USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 367 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 26 ASN : amide:sc= -0.542 K(o=-0.62,f=1.7) USER MOD Set 1.2: A 36 SER OG : rot -112:sc= -0.083 USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 32 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-3.2) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.98 K(o=-3,f=-5.3!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 14 ASN : amide:sc= -0.7 K(o=-0.7,f=0) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.435 X(o=-0.44,f=-0.042) USER MOD Single : A 23 SER OG : rot -140:sc= -0.0171 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -144:sc= 0 (180deg=-1.24) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 1.060 8.341 -3.342 1.00 5.35 N ATOM 39 CA VAL A 4 1.513 9.649 -3.800 1.00 45.52 C ATOM 40 C VAL A 4 0.378 10.667 -3.765 1.00 52.14 C ATOM 41 O VAL A 4 -0.796 10.301 -3.725 1.00 72.32 O ATOM 42 CB VAL A 4 2.080 9.578 -5.230 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.450 8.919 -5.229 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.121 8.832 -6.146 1.00 74.25 C ATOM 0 HA VAL A 4 2.303 9.966 -3.119 1.00 45.52 H new ATOM 0 HB VAL A 4 2.193 10.594 -5.609 1.00 42.22 H new ATOM 0 HG11 VAL A 4 3.835 8.878 -6.248 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.132 9.499 -4.607 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.367 7.908 -4.831 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.537 8.791 -7.153 1.00 74.25 H new ATOM 0 HG22 VAL A 4 0.975 7.819 -5.772 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.163 9.351 -6.170 1.00 74.25 H new ATOM 54 N ARG A 5 0.738 11.946 -3.780 1.00 24.13 N ATOM 55 CA ARG A 5 -0.250 13.018 -3.750 1.00 15.21 C ATOM 56 C ARG A 5 0.325 14.304 -4.337 1.00 32.42 C ATOM 57 O ARG A 5 1.478 14.652 -4.085 1.00 12.31 O ATOM 58 CB ARG A 5 -0.722 13.266 -2.316 1.00 13.41 C ATOM 59 CG ARG A 5 0.237 14.116 -1.499 1.00 5.20 C ATOM 60 CD ARG A 5 1.574 13.418 -1.303 1.00 11.11 C ATOM 61 NE ARG A 5 2.265 13.885 -0.104 1.00 23.40 N ATOM 62 CZ ARG A 5 1.842 13.637 1.131 1.00 63.22 C ATOM 63 NH1 ARG A 5 0.738 12.932 1.329 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.526 14.097 2.171 1.00 4.23 N ATOM 0 H ARG A 5 1.706 12.265 -3.813 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.101 12.710 -4.357 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.696 13.755 -2.342 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.860 12.307 -1.817 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.394 15.071 -1.999 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.206 14.334 -0.527 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.414 12.342 -1.233 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.204 13.591 -2.175 1.00 11.11 H new ATOM 0 HE ARG A 5 3.119 14.431 -0.221 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.209 12.577 0.532 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.417 12.744 2.279 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.376 14.641 2.022 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.202 13.907 3.119 1.00 4.23 H new ATOM 78 N ASP A 6 -0.488 15.004 -5.122 1.00 51.41 N ATOM 79 CA ASP A 6 -0.060 16.252 -5.745 1.00 61.20 C ATOM 80 C ASP A 6 -0.020 17.383 -4.722 1.00 34.20 C ATOM 81 O ASP A 6 -1.059 17.839 -4.245 1.00 22.31 O ATOM 82 CB ASP A 6 -0.999 16.619 -6.895 1.00 32.32 C ATOM 83 CG ASP A 6 -2.451 16.676 -6.462 1.00 23.13 C ATOM 84 OD1 ASP A 6 -2.914 17.771 -6.083 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.123 15.624 -6.500 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.445 14.729 -5.342 1.00 51.41 H new ATOM 0 HA ASP A 6 0.946 16.108 -6.140 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -0.707 17.586 -7.304 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -0.890 15.888 -7.696 1.00 32.32 H new ATOM 90 N ALA A 7 1.187 17.831 -4.391 1.00 44.54 N ATOM 91 CA ALA A 7 1.362 18.910 -3.427 1.00 31.34 C ATOM 92 C ALA A 7 2.471 19.862 -3.864 1.00 23.34 C ATOM 93 O ALA A 7 3.286 19.528 -4.724 1.00 10.40 O ATOM 94 CB ALA A 7 1.665 18.342 -2.048 1.00 73.55 C ATOM 0 H ALA A 7 2.057 17.464 -4.776 1.00 44.54 H new ATOM 0 HA ALA A 7 0.431 19.475 -3.379 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.793 19.159 -1.338 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.839 17.708 -1.726 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.580 17.751 -2.091 1.00 73.55 H new ATOM 100 N TYR A 8 2.494 21.049 -3.268 1.00 72.00 N ATOM 101 CA TYR A 8 3.501 22.051 -3.598 1.00 3.53 C ATOM 102 C TYR A 8 4.862 21.663 -3.029 1.00 63.13 C ATOM 103 O TYR A 8 5.097 21.772 -1.825 1.00 53.40 O ATOM 104 CB TYR A 8 3.082 23.420 -3.062 1.00 74.04 C ATOM 105 CG TYR A 8 2.416 24.298 -4.097 1.00 22.03 C ATOM 106 CD1 TYR A 8 1.077 24.651 -3.981 1.00 12.54 C ATOM 107 CD2 TYR A 8 3.127 24.776 -5.192 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.465 25.453 -4.925 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.522 25.579 -6.140 1.00 31.13 C ATOM 110 CZ TYR A 8 1.192 25.914 -6.003 1.00 21.21 C ATOM 111 OH TYR A 8 0.586 26.713 -6.944 1.00 41.15 O ATOM 0 H TYR A 8 1.827 21.341 -2.554 1.00 72.00 H new ATOM 0 HA TYR A 8 3.584 22.103 -4.684 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.399 23.279 -2.224 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.962 23.934 -2.674 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.505 24.292 -3.138 1.00 12.54 H new ATOM 0 HD2 TYR A 8 4.169 24.515 -5.303 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.577 25.718 -4.820 1.00 43.24 H new ATOM 0 HE2 TYR A 8 3.089 25.942 -6.984 1.00 31.13 H new ATOM 0 HH TYR A 8 1.236 26.953 -7.637 1.00 41.15 H new ATOM 121 N ILE A 9 5.754 21.211 -3.903 1.00 23.20 N ATOM 122 CA ILE A 9 7.092 20.809 -3.489 1.00 33.42 C ATOM 123 C ILE A 9 7.871 21.991 -2.922 