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 Set 1.1: A 40 ASN : amide:sc= -0.557 K(o=-0.78,f=-0.22) USER MOD Set 1.2: A 42 MET CE :methyl -163:sc= -0.219 (180deg=0) USER MOD Single : A 5 MET CE :methyl -162:sc= -0.396 (180deg=-1.6) 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= -0.173 X(o=-0.17,f=-0.0057) USER MOD Single : A 15 ASN : amide:sc= -1.33 K(o=-1.3,f=-2.5!) USER MOD Single : A 16 HIS : no HD1:sc= -0.0877 X(o=-0.088,f=-0.22) USER MOD Single : A 17 ASN : amide:sc= -0.491 X(o=-0.49,f=-0.15) 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= -0.317 K(o=-0.32,f=-5.2!) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 174:sc= -0.0226 (180deg=-0.0916) USER MOD Single : A 46 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.189) USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 4.845 -3.572 -5.143 1.00 43.42 N ATOM 35 CA GLU A 3 6.101 -3.690 -5.874 1.00 42.31 C ATOM 36 C GLU A 3 6.210 -5.052 -6.553 1.00 32.55 C ATOM 37 O GLU A 3 6.774 -5.993 -5.994 1.00 3.34 O ATOM 38 CB GLU A 3 7.288 -3.481 -4.931 1.00 44.03 C ATOM 39 CG GLU A 3 7.240 -2.164 -4.175 1.00 44.43 C ATOM 40 CD GLU A 3 8.443 -1.964 -3.274 1.00 14.00 C ATOM 41 OE1 GLU A 3 8.410 -2.450 -2.124 1.00 60.41 O ATOM 42 OE2 GLU A 3 9.417 -1.322 -3.719 1.00 34.25 O1- ATOM 0 HA GLU A 3 6.117 -2.918 -6.643 1.00 42.31 H new ATOM 0 HB2 GLU A 3 7.320 -4.301 -4.214 1.00 44.03 H new ATOM 0 HB3 GLU A 3 8.212 -3.526 -5.508 1.00 44.03 H new ATOM 0 HG2 GLU A 3 7.184 -1.342 -4.888 1.00 44.43 H new ATOM 0 HG3 GLU A 3 6.331 -2.127 -3.575 1.00 44.43 H new ATOM 49 N CYS A 4 5.666 -5.149 -7.761 1.00 44.43 N ATOM 50 CA CYS A 4 5.700 -6.396 -8.517 1.00 43.44 C ATOM 51 C CYS A 4 6.222 -6.160 -9.932 1.00 13.12 C ATOM 52 O CYS A 4 6.635 -5.052 -10.275 1.00 11.42 O ATOM 53 CB CYS A 4 4.304 -7.020 -8.574 1.00 71.32 C ATOM 54 SG CYS A 4 3.037 -5.942 -9.316 1.00 14.43 S ATOM 0 H CYS A 4 5.196 -4.379 -8.238 1.00 44.43 H new ATOM 0 HA CYS A 4 6.377 -7.082 -8.008 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.355 -7.948 -9.144 1.00 71.32 H new ATOM 0 HB3 CYS A 4 3.994 -7.284 -7.563 1.00 71.32 H new ATOM 59 N MET A 5 6.199 -7.208 -10.748 1.00 53.43 N ATOM 60 CA MET A 5 6.669 -7.115 -12.125 1.00 64.25 C ATOM 61 C MET A 5 5.552 -7.462 -13.104 1.00 74.04 C ATOM 62 O MET A 5 4.569 -8.106 -12.738 1.00 44.04 O ATOM 63 CB MET A 5 7.862 -8.047 -12.343 1.00 61.24 C ATOM 64 CG MET A 5 8.927 -7.934 -11.264 1.00 34.21 C ATOM 65 SD MET A 5 10.305 -9.067 -11.526 1.00 40.45 S ATOM 66 CE MET A 5 9.466 -10.647 -11.433 1.00 11.32 C ATOM 0 H MET A 5 5.860 -8.132 -10.480 1.00 53.43 H new ATOM 0 HA MET A 5 6.982 -6.087 -12.308 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.506 -9.076 -12.384 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.312 -7.827 -13.311 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.303 -6.911 -11.236 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.476 -8.135 -10.292 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.196 -11.437 -11.255 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.745 -10.629 -10.616 1.00 11.32 H new ATOM 0 HE3 MET A 5 8.946 -10.838 -12.371 1.00 11.32 H new ATOM 76 N THR A 6 5.710 -7.031 -14.352 1.00 41.24 N ATOM 77 CA THR A 6 4.715 -7.295 -15.384 1.00 50.54 C ATOM 78 C THR A 6 5.042 -8.572 -16.150 1.00 3.51 C ATOM 79 O THR A 6 6.059 -9.217 -15.894 1.00 45.04 O ATOM 80 CB THR A 6 4.615 -6.124 -16.380 1.00 32.04 C ATOM 81 OG1 THR A 6 5.765 -6.105 -17.232 1.00 72.12 O ATOM 82 CG2 THR A 6 4.500 -4.797 -15.645 1.00 74.52 C ATOM 0 H THR A 6 6.518 -6.497 -14.672 1.00 41.24 H new ATOM 0 HA THR A 6 3.758 -7.414 -14.877 1.00 50.54 H new ATOM 0 HB THR A 6 3.719 -6.266 -16.984 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.692 -5.359 -17.863 1.00 72.12 H new ATOM 0 HG21 THR A 6 4.431 -3.985 -16.369 1.00 74.52 H new ATOM 0 HG22 THR A 6 3.607 -4.803 -15.020 1.00 74.52 H new ATOM 0 HG23 THR A 6 5.380 -4.651 -15.019 1.00 74.52 H new ATOM 90 N ASP A 7 4.175 -8.931 -17.089 1.00 50.52 N ATOM 91 CA ASP A 7 4.373 -10.130 -17.894 1.00 45.45 C ATOM 92 C ASP A 7 5.597 -9.987 -18.793 1.00 74.12 C ATOM 93 O ASP A 7 5.958 -8.881 -19.194 1.00 42.33 O ATOM 94 CB ASP A 7 3.131 -10.412 -18.743 1.00 52.12 C ATOM 95 CG ASP A 7 2.960 -9.408 -19.867 1.00 45.04 C ATOM 96 OD1 ASP A 7 3.691 -9.512 -20.873 1.00 72.44 O1- ATOM 97 OD2 ASP A 7 2.092 -8.518 -19.739 1.00 31.12 O ATOM 0 H ASP A 7 3.328 -8.409 -17.312 1.00 50.52 H new ATOM 0 HA ASP A 7 4.539 -10.968 -17.217 1.00 45.45 H new ATOM 0 HB2 ASP A 7 3.201 -11.415 -19.163 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.247 -10.394 -18.106 1.00 52.12 H new ATOM 102 N GLY A 8 6.233 -11.112 -19.104 1.00 25.13 N ATOM 103 CA GLY A 8 7.410 -11.089 -19.951 1.00 32.31 C ATOM 104 C GLY A 8 8.688 -11.339 -19.175 1.00 51.44 C ATOM 105 O GLY A 8 9.715 -11.700 -19.752 1.00 71.21 O ATOM 0 H GLY A 8 5.954 -12.039 -18.784 1.00 25.13 H new ATOM 0 HA2 GLY A 8 7.308 -11.845 -20.730 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.475 -10.123 -20.451 1.00 32.31 H new ATOM 109 N THR A 9 8.628 -11.143 -17.862 1.00 2.55 N ATOM 110 CA THR A 9 9.791 -11.346 -17.005 1.00 54.50 C ATOM 111 C THR A 9 9.845 -12.777 -16.482 1.00 5.11 C ATOM 112 O THR A 9 8.900 -13.256 -15.854 1.00 64.31 O ATOM 113 CB THR A 9 9.784 -10.375 -15.809 1.00 71.32 C ATOM 114 OG1 THR A 9 9.792 -9.022 -16.277 1.00 70.11 O ATOM 115 CG2 THR A 9 10.987 -10.614 -14.911 1.00 54.00 C ATOM 0 H THR A 9 7.787 -10.844 -17.368 1.00 2.55 H new ATOM 0 HA THR A 9 10.672 -11.151 -17.617 1.00 54.50 H new ATOM 0 HB THR A 9 8.878 -10.553 -15.230 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.786 -8.411 -15.511 1.00 70.11 H new ATOM 0 HG21 THR A 9 10.960 -9.917 -14.074 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.962 -11.636 -14.533 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.903 -10.461 -15.482 1.00 54.00 H new ATOM 123 N VAL A 10 10.957 -13.456 -16.744 1.00 35.44 N ATOM 124 CA VAL A 10 11.136 -14.833 -16.297 1.00 45.31 C ATOM 125 C VAL A 10 10.859 -14.967 -14.805 1.00 44.22 C ATOM 126 O VAL A 10 11.449 -14.262 -13.987 1.00 62.21 O ATOM 127 CB VAL A 10 12.560 -15.338 -16.592 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.736 -16.763 -16.089 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.860 -15.248 -18.080 1.00 51.34 C ATOM 0 H VAL A 10 11.748 -13.075 -17.264 1.00 35.44 H new ATOM 0 HA VAL A 10 10.421 -15.441 -16.851 1.00 45.31 H new ATOM 0 HB VAL A 10 13.269 -14.701 -16.063 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.749 -17.103 -16.306 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.566 -16.792 -15.013 1.00 62.50 H new ATOM 0 HG13 VAL A 10 12.019 -17.416 -16.587 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.871 -15.609 -18.270 1.00 51.34 H new ATOM 0 HG22 VAL A 10 12.146 -15.859 -18.633 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.778 -14.211 -18.406 1.00 51.34 H new ATOM 139 N CYS A 11 9.956 -15.877 -14.455 1.00 12.15 N ATOM 140 CA CYS A 11 9.599 -16.105 -13.060 1.00 30.32 C ATOM 141 C CYS A 11 9.664 -17.591 -12.718 1.00 10.33 C ATOM 142 O CYS A 11 9.527 -18.447 -13.593 1.00 15.02 O ATOM 143 CB CYS A 11 8.196 -15.566 -12.776 1.00 15.03 C ATOM 144 SG CYS A 11 6.856 -16.555 -13.512 1.00 63.14 S ATOM 0 H CYS A 11 9.458 -16.469 -15.119 1.00 12.15 H new ATOM 0 HA CYS A 11 10.318 -15.574 -12.436 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.048 -15.519 -11.697 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.128 -14.545 -13.152 1.00 15.03 H new ATOM 149 N TYR A 12 9.872 -17.890 -11.440 1.00 44.13 N ATOM 150 CA TYR A 12 9.956 -19.271 -10.983 1.00 0.11 C ATOM 151 C TYR A 12 9.184 -19.462 -9.681 1.00 74.21 C ATOM 152 O TYR A 12 9.157 -18.575 -8.827 1.00 1.51 O ATOM 153 CB TYR A 12 11.418 -19.676 -10.786 1.00 24.32 C ATOM 154 CG TYR A 12 12.038 -20.319 -12.006 1.00 0.02 C ATOM 155 CD1 TYR A 12 11.780 -21.647 -12.323 1.00 65.24 C ATOM 156 CD2 TYR A 12 12.883 -19.599 -12.841 1.00 53.52 C ATOM 157 CE1 TYR A 12 12.344 -22.239 -13.436 1.00 72.31 C ATOM 158 CE2 TYR A 12 13.451 -20.182 -13.958 1.00 2.34 C ATOM 159 CZ TYR A 12 13.178 -21.502 -14.251 1.00 4.11 C ATOM 160 OH TYR A 12 13.743 -22.087 -15.360 1.00 13.10 O ATOM 0 H TYR A 12 9.985 -17.194 -10.703 1.00 44.13 H new ATOM 0 HA TYR A 12 9.509 -19.908 -11.746 1.00 0.11 H new ATOM 0 HB2 TYR A 12 11.998 -18.793 -10.517 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.484 -20.369 -9.947 1.00 24.32 H new ATOM 0 HD1 TYR A 12 11.127 -22.227 -11.688 1.00 65.24 H new ATOM 0 HD2 TYR A 12 13.100 -18.566 -12.613 1.00 53.52 H new ATOM 0 HE1 TYR A 12 12.133 -23.273 -13.667 1.00 72.31 H new ATOM 0 HE2 TYR A 12 14.105 -19.608 -14.598 1.00 2.34 H new ATOM 0 HH TYR A 12 14.303 -21.431 -15.826 1.00 13.10 H new ATOM 170 N ILE A 13 8.559 -20.625 -9.536 1.00 52.31 N ATOM 171 CA ILE A 13 7.788 -20.934 -8.339 1.00 74.23 C ATOM 172 C ILE A 13 8.692 -21.049 -7.117 1.00 32.24 C ATOM 173 O ILE A 13 8.247 -20.872 -5.983 1.00 73.10 O ATOM 174 CB ILE A 13 6.995 -22.245 -8.502 1.00 40.51 C ATOM 175 CG1 ILE A 13 6.235 -22.245 -9.829 1.00 14.55 C ATOM 176 CG2 ILE A 13 6.037 -22.434 -7.335 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.282 -21.079 -9.979 1.00 42.45 C ATOM 0 H ILE A 13 8.572 -21.369 -10.233 1.00 52.31 H new ATOM 0 HA ILE A 13 7.088 -20.111 -8.194 1.00 74.23 H new ATOM 0 HB ILE A 13 7.697 -23.079 -8.508 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.952 -22.225 -10.649 