USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 314 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 36 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 34 SER OG : rot -151:sc= 1.21 USER MOD Set 2.2: A 37 THR OG1 : rot -150:sc= 1.04 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 21 LYS NZ :NH3+ 156:sc= -0.178 (180deg=-0.692) USER MOD Single : A 23 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0474) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.506 USER MOD Single : A 27 TYR OH : rot 109:sc= -0.725 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0269) USER MOD Single : A 42 GLN : amide:sc= -0.0022 X(o=-0.0022,f=-0.14) USER MOD Single : A 46 HIS : no HE2:sc= 0.262 K(o=0.26,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 11.644 0.784 -2.912 1.00 63.44 N ATOM 60 CA CYS A 5 13.072 0.708 -2.629 1.00 3.12 C ATOM 61 C CYS A 5 13.670 -0.582 -3.183 1.00 35.20 C ATOM 62 O CYS A 5 14.859 -0.644 -3.491 1.00 61.42 O ATOM 63 CB CYS A 5 13.319 0.791 -1.121 1.00 62.21 C ATOM 64 SG CYS A 5 13.102 2.459 -0.423 1.00 12.24 S ATOM 0 HA CYS A 5 13.559 1.552 -3.118 1.00 3.12 H new ATOM 0 HB2 CYS A 5 12.640 0.105 -0.614 1.00 62.21 H new ATOM 0 HB3 CYS A 5 14.332 0.450 -0.910 1.00 62.21 H new ATOM 69 N GLU A 6 12.834 -1.609 -3.307 1.00 23.15 N ATOM 70 CA GLU A 6 13.280 -2.898 -3.823 1.00 3.20 C ATOM 71 C GLU A 6 13.697 -2.783 -5.286 1.00 41.34 C ATOM 72 O GLU A 6 14.570 -3.513 -5.753 1.00 73.34 O ATOM 73 CB GLU A 6 12.171 -3.942 -3.678 1.00 3.13 C ATOM 74 CG GLU A 6 12.475 -5.254 -4.381 1.00 72.04 C ATOM 75 CD GLU A 6 13.686 -5.960 -3.803 1.00 12.22 C ATOM 76 OE1 GLU A 6 14.821 -5.568 -4.145 1.00 20.40 O ATOM 77 OE2 GLU A 6 13.497 -6.904 -3.007 1.00 44.02 O ATOM 0 H GLU A 6 11.846 -1.573 -3.057 1.00 23.15 H new ATOM 0 HA GLU A 6 14.145 -3.214 -3.240 1.00 3.20 H new ATOM 0 HB2 GLU A 6 12.004 -4.137 -2.619 1.00 3.13 H new ATOM 0 HB3 GLU A 6 11.243 -3.532 -4.077 1.00 3.13 H new ATOM 0 HG2 GLU A 6 11.608 -5.910 -4.308 1.00 72.04 H new ATOM 0 HG3 GLU A 6 12.642 -5.063 -5.441 1.00 72.04 H new ATOM 84 N ASN A 7 13.066 -1.860 -6.005 1.00 14.44 N ATOM 85 CA ASN A 7 13.369 -1.649 -7.415 1.00 43.13 C ATOM 86 C ASN A 7 14.416 -0.552 -7.589 1.00 33.25 C ATOM 87 O ASN A 7 15.170 -0.548 -8.561 1.00 40.33 O ATOM 88 CB ASN A 7 12.098 -1.282 -8.183 1.00 13.10 C ATOM 89 CG ASN A 7 11.012 -2.330 -8.037 1.00 75.12 C ATOM 90 OD1 ASN A 7 11.151 -3.455 -8.517 1.00 30.33 O ATOM 91 ND2 ASN A 7 9.922 -1.964 -7.373 1.00 34.04 N ATOM 0 H ASN A 7 12.341 -1.246 -5.633 1.00 14.44 H new ATOM 0 HA ASN A 7 13.772 -2.579 -7.816 1.00 43.13 H new ATOM 0 HB2 ASN A 7 11.724 -0.323 -7.825 1.00 13.10 H new ATOM 0 HB3 ASN A 7 12.338 -1.156 -9.239 1.00 13.10 H new ATOM 0 HD21 ASN A 7 9.157 -2.626 -7.244 1.00 34.04 H new ATOM 0 HD22 ASN A 7 9.850 -1.021 -6.992 1.00 34.04 H new ATOM 98 N SER A 8 14.455 0.376 -6.638 1.00 22.12 N ATOM 99 CA SER A 8 15.407 1.480 -6.686 1.00 73.14 C ATOM 100 C SER A 8 16.426 1.369 -5.556 1.00 73.14 C ATOM 101 O SER A 8 16.093 1.551 -4.384 1.00 61.34 O ATOM 102 CB SER A 8 14.672 2.819 -6.596 1.00 32.31 C ATOM 103 OG SER A 8 14.070 3.155 -7.834 1.00 35.51 O ATOM 0 H SER A 8 13.839 0.385 -5.825 1.00 22.12 H new ATOM 0 HA SER A 8 15.938 1.428 -7.636 1.00 73.14 H new ATOM 0 HB2 SER A 8 13.909 2.767 -5.819 1.00 32.31 H new ATOM 0 HB3 SER A 8 15.371 3.602 -6.304 1.00 32.31 H new ATOM 0 HG SER A 8 13.605 4.014 -7.749 1.00 35.51 H new ATOM 109 N LEU A 9 17.669 1.069 -5.917 1.00 13.12 N ATOM 110 CA LEU A 9 18.738 0.933 -4.934 1.00 45.33 C ATOM 111 C LEU A 9 19.053 2.276 -4.282 1.00 74.13 C ATOM 112 O LEU A 9 19.354 2.343 -3.091 1.00 23.04 O ATOM 113 CB LEU A 9 19.997 0.368 -5.596 1.00 35.11 C ATOM 114 CG LEU A 9 20.771 1.330 -6.497 1.00 42.20 C ATOM 115 CD1 LEU A 9 21.813 2.093 -5.693 1.00 73.10 C ATOM 116 CD2 LEU A 9 21.428 0.575 -7.644 1.00 13.43 C ATOM 0 H LEU A 9 17.961 0.915 -6.882 1.00 13.12 H new ATOM 0 HA LEU A 9 18.400 0.244 -4.160 1.00 45.33 H new ATOM 0 HB2 LEU A 9 20.668 0.016 -4.813 1.00 35.11 H new ATOM 0 HB3 LEU A 9 19.713 -0.503 -6.187 1.00 35.11 H new ATOM 0 HG LEU A 9 20.068 2.049 -6.917 1.00 42.20 H new ATOM 0 HD11 LEU A 9 22.354 2.773 -6.351 1.00 73.10 H new ATOM 0 HD12 LEU A 9 21.319 2.665 -4.907 1.00 73.10 H new ATOM 0 HD13 LEU A 9 22.513 1.389 -5.244 1.00 73.10 H new ATOM 0 HD21 LEU A 9 21.975 1.276 -8.275 1.00 13.43 H new ATOM 0 HD22 LEU A 9 22.119 -0.167 -7.243 1.00 13.43 H new ATOM 0 HD23 LEU A 9 20.662 0.075 -8.236 1.00 13.43 H new ATOM 128 N ARG A 10 18.978 3.343 -5.071 1.00 74.11 N ATOM 129 CA ARG A 10 19.253 4.684 -4.570 1.00 50.13 C ATOM 130 C ARG A 10 18.195 5.114 -3.558 1.00 50.54 C ATOM 131 O ARG A 10 18.472 5.900 -2.652 1.00 22.44 O ATOM 132 CB