1.00 11.44 C ATOM 124 O ILE A 9 7.670 23.134 -3.333 1.00 25.41 O ATOM 125 CB ILE A 9 7.886 20.200 -4.660 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.152 19.513 -4.145 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.237 21.276 -5.678 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.970 18.858 -5.237 1.00 31.21 C ATOM 0 H ILE A 9 5.574 21.114 -4.902 1.00 23.20 H new ATOM 0 HA ILE A 9 6.967 20.053 -2.714 1.00 33.42 H new ATOM 0 HB ILE A 9 7.264 19.451 -5.151 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.771 20.248 -3.630 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.873 18.759 -3.409 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.798 20.830 -6.500 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.321 21.724 -6.064 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.843 22.045 -5.200 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.852 18.391 -4.800 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.368 18.100 -5.737 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.280 19.611 -5.961 1.00 31.21 H new ATOM 140 N ALA A 10 8.763 21.709 -1.978 1.00 23.32 N ATOM 141 CA ALA A 10 9.575 22.748 -1.359 1.00 32.12 C ATOM 142 C ALA A 10 10.958 22.219 -0.992 1.00 53.24 C ATOM 143 O ALA A 10 11.090 21.110 -0.475 1.00 73.00 O ATOM 144 CB ALA A 10 8.875 23.300 -0.125 1.00 34.32 C ATOM 0 H ALA A 10 8.941 20.769 -1.625 1.00 23.32 H new ATOM 0 HA ALA A 10 9.703 23.553 -2.082 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.493 24.076 0.328 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.913 23.724 -0.412 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.717 22.496 0.594 1.00 34.32 H new ATOM 150 N GLN A 11 11.984 23.019 -1.264 1.00 45.11 N ATOM 151 CA GLN A 11 13.356 22.630 -0.963 1.00 42.22 C ATOM 152 C GLN A 11 13.482 22.152 0.480 1.00 4.13 C ATOM 153 O GLN A 11 12.667 22.481 1.342 1.00 10.31 O ATOM 154 CB GLN A 11 14.307 23.801 -1.210 1.00 62.51 C ATOM 155 CG GLN A 11 13.785 25.129 -0.685 1.00 14.52 C ATOM 156 CD GLN A 11 14.819 26.235 -0.764 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.472 26.563 0.227 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.974 26.818 -1.948 1.00 51.20 N ATOM 0 H GLN A 11 11.891 23.940 -1.692 1.00 45.11 H new ATOM 0 HA GLN A 11 13.627 21.807 -1.624 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.266 23.585 -0.739 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.491 23.890 -2.281 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.903 25.420 -1.256 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.468 25.007 0.351 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.412 26.515 -2.743 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.655 27.569 -2.062 1.00 51.20 H new ATOM 167 N PRO A 12 14.529 21.358 0.751 1.00 25.12 N ATOM 168 CA PRO A 12 14.787 20.819 2.090 1.00 33.44 C ATOM 169 C PRO A 12 15.225 21.897 3.074 1.00 51.53 C ATOM 170 O PRO A 12 15.315 21.652 4.279 1.00 15.13 O ATOM 171 CB PRO A 12 15.921 19.816 1.856 1.00 64.03 C ATOM 172 CG PRO A 12 16.610 20.304 0.628 1.00 75.42 C ATOM 173 CD PRO A 12 15.541 20.926 -0.227 1.00 64.31 C ATOM 0 HA PRO A 12 13.893 20.378 2.531 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.603 19.783 2.706 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.534 18.806 1.718 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.383 21.031 0.877 1.00 75.42 H new ATOM 0 HG3 PRO A 12 17.101 19.484 0.104 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.927 21.767 -0.804 1.00 64.31 H new ATOM 0 HD3 PRO A 12 15.131 20.211 -0.940 1.00 64.31 H new ATOM 181 N HIS A 13 15.497 23.090 2.557 1.00 20.30 N ATOM 182 CA HIS A 13 15.924 24.207 3.391 1.00 41.11 C ATOM 183 C HIS A 13 14.736 25.081 3.780 1.00 63.24 C ATOM 184 O HIS A 13 14.867 26.296 3.922 1.00 43.00 O ATOM 185 CB HIS A 13 16.973 25.046 2.660 1.00 74.54 C ATOM 186 CG HIS A 13 18.354 24.471 2.726 1.00 62.11 C ATOM 187 ND1 HIS A 13 18.944 23.807 1.672 1.00 54.22 N ATOM 188 CD2 HIS A 13 19.263 24.463 3.730 1.00 11.51 C ATOM 189 CE1 HIS A 13 20.156 23.415 2.023 1.00 12.20 C ATOM 190 NE2 HIS A 13 20.373 23.802 3.268 1.00 72.22 N ATOM 0 H HIS A 13 15.429 23.308 1.563 1.00 20.30 H new ATOM 0 HA HIS A 13 16.365 23.800 4.301 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.681 25.148 1.615 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.985 26.049 3.087 1.00 74.54 H new ATOM 0 HD2 HIS A 13 19.137 24.896 4.711 1.00 11.51 H new ATOM 0 HE1 HIS A 13 20.850 22.871 1.399 1.00 12.20 H new ATOM 0 HE2 HIS A 13 21.228 23.636 3.799 1.00 72.22 H new ATOM 198 N ASN A 14 13.577 24.454 3.949 1.00 44.24 N ATOM 199 CA ASN A 14 12.365 25.176 4.320 1.00 10.33 C ATOM 200 C ASN A 14 12.149 26.381 3.409 1.00 72.31 C ATOM 201 O ASN A 14 12.365 27.524 3.812 1.00 70.12 O ATOM 202 CB ASN A 14 12.444 25.632 5.778 1.00 64.32 C ATOM 203 CG ASN A 14 11.097 25.581 6.474 1.00 42.10 C ATOM 204 OD1 ASN A 14 10.987 25.112 7.606 1.00 31.52 O ATOM 205 ND2 ASN A 14 10.063 26.067 5.796 1.00 73.01 N ATOM 0 H ASN A 14 13.451 23.448 3.835 1.00 44.24 H new ATOM 0 HA ASN A 14 11.519 24.499 4.204 1.00 10.33 H new ATOM 0 HB2 ASN A 14 13.152 25.001 6.315 1.00 64.32 H new ATOM 0 HB3 ASN A 14 12.832 26.650 5.817 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.132 26.061 6.212 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.200 26.446 4.859 1.00 73.01 H new ATOM 212 N CYS A 15 11.721 26.116 2.179 1.00 23.22 N ATOM 213 CA CYS A 15 11.475 27.178 1.210 1.00 52.52 C ATOM 214 C CYS A 15 10.839 26.619 -0.059 1.00 64.23 C ATOM 215 O CYS A 15 10.847 25.409 -0.290 1.00 41.43 O ATOM 216 CB CYS A 15 12.781 27.895 0.866 1.00 4.23 C ATOM 217 SG CYS A 15 12.811 29.654 1.338 1.00 14.13 S ATOM 0 H CYS A 15 11.537 25.175 1.830 1.00 23.22 H new ATOM 0 HA CYS A 15 10.784 27.892 1.658 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.606 