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.675 -23.176 -9.918 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.484 -23.364 -7.465 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.602 -22.474 -6.404 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.338 -21.599 -7.299 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.778 -21.143 -10.943 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.542 -21.109 -9.179 1.00 42.45 H new ATOM 0 HD13 ILE A 13 5.839 -20.144 -9.923 1.00 42.45 H new ATOM 189 N HIS A 14 9.966 -21.344 -7.356 1.00 72.23 N ATOM 190 CA HIS A 14 10.935 -21.479 -6.275 1.00 63.03 C ATOM 191 C HIS A 14 11.907 -20.303 -6.265 1.00 52.10 C ATOM 192 O HIS A 14 13.080 -20.456 -5.927 1.00 74.11 O ATOM 193 CB HIS A 14 11.708 -22.792 -6.414 1.00 43.14 C ATOM 194 CG HIS A 14 12.165 -23.360 -5.106 1.00 25.13 C ATOM 195 ND1 HIS A 14 13.413 -23.915 -4.922 1.00 72.34 N ATOM 196 CD2 HIS A 14 11.533 -23.455 -3.913 1.00 61.22 C ATOM 197 CE1 HIS A 14 13.529 -24.329 -3.674 1.00 25.35 C ATOM 198 NE2 HIS A 14 12.401 -24.061 -3.040 1.00 60.40 N ATOM 0 H HIS A 14 10.351 -21.494 -8.289 1.00 72.23 H new ATOM 0 HA HIS A 14 10.389 -21.485 -5.332 1.00 63.03 H new ATOM 0 HB2 HIS A 14 11.077 -23.524 -6.918 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.576 -22.627 -7.052 1.00 43.14 H new ATOM 0 HD2 HIS A 14 10.532 -23.117 -3.690 1.00 61.22 H new ATOM 0 HE1 HIS A 14 14.398 -24.806 -3.244 1.00 25.35 H new ATOM 0 HE2 HIS A 14 12.207 -24.271 -2.061 1.00 60.40 H new ATOM 206 N ASN A 15 11.410 -19.128 -6.639 1.00 40.24 N ATOM 207 CA ASN A 15 12.234 -17.925 -6.673 1.00 62.35 C ATOM 208 C ASN A 15 11.767 -16.915 -5.631 1.00 0.52 C ATOM 209 O ASN A 15 12.455 -15.932 -5.352 1.00 14.32 O ATOM 210 CB ASN A 15 12.192 -17.294 -8.067 1.00 12.34 C ATOM 211 CG ASN A 15 13.050 -16.047 -8.163 1.00 21.33 C ATOM 212 OD1 ASN A 15 12.624 -15.027 -8.705 1.00 12.12 O ATOM 213 ND2 ASN A 15 14.267 -16.124 -7.636 1.00 4.23 N ATOM 0 H ASN A 15 10.441 -18.984 -6.923 1.00 40.24 H new ATOM 0 HA ASN A 15 13.260 -18.210 -6.440 1.00 62.35 H new ATOM 0 HB2 ASN A 15 12.531 -18.023 -8.803 1.00 12.34 H new ATOM 0 HB3 ASN A 15 11.162 -17.043 -8.318 1.00 12.34 H new ATOM 0 HD21 ASN A 15 14.890 -15.317 -7.671 1.00 4.23 H new ATOM 0 HD22 ASN A 15 14.579 -16.990 -7.196 1.00 4.23 H new ATOM 220 N HIS A 16 10.594 -17.164 -5.057 1.00 21.53 N ATOM 221 CA HIS A 16 10.036 -16.276 -4.042 1.00 5.04 C ATOM 222 C HIS A 16 9.743 -14.898 -4.628 1.00 15.21 C ATOM 223 O HIS A 16 9.772 -13.893 -3.920 1.00 64.14 O ATOM 224 CB HIS A 16 10.999 -16.146 -2.862 1.00 42.54 C ATOM 225 CG HIS A 16 10.328 -15.744 -1.584 1.00 41.41 C ATOM 226 ND1 HIS A 16 9.208 -16.378 -1.091 1.00 35.22 N ATOM 227 CD2 HIS A 16 10.628 -14.767 -0.697 1.00 2.23 C ATOM 228 CE1 HIS A 16 8.846 -15.807 0.045 1.00 40.44 C ATOM 229 NE2 HIS A 16 9.691 -14.827 0.306 1.00 23.44 N ATOM 0 H HIS A 16 10.012 -17.972 -5.277 1.00 21.53 H new ATOM 0 HA HIS A 16 9.100 -16.710 -3.691 1.00 5.04 H new ATOM 0 HB2 HIS A 16 11.508 -17.098 -2.712 1.00 42.54 H new ATOM 0 HB3 HIS A 16 11.765 -15.411 -3.108 1.00 42.54 H new ATOM 0 HD2 HIS A 16 11.450 -14.070 -0.765 1.00 2.23 H new ATOM 0 HE1 HIS A 16 8.003 -16.094 0.656 1.00 40.44 H new ATOM 0 HE2 HIS A 16 9.654 -14.214 1.120 1.00 23.44 H new ATOM 237 N ASN A 17 9.460 -14.860 -5.927 1.00 3.14 N ATOM 238 CA ASN A 17 9.163 -13.605 -6.609 1.00 11.04 C ATOM 239 C ASN A 17 7.671 -13.293 -6.547 1.00 52.30 C ATOM 240 O ASN A 17 6.834 -14.191 -6.648 1.00 63.50 O ATOM 241 CB ASN A 17 9.622 -13.671 -8.066 1.00 51.01 C ATOM 242 CG ASN A 17 8.614 -14.371 -8.958 1.00 34.15 C ATOM 243 OD1 ASN A 17 7.754 -13.732 -9.563 1.00 54.24 O ATOM 244 ND2 ASN A 17 8.718 -15.693 -9.044 1.00 35.03 N ATOM 0 H ASN A 17 9.430 -15.684 -6.528 1.00 3.14 H new ATOM 0 HA ASN A 17 9.705 -12.807 -6.101 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.791 -12.660 -8.437 1.00 51.01 H new ATOM 0 HB3 ASN A 17 10.577 -14.195 -8.120 1.00 51.01 H new ATOM 0 HD21 ASN A 17 8.069 -16.219 -9.630 1.00 35.03 H new ATOM 0 HD22 ASN A 17 9.447 -16.182 -8.525 1.00 35.03 H new ATOM 251 N ASP A 18 7.346 -12.016 -6.382 1.00 51.43 N ATOM 252 CA ASP A 18 5.955 -11.584 -6.310 1.00 64.53 C ATOM 253 C ASP A 18 5.549 -10.841 -7.579 1.00 73.24 C ATOM 254 O ASP A 18 5.971 -9.708 -7.808 1.00 50.11 O ATOM 255 CB ASP A 18 5.739 -10.690 -5.088 1.00 73.32 C ATOM 256 CG ASP A 18 6.389 -11.249 -3.838 1.00 14.45 C ATOM 257 OD1 ASP A 18 7.567 -10.924 -3.585 1.00 55.02 O ATOM 258 OD2 ASP A 18 5.718 -12.015 -3.113 1.00 20.34 O1- ATOM 0 H ASP A 18 8.027 -11.261 -6.296 1.00 51.43 H new ATOM 0 HA ASP A 18 5.329 -12.472 -6.216 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.143 -9.698 -5.291 1.00 73.32 H new ATOM 0 