PRO A 29 4.200 -29.098 -30.993 1.00 54.41 H new ATOM 0 HG2 PRO A 29 5.834 -26.571 -31.099 1.00 21.41 H new ATOM 0 HG3 PRO A 29 4.271 -26.902 -31.819 1.00 21.41 H new ATOM 0 HD2 PRO A 29 4.503 -25.501 -29.495 1.00 14.13 H new ATOM 0 HD3 PRO A 29 3.115 -26.523 -29.813 1.00 14.13 H new ATOM 386 N ILE A 30 7.276 -29.762 -28.323 1.00 1.03 N ATOM 387 CA ILE A 30 8.687 -29.899 -27.982 1.00 72.23 C ATOM 388 C ILE A 30 9.319 -31.074 -28.720 1.00 24.03 C ATOM 389 O ILE A 30 9.049 -32.234 -28.410 1.00 12.53 O ATOM 390 CB ILE A 30 8.883 -30.096 -26.467 1.00 62.41 C ATOM 391 CG1 ILE A 30 8.155 -28.994 -25.690 1.00 43.43 C ATOM 392 CG2 ILE A 30 10.364 -30.105 -26.121 1.00 74.31 C ATOM 393 CD1 ILE A 30 8.240 -29.158 -24.189 1.00 21.22 C ATOM 0 H ILE A 30 6.709 -30.583 -28.113 1.00 1.03 H new ATOM 0 HA ILE A 30 9.177 -28.974 -28.287 1.00 72.23 H new ATOM 0 HB ILE A 30 8.458 -31.058 -26.182 1.00 62.41 H new ATOM 0 HG12 ILE A 30 8.575 -28.027 -25.966 1.00 43.43 H new ATOM 0 HG13 ILE A 30 7.106 -28.982 -25.988 1.00 43.43 H new ATOM 0 HG21 ILE A 30 10.486 -30.245 -25.047 1.00 74.31 H new ATOM 0 HG22 ILE A 30 10.857 -30.920 -26.651 1.00 74.31 H new ATOM 0 HG23 ILE A 30 10.812 -29.156 -26.416 1.00 74.31 H new ATOM 0 HD11 ILE A 30 7.703 -28.343 -23.703 1.00 21.22 H new ATOM 0 HD12 ILE A 30 7.793 -30.110 -23.901 1.00 21.22 H new ATOM 0 HD13 ILE A 30 9.285 -29.139 -23.880 1.00 21.22 H new ATOM 405 N ALA A 31 10.164 -30.765 -29.698 1.00 23.24 N ATOM 406 CA ALA A 31 10.840 -31.795 -30.478 1.00 22.04 C ATOM 407 C ALA A 31 12.350 -31.729 -30.284 1.00 72.14 C ATOM 408 O ALA A 31 13.037 -32.750 -30.333 1.00 23.52 O ATOM 409 CB ALA A 31 10.489 -31.655 -31.952 1.00 20.13 C ATOM 0 H ALA A 31 10.397 -29.810 -29.969 1.00 23.24 H new ATOM 0 HA ALA A 31 10.497 -32.767 -30.124 1.00 22.04 H new ATOM 0 HB1 ALA A 31 11.000 -32.430 -32.523 1.00 20.13 H new ATOM 0 HB2 ALA A 31 9.412 -31.760 -32.081 1.00 20.13 H new ATOM 0 HB3 ALA A 31 10.803 -30.674 -32.309 1.00 20.13 H new ATOM 415 N ARG A 32 12.862 -30.523 -30.065 1.00 62.12 N ATOM 416 CA ARG A 32 14.293 -30.324 -29.865 1.00 71.31 C ATOM 417 C ARG A 32 14.552 -29.297 -28.766 1.00 42.31 C ATOM 418 O ARG A 32 14.943 -28.159 -29.024 1.00 65.23 O ATOM 419 CB ARG A 32 14.953 -29.868 -31.168 1.00 15.41 C ATOM 420 CG ARG A 32 14.886 -30.904 -32.279 1.00 13.51 C ATOM 421 CD ARG A 32 14.872 -30.248 -33.651 1.00 70.12 C ATOM 422 NE ARG A 32 16.220 -30.075 -34.188 1.00 12.22 N ATOM 423 CZ ARG A 32 16.938 -31.065 -34.707 1.00 14.15 C ATOM 424 NH1 ARG A 32 16.439 -32.293 -34.759 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 18.156 -30.827 -35.175 1.00 14.44 N ATOM 0 H ARG A 32 12.307 -29.668 -30.021 1.00 62.12 H new ATOM 0 HA ARG A 32 14.727 -31.276 -29.559 1.00 