27.383 1.362 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.955 27.815 -0.207 1.00 4.23 H new ATOM 0 HG CYS A 15 13.957 30.172 1.008 1.00 14.13 H new ATOM 222 N VAL A 16 10.287 27.508 -0.878 1.00 5.22 N ATOM 223 CA VAL A 16 9.647 27.104 -2.125 1.00 34.21 C ATOM 224 C VAL A 16 10.659 27.024 -3.262 1.00 23.20 C ATOM 225 O VAL A 16 11.424 27.961 -3.492 1.00 3.23 O ATOM 226 CB VAL A 16 8.523 28.080 -2.521 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.377 28.008 -1.523 1.00 44.15 C ATOM 228 CG2 VAL A 16 9.062 29.499 -2.625 1.00 65.42 C ATOM 0 H VAL A 16 10.270 28.512 -0.701 1.00 5.22 H new ATOM 0 HA VAL A 16 9.218 26.117 -1.955 1.00 34.21 H new ATOM 0 HB VAL A 16 8.140 27.789 -3.499 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.592 28.704 -1.819 1.00 44.15 H new ATOM 0 HG12 VAL A 16 6.975 26.995 -1.503 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.742 28.273 -0.531 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.255 30.175 -2.906 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.473 29.804 -1.662 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.846 29.536 -3.382 1.00 65.42 H new ATOM 238 N TYR A 17 10.659 25.901 -3.969 1.00 10.42 N ATOM 239 CA TYR A 17 11.579 25.697 -5.082 1.00 71.41 C ATOM 240 C TYR A 17 11.436 26.808 -6.118 1.00 4.35 C ATOM 241 O TYR A 17 10.426 26.893 -6.818 1.00 21.23 O ATOM 242 CB TYR A 17 11.328 24.338 -5.737 1.00 51.22 C ATOM 243 CG TYR A 17 12.242 23.245 -5.234 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.583 23.213 -5.595 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.765 22.243 -4.398 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.422 22.214 -5.137 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.596 21.241 -3.935 1.00 33.02 C ATOM 248 CZ TYR A 17 13.924 21.231 -4.308 1.00 74.11 C ATOM 249 OH TYR A 17 14.756 20.236 -3.849 1.00 13.03 O ATOM 0 H TYR A 17 10.032 25.116 -3.792 1.00 10.42 H new ATOM 0 HA TYR A 17 12.595 25.721 -4.689 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.293 24.045 -5.560 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.452 24.436 -6.816 1.00 51.22 H new ATOM 0 HD1 TYR A 17 13.977 23.981 -6.244 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.726 22.247 -4.105 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.462 22.204 -5.427 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.208 20.470 -3.285 1.00 33.02 H new ATOM 0 HH TYR A 17 14.249 19.624 -3.276 1.00 13.03 H new ATOM 259 N HIS A 18 12.454 27.658 -6.208 1.00 2.15 N ATOM 260 CA HIS A 18 12.443 28.764 -7.159 1.00 25.13 C ATOM 261 C HIS A 18 12.764 28.273 -8.567 1.00 34.34 C ATOM 262 O HIS A 18 13.911 27.954 -8.879 1.00 5.11 O ATOM 263 CB HIS A 18 13.450 29.835 -6.739 1.00 63.44 C ATOM 264 CG HIS A 18 13.526 30.991 -7.688 1.00 32.20 C ATOM 265 ND1 HIS A 18 12.935 32.211 -7.437 1.00 31.11 N ATOM 266 CD2 HIS A 18 14.131 31.109 -8.893 1.00 35.42 C ATOM 267 CE1 HIS A 18 13.171 33.028 -8.447 1.00 22.43 C ATOM 268 NE2 HIS A 18 13.895 32.384 -9.344 1.00 54.14 N ATOM 0 H HIS A 18 13.296 27.602 -5.635 1.00 2.15 H new ATOM 0 HA HIS A 18 11.443 29.197 -7.163 1.00 25.13 H new ATOM 0 HB2 HIS A 18 13.183 30.205 -5.749 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.437 29.380 -6.653 1.00 63.44 H new ATOM 0 HD2 HIS A 18 14.695 30.343 -9.405 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.830 34.050 -8.526 1.00 22.43 H new ATOM 0 HE2 HIS A 18 14.225 32.771 -10.228 1.00 54.14 H new ATOM 276 N CYS A 19 11.741 28.213 -9.415 1.00 2.52 N ATOM 277 CA CYS A 19 11.913 27.760 -10.790 1.00 24.10 C ATOM 278 C CYS A 19 11.828 28.933 -11.763 1.00 23.20 C ATOM 279 O CYS A 19 10.988 29.819 -11.612 1.00 71.55 O ATOM 280 CB CYS A 19 10.852 26.715 -11.140 1.00 20.25 C ATOM 281 SG CYS A 19 9.149 27.360 -11.157 1.00 31.33 S ATOM 0 H CYS A 19 10.785 28.473 -9.173 1.00 2.52 H new ATOM 0 HA CYS A 19 12.901 27.309 -10.878 1.00 24.10 H new ATOM 0 HB2 CYS A 19 11.080 26.296 -12.120 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.912 25.897 -10.422 1.00 20.25 H new ATOM 286 N PHE A 20 12.705 28.929 -12.762 1.00 1.22 N ATOM 287 CA PHE A 20 12.731 29.991 -13.760 1.00 62.03 C ATOM 288 C PHE A 20 11.499 29.925 -14.658 1.00 32.04 C ATOM 289 O PHE A 20 10.892 30.948 -14.974 1.00 51.42 O ATOM 290 CB PHE A 20 14.000 29.892 -14.609 1.00 3.44 C ATOM 291 CG PHE A 20 15.244 30.307 -13.879 1.00 32.03 C ATOM 292 CD1 PHE A 20 15.323 31.547 -13.266 1.00 33.41 C ATOM 293 CD2 PHE A 20 16.336 29.455 -13.803 1.00 62.53 C ATOM 294 CE1 PHE A 20 16.467 31.931 -12.594 1.00 64.35 C ATOM 295 CE2 PHE A 20 17.482 29.835 -13.131 1.00 62.42 C ATOM 296 CZ PHE A 20 17.548 31.074 -12.525 1.00 23.52 C ATOM 0 H PHE A 20 13.407 28.202 -12.901 1.00 1.22 H new ATOM 0 HA PHE A 20 12.726 30.947 -13.236 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.117 28.865 -14.955 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.884 30.515 -15.496 1.00 3.44 H new ATOM 0 HD1 PHE A 20 14.480 32.221 -13.314 1.00 33.41 H new ATOM 0 HD2 PHE A 20 16.290 28.484 -14.274 1.00 62.53 H new ATOM 0 HE1 PHE A 20 16.516 32.901 -12.122 1.00 64.35 H new ATOM 0 HE2 PHE A 20 18.326 29.163 -13.080 1.00 62.42 H new ATOM 0 HZ PHE A 20 18.443 31.372 -11.998 1.00 23.52 H new ATOM 306 N ARG A 21 11.135 28.713 -15.066 1.00 72.23 N ATOM 307 CA ARG A 21 9.977 28.511 -15.927 1.00 64.43 C ATOM 308 C ARG A 21 9.382 27.121 -15.724 1.00 41.34 C ATOM 309 O ARG A 21 9.968 26.278 -15.043 1.00 12.13 O ATOM 310 CB ARG A 21 10.367 28.701 -17.394 1.00 13.25 C ATOM 311 CG ARG A 21 11.345 27.655 -17.904 1.00 71.02 C ATOM 312 CD ARG A 21 12.237 28.214 -19.001 1.00 12.14 C ATOM 313 NE ARG A 21 12.119 27.453 -20.243 1.00 75.33 N ATOM 314 CZ ARG A 21 11.102 27.579 -21.089 1.00 53.01 C ATOM 315 NH1 ARG A 21 10.120 28.431 -20.828 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 11.067 26.853 -22.198 