ARG A 10 19.304 5.683 -5.728 1.00 15.35 C ATOM 133 CG ARG A 10 20.691 5.855 -6.324 1.00 70.31 C ATOM 134 CD ARG A 10 20.707 6.934 -7.395 1.00 64.13 C ATOM 135 NE ARG A 10 22.038 7.115 -7.969 1.00 50.04 N ATOM 136 CZ ARG A 10 22.341 8.077 -8.834 1.00 13.33 C ATOM 137 NH1 ARG A 10 21.412 8.941 -9.221 1.00 63.12 N ATOM 138 NH2 ARG A 10 23.574 8.177 -9.312 1.00 4.32 N ATOM 0 H ARG A 10 18.729 3.305 -6.059 1.00 74.11 H new ATOM 0 HA ARG A 10 20.222 4.667 -4.071 1.00 50.13 H new ATOM 0 HB2 ARG A 10 18.620 5.354 -6.510 1.00 15.35 H new ATOM 0 HB3 ARG A 10 18.946 6.651 -5.377 1.00 15.35 H new ATOM 0 HG2 ARG A 10 21.398 6.113 -5.535 1.00 70.31 H new ATOM 0 HG3 ARG A 10 21.024 4.910 -6.753 1.00 70.31 H new ATOM 0 HD2 ARG A 10 20.004 6.671 -8.185 1.00 64.13 H new ATOM 0 HD3 ARG A 10 20.366 7.876 -6.966 1.00 64.13 H new ATOM 0 HE ARG A 10 22.775 6.467 -7.691 1.00 50.04 H new ATOM 0 HH11 ARG A 10 20.463 8.868 -8.854 1.00 63.12 H new ATOM 0 HH12 ARG A 10 21.647 9.679 -9.885 1.00 63.12 H new ATOM 0 HH21 ARG A 10 24.291 7.515 -9.016 1.00 4.32 H new ATOM 0 HH22 ARG A 10 23.805 8.916 -9.976 1.00 4.32 H new ATOM 152 N ARG A 11 16.982 4.595 -3.721 1.00 44.40 N ATOM 153 CA ARG A 11 15.883 4.927 -2.823 1.00 53.22 C ATOM 154 C ARG A 11 16.121 4.345 -1.433 1.00 71.32 C ATOM 155 O ARG A 11 15.751 4.947 -0.426 1.00 43.31 O ATOM 156 CB ARG A 11 14.560 4.404 -3.387 1.00 43.32 C ATOM 157 CG ARG A 11 13.335 5.078 -2.791 1.00 21.31 C ATOM 158 CD ARG A 11 13.199 6.514 -3.273 1.00 33.44 C ATOM 159 NE ARG A 11 11.831 7.008 -3.139 1.00 40.13 N ATOM 160 CZ ARG A 11 11.396 8.128 -3.706 1.00 10.11 C ATOM 161 NH1 ARG A 11 12.217 8.865 -4.441 1.00 0.41 N ATOM 162 NH2 ARG A 11 10.137 8.512 -3.538 1.00 40.22 N ATOM 0 H ARG A 11 16.736 3.943 -4.466 1.00 44.40 H new ATOM 0 HA ARG A 11 15.831 6.013 -2.739 1.00 53.22 H new ATOM 0 HB2 ARG A 11 14.553 4.547 -4.468 1.00 43.32 H new ATOM 0 HB3 ARG A 11 14.497 3.331 -3.207 1.00 43.32 H new ATOM 0 HG2 ARG A 11 12.441 4.516 -3.062 1.00 21.31 H new ATOM 0 HG3 ARG A 11 13.403 5.063 -1.703 1.00 21.31 H new ATOM 0 HD2 ARG A 11 13.873 7.153 -2.703 1.00 33.44 H new ATOM 0 HD3 ARG A 11 13.507 6.577 -4.317 1.00 33.44 H new ATOM 0 HE ARG A 11 11.174 6.464 -2.580 1.00 40.13 H new ATOM 0 HH11 ARG A 11 13.185 8.573 -4.572 1.00 0.41 H new ATOM 0 HH12 ARG A 11 11.880 9.724 -4.875 1.00 0.41 H new ATOM 0 HH21 