71.31 H new ATOM 0 HB2 ARG A 32 14.471 -28.951 -31.508 1.00 15.41 H new ATOM 0 HB3 ARG A 32 15.997 -29.625 -30.971 1.00 15.41 H new ATOM 0 HG2 ARG A 32 15.741 -31.576 -32.204 1.00 13.51 H new ATOM 0 HG3 ARG A 32 13.991 -31.513 -32.156 1.00 13.51 H new ATOM 0 HD2 ARG A 32 14.283 -30.856 -34.338 1.00 70.12 H new ATOM 0 HD3 ARG A 32 14.381 -29.277 -33.584 1.00 70.12 H new ATOM 0 HE ARG A 32 16.633 -29.142 -34.163 1.00 12.22 H new ATOM 0 HH11 ARG A 32 15.502 -32.479 -34.400 1.00 73.00 H new ATOM 0 HH12 ARG A 32 16.992 -33.052 -35.158 1.00 73.00 H new ATOM 0 HH21 ARG A 32 18.542 -29.884 -35.137 1.00 14.44 H new ATOM 0 HH22 ARG A 32 18.707 -31.587 -35.573 1.00 14.44 H new ATOM 439 N PRO A 33 14.327 -29.708 -27.508 1.00 32.23 N ATOM 440 CA PRO A 33 14.529 -28.840 -26.345 1.00 2.14 C ATOM 441 C PRO A 33 16.003 -28.545 -26.089 1.00 14.55 C ATOM 442 O PRO A 33 16.342 -27.645 -25.322 1.00 74.31 O ATOM 443 CB PRO A 33 13.938 -29.652 -25.189 1.00 35.14 C ATOM 444 CG PRO A 33 14.038 -31.071 -25.633 1.00 24.00 C ATOM 445 CD PRO A 33 13.859 -31.051 -27.126 1.00 4.22 C ATOM 0 HA PRO A 33 14.064 -27.864 -26.481 1.00 2.14 H new ATOM 0 HB2 PRO A 33 14.492 -29.486 -24.265 1.00 35.14 H new ATOM 0 HB3 PRO A 33 12.903 -29.370 -24.995 1.00 35.14 H new ATOM 0 HG2 PRO A 33 15.003 -31.498 -25.361 1.00 24.00 H new ATOM 0 HG3 PRO A 33 13.273 -31.684 -25.156 1.00 24.00 H new ATOM 0 HD2 PRO A 33 14.443 -31.833 -27.611 1.00 4.22 H new ATOM 0 HD3 PRO A 33 12.818 -31.209 -27.408 1.00 4.22 H new ATOM 453 N TRP A 34 16.874 -29.310 -26.738 1.00 33.05 N ATOM 454 CA TRP A 34 18.314 -29.130 -26.582 1.00 31.33 C ATOM 455 C TRP A 34 18.795 -27.903 -27.346 1.00 21.13 C ATOM 456 O TRP A 34 19.731 -27.226 -26.924 1.00 23.32 O ATOM 457 CB TRP A 34 19.059 -30.374 -27.067 1.00 2.20 C ATOM 458 CG TRP A 34 19.085 -31.483 -26.058 1.00 14.43 C ATOM 459 CD1 TRP A 34 18.050 -32.307 -25.720 1.00 52.20 C ATOM 460 CD2 TRP A 34 20.201 -31.885 -25.256 1.00 55.22 C ATOM 461 NE1 TRP A 34 18.456 -33.198 -24.755 1.00 22.22 N ATOM 462 CE2 TRP A 34 19.771 -32.960 -24.454 1.00 1.31 C ATOM 463 CE3 TRP A 34 21.521 -31.443 -25.137 1.00 20.21 C ATOM 464 CZ2 TRP A 34 20.615 -33.597 -23.548 1.00 51.34 C ATOM 465 CZ3 TRP A 34 22.358 -32.076 -24.238 1.00 41.34 C ATOM 466 CH2 TRP A 34 21.902 -33.144 -23.453 1.00 64.00 C ATOM 0 H TRP A 34 16.609 -30.060 -27.377 1.00 33.05 H new ATOM 0 HA TRP A 34 18.524 -28.980 -25.523 1.00 31.33 H new ATOM 0 HB2 TRP A 34 18.590 -30.736 -27.982 1.00 2.20 H new ATOM 0 HB3 TRP A 34 20.083 -30.100 -27.321 1.00 2.20 H new ATOM 0 HD1 TRP A 34 17.059 -32.265 -26.147 1.00 52.20 H new ATOM 0 HE1 TRP A 34 17.872 -33.920 -24.332 1.00 22.22 H new ATOM 0 HE3 TRP A 34 21.881 -30.621 -25.737 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 