1.00 72.12 N ATOM 0 H ARG A 21 11.627 27.856 -14.813 1.00 72.23 H new ATOM 0 HA ARG A 21 9.224 29.252 -15.659 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.466 28.674 -18.007 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.808 29.690 -17.519 1.00 13.25 H new ATOM 0 HG2 ARG A 21 11.961 27.299 -17.079 1.00 71.02 H new ATOM 0 HG3 ARG A 21 10.794 26.795 -18.285 1.00 71.02 H new ATOM 0 HD2 ARG A 21 11.973 29.255 -19.187 1.00 12.14 H new ATOM 0 HD3 ARG A 21 13.274 28.203 -18.666 1.00 12.14 H new ATOM 0 HE ARG A 21 12.858 26.789 -20.473 1.00 75.33 H new ATOM 0 HH11 ARG A 21 10.144 28.992 -19.976 1.00 53.34 H new ATOM 0 HH12 ARG A 21 9.341 28.526 -21.479 1.00 53.34 H new ATOM 0 HH21 ARG A 21 11.821 26.197 -22.402 1.00 72.12 H new ATOM 0 HH22 ARG A 21 10.286 26.950 -22.847 1.00 72.12 H new ATOM 330 N ASP A 22 8.217 26.889 -16.317 1.00 32.34 N ATOM 331 CA ASP A 22 7.543 25.601 -16.202 1.00 53.30 C ATOM 332 C ASP A 22 8.461 24.466 -16.642 1.00 14.34 C ATOM 333 O ASP A 22 8.438 23.377 -16.069 1.00 45.40 O ATOM 334 CB ASP A 22 6.265 25.593 -17.041 1.00 24.22 C ATOM 335 CG ASP A 22 6.535 25.322 -18.507 1.00 74.52 C ATOM 336 OD1 ASP A 22 6.394 24.156 -18.931 1.00 72.24 O ATOM 337 OD2 ASP A 22 6.890 26.277 -19.232 1.00 53.43 O1- ATOM 0 H ASP A 22 7.719 27.576 -16.883 1.00 32.34 H new ATOM 0 HA ASP A 22 7.282 25.448 -15.155 1.00 53.30 H new ATOM 0 HB2 ASP A 22 5.585 24.834 -16.654 1.00 24.22 H new ATOM 0 HB3 ASP A 22 5.761 26.554 -16.939 1.00 24.22 H new ATOM 342 N SER A 23 9.269 24.728 -17.665 1.00 23.20 N ATOM 343 CA SER A 23 10.192 23.726 -18.186 1.00 72.40 C ATOM 344 C SER A 23 11.152 23.254 -17.098 1.00 44.53 C ATOM 345 O SER A 23 11.598 22.106 -17.103 1.00 32.24 O ATOM 346 CB SER A 23 10.982 24.294 -19.367 1.00 11.41 C ATOM 347 OG SER A 23 10.112 24.761 -20.384 1.00 23.33 O ATOM 0 H SER A 23 9.303 25.625 -18.149 1.00 23.20 H new ATOM 0 HA SER A 23 9.607 22.872 -18.527 1.00 72.40 H new ATOM 0 HB2 SER A 23 11.618 25.110 -19.025 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.640 23.525 -19.772 1.00 11.41 H new ATOM 0 HG SER A 23 10.478 24.525 -21.262 1.00 23.33 H new ATOM 353 N TYR A 24 11.466 24.147 -16.167 1.00 12.22 N ATOM 354 CA TYR A 24 12.375 23.825 -15.073 1.00 20.13 C ATOM 355 C TYR A 24 11.717 22.870 -14.081 1.00 30.23 C ATOM 356 O TYR A 24 12.212 21.770 -13.837 1.00 61.42 O ATOM 357 CB TYR A 24 12.815 25.101 -14.354 1.00 13.24 C ATOM 358 CG TYR A 24 14.126 24.957 -13.615 1.00 23.53 C ATOM 359 CD1 TYR A 24 14.153 24.622 -12.267 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.339 25.157 -14.265 1.00 64.34 C ATOM 361 CE1 TYR A 24 15.349 24.491 -11.588 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.539 25.026 -13.593 1.00 2.14 C ATOM 363 CZ TYR A 24 16.539 24.693 -12.255 1.00 35.33 C ATOM 364 OH TYR A 24 17.732 24.562 -11.582 1.00 25.32 O ATOM 0 H TYR A 24 11.104 25.101 -16.148 1.00 12.22 H new ATOM 0 HA TYR A 24 13.251 23.334 -15.496 1.00 20.13 H new ATOM 0 HB2 TYR A 24 12.905 25.906 -15.083 1.00 13.24 H new ATOM 0 HB3 TYR A 24 12.039 25.396 -13.647 1.00 13.24 H new ATOM 0 HD1 TYR A 24 13.223 24.461 -11.741 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.343 25.419 -15.313 1.00 64.34 H new ATOM 0 HE1 TYR A 24 15.352 24.232 -10.540 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.472 25.184 -14.113 1.00 2.14 H new ATOM 0 HH TYR A 24 18.475 24.736 -12.197 1.00 25.32 H new ATOM 374 N CYS A 25 10.594 23.300 -13.513 1.00 2.20 N ATOM 375 CA CYS A 25 9.865 22.486 -12.548 1.00 1.24 C ATOM 376 C CYS A 25 9.398 21.179 -13.181 1.00 44.44 C ATOM 377 O CYS A 25 9.347 20.142 -12.521 1.00 64.14 O ATOM 378 CB CYS A 25 8.663 23.260 -12.002 1.00 55.10 C ATOM 379 SG CYS A 25 7.564 22.272 -10.938 1.00 3.34 S ATOM 0 H CYS A 25 10.170 24.208 -13.705 1.00 2.20 H new ATOM 0 HA CYS A 25 10.540 22.249 -11.726 1.00 1.24 H new ATOM 0 HB2 CYS A 25 9.024 24.118 -11.436 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.085 23.651 -12.840 1.00 55.10 H new ATOM 384 N ASN A 26 9.059 21.238 -14.464 1.00 22.11 N ATOM 385 CA ASN A 26 8.596 20.059 -15.187 1.00 51.12 C ATOM 386 C ASN A 26 9.602 18.919 -15.069 1.00 34.54 C ATOM 387 O ASN A 26 9.257 17.813 -14.651 1.00 70.34 O ATOM 388 CB ASN A 26 8.362 20.397 -16.661 1.00 71.33 C ATOM 389 CG ASN A 26 8.305 19.161 -17.536 1.00 10.33 C ATOM 390 OD1 ASN A 26 8.919 19.113 -18.603 1.00 1.52 O ATOM 391 ND2 ASN A 26 7.565 18.153 -17.089 1.00 31.15 N ATOM 0 H ASN A 26 9.096 22.089 -15.025 1.00 22.11 H new ATOM 0 HA ASN A 26 7.655 19.737 -14.741 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.429 20.952 -16.760 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.160 21.051 -17.012 1.00 71.33 H new ATOM 0 HD21 ASN A 26 7.488 17.295 -17.635 1.00 31.15 H new ATOM 0 HD22 ASN A 26 7.073 18.237 -16.199 1.00 31.15 H new ATOM 398 N ASP A 27 10.848 19.195 -15.440 1.00 73.45 N ATOM 399 CA ASP A 27 11.905 18.194 -15.375 1.00 23.42 C ATOM 400 C ASP A 27 12.389 18.007 -13.940 1.00 71.33 C ATOM 401 O ASP A 27 12.644 16.885 -13.501 1.00 41.22 O ATOM 402 CB ASP A 27 13.076 18.598 -16.272 1.00 52.13 C ATOM 403 CG ASP A 27 13.255 17.659 -17.448 1.00 4.11 C ATOM 404 OD1 ASP A 27 12.948 18.069 -18.588 1.00 74.13 O ATOM 405 OD2 ASP A 27 13.703 16.513 -17.231 1.00 31.31 O1- ATOM 0 H ASP A 27 11.150 20.105 -15.789 1.00 73.45 H new ATOM 0 HA ASP A 27 11.497 17.247 -15.728 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.915 19.611 -16.641 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.992 18.616 -15.682 1.00 52.13 H new ATOM 410 N LEU A 28 12.514 19.112 -13.215 1.00 23.52 N ATOM 411 CA LEU A 28 12.970 19.072 -11.829 1.00 55.10 C ATOM 412 C LEU A 28 12.154 18.069 -11.019 1.00 23.14 C ATOM 413 O LEU A 28 12.677 17.411 -10.119 1.00 42.44 O ATOM 414 CB LEU A 28 12.866 20.461 -11.196 1.00 32.10 C ATOM 415 CG LEU A 28 12.791 20.499 -9.670 1.00 52.54 C ATOM 