HB3 ASP A 18 4.670 -10.569 -4.915 1.00 73.32 H new ATOM 263 N CYS A 19 4.729 -11.488 -8.400 1.00 75.22 N ATOM 264 CA CYS A 19 4.267 -10.890 -9.647 1.00 73.43 C ATOM 265 C CYS A 19 2.767 -10.619 -9.597 1.00 20.43 C ATOM 266 O CYS A 19 1.982 -11.477 -9.187 1.00 74.30 O ATOM 267 CB CYS A 19 4.592 -11.807 -10.828 1.00 30.41 C ATOM 268 SG CYS A 19 6.164 -11.418 -11.662 1.00 52.10 S ATOM 0 H CYS A 19 4.371 -12.427 -8.224 1.00 75.22 H new ATOM 0 HA CYS A 19 4.786 -9.941 -9.780 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.626 -12.838 -10.475 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.782 -11.745 -11.555 1.00 30.41 H new ATOM 273 N CYS A 20 2.372 -9.422 -10.017 1.00 50.11 N ATOM 274 CA CYS A 20 0.966 -9.037 -10.021 1.00 31.34 C ATOM 275 C CYS A 20 0.125 -10.052 -10.788 1.00 20.44 C ATOM 276 O CYS A 20 -1.068 -10.206 -10.532 1.00 3.33 O ATOM 277 CB CYS A 20 0.799 -7.648 -10.641 1.00 2.50 C ATOM 278 SG CYS A 20 1.000 -6.277 -9.458 1.00 3.24 S ATOM 0 H CYS A 20 3.007 -8.701 -10.359 1.00 50.11 H new ATOM 0 HA CYS A 20 0.619 -9.012 -8.988 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.526 -7.530 -11.444 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.190 -7.581 -11.094 1.00 2.50 H new ATOM 283 N GLY A 21 0.758 -10.746 -11.730 1.00 4.05 N ATOM 284 CA GLY A 21 0.055 -11.739 -12.520 1.00 14.51 C ATOM 285 C GLY A 21 0.436 -13.156 -12.143 1.00 60.30 C ATOM 286 O GLY A 21 1.321 -13.369 -11.314 1.00 2.41 O ATOM 0 H GLY A 21 1.746 -10.637 -11.960 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -1.019 -11.608 -12.390 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.270 -11.577 -13.576 1.00 14.51 H new ATOM 290 N SER A 22 -0.234 -14.130 -12.752 1.00 34.21 N ATOM 291 CA SER A 22 0.036 -15.536 -12.471 1.00 13.24 C ATOM 292 C SER A 22 0.985 -16.124 -13.511 1.00 33.30 C ATOM 293 O SER A 22 0.919 -15.784 -14.693 1.00 11.40 O ATOM 294 CB SER A 22 -1.270 -16.332 -12.446 1.00 62.32 C ATOM 295 OG SER A 22 -1.666 -16.619 -11.117 1.00 63.51 O ATOM 0 H SER A 22 -0.967 -13.971 -13.443 1.00 34.21 H new ATOM 0 HA SER A 22 0.512 -15.602 -11.492 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.054 -15.766 -12.948 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.143 -17.262 -13.000 1.00 62.32 H new ATOM 0 HG SER A 22 -2.504 -17.127 -11.128 1.00 63.51 H new ATOM 301 N CYS A 23 1.868 -17.010 -13.062 1.00 2.02 N ATOM 302 CA CYS A 23 2.831 -17.647 -13.952 1.00 53.42 C ATOM 303 C CYS A 23 2.136 -18.618 -14.902 1.00 53.25 C ATOM 304 O CYS A 23 1.371 -19.484 -14.474 1.00 73.54 O ATOM 305 CB CYS A 23 3.895 -18.387 -13.139 1.00 75.30 C ATOM 306 SG CYS A 23 5.267 -17.331 -12.573 1.00 34.41 S ATOM 0 H CYS A 23 1.936 -17.303 -12.087 1.00 2.02 H new ATOM 0 HA CYS A 23 3.311 -16.868 -14.544 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.421 -18.844 -12.271 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.301 -19.198 -13.744 1.00 75.30 H new ATOM 311 N LEU A 24 2.406 -18.467 -16.194 1.00 23.14 N ATOM 312 CA LEU A 24 1.807 -19.331 -17.206 1.00 53.44 C ATOM 313 C LEU A 24 2.879 -20.107 -17.964 1.00 2.44 C ATOM 314 O LEU A 24 3.643 -19.533 -18.741 1.00 53.31 O ATOM 315 CB LEU A 24 0.974 -18.500 -18.185 1.00 12.13 C ATOM 316 CG LEU A 24 -0.351 -17.959 -17.647 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.047 -17.110 -18.700 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.251 -19.101 -17.199 1.00 1.12 C ATOM 0 H LEU A 24 3.035 -17.755 -16.566 1.00 23.14 H new ATOM 0 HA LEU A 24 1.157 -20.046 -16.700 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.578 -17.657 -18.521 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.764 -19.111 -19.063 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.141 -17.329 -16.783 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -1.988 -16.733 -18.300 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.407 -16.271 -18.972 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.245 -17.717 -19.584 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.189 -18.697 -16.819 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.455 -19.757 -18.045 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.755 -19.668 -16.411 1.00 1.12 H new ATOM 330 N CYS A 25 2.929 -21.415 -17.735 1.00 10.23 N ATOM 331 CA CYS A 25 3.906 -22.270 -18.397 1.00 73.45 C ATOM 332 C CYS A 25 3.429 -22.663 -19.792 1.00 14.21 C ATOM 333 O CYS A 25 2.305 -23.135 -19.965 1.00 1.11 O ATOM 334 CB CYS A 25 4.162 -23.527 -17.562 1.00 10.14 C ATOM 335 SG CYS A 25 4.546 -23.192 -15.812 1.00 23.30 S ATOM 0 H CYS A 25 2.304 -21.906 -17.096 1.00 10.23 H new ATOM 0 HA CYS A 25 4.836 -21.709 -18.494 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.283 -24.170 -17.613 