20.266 -34.420 -22.942 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 23.380 -31.742 -24.139 1.00 41.34 H new ATOM 0 HH2 TRP A 34 22.580 -33.619 -22.759 1.00 64.00 H new ATOM 477 N GLU A 35 18.149 -27.622 -28.474 1.00 40.34 N ATOM 478 CA GLU A 35 18.513 -26.474 -29.297 1.00 41.11 C ATOM 479 C GLU A 35 17.902 -25.190 -28.744 1.00 42.14 C ATOM 480 O GLU A 35 18.431 -24.099 -28.950 1.00 14.04 O ATOM 481 CB GLU A 35 18.056 -26.689 -30.742 1.00 52.12 C ATOM 482 CG GLU A 35 18.724 -27.872 -31.422 1.00 23.45 C ATOM 483 CD GLU A 35 20.019 -27.492 -32.113 1.00 60.13 C ATOM 484 OE1 GLU A 35 20.059 -26.418 -32.750 1.00 13.23 O1- ATOM 485 OE2 GLU A 35 20.993 -28.268 -32.017 1.00 12.51 O ATOM 0 H GLU A 35 17.372 -28.173 -28.838 1.00 40.34 H new ATOM 0 HA GLU A 35 19.598 -26.376 -29.277 1.00 41.11 H new ATOM 0 HB2 GLU A 35 16.976 -26.836 -30.755 1.00 52.12 H new ATOM 0 HB3 GLU A 35 18.262 -25.786 -31.317 1.00 52.12 H new ATOM 0 HG2 GLU A 35 18.925 -28.646 -30.681 1.00 23.45 H new ATOM 0 HG3 GLU A 35 18.039 -28.301 -32.153 1.00 23.45 H new ATOM 492 N MET A 36 16.783 -25.331 -28.039 1.00 33.20 N ATOM 493 CA MET A 36 16.099 -24.183 -27.455 1.00 3.31 C ATOM 494 C MET A 36 15.118 -24.626 -26.374 1.00 44.42 C ATOM 495 O MET A 36 14.137 -25.313 -26.657 1.00 13.52 O ATOM 496 CB MET A 36 15.359 -23.397 -28.539 1.00 25.43 C ATOM 497 CG MET A 36 14.441 -24.257 -29.393 1.00 51.42 C ATOM 498 SD MET A 36 13.841 -23.391 -30.857 1.00 3.53 S ATOM 499 CE MET A 36 15.163 -23.732 -32.017 1.00 51.10 C ATOM 0 H MET A 36 16.332 -26.228 -27.859 1.00 33.20 H new ATOM 0 HA MET A 36 16.850 -23.539 -26.998 1.00 3.31 H new ATOM 0 HB2 MET A 36 14.771 -22.609 -28.068 1.00 25.43 H new ATOM 0 HB3 MET A 36 16.089 -22.908 -29.184 1.00 25.43 H new ATOM 0 HG2 MET A 36 14.974 -25.156 -29.701 1.00 51.42 H new ATOM 0 HG3 MET A 36 13.591 -24.581 -28.793 1.00 51.42 H new ATOM 0 HE1 MET A 36 14.938 -23.261 -32.974 1.00 51.10 H new ATOM 0 HE2 MET A 36 16.100 -23.333 -31.628 1.00 51.10 H new ATOM 0 HE3 MET A 36 15.257 -24.809 -32.156 1.00 51.10 H new ATOM 509 N MET A 37 15.392 -24.230 -25.135 1.00 71.20 N ATOM 510 CA MET A 37 14.532 -24.587 -24.012 1.00 3.25 C ATOM 511 C MET A 37 13.219 -23.812 -24.066 1.00 23.34 C ATOM 512 O MET A 37 13.123 -22.696 -23.555 1.00 74.32 O ATOM 513 CB MET A 37 15.247 -24.311 -22.688 1.00 11.53 C ATOM 514 CG MET A 37 14.394 -24.607 -21.465 1.00 13.30 C ATOM 515 SD MET A 37 15.353 -24.626 -19.938 1.00 24.21 S ATOM 516 CE MET A 37 16.163 -26.219 -20.066 1.00 55.23 C ATOM 0 H MET A 37 16.201 -23.663 -24.883 1.00 71.20 H new ATOM 0 HA MET A 37 14.308 -25.652 -24.081 1.00 3.25 H new ATOM 0 HB2 MET A 37 16.155 -24.913 -22.642 1.00 11.53 H new ATOM 0 HB3 MET A 37 15.555 -23.266 -22.662 1.00 11.53 H new ATOM 0 HG2 MET A 37 13.607 -23.857 -21.386 1.00 13.30 H new ATOM 0 HG3 MET A 37 13.904 -25.572 -21.594 1.00 13.30 H new ATOM 0 HE1 MET A 37 16.605 -26.481 -19.105 1.00 55.23 H new ATOM 0 HE2 MET A 37 15.432 -26.977 -20.348 1.00 55.23 H new ATOM 0 HE3 MET A 37 16.945 -26.170 -20.823 1.00 55.23 H new ATOM 526 N VAL A 38 12.208 -24.411 -24.687 1.00 42.54 N ATOM 527 CA VAL A 38 10.900 -23.778 -24.806 1.00 13.22 C ATOM 528 C VAL A 38 9.923 -24.340 -23.781 1.00 44.13 C ATOM 529 O VAL A 38 8.759 -24.593 -24.090 1.00 72.31 O ATOM 530 CB VAL A 38 10.312 -23.967 -26.217 1.00 4.42 C ATOM 531 CG1 VAL A 38 11.156 -23.237 -27.250 1.00 2.14 C ATOM 532 CG2 VAL A 38 10.202 -25.447 -26.554 1.00 70.50 C ATOM 0 H VAL A 38 12.270 -25.334 -25.116 1.00 42.54 H new ATOM 0 HA VAL A 38 11.045 -22.714 -24.620 1.00 13.22 H new ATOM 0 HB VAL A 38 9.310 -23.538 -26.235 1.00 4.42 H new ATOM 0 HG11 VAL A 38 10.725 -23.382 -28.241 1.00 2.14 H new ATOM 0 HG12 VAL A 38 11.177 -22.173 -27.016 1.00 2.14 H new ATOM 0 HG13 VAL A 38 12.172 -23.632 -27.235 1.00 2.14 H new ATOM 0 HG21 VAL A 38 9.785 -25.562 -27.554 1.00 70.50 H new ATOM 0 HG22 VAL A 38 11.192 -25.903 -26.519 1.00 70.50 H new ATOM 0 HG23 VAL A 38 9.551 -25.937 -25.830 1.00 70.50 H new ATOM 542 N GLY A 39 10.404 -24.533 -22.555 1.00 31.04 N ATOM 543 CA GLY A 39 9.559 -25.062 -21.502 1.00 30.31 C ATOM 544 C GLY A 39 9.656 -24.258 -20.221 1.00 42.01 C ATOM 545 O GLY A 39 9.590 -24.813 -19.125 1.00 72.02 O ATOM 0 H GLY A 39 11.364 -24.332 -22.274 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.524 -25.073 -21.843 1.00 30.31 H new ATOM 0 HA3 GLY A 39 9.839 -26.096 -21.300 1.00 30.31 H new ATOM 549 N ASN A 40 9.815 -22.945 -20.359 1.00 11.25 N ATOM 550 CA ASN A 40 9.924 -22.063 -19.203 1.00 54.44 C ATOM 551 C ASN A 40 8.591 -21.376 -18.915 1.00 3.04 C ATOM 552 O ASN A 40 7.695 -21.357 -19.759 1.00 62.31 O ATOM 553 CB ASN A 40 11.011 -21.013 -19.438 1.00 63.10 C ATOM 554 CG ASN A 40 12.408 -21.589 -19.308 1.00 1.14 C ATOM 555 OD1 ASN A 40 12.579 -22.759 -18.965 1.00 71.25 O ATOM 556 ND2 ASN A 40 13.414 -20.767 -19.583 1.00 2.43 N ATOM 0 H ASN A 40 9.871 -22.469 -21.259 1.00 11.25 H new ATOM 0 HA ASN A 40 10.194 -22.669 -18.338 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.889 -20.584 -20.432 1.00 63.10 H new ATOM 0 HB3 ASN A 40 10.888 -20.200 -18.722 1.00 63.10 H new ATOM 0 HD21 ASN A 40 14.376 -21.098 -19.514 1.00 2.43 H new ATOM 0 HD22 ASN A 40 13.224 -19.805 -19.864 1.00 2.43 H new ATOM 563 N CYS A 41 8.469 -20.813 -17.718 1.00 51.42 N ATOM 564 CA CYS A 41 7.248 -20.124 -17.318 1.00 20.30 C ATOM 565 C CYS A 41 7.533 -18.665 -16.975 1.00 31.30 C ATOM 566 O CYS A 41 8.469 -18.362 -16.236 1.00 40.32 O ATOM 