416 CD1 LEU A 28 14.023 19.850 -9.058 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.641 21.932 -9.179 1.00 72.21 C ATOM 0 H LEU A 28 12.306 20.048 -13.563 1.00 23.52 H new ATOM 0 HA LEU A 28 14.013 18.755 -11.823 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.728 21.048 -11.512 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.980 20.955 -11.596 1.00 32.10 H new ATOM 0 HG LEU A 28 11.914 19.934 -9.354 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.952 19.887 -7.971 1.00 54.24 H new ATOM 0 HD12 LEU A 28 14.086 18.811 -9.383 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.915 20.386 -9.381 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.589 21.940 -8.090 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.498 22.520 -9.506 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.728 22.363 -9.589 1.00 72.21 H new ATOM 429 N CYS A 29 10.871 17.956 -11.344 1.00 51.22 N ATOM 430 CA CYS A 29 9.983 17.033 -10.648 1.00 63.43 C ATOM 431 C CYS A 29 10.300 15.588 -11.023 1.00 20.21 C ATOM 432 O CYS A 29 10.195 14.685 -10.193 1.00 33.23 O ATOM 433 CB CYS A 29 8.523 17.349 -10.979 1.00 20.01 C ATOM 434 SG CYS A 29 7.852 18.787 -10.083 1.00 33.41 S ATOM 0 H CYS A 29 10.422 18.493 -12.086 1.00 51.22 H new ATOM 0 HA CYS A 29 10.140 17.155 -9.576 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.435 17.529 -12.050 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.913 16.475 -10.751 1.00 20.01 H new ATOM 439 N ILE A 30 10.686 15.379 -12.276 1.00 12.34 N ATOM 440 CA ILE A 30 11.019 14.045 -12.759 1.00 45.22 C ATOM 441 C ILE A 30 12.117 13.411 -11.913 1.00 64.52 C ATOM 442 O ILE A 30 11.957 12.306 -11.394 1.00 13.44 O ATOM 443 CB ILE A 30 11.474 14.077 -14.230 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.416 14.758 -15.100 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.751 12.666 -14.730 1.00 54.53 C ATOM 446 CD1 ILE A 30 9.055 14.103 -15.020 1.00 15.13 C ATOM 0 H ILE A 30 10.776 16.116 -12.975 1.00 12.34 H new ATOM 0 HA ILE A 30 10.112 13.446 -12.680 1.00 45.22 H new ATOM 0 HB ILE A 30 12.397 14.653 -14.296 1.00 64.42 H new ATOM 0 HG12 ILE A 30 10.326 15.802 -14.799 1.00 10.24 H new ATOM 0 HG13 ILE A 30 10.752 14.753 -16.137 1.00 10.24 H new ATOM 0 HG21 ILE A 30 12.072 12.705 -15.771 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.537 12.213 -14.125 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.843 12.068 -14.652 1.00 54.53 H new ATOM 0 HD11 ILE A 30 8.355 14.638 -15.662 1.00 15.13 H new ATOM 0 HD12 ILE A 30 9.130 13.067 -15.350 1.00 15.13 H new ATOM 0 HD13 ILE A 30 8.698 14.131 -13.991 1.00 15.13 H new ATOM 458 N LYS A 31 13.233 14.119 -11.775 1.00 23.12 N ATOM 459 CA LYS A 31 14.359 13.629 -10.988 1.00 75.12 C ATOM 460 C LYS A 31 13.905 13.201 -9.596 1.00 3.30 C ATOM 461 O LYS A 31 14.325 12.160 -9.088 1.00 63.15 O ATOM 462 CB LYS A 31 15.437 14.710 -10.874 1.00 61.44 C ATOM 463 CG LYS A 31 16.754 14.198 -10.317 1.00 15.25 C ATOM 464 CD LYS A 31 17.940 14.770 -11.076 1.00 20.24 C ATOM 465 CE LYS A 31 19.246 14.523 -10.337 1.00 64.52 C ATOM 466 NZ LYS A 31 20.284 15.529 -10.692 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.382 15.035 -12.198 1.00 23.12 H new ATOM 0 HA LYS A 31 14.776 12.761 -11.498 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.612 15.142 -11.859 1.00 61.44 H new ATOM 0 HB3 LYS A 31 15.069 15.513 -10.235 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.833 14.464 -9.263 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.775 13.110 -10.373 1.00 15.25 H new ATOM 0 HD2 LYS A 31 17.991 14.319 -12.067 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.799 15.841 -11.220 1.00 20.24 H new ATOM 0 HE2 LYS A 31 19.066 14.551 -9.262 1.00 64.52 H new ATOM 0 HE3 LYS A 31 19.613 13.524 -10.573 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 21.159 15.325 -10.167 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 20.475 15.485 -11.713 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 19.945 16.480 -10.444 1.00 24.12 H new ATOM 480 N HIS A 32 13.043 14.008 -8.985 1.00 44.41 N ATOM 481 CA HIS A 32 12.530 13.711 -7.653 1.00 31.42 C ATOM 482 C HIS A 32 11.702 12.430 -7.663 1.00 3.24 C ATOM 483 O HIS A 32 11.637 11.712 -6.666 1.00 61.32 O ATOM 484 CB HIS A 32 11.683 14.875 -7.138 1.00 45.40 C ATOM 485 CG HIS A 32 12.494 16.013 -6.599 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.390 16.462 -5.299 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.429 16.793 -7.191 1.00 34.41 C ATOM 488 CE1 HIS A 32 13.224 17.470 -5.116 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.867 17.691 -6.248 1.00 13.13 N ATOM 0 H HIS A 32 12.685 14.872 -9.391 1.00 44.41 H new ATOM 0 HA HIS A 32 13.381 13.568 -6.987 1.00 31.42 H new ATOM 0 HB2 HIS A 32 11.052 15.241 -7.948 1.00 45.40 H new ATOM 0 HB3 HIS A 32 11.018 14.511 -6.355 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.768 16.722 -8.214 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.357 18.020 -4.196 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.574 18.411 -6.398 1.00 13.13 H new ATOM 497 N GLY A 33 11.068 12.149 -8.798 1.00 33.31 N ATOM 498 CA GLY A 33 10.252 10.955 -8.915 1.00 61.22 C ATOM 499 C GLY A 33 8.788 11.274 -9.143 1.00 53.41 C ATOM 500 O GLY A 33 7.909 10.530 -8.709 1.00 65.43 O ATOM 0 H GLY A 33 11.105 12.727 -9.638 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.621 10.346 -9.740 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.354 10.359 -8.008 1.00 61.22 H new ATOM 504 N ALA A 34 8.524 12.384 -9.824 1.00 30.25 N ATOM 505 CA ALA A 34 7.157 12.800 -10.109 1.00 10.41 C ATOM 506 C ALA A 34 6.842 12.670 -11.595 1.00 5.44 C ATOM 507 O ALA A 34 7.746 12.598 -12.426 1.00 62.42 O ATOM 508 CB ALA A 34 6.932 14.231 -9.642 1.00 71.43 C ATOM 0 H ALA A 34 9.240 13.012 -10.189 1.00 30.25 H new ATOM 0 HA ALA A 34 6.482 