ARG A 11 9.503 7.947 -2.973 1.00 40.22 H new ATOM 0 HH22 ARG A 11 9.804 9.372 -3.974 1.00 40.22 H new ATOM 176 N GLU A 12 16.740 3.169 -1.388 1.00 1.21 N ATOM 177 CA GLU A 12 17.026 2.505 -0.121 1.00 51.53 C ATOM 178 C GLU A 12 18.142 3.225 0.630 1.00 1.03 C ATOM 179 O GLU A 12 17.992 3.571 1.802 1.00 3.25 O ATOM 180 CB GLU A 12 17.417 1.046 -0.362 1.00 33.22 C ATOM 181 CG GLU A 12 17.951 0.347 0.877 1.00 63.22 C ATOM 182 CD GLU A 12 17.619 -1.132 0.901 1.00 30.52 C ATOM 183 OE1 GLU A 12 16.423 -1.469 1.024 1.00 35.11 O ATOM 184 OE2 GLU A 12 18.554 -1.953 0.798 1.00 64.13 O ATOM 0 H GLU A 12 17.053 2.657 -2.213 1.00 1.21 H new ATOM 0 HA GLU A 12 16.123 2.536 0.489 1.00 51.53 H new ATOM 0 HB2 GLU A 12 16.547 0.501 -0.730 1.00 33.22 H new ATOM 0 HB3 GLU A 12 18.173 1.006 -1.146 1.00 33.22 H new ATOM 0 HG2 GLU A 12 19.033 0.474 0.923 1.00 63.22 H new ATOM 0 HG3 GLU A 12 17.536 0.823 1.765 1.00 63.22 H new ATOM 191 N ILE A 13 19.260 3.446 -0.053 1.00 23.24 N ATOM 192 CA ILE A 13 20.401 4.124 0.550 1.00 43.13 C ATOM 193 C ILE A 13 20.015 5.513 1.048 1.00 21.52 C ATOM 194 O ILE A 13 20.528 5.984 2.062 1.00 4.03 O ATOM 195 CB ILE A 13 21.569 4.255 -0.446 1.00 75.15 C ATOM 196 CG1 ILE A 13 22.003 2.874 -0.941 1.00 73.32 C ATOM 197 CG2 ILE A 13 22.737 4.984 0.200 1.00 63.42 C ATOM 198 CD1 ILE A 13 22.910 2.923 -2.151 1.00 30.34 C ATOM 0 H ILE A 13 19.400 3.166 -1.024 1.00 23.24 H new ATOM 0 HA ILE A 13 20.721 3.513 1.394 1.00 43.13 H new ATOM 0 HB ILE A 13 21.232 4.838 -1.303 1.00 75.15 H new ATOM 0 HG12 ILE A 13 22.516 2.352 -0.133 1.00 73.32 H new ATOM 0 HG13 ILE A 13 21.116 2.289 -1.185 1.00 73.32 H new ATOM 0 HG21 ILE A 13 23.554 5.069 -0.516 1.00 63.42 H new ATOM 0 HG22 ILE A 13 22.419 5.980 0.507 1.00 63.42 H new ATOM 0 HG23 ILE A 13 23.076 4.426 1.073 1.00 63.42 H new ATOM 0 HD11 ILE A 13 23.178 1.909 -2.446 1.00 30.34 H new ATOM 0 HD12 ILE A 13 22.392 3.416 -2.974 1.00 30.34 H new ATOM 0 HD13 ILE A 13 23.814 3.480 -1.906 1.00 30.34 H new ATOM 210 N ALA A 14 19.106 6.162 0.329 1.00 75.33 N ATOM 211 CA ALA A 14 18.647 7.495 0.700 1.00 61.41 C ATOM 212 C ALA A 14 17.799 7.451 1.966 1.00 31.54 C ATOM 213 O ALA A 14 17.901 8.327 2.825 1.00 11.21 O ATOM 214 CB ALA A 14 17.861 8.119 -0.443 1.00 15.41 C ATOM 0 H ALA A 14 18.672 5.786 -0.514 1.00 75.33 H new ATOM 0 HA ALA A 14 19.523 8.111 0.903 1.00 