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.989 -24.082 -18.005 1.00 10.14 H new ATOM 340 N SER A 26 4.291 -22.463 -20.784 1.00 61.13 N ATOM 341 CA SER A 26 3.958 -22.792 -22.165 1.00 53.35 C ATOM 342 C SER A 26 4.220 -24.268 -22.450 1.00 42.00 C ATOM 343 O SER A 26 5.248 -24.815 -22.052 1.00 34.25 O ATOM 344 CB SER A 26 4.766 -21.922 -23.128 1.00 42.23 C ATOM 345 OG SER A 26 5.953 -22.581 -23.536 1.00 32.23 O ATOM 0 H SER A 26 5.226 -22.075 -20.657 1.00 61.13 H new ATOM 0 HA SER A 26 2.896 -22.595 -22.314 1.00 53.35 H new ATOM 0 HB2 SER A 26 4.160 -21.682 -24.002 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.018 -20.977 -22.646 1.00 42.23 H new ATOM 0 HG SER A 26 6.451 -22.005 -24.153 1.00 32.23 H new ATOM 351 N ASN A 27 3.283 -24.906 -23.143 1.00 31.55 N ATOM 352 CA ASN A 27 3.412 -26.319 -23.482 1.00 65.22 C ATOM 353 C ASN A 27 3.332 -26.525 -24.992 1.00 62.51 C ATOM 354 O ASN A 27 2.914 -27.581 -25.463 1.00 34.41 O ATOM 355 CB ASN A 27 2.320 -27.133 -22.786 1.00 75.12 C ATOM 356 CG ASN A 27 2.543 -27.239 -21.289 1.00 35.42 C ATOM 357 OD1 ASN A 27 3.235 -26.413 -20.694 1.00 52.13 O ATOM 358 ND2 ASN A 27 1.956 -28.259 -20.675 1.00 23.40 N ATOM 0 H ASN A 27 2.426 -24.468 -23.481 1.00 31.55 H new ATOM 0 HA ASN A 27 4.387 -26.663 -23.137 1.00 65.22 H new ATOM 0 HB2 ASN A 27 1.351 -26.671 -22.974 1.00 75.12 H new ATOM 0 HB3 ASN A 27 2.286 -28.133 -23.217 1.00 75.12 H new ATOM 0 HD21 ASN A 27 2.070 -28.382 -19.669 1.00 23.40 H new ATOM 0 HD22 ASN A 27 1.391 -28.919 -21.209 1.00 23.40 H new ATOM 365 N GLY A 28 3.735 -25.507 -25.746 1.00 2.33 N ATOM 366 CA GLY A 28 3.702 -25.596 -27.194 1.00 41.52 C ATOM 367 C GLY A 28 4.402 -26.835 -27.714 1.00 61.33 C ATOM 368 O GLY A 28 5.046 -27.571 -26.966 1.00 15.32 O ATOM 0 H GLY A 28 4.084 -24.621 -25.379 1.00 2.33 H new ATOM 0 HA2 GLY A 28 2.666 -25.599 -27.531 1.00 41.52 H new ATOM 0 HA3 GLY A 28 4.173 -24.710 -27.620 1.00 41.52 H new ATOM 372 N PRO A 29 4.278 -27.083 -29.026 1.00 41.02 N ATOM 373 CA PRO A 29 4.896 -28.243 -29.675 1.00 51.22 C ATOM 374 C PRO A 29 6.415 -28.130 -29.741 1.00 63.10 C ATOM 375 O PRO A 29 6.954 -27.080 -30.093 1.00 3.53 O ATOM 376 CB PRO A 29 4.298 -28.222 -31.085 1.00 54.41 C ATOM 377 CG PRO A 29 3.930 -26.798 -31.318 1.00 21.41 C ATOM 378 CD PRO A 29 3.525 -26.248 -29.978 1.00 14.13 C ATOM 0 HA PRO A 29 4.703 -29.166 -29.128 1.00 51.22 H new ATOM 0 HB2 PRO A 29 5.017 -28.571 -31.826 1.00 54.41 H new ATOM 0 HB3 PRO A 29 3.427 -28.873 -31.155 1.00 54.41 H new ATOM 0 HG2 PRO A 29 4.771 -26.240 -31.730 1.00 21.41 H new ATOM 0 HG3 PRO A 29 3.113 -26.719 -32.035 1.00 21.41 H new ATOM 0 HD2 PRO A 29 3.785 -25.194 -29.881 1.00 14.13 H new ATOM 0 HD3 PRO A 29 2.450 -26.327 -29.819 1.00 14.13 H new ATOM 386 N ILE A 30 7.100 -29.216 -29.399 1.00 1.03 N ATOM 387 CA ILE A 30 8.557 -29.237 -29.420 1.00 72.23 C ATOM 388 C ILE A 30 9.078 -30.353 -30.320 1.00 24.03 C ATOM 389 O ILE A 30 8.827 -31.531 -30.073 1.00 12.53 O ATOM 390 CB ILE A 30 9.138 -29.422 -28.005 1.00 62.41 C ATOM 391 CG1 ILE A 30 8.470 -30.607 -27.307 1.00 43.43 C ATOM 392 CG2 ILE A 30 8.959 -28.150 -27.189 1.00 74.31 C ATOM 393 CD1 ILE A 30 9.454 -31.594 -26.718 1.00 21.22 C ATOM 0 H ILE A 30 6.669 -30.092 -29.104 1.00 1.03 H new ATOM 0 HA ILE A 30 8.880 -28.274 -29.814 1.00 72.23 H new ATOM 0 HB ILE A 30 10.205 -29.629 -28.090 1.00 62.41 H new ATOM 0 HG12 ILE A 30 7.823 -30.233 -26.513 1.00 43.43 H new ATOM 0 HG13 ILE A 30 7.831 -31.126 -28.021 1.00 43.43 H new ATOM 0 HG21 ILE A 30 9.374 -28.296 -26.192 1.00 74.31 H new ATOM 0 HG22 ILE A 30 9.477 -27.326 -27.681 1.00 74.31 H new ATOM 0 HG23 ILE A 30 7.898 -27.915 -27.109 1.00 74.31 H new ATOM 0 HD11 ILE A 30 8.910 -32.408 -26.239 1.00 21.22 H new ATOM 0 HD12 ILE A 30 10.085 -31.996 -27.511 1.00 21.22 H new ATOM 0 HD13 ILE A 30 10.077 -31.090 -25.979 1.00 21.22 H new ATOM 405 N ALA A 31 9.804 -29.971 -31.365 1.00 23.24 N ATOM 406 CA ALA A 31 10.363 -30.940 -32.301 1.00 22.04 C ATOM 407 C ALA A 31 11.862 -31.115 -32.079 1.00 72.14 C ATOM 408 O ALA A 31 12.415 -32.184 -32.334 1.00 23.52 O ATOM 409 CB ALA A 31 10.087 -30.509 -33.734 1.00 20.13 C ATOM 0 H ALA A 31 10.019 -28.999 -31.585 1.00 23.24 H new ATOM 0 HA ALA A 31 9.881 -31.901 -32.123 1.00 22.04 H new ATOM 0 HB1 ALA A 31 10.510 -31.241 -34.422 1.00 20.13 H new ATOM 0 HB2 ALA A 31 9.011 -30.441 -33.893 1.00 20.13 H new ATOM 0 HB3 ALA A 31 10.543 -29.536 -33.915 1.00 20.13 H new ATOM 415 N ARG A 32 12.512 -30.058 -31.605 1.00 62.12 N ATOM 416 CA ARG A 32 13.948 -30.095 -31.351 1.00 71.31 C ATOM 417 C ARG A 32 14.263 -29.613 -29.938 1.00 42.31 C ATOM 418 O ARG A 32 14.767 -28.509 -29.730 1.00 65.23 O ATOM 419 CB ARG A 32 14.690 -29.233 -32.373 1.00 15.41 C ATOM 