12.141 -9.563 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.907 14.528 -9.861 1.00 71.43 H new ATOM 0 HB2 ALA A 34 7.106 14.295 -8.568 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.622 14.896 -10.162 1.00 71.43 H new ATOM 514 N GLU A 35 5.553 12.639 -11.922 1.00 44.45 N ATOM 515 CA GLU A 35 5.120 12.517 -13.309 1.00 40.10 C ATOM 516 C GLU A 35 5.528 13.745 -14.116 1.00 65.31 C ATOM 517 O GLU A 35 6.078 13.626 -15.211 1.00 72.03 O ATOM 518 CB GLU A 35 3.603 12.328 -13.377 1.00 4.44 C ATOM 519 CG GLU A 35 3.183 10.954 -13.873 1.00 71.32 C ATOM 520 CD GLU A 35 3.104 10.878 -15.385 1.00 53.52 C ATOM 521 OE1 GLU A 35 2.770 9.795 -15.909 1.00 70.20 O ATOM 522 OE2 GLU A 35 3.376 11.904 -16.046 1.00 34.44 O1- ATOM 0 H GLU A 35 4.792 12.697 -11.246 1.00 44.45 H new ATOM 0 HA GLU A 35 5.608 11.643 -13.740 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.180 12.492 -12.386 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.180 13.087 -14.034 1.00 4.44 H new ATOM 0 HG2 GLU A 35 3.892 10.209 -13.512 1.00 71.32 H new ATOM 0 HG3 GLU A 35 2.211 10.700 -13.449 1.00 71.32 H new ATOM 529 N SER A 36 5.253 14.925 -13.569 1.00 34.42 N ATOM 530 CA SER A 36 5.588 16.176 -14.240 1.00 13.32 C ATOM 531 C SER A 36 5.632 17.330 -13.244 1.00 32.22 C ATOM 532 O SER A 36 5.540 17.127 -12.035 1.00 5.00 O ATOM 533 CB SER A 36 4.569 16.475 -15.341 1.00 42.31 C ATOM 534 OG SER A 36 5.043 17.489 -16.212 1.00 73.25 O ATOM 0 H SER A 36 4.799 15.041 -12.663 1.00 34.42 H new ATOM 0 HA SER A 36 6.576 16.068 -14.688 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.367 15.568 -15.910 1.00 42.31 H new ATOM 0 HB3 SER A 36 3.626 16.787 -14.893 1.00 42.31 H new ATOM 0 HG SER A 36 4.498 18.296 -16.102 1.00 73.25 H new ATOM 540 N GLY A 37 5.775 18.546 -13.764 1.00 23.42 N ATOM 541 CA GLY A 37 5.831 19.717 -12.909 1.00 64.32 C ATOM 542 C GLY A 37 5.525 20.998 -13.658 1.00 62.21 C ATOM 543 O GLY A 37 5.817 21.113 -14.848 1.00 53.32 O ATOM 0 H GLY A 37 5.853 18.740 -14.762 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.120 19.600 -12.091 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.822 19.789 -12.462 1.00 64.32 H new ATOM 547 N GLU A 38 4.934 21.964 -12.961 1.00 4.13 N ATOM 548 CA GLU A 38 4.587 23.242 -13.572 1.00 53.53 C ATOM 549 C GLU A 38 4.650 24.370 -12.545 1.00 45.35 C ATOM 550 O GLU A 38 4.448 24.149 -11.350 1.00 50.04 O ATOM 551 CB GLU A 38 3.188 23.176 -14.186 1.00 5.33 C ATOM 552 CG GLU A 38 2.076 23.052 -13.158 1.00 62.52 C ATOM 553 CD GLU A 38 0.709 22.885 -13.793 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.564 23.230 -14.985 1.00 32.51 O ATOM 555 OE2 GLU A 38 -0.215 22.411 -13.100 1.00 42.11 O1- ATOM 0 H GLU A 38 4.686 21.886 -11.975 1.00 4.13 H new ATOM 0 HA GLU A 38 5.312 23.448 -14.359 1.00 53.53 H new ATOM 0 HB2 GLU A 38 3.020 24.072 -14.784 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.139 22.326 -14.866 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.278 22.199 -12.511 1.00 62.52 H new ATOM 0 HG3 GLU A 38 2.072 23.939 -12.524 1.00 62.52 H new ATOM 562 N CYS A 39 4.932 25.578 -13.019 1.00 32.53 N ATOM 563 CA CYS A 39 5.024 26.741 -12.144 1.00 61.25 C ATOM 564 C CYS A 39 3.661 27.409 -11.984 1.00 34.24 C ATOM 565 O CYS A 39 2.918 27.573 -12.952 1.00 51.12 O ATOM 566 CB CYS A 39 6.033 27.746 -12.702 1.00 4.32 C ATOM 567 SG CYS A 39 7.767 27.203 -12.578 1.00 13.33 S ATOM 0 H CYS A 39 5.101 25.778 -14.005 1.00 32.53 H new ATOM 0 HA CYS A 39 5.362 26.402 -11.164 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.797 27.938 -13.749 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.920 28.691 -12.171 1.00 4.32 H new ATOM 695 N ALA A 48 6.485 29.410 -7.619 1.00 25.22 N ATOM 696 CA ALA A 48 6.762 28.141 -6.956 1.00 20.31 C ATOM 697 C ALA A 48 6.659 26.978 -7.935 1.00 62.03 C ATOM 698 O ALA A 48 6.082 27.110 -9.016 1.00 5.43 O ATOM 699 CB ALA A 48 5.811 27.938 -5.787 1.00 11.11 C ATOM 0 HA ALA A 48 7.783 28.172 -6.576 1.00 20.31 H new ATOM 0 HB1 ALA A 48 6.029 26.987 -5.301 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.938 28.749 -5.070 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.783 27.932 -6.151 1.00 11.11 H new ATOM 705 N CYS A 49 7.221 25.836 -7.552 1.00 64.13 N ATOM 706 CA CYS A 49 7.193 24.647 -8.396 1.00 15.45 C ATOM 707 C CYS A 49 6.136 23.660 -7.908 1.00 75.41 C ATOM 708 O CYS A 49 6.164 23.223 -6.758 1.00 63.42 O ATOM 709 CB CYS A 49 8.566 23.975 -8.411 1.00 71.42 C ATOM 710 SG CYS A 49 8.594 22.358 -9.249 1.00 55.34 S ATOM 0 H CYS A 49 7.702 25.709 -6.661 1.00 64.13 H new ATOM 0 HA CYS A 49 6.937 24.956 -9.409 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.278 24.639 -8.902 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.906 23.846 -7.384 1.00 71.42 H new ATOM 715 N TRP A 50 5.208 23.312 -8.791 1.00 1.42 N ATOM 716 CA TRP A 50 4.142 22.375 -8.452 1.00 74.15 C ATOM 717 C TRP A 50 4.410 21.003 -9.061 1.00 11.11 C ATOM 718 O TRP A 50 4.541 20.867 -10.278 1.00 1.23 O ATOM 719 CB TRP A 50 2.793 22.908 -8.937 1.00 4.25 C ATOM 720 CG TRP A 50 1.682 21.910 -8.816 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.309 20.981 -9.746 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.799 21.742 -7.701 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.248 20.246 -9.276 1.00 15.21 N ATOM 724 CE2 TRP A 50 -0.084 20.693 -8.024 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.669 22.374 -6.462 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.082 20.265 -7.152 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.322 21.949 -5.597 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.186 20.902 -5.945 1.00 20.44 C ATOM 0 H TRP A 50 5.171 23.664 -9.748 1.00 1.42 H new ATOM 0 HA TRP A 50 4.114 22.271 -7.367 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.535 23.799 -8.364 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.885 