61.41 H new ATOM 0 HB1 ALA A 14 17.524 9.114 -0.152 1.00 15.41 H new ATOM 0 HB2 ALA A 14 18.498 8.194 -1.324 1.00 15.41 H new ATOM 0 HB3 ALA A 14 16.996 7.496 -0.673 1.00 15.41 H new ATOM 220 N CYS A 15 16.961 6.425 2.076 1.00 21.04 N ATOM 221 CA CYS A 15 16.094 6.267 3.237 1.00 33.35 C ATOM 222 C CYS A 15 16.891 5.801 4.452 1.00 32.44 C ATOM 223 O CYS A 15 16.662 6.258 5.571 1.00 11.41 O ATOM 224 CB CYS A 15 14.976 5.267 2.933 1.00 42.12 C ATOM 225 SG CYS A 15 13.464 6.026 2.258 1.00 35.34 S ATOM 0 H CYS A 15 16.864 5.691 1.375 1.00 21.04 H new ATOM 0 HA CYS A 15 15.653 7.238 3.464 1.00 33.35 H new ATOM 0 HB2 CYS A 15 15.347 4.528 2.223 1.00 42.12 H new ATOM 0 HB3 CYS A 15 14.724 4.731 3.848 1.00 42.12 H new ATOM 230 N GLY A 16 17.829 4.886 4.223 1.00 14.40 N ATOM 231 CA GLY A 16 18.646 4.373 5.307 1.00 15.43 C ATOM 232 C GLY A 16 19.311 5.478 6.104 1.00 65.30 C ATOM 233 O GLY A 16 19.366 5.418 7.332 1.00 42.50 O ATOM 0 H GLY A 16 18.037 4.491 3.306 1.00 14.40 H new ATOM 0 HA2 GLY A 16 18.026 3.772 5.972 1.00 15.43 H new ATOM 0 HA3 GLY A 16 19.411 3.712 4.900 1.00 15.43 H new ATOM 237 N GLN A 17 19.820 6.486 5.404 1.00 40.43 N ATOM 238 CA GLN A 17 20.488 7.607 6.054 1.00 11.45 C ATOM 239 C GLN A 17 19.496 8.436 6.865 1.00 63.15 C ATOM 240 O GLN A 17 19.684 8.652 8.062 1.00 1.02 O ATOM 241 CB GLN A 17 21.178 8.491 5.014 1.00 65.30 C ATOM 242 CG GLN A 17 22.390 7.837 4.369 1.00 52.13 C ATOM 243 CD GLN A 17 23.298 8.839 3.684 1.00 42.20 C ATOM 244 OE1 GLN A 17 22.885 9.955 3.369 1.00 14.51 O ATOM 245 NE2 GLN A 17 24.544 8.445 3.450 1.00 45.44 N ATOM 0 H GLN A 17 19.783 6.550 4.387 1.00 40.43 H new ATOM 0 HA GLN A 17 21.239 7.204 6.734 1.00 11.45 H new ATOM 0 HB2 GLN A 17 20.460 8.752 4.237 1.00 65.30 H new ATOM 0 HB3 GLN A 17 21.487 9.422 5.488 1.00 65.30 H new ATOM 0 HG2 GLN A 17 22.956 7.300 5.130 1.00 52.13 H new ATOM 0 HG3 GLN A 17 22.055 7.099 3.641 1.00 52.13 H new ATOM 0 HE21 GLN A 17 24.844 7.511 3.728 1.00 45.44 H new ATOM 0 HE22 GLN A 17 25.201 9.077 2.992 1.00 45.44 H new ATOM 254 N CYS A 18 18.440 8.898 6.204 1.00 42.14 N ATOM 255 CA CYS A 18 17.419 9.704 6.861 1.00 34.12 C ATOM 256 C CYS A 18 16.821 8.959 8.051 1.00 33.02 C ATOM 257 O CYS A 18 16.423 9.570 9.043 1.00 55.31 O ATOM 258 CB CYS A 18 16.314 10.073 5.869 1.00 12.12 C ATOM 259 SG CYS A 18 16.583 11.658 5.012 1.00 21.13 S ATOM 