567 CB CYS A 41 6.613 -20.826 -16.116 1.00 0.44 C ATOM 568 SG CYS A 41 6.477 -22.634 -16.297 1.00 55.12 S ATOM 0 H CYS A 41 9.201 -20.820 -17.008 1.00 51.42 H new ATOM 0 HA CYS A 41 6.553 -20.152 -18.157 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.202 -20.604 -15.226 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.618 -20.412 -15.951 1.00 0.44 H new ATOM 573 N MET A 42 6.720 -17.765 -17.519 1.00 53.30 N ATOM 574 CA MET A 42 6.884 -16.338 -17.270 1.00 21.52 C ATOM 575 C MET A 42 5.612 -15.740 -16.677 1.00 20.43 C ATOM 576 O MET A 42 4.567 -16.390 -16.639 1.00 34.13 O ATOM 577 CB MET A 42 7.248 -15.611 -18.566 1.00 53.43 C ATOM 578 CG MET A 42 8.698 -15.802 -18.983 1.00 41.14 C ATOM 579 SD MET A 42 8.913 -15.785 -20.773 1.00 53.01 S ATOM 580 CE MET A 42 8.657 -17.515 -21.162 1.00 72.33 C ATOM 0 H MET A 42 5.941 -17.999 -18.135 1.00 53.30 H new ATOM 0 HA MET A 42 7.693 -16.210 -16.551 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.599 -15.965 -19.366 1.00 53.43 H new ATOM 0 HB3 MET A 42 7.051 -14.546 -18.443 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.306 -15.013 -18.540 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.065 -16.748 -18.586 1.00 41.14 H new ATOM 0 HE1 MET A 42 8.758 -17.665 -22.237 1.00 72.33 H new ATOM 0 HE2 MET A 42 9.399 -18.119 -20.640 1.00 72.33 H new ATOM 0 HE3 MET A 42 7.658 -17.815 -20.846 1.00 72.33 H new ATOM 590 N CYS A 43 5.707 -14.496 -16.218 1.00 74.21 N ATOM 591 CA CYS A 43 4.564 -13.811 -15.627 1.00 60.30 C ATOM 592 C CYS A 43 3.540 -13.440 -16.695 1.00 73.54 C ATOM 593 O CYS A 43 3.897 -13.128 -17.831 1.00 71.21 O ATOM 594 CB CYS A 43 5.025 -12.552 -14.887 1.00 43.12 C ATOM 595 SG CYS A 43 5.965 -12.888 -13.364 1.00 54.10 S ATOM 0 H CYS A 43 6.563 -13.943 -16.244 1.00 74.21 H new ATOM 0 HA CYS A 43 4.092 -14.490 -14.917 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.642 -11.955 -15.558 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.151 -11.950 -14.637 1.00 43.12 H new ATOM 600 N GLY A 44 2.264 -13.475 -16.322 1.00 14.33 N ATOM 601 CA GLY A 44 1.208 -13.141 -17.260 1.00 44.32 C ATOM 602 C GLY A 44 -0.053 -12.664 -16.566 1.00 23.01 C ATOM 603 O GLY A 44 -0.226 -12.837 -15.360 1.00 4.13 O ATOM 0 H GLY A 44 1.943 -13.729 -15.388 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.561 -12.365 -17.939 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.976 -14.015 -17.868 1.00 44.32 H new ATOM 607 N PRO A 45 -0.960 -12.047 -17.337 1.00 71.13 N ATOM 608 CA PRO A 45 -2.227 -11.530 -16.811 1.00 61.02 C ATOM 609 C PRO A 45 -3.185 -12.645 -16.408 1.00 2.25 C ATOM 610 O PRO A 45 -3.294 -13.663 -17.093 1.00 13.31 O ATOM 611 CB PRO A 45 -2.798 -10.730 -17.984 1.00 31.32 C ATOM 612 CG PRO A 45 -2.190 -11.349 -19.196 1.00 74.25 C ATOM 613 CD PRO A 45 -0.818 -11.806 -18.784 1.00 54.25 C ATOM 0 HA PRO A 45 -2.083 -10.940 -15.906 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.886 -10.790 -18.012 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.539 -9.674 -17.906 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.791 -12.187 -19.549 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.133 -10.631 -20.014 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.519 -12.710 -19.315 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.062 -11.049 -18.993 1.00 54.25 H new ATOM 621 N LYS A 46 -3.879 -12.447 -15.292 1.00 25.15 N ATOM 622 CA LYS A 46 -4.831 -13.436 -14.798 1.00 20.42 C ATOM 623 C LYS A 46 -6.011 -13.580 -15.753 1.00 33.01 C ATOM 624 O LYS A 46 -6.962 -12.801 -15.703 1.00 11.24 O ATOM 625 CB LYS A 46 -5.333 -13.039 -13.407 1.00 1.45 C ATOM 626 CG LYS A 46 -5.850 -14.212 -12.591 1.00 72.24 C ATOM 627 CD LYS A 46 -4.715 -15.095 -12.101 1.00 12.44 C ATOM 628 CE LYS A 46 -5.196 -16.506 -11.801 1.00 44.42 C ATOM 629 NZ LYS A 46 -5.803 -16.607 -10.444 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.800 -11.611 -14.713 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.319 -14.396 -14.734 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -4.522 -12.556 -12.861 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -6.129 -12.302 -13.513 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -6.417 -13.841 -11.738 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -6.536 -14.803 -13.197 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -3.929 -15.130 -12.855 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -4.276 -14.660 -11.203 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -5.928 -16.807 -12.550 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -4.358 -17.199 -11.877 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -6.119 -17.584 -10.277 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -5.097 -16.344 -9.727 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -6.618 -15.964 -10.379 1.00 24.24 H new ATOM 643 N ALA A 47 -5.943 -14.583 -16.624 1.00 22.23 N ATOM 644 CA ALA A 47 -7.008 -14.830 -17.587 1.00 31.14 C ATOM 645 C ALA A 47 -8.327 -15.130 -16.884 1.00 12.32 C ATOM 646 O ALA A 47 -9.401 -14.833 -17.407 1.00 44.13 O ATOM 647 CB ALA A 47 -6.627 -15.980 -18.510 1.00 35.23 C ATOM 0 H ALA A 47 -5.162 -15.236 -16.682 1.00 22.23 H new ATOM 0 HA ALA A 47 -7.142 -13.927 -18.183 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -7.431 -16.155 -19.225 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -5.713 -15.728 -19.047 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -6.464 -16.882 -17.920 1.00 35.23 H new