23.214 -9.979 1.00 4.25 H new ATOM 0 HD1 TRP A 50 1.779 20.845 -10.709 1.00 34.40 H new ATOM 0 HE1 TRP A 50 -0.217 19.490 -9.778 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.331 23.181 -6.185 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.750 19.459 -7.419 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.432 22.432 -4.637 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -1.949 20.591 -5.247 1.00 20.44 H new ATOM 739 N CYS A 51 4.489 19.987 -8.208 1.00 52.11 N ATOM 740 CA CYS A 51 4.741 18.624 -8.662 1.00 24.11 C ATOM 741 C CYS A 51 3.463 17.791 -8.614 1.00 3.13 C ATOM 742 O CYS A 51 2.581 18.033 -7.790 1.00 42.43 O ATOM 743 CB CYS A 51 5.822 17.970 -7.800 1.00 64.12 C ATOM 744 SG CYS A 51 7.503 18.598 -8.113 1.00 12.42 S ATOM 0 H CYS A 51 4.382 20.082 -7.198 1.00 52.11 H new ATOM 0 HA CYS A 51 5.087 18.668 -9.695 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.577 18.126 -6.749 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.809 16.894 -7.974 1.00 64.12 H new ATOM 749 N VAL A 52 3.372 16.808 -9.504 1.00 54.44 N ATOM 750 CA VAL A 52 2.204 15.937 -9.565 1.00 1.41 C ATOM 751 C VAL A 52 2.500 14.578 -8.941 1.00 35.23 C ATOM 752 O VAL A 52 3.612 14.063 -9.046 1.00 32.43 O ATOM 753 CB VAL A 52 1.730 15.732 -11.016 1.00 54.13 C ATOM 754 CG1 VAL A 52 0.508 14.828 -11.056 1.00 63.20 C ATOM 755 CG2 VAL A 52 1.435 17.071 -11.674 1.00 52.22 C ATOM 0 H VAL A 52 4.093 16.595 -10.193 1.00 54.44 H new ATOM 0 HA VAL A 52 1.413 16.429 -9.000 1.00 1.41 H new ATOM 0 HB VAL A 52 2.529 15.246 -11.576 1.00 54.13 H new ATOM 0 HG11 VAL A 52 0.188 14.695 -12.089 1.00 63.20 H new ATOM 0 HG12 VAL A 52 0.759 13.858 -10.626 1.00 63.20 H new ATOM 0 HG13 VAL A 52 -0.299 15.282 -10.481 1.00 63.20 H new ATOM 0 HG21 VAL A 52 1.101 16.907 -12.699 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.653 17.586 -11.116 1.00 52.22 H new ATOM 0 HG23 VAL A 52 2.339 17.681 -11.680 1.00 52.22 H new ATOM 765 N LYS A 53 1.495 14.001 -8.290 1.00 51.52 N ATOM 766 CA LYS A 53 1.645 12.700 -7.649 1.00 13.22 C ATOM 767 C LYS A 53 3.018 12.568 -6.998 1.00 64.34 C ATOM 768 O LYS A 53 3.664 11.525 -7.094 1.00 33.52 O ATOM 769 CB LYS A 53 1.445 11.578 -8.672 1.00 33.14 C ATOM 770 CG LYS A 53 2.497 11.561 -9.768 1.00 4.22 C ATOM 771 CD LYS A 53 2.609 10.188 -10.410 1.00 55.13 C ATOM 772 CE LYS A 53 3.977 9.569 -10.166 1.00 4.23 C ATOM 773 NZ LYS A 53 4.385 8.668 -11.279 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.568 14.414 -8.193 1.00 51.52 H new ATOM 0 HA LYS A 53 0.885 12.617 -6.873 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.456 10.619 -8.154 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.460 11.683 -9.127 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.244 12.300 -10.528 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.462 11.849 -9.352 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.835 9.533 -10.009 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.432 10.271 -11.482 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.718 10.360 -10.049 1.00 4.23 H new ATOM 0 HE3 LYS A 53 3.960 9.007 -9.232 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.912 7.858 -10.895 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.538 8.325 -11.776 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 4.990 9.190 -11.945 1.00 64.11 H new ATOM 787 N LEU A 54 3.456 13.632 -6.334 1.00 73.42 N ATOM 788 CA LEU A 54 4.753 13.636 -5.664 1.00 32.35 C ATOM 789 C LEU A 54 4.764 12.656 -4.496 1.00 41.42 C ATOM 790 O LEU A 54 3.852 12.627 -3.669 1.00 13.33 O ATOM 791 CB LEU A 54 5.088 15.044 -5.168 1.00 4.33 C ATOM 792 CG LEU A 54 6.576 15.387 -5.082 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.239 15.233 -6.441 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.767 16.800 -4.551 1.00 71.44 C ATOM 0 H LEU A 54 2.933 14.503 -6.245 1.00 73.42 H new ATOM 0 HA LEU A 54 5.509 13.322 -6.384 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.607 15.765 -5.829 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.648 15.174 -4.180 1.00 4.33 H new ATOM 0 HG LEU A 54 7.050 14.692 -4.389 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.297 15.481 -6.360 1.00 41.40 H new ATOM 0 HD12 LEU A 54 7.133 14.203 -6.783 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.763 15.904 -7.156 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.832 17.027 -4.496 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.278 17.509 -5.219 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.328 16.877 -3.556 1.00 71.44 H new ATOM 806 N PRO A 55 5.822 11.835 -4.422 1.00 2.22 N ATOM 807 CA PRO A 55 5.979 10.840 -3.357 1.00 52.23 C ATOM 808 C PRO A 55 6.259 11.481 -2.003 1.00 61.32 C ATOM 809 O PRO A 55 6.953 12.495 -1.915 1.00 73.55 O ATOM 810 CB PRO A 55 7.184 10.014 -3.817 1.00 12.32 C ATOM 811 CG PRO A 55 7.960 10.934 -4.696 1.00 4.22 C ATOM 812 CD PRO A 55 6.945 11.814 -5.374 1.00 52.32 C ATOM 0 HA PRO A 55 5.073 10.252 -3.212 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.781 9.679 -2.969 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.869 9.121 -4.358 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.665 11.528 -4.114 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.543 10.375 -5.428 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.337 12.815 -5.555 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.645 11.410 -6.341 1.00 52.32 H new ATOM 820 N LYS A 56 5.717 10.883 -0.946 1.00 71.02 N ATOM 821 CA LYS A 56 5.910 11.395 0.406 1.00 11.21 C ATOM 822 C LYS A 56 7.394 11.523 0.732 1.00 14.11 C ATOM 823 O LYS A 56 7.798 12.403 1.492 1.00 22.21 O ATOM 824 CB LYS A 56 5.230 10.475 1.422 1.00 30.52 C ATOM 825 CG LYS A 56 3.793 10.858 1.724 1.00 75.11 C ATOM 826 CD LYS A 56 3.340 10.315 3.068 1.00 40.13 C ATOM 827 CE LYS A 56 2.977 8.841 