420 CG ARG A 32 14.217 -29.438 -33.802 1.00 13.51 C ATOM 421 CD ARG A 32 13.115 -28.455 -34.170 1.00 70.12 C ATOM 422 NE ARG A 32 12.980 -28.302 -35.616 1.00 12.22 N ATOM 423 CZ ARG A 32 11.901 -27.798 -36.203 1.00 14.15 C ATOM 424 NH1 ARG A 32 10.869 -27.399 -35.472 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 11.851 -27.690 -37.525 1.00 14.44 N ATOM 0 H ARG A 32 12.068 -29.165 -31.389 1.00 62.12 H new ATOM 0 HA ARG A 32 14.282 -31.128 -31.446 1.00 71.31 H new ATOM 0 HB2 ARG A 32 14.568 -28.183 -32.106 1.00 15.41 H new ATOM 0 HB3 ARG A 32 15.756 -29.455 -32.317 1.00 15.41 H new ATOM 0 HG2 ARG A 32 15.057 -29.317 -34.486 1.00 13.51 H new ATOM 0 HG3 ARG A 32 13.852 -30.458 -33.923 1.00 13.51 H new ATOM 0 HD2 ARG A 32 12.169 -28.798 -33.752 1.00 70.12 H new ATOM 0 HD3 ARG A 32 13.329 -27.485 -33.721 1.00 70.12 H new ATOM 0 HE ARG A 32 13.757 -28.598 -36.207 1.00 12.22 H new ATOM 0 HH11 ARG A 32 10.903 -27.479 -34.456 1.00 73.00 H new ATOM 0 HH12 ARG A 32 10.042 -27.012 -35.926 1.00 73.00 H new ATOM 0 HH21 ARG A 32 12.642 -27.994 -38.092 1.00 14.44 H new ATOM 0 HH22 ARG A 32 11.021 -27.303 -37.974 1.00 14.44 H new ATOM 439 N PRO A 33 13.958 -30.459 -28.942 1.00 32.23 N ATOM 440 CA PRO A 33 14.200 -30.141 -27.531 1.00 2.14 C ATOM 441 C PRO A 33 15.686 -30.117 -27.189 1.00 14.55 C ATOM 442 O PRO A 33 16.083 -29.610 -26.140 1.00 74.31 O ATOM 443 CB PRO A 33 13.497 -31.278 -26.786 1.00 35.14 C ATOM 444 CG PRO A 33 13.481 -32.411 -27.753 1.00 24.00 C ATOM 445 CD PRO A 33 13.355 -31.790 -29.116 1.00 4.22 C ATOM 0 HA PRO A 33 13.832 -29.149 -27.267 1.00 2.14 H new ATOM 0 HB2 PRO A 33 14.031 -31.544 -25.874 1.00 35.14 H new ATOM 0 HB3 PRO A 33 12.487 -30.994 -26.492 1.00 35.14 H new ATOM 0 HG2 PRO A 33 14.393 -33.002 -27.676 1.00 24.00 H new ATOM 0 HG3 PRO A 33 12.647 -33.084 -27.552 1.00 24.00 H new ATOM 0 HD2 PRO A 33 13.880 -32.373 -29.873 1.00 4.22 H new ATOM 0 HD3 PRO A 33 12.314 -31.721 -29.431 1.00 4.22 H new ATOM 453 N TRP A 34 16.503 -30.669 -28.079 1.00 33.05 N ATOM 454 CA TRP A 34 17.945 -30.711 -27.870 1.00 31.33 C ATOM 455 C TRP A 34 18.569 -29.340 -28.109 1.00 21.13 C ATOM 456 O TRP A 34 19.557 -28.980 -27.470 1.00 23.32 O ATOM 457 CB TRP A 34 18.585 -31.745 -28.797 1.00 2.20 C ATOM 458 CG TRP A 34 18.472 -33.150 -28.289 1.00 14.43 C ATOM 459 CD1 TRP A 34 17.341 -33.913 -28.237 1.00 52.20 C ATOM 460 CD2 TRP A 34 19.528 -33.958 -27.759 1.00 55.22 C ATOM 461 NE1 TRP A 34 17.630 -35.147 -27.706 1.00 22.22 N ATOM 462 CE2 TRP A 34 18.966 -35.200 -27.406 1.00 1.31 C ATOM 463 CE3 TRP A 34 20.895 -33.754 -27.552 1.00 20.21 C ATOM 464 CZ2 TRP A 34 19.724 -36.231 -26.856 1.00 51.34 C ATOM 465 CZ3 TRP A 34 21.646 -34.778 -27.005 1.00 41.34 C ATOM 466 CH2 TRP A 34 21.059 -36.004 -26.663 1.00 64.00 C ATOM 0 H TRP A 34 16.191 -31.094 -28.952 1.00 33.05 H new ATOM 0 HA TRP A 34 18.130 -30.998 -26.835 1.00 31.33 H new ATOM 0 HB2 TRP A 34 18.115 -31.682 -29.778 1.00 2.20 H new ATOM 0 HB3 TRP A 34 19.638 -31.499 -28.932 1.00 2.20 H new ATOM 0 HD1 TRP A 34 16.363 -33.594 -28.565 1.00 52.20 H new ATOM 0 HE1 TRP A 34 16.959 -35.901 -27.559 1.00 22.22 H new ATOM 0 HE3 TRP A 34 21.356 -32.814 -27.815 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 19.274 -37.176 -26.591 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 22.703 -34.631 -26.838 1.00 41.34 H new ATOM 0 HH2 TRP A 34 21.673 -36.785 -26.239 1.00 64.00 H new ATOM 477 N GLU A 35 17.986 -28.582 -29.031 1.00 40.34 N ATOM 478 CA GLU A 35 18.488 -27.250 -29.353 1.00 41.11 C ATOM 479 C GLU A 35 17.591 -26.172 -28.754 1.00 42.14 C ATOM 480 O GLU A 35 18.069 -25.130 -28.307 1.00 14.04 O ATOM 481 CB GLU A 35 18.579 -27.068 -30.869 1.00 52.12 C ATOM 482 CG GLU A 35 19.328 -28.187 -31.573 1.00 23.45 C ATOM 483 CD GLU A 35 20.741 -28.363 -31.052 1.00 60.13 C ATOM 484 OE1 GLU A 35 21.521 -27.389 -31.117 1.00 13.23 O1- ATOM 485 OE2 GLU A 35 21.067 -29.471 -30.579 1.00 12.51 O ATOM 0 H GLU A 35 17.167 -28.866 -29.568 1.00 40.34 H new ATOM 0 HA GLU A 35 19.484 -27.151 -28.922 1.00 41.11 H new ATOM 0 HB2 GLU A 35 17.571 -27.002 -31.280 1.00 52.12 H new ATOM 0 HB3 GLU A 35 19.073 -26.120 -31.084 1.00 52.12 H new ATOM 0 HG2 GLU A 35 18.780 -29.121 -31.448 1.00 23.45 H new ATOM 0 HG3 GLU A 35 19.363 -27.979 -32.642 1.00 23.45 H new ATOM 492 N MET A 36 16.287 -26.429 -28.748 1.00 33.20 N ATOM 493 CA MET A 36 15.323 -25.481 -28.204 1.00 3.31 C ATOM 494 C MET A 36 14.337 -26.182 -27.274 1.00 44.42 C ATOM 495 O MET A 36 13.284 -26.647 -27.708 1.00 13.52 O ATOM 496 CB MET A 36 14.566 -24.782 -29.335 1.00 25.43 C ATOM 497 CG MET A 36 14.088 -25.731 -30.422 1.00 51.42 C ATOM 498 SD MET A 36 13.322 -24.869 -31.808 1.00 3.53 S ATOM 499 CE MET A 36 11.698 -24.525 -31.137 1.00 51.10 C ATOM 0 H MET A 36 15.874 -27.287 -29.114 1.00 33.20 H new ATOM 0 HA MET A 36 15.871 -24.735 -27.629 1.00 3.31 H new ATOM 0 HB2 MET A 36 13.706 -24.259 -28.917 1.00 25.43 H new ATOM 0 HB3 MET A 36 15.213 -24.027 -29.782 1.00 25.43 H new ATOM 0 HG2 MET A 36 14.933 -26.316 -30.785 1.00 51.42 H new ATOM 0 HG3 MET A 36 13.372 -26.434 -29.996 1.00 51.42 H new ATOM 0 HE1 MET A 36 11.103 -23.993 -31.879 1.00 51.10 H new ATOM 0 HE2 MET A 36 11.204 -25.462 -30.880 1.00 51.10 H new ATOM 0 HE3 MET A 36 11.797 -23.910 -30.242 1.00 51.10 H new ATOM 509 N MET A 37 14.686 -26.253 -25.994 1.00 71.20 N ATOM 510 CA MET A 37 13.831 -26.896 -25.003 1.00 3.25 C ATOM 511 C MET A 37 12.838 -25.900 -24.413 1.00 23.34 C ATOM 512 O MET A 37 13.206 -25.044 -23.610 1.00 74.32 O ATOM 513 CB MET A 37 14.678 -27.511 -23.887 1.00 11.53 C ATOM 514 CG MET A 37 13.950 -28.578 -23.088 1.00 13.30 C ATOM 515 SD MET A 37 12.958 -27.887 -21.751 1.00 24.21 S ATOM 516 CE MET A 37 11.381 -28.679 -22.055 1.00 55.23 C ATOM 0 H MET A 37 15.555 -25.873 -25.618 1.00 71.20 H new ATOM 0 HA MET A 37 13.272 -27.687 -25.502 1.00 3.25 H new ATOM 0 HB2 MET A 37 15.577 -27.946 -24.323 1.00 11.53 H new ATOM 0 HB3 MET A 37 15.002 -26.720 -23.210 1.00 11.53 H new ATOM 0 HG2 MET A 37 13.305 -29.150 -23.755 1.00 13.30 H new ATOM 0 HG3 MET A 37 14.678 -29.275 -22.673 1.00 13.30 H new ATOM 0 HE1 MET A 37 10.690 -28.436 -21.248 1.00 55.23 H new ATOM 0 HE2 MET A 37 10.973 -28.325 -23.002 1.00 55.23 H new ATOM 0 HE3 MET A 37 11.519 -29.759 -22.101 1.00 55.23 H new ATOM 526 N VAL A 38 11.577 -26.019 -24.817 1.00 42.54 N ATOM 527 CA VAL A 38 10.530 -25.130 -24.327 1.00 13.22 C ATOM 528 C VAL A 38 9.935 -25.647 -23.024 1.00 44.13 C ATOM 529 O VAL A 38 9.121 -26.570 -23.024 1.00 72.31 O ATOM 530 CB VAL A 38 9.404 -24.964 -25.365 1.00 4.42 C ATOM 531 CG1 VAL A 38 8.408 -23.909 -24.909 1.00 2.14 C ATOM 532 CG2 VAL A 38 9.981 -24.610 -26.726 1.00 70.50 C ATOM 0 H VAL A 38 11.256 -26.722 -25.482 1.00 42.54 H new ATOM 0 HA VAL A 38 10.995 -24.160 -24.149 1.00 13.22 H new ATOM 0 HB VAL A 38 8.876 -25.913 -25.456 1.00 4.42 H new ATOM 0 HG11 VAL A 38 7.620 -23.806 -25.655 1.00 2.14 H new ATOM 0 HG12 VAL A 38 7.970 -24.210 -23.957 1.00 2.14 H new ATOM 0 HG13 VAL A 38 8.920 -22.954 -24.787 1.00 2.14 H new ATOM 0 HG21 VAL A 38 9.171 -24.497 -27.446 1.00 70.50 H new ATOM 0 HG22 VAL A 38 10.536 -23.675 -26.654 1.00 70.50 H new ATOM 0 HG23 VAL A 38 10.651 -25.405 -27.055 1.00 70.50 H new ATOM 542 N GLY A 39 10.345 -25.045 -21.911 1.00 31.04 N ATOM 543 CA GLY A 39 9.841 -25.459 -20.615 1.00 30.31 C ATOM 544 C GLY A 39 10.033 -24.396 -19.552 1.00 42.01 C ATOM 545 O GLY A 39 10.313 -24.709 -18.395 1.00 72.02 O ATOM 0 H GLY A 39 11.017 -24.278 -21.884 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.781 -25.696 -20.700 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.348 -26.373 -20.306 1.00 30.31 H new ATOM 549 N ASN A 40 9.883 -23.135 -19.944 1.00 11.25 N ATOM 550 CA ASN A 40 10.045 -22.021 -19.017 1.00 54.44 C ATOM 551 C ASN A 40 8.708 -21.337 -18.750 1.00 3.04 C ATOM 552 O ASN A 40 7.824 -21.322 -19.607 1.00 62.31 O ATOM 553 CB ASN A 40 11.047 -21.008 -19.574 1.00 63.10 C ATOM 554 CG ASN A 40 10.959 -20.876 -21.082 1.00 1.14 C ATOM 555 OD1 ASN A 40 11.894 -21.227 -21.802 1.00 71.25 O ATOM 556 ND2 ASN A 40 9.831 -20.369 -21.567 1.00 2.43 N ATOM 0 H ASN A 40 9.649 -22.859 -20.898 1.00 11.25 H new ATOM 0 HA ASN A 40 10.425 -22.417 -18.075 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.868 -20.035 -19.116 1.00 63.10 H new ATOM 0 HB3 ASN A 40 12.057 -21.310 -19.297 1.00 63.10 H new ATOM 0 HD21 ASN A 40 9.714 -20.257 -22.574 1.00 2.43 H new ATOM 0 HD22 ASN A 40 9.082 -20.092 -20.932 1.00 2.43 H new ATOM 563 N CYS A 41 8.566 -20.772 -17.556 1.00 51.42 N ATOM 564 CA CYS A 41 7.338 -20.086 -17.174 1.00 20.30 C ATOM 565 C CYS A 41 7.616 -18.627 -16.826 1.00 31.30 C ATOM 566 O CYS A 41 8.571 -18.319 -16.114 1.00 40.32 O ATOM 567 CB CYS A 41 6.683 -20.791 -15.984 1.00 0.44 C ATOM 568 SG CYS A 41 6.549 -22.598 -16.172 1.00 55.12 S ATOM 0 H CYS A 41 9.288 -20.776 -16.835 1.00 51.42 H new ATOM 0 HA CYS A 41 6.656 -20.115 -18.024 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.258 -20.572 -15.084 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.686 -20.377 -15.834 1.00 0.44 H new ATOM 573 N MET A 42 6.772 -17.733 -17.331 1.00 53.30 N ATOM 574 CA MET A 42 6.926 -16.306 -17.071 1.00 21.52 C ATOM 575 C MET A 42 5.652 -15.723 -16.469 1.00 20.43 C ATOM 576 O MET A 42 4.638 -16.411 -16.350 1.00 34.13 O ATOM 577 CB MET A 42 7.278 -15.566 -18.363 1.00 53.43 C ATOM 578 CG MET A 42 8.730 -15.733 -18.782 1.00 41.14 C ATOM 579 SD MET A 42 8.936 -15.783 -20.573 1.00 53.01 S ATOM 580 CE MET A 42 8.667 -17.525 -20.895 1.00 72.33 C ATOM 0 H MET A 42 5.975 -17.971 -17.922 1.00 53.30 H new ATOM 0 HA MET A 42 7.737 -16.178 -16.354 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.633 -15.925 -19.165 1.00 53.43 H new ATOM 0 HB3 MET A 42 7.065 -14.505 -18.234 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.318 -14.910 -18.376 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.125 -16.652 -18.349 1.00 41.14 H new ATOM 0 HE1 MET A 42 9.049 -17.775 -21.885 1.00 72.33 H new ATOM 0 HE2 MET A 42 9.189 -18.119 -20.144 1.00 72.33 H new ATOM 0 HE3 MET A 42 7.600 -17.742 -20.852 1.00 72.33 H new ATOM 590 N CYS A 43 5.710 -14.450 -16.091 1.00 74.21 N ATOM 591 CA CYS A 43 4.561 -13.773 -15.501 1.00 60.30 C ATOM 592 C CYS A 43 3.542 -13.398 -16.572 1.00 73.54 C ATOM 593 O CYS A 43 3.901 -13.115 -17.714 1.00 71.21 O ATOM 594 CB CYS A 43 5.012 -12.521 -14.747 1.00 43.12 C ATOM 595 SG CYS A 43 5.894 -12.866 -13.191 1.00 54.10 S ATOM 0 H CYS A 43 6.541 -13.866 -16.183 1.00 74.21 H new ATOM 0 HA CYS A 43 4.087 -14.459 -14.799 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.660 -11.933 -15.397 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.138 -11.907 -14.528 1.00 43.12 H new ATOM 600 N GLY A 44 2.267 -13.396 -16.194 1.00 14.33 N ATOM 601 CA GLY A 44 1.215 -13.052 -17.133 1.00 44.32 C ATOM 602 C GLY A 44 -0.095 -12.728 -16.443 1.00 23.01 C ATOM 603 O GLY A 44 -0.287 -13.016 -15.261 1.00 4.13 O ATOM 0 H GLY A 44 1.944 -13.626 -15.254 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.530 -12.195 -17.729 1.00 44.32 H new ATOM 0 HA3 GLY A 44 1.063 -13.882 -17.823 1.00 44.32 H new ATOM 607 N PRO A 45 -1.024 -12.113 -17.189 1.00 71.13 N ATOM 608 CA PRO A 45 -2.339 -11.735 -16.662 1.00 61.02 C ATOM 609 C PRO A 45 -3.223 -12.946 -16.384 1.00 2.25 C ATOM 610 O PRO A 45 -3.284 -13.880 -17.183 1.00 13.31 O ATOM 611 CB PRO A 45 -2.939 -10.881 -17.782 1.00 31.32 C ATOM 612 CG PRO A 45 -2.256 -11.348 -19.021 1.00 74.25 C ATOM 613 CD PRO A 45 -0.864 -11.740 -18.604 1.00 54.25 C ATOM 0 HA PRO A 45 -2.260 -11.216 -15.707 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -4.018 -11.018 -17.849 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.762 -9.819 -17.609 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.784 -12.193 -19.463 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.231 -10.560 -19.773 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.486 -12.572 -19.198 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.161 -10.916 -18.725 1.00 54.25 H new ATOM 621 N LYS A 46 -3.908 -12.924 -15.246 1.00 25.15 N ATOM 622 CA LYS A 46 -4.790 -14.019 -14.862 1.00 20.42 C ATOM 623 C LYS A 46 -6.055 -14.024 -15.715 1.00 33.01 C ATOM 624 O LYS A 46 -6.550 -12.969 -16.112 1.00 11.24 O ATOM 625 CB LYS A 46 -5.161 -13.909 -13.382 1.00 1.45 C ATOM 626 CG LYS A 46 -5.982 -12.675 -13.051 1.00 72.24 C ATOM 627 CD LYS A 46 -6.003 -12.402 -11.557 1.00 12.44 C ATOM 628 CE LYS A 46 -6.389 -10.961 -11.258 1.00 44.42 C ATOM 629 NZ LYS A 46 -7.648 -10.569 -11.951 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.869 -12.159 -14.573 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.257 -14.955 -15.028 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -5.721 -14.797 -13.090 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -4.248 -13.898 -12.787 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -5.569 -11.812 -13.573 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -7.002 -12.808 -13.412 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -6.709 -13.077 -11.073 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -5.021 -12.612 -11.134 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -6.512 -10.834 -10.182 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -5.582 -10.297 -11.568 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -7.977 -9.654 -11.581 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -7.471 -10.486 -12.972 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -8.376 -11.293 -11.784 1.00 24.24 H new ATOM 643 N ALA A 47 -6.573 -15.216 -15.991 1.00 22.23 N ATOM 644 CA ALA A 47 -7.782 -15.356 -16.794 1.00 31.14 C ATOM 645 C ALA A 47 -8.566 -16.601 -16.392 1.00 12.32 C ATOM 646 O ALA A 47 -8.008 -17.542 -15.827 1.00 44.13 O ATOM 647 CB ALA A 47 -7.431 -15.405 -18.273 1.00 35.23 C ATOM 0 H ALA A 47 -6.175 -16.099 -15.671 1.00 22.23 H new ATOM 0 HA ALA A 47 -8.413 -14.486 -16.611 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -8.343 -15.510 -18.860 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -6.921 -14.485 -18.557 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -6.777 -16.256 -18.464 1.00 35.23 H new