2.982 1.00 75.31 C ATOM 828 NZ LYS A 56 1.549 8.643 2.605 1.00 44.22 N1+ ATOM 0 H LYS A 56 5.141 10.043 -1.000 1.00 71.02 H new ATOM 0 HA LYS A 56 5.458 12.385 0.462 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.253 9.452 1.046 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.803 10.486 2.349 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.696 11.944 1.718 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.141 10.476 0.938 1.00 75.11 H new ATOM 0 HD2 LYS A 56 4.133 10.453 3.803 1.00 40.13 H new ATOM 0 HD3 LYS A 56 2.478 10.883 3.419 1.00 40.13 H new ATOM 0 HE2 LYS A 56 3.618 8.351 2.249 1.00 75.31 H new ATOM 0 HE3 LYS A 56 3.169 8.363 3.943 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 1.341 7.625 2.557 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 0.937 9.088 3.318 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 1.372 9.077 1.677 1.00 44.22 H new ATOM 842 N SER A 57 8.202 10.641 0.152 1.00 2.13 N ATOM 843 CA SER A 57 9.642 10.655 0.384 1.00 33.33 C ATOM 844 C SER A 57 10.219 12.045 0.131 1.00 62.13 C ATOM 845 O SER A 57 11.141 12.479 0.821 1.00 23.33 O ATOM 846 CB SER A 57 10.334 9.631 -0.518 1.00 1.10 C ATOM 847 OG SER A 57 10.279 8.333 0.048 1.00 53.21 O ATOM 0 H SER A 57 7.884 9.908 -0.482 1.00 2.13 H new ATOM 0 HA SER A 57 9.821 10.391 1.426 1.00 33.33 H new ATOM 0 HB2 SER A 57 9.857 9.624 -1.498 1.00 1.10 H new ATOM 0 HB3 SER A 57 11.374 9.921 -0.671 1.00 1.10 H new ATOM 0 HG SER A 57 10.726 7.697 -0.548 1.00 53.21 H new ATOM 853 N GLU A 58 9.669 12.736 -0.862 1.00 1.11 N ATOM 854 CA GLU A 58 10.130 14.076 -1.205 1.00 12.11 C ATOM 855 C GLU A 58 9.559 15.112 -0.242 1.00 61.31 C ATOM 856 O GLU A 58 8.502 14.920 0.361 1.00 74.24 O ATOM 857 CB GLU A 58 9.731 14.423 -2.641 1.00 23.11 C ATOM 858 CG GLU A 58 10.406 13.553 -3.688 1.00 44.10 C ATOM 859 CD GLU A 58 11.899 13.798 -3.777 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.408 14.647 -3.016 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.559 13.140 -4.608 1.00 73.13 O1- ATOM 0 H GLU A 58 8.905 12.391 -1.442 1.00 1.11 H new ATOM 0 HA GLU A 58 11.217 14.091 -1.123 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.650 14.326 -2.742 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.977 15.467 -2.835 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.227 12.504 -3.453 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.952 13.743 -4.660 1.00 44.10 H new ATOM 868 N PRO A 59 10.272 16.237 -0.092 1.00 2.13 N ATOM 869 CA PRO A 59 9.856 17.327 0.796 1.00 51.42 C ATOM 870 C PRO A 59 8.625 18.061 0.277 1.00 2.41 C ATOM 871 O PRO A 59 8.291 17.971 -0.905 1.00 14.50 O ATOM 872 CB PRO A 59 11.069 18.260 0.808 1.00 51.43 C ATOM 873 CG PRO A 59 11.765 17.991 -0.482 1.00 64.20 C ATOM 874 CD PRO A 59 11.541 16.534 -0.779 1.00 62.41 C ATOM 0 HA PRO A 59 9.573 16.961 1.783 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.765 19.304 0.884 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.718 18.054 1.659 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.365 18.618 -1.279 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.829 18.214 -0.405 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.471 16.349 -1.851 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.356 15.917 -0.402 1.00 62.41 H new ATOM 882 N ILE A 60 7.955 18.787 1.165 1.00 53.33 N ATOM 883 CA ILE A 60 6.762 19.537 0.795 1.00 20.21 C ATOM 884 C ILE A 60 6.616 20.793 1.646 1.00 2.51 C ATOM 885 O ILE A 60 7.040 20.827 2.802 1.00 30.11 O ATOM 886 CB ILE A 60 5.490 18.681 0.941 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.437 18.041 2.330 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.442 17.614 -0.142 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.188 17.224 2.572 1.00 71.21 C ATOM 0 H ILE A 60 8.219 18.872 2.147 1.00 53.33 H new ATOM 0 HA ILE A 60 6.881 19.821 -0.251 1.00 20.21 H new ATOM 0 HB ILE A 60 4.620 19.327 0.825 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.310 17.402 2.460 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.500 18.825 3.085 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.537 17.017 -0.025 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.438 18.091 -1.122 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.316 16.968 -0.056 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.219 16.801 3.576 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.311 17.863 2.475 1.00 71.21 H new ATOM 0 HD13 ILE A 60 4.133 16.418 1.840 1.00 71.21 H new ATOM 901 N LYS A 61 6.013 21.827 1.068 1.00 32.50 N ATOM 902 CA LYS A 61 5.807 23.086 1.774 1.00 54.02 C ATOM 903 C LYS A 61 5.135 22.850 3.123 1.00 22.45 C ATOM 904 O LYS A 61 4.096 22.195 3.203 1.00 4.10 O ATOM 905 CB LYS A 61 4.957 24.036 0.927 1.00 71.21 C ATOM 906 CG LYS A 61 4.684 25.370 1.599 1.00 71.34 C ATOM 907 CD LYS A 61 5.961 26.174 1.782 1.00 5.13 C ATOM 908 CE LYS A 61 5.666 27.584 2.268 1.00 15.45 C ATOM 909 NZ LYS A 61 6.911 28.317 2.635 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.658 21.817 0.112 1.00 32.50 H new ATOM 0 HA LYS A 61 6.783 23.540 1.949 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.462 24.214 -0.022 1.00 71.21 H new ATOM 0 HB3 LYS A 61 4.007 23.553 0.697 1.00 71.21 H new ATOM 0 HG2 LYS A 61 3.976 25.942 1.000 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.217 25.201 2.569 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.610 25.670 2.498 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.502 26.219 0.837 1.00 5.13 H new ATOM 0 HE2 LYS A 61 5.137 28.133 1.489 1.00 15.45 H new ATOM 0 HE3 LYS A 61 5.003 27.539 3.132 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 6.667 29.274 2.961 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 7.403 27.807 3.396 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 7.533 28.383 1.804 1.00 73.54 H new