0 H CYS A 18 18.269 8.728 5.213 1.00 42.14 H new ATOM 0 HA CYS A 18 17.891 10.617 7.225 1.00 34.12 H new ATOM 0 HB2 CYS A 18 16.228 9.280 5.126 1.00 12.12 H new ATOM 0 HB3 CYS A 18 15.363 10.116 6.400 1.00 12.12 H new ATOM 264 N ARG A 19 16.762 7.636 7.945 1.00 74.43 N ATOM 265 CA ARG A 19 16.212 6.807 9.011 1.00 52.11 C ATOM 266 C ARG A 19 16.938 7.063 10.328 1.00 4.30 C ATOM 267 O ARG A 19 16.328 7.057 11.397 1.00 74.11 O ATOM 268 CB ARG A 19 16.314 5.327 8.639 1.00 32.45 C ATOM 269 CG ARG A 19 15.916 4.387 9.766 1.00 2.23 C ATOM 270 CD ARG A 19 16.100 2.931 9.369 1.00 61.05 C ATOM 271 NE ARG A 19 16.627 2.126 10.467 1.00 24.00 N ATOM 272 CZ ARG A 19 17.859 2.255 10.948 1.00 50.43 C ATOM 273 NH1 ARG A 19 18.685 3.153 10.430 1.00 44.44 N ATOM 274 NH2 ARG A 19 18.266 1.486 11.949 1.00 31.03 N ATOM 0 H ARG A 19 17.088 7.115 7.131 1.00 74.43 H new ATOM 0 HA ARG A 19 15.162 7.071 9.138 1.00 52.11 H new ATOM 0 HB2 ARG A 19 15.679 5.134 7.775 1.00 32.45 H new ATOM 0 HB3 ARG A 19 17.338 5.106 8.338 1.00 32.45 H new ATOM 0 HG2 ARG A 19 16.516 4.603 10.650 1.00 2.23 H new ATOM 0 HG3 ARG A 19 14.875 4.562 10.037 1.00 2.23 H new ATOM 0 HD2 ARG A 19 15.144 2.520 9.045 1.00 61.05 H new ATOM 0 HD3 ARG A 19 16.778 2.870 8.518 1.00 61.05 H new ATOM 0 HE ARG A 19 16.016 1.426 10.888 1.00 24.00 H new ATOM 0 HH11 ARG A 19 18.375 3.747 9.661 1.00 44.44 H new ATOM 0 HH12 ARG A 19 19.630 3.250 10.801 1.00 44.44 H new ATOM 0 HH21 ARG A 19 17.633 0.794 12.351 1.00 31.03 H new ATOM 0 HH22 ARG A 19 19.212 1.586 12.317 1.00 31.03 H new ATOM 288 N ASP A 20 18.245 7.288 10.243 1.00 71.21 N ATOM 289 CA ASP A 20 19.055 7.547 11.427 1.00 20.35 C ATOM 290 C ASP A 20 18.920 9.000 11.871 1.00 32.03 C ATOM 291 O ASP A 20 18.853 9.292 13.065 1.00 2.35 O ATOM 292 CB ASP A 20 20.523 7.220 11.149 1.00 40.01 C ATOM 293 CG ASP A 20 21.303 6.934 12.417 1.00 42.10 C ATOM 294 OD1 ASP A 20 20.886 6.038 13.180 1.00 3.22 O ATOM 295 OD2 ASP A 20 22.330 7.607 12.647 1.00 63.24 O ATOM 0 H ASP A 20 18.766 7.296 9.366 1.00 71.21 H new ATOM 0 HA ASP A 20 18.694 6.905 12.231 1.00 20.35 H new ATOM 0 HB2 ASP A 20 20.581 6.355 10.488 1.00 40.01 H new ATOM 0 HB3 ASP A 20 20.985 8.055 10.623 1.00 40.01 H new ATOM 300 N LYS A 21 18.881 9.908 10.902 1.00 11.01 N ATOM 301 CA LYS A 21 18.754 11.331 11.191 1.00 14.43 C ATOM 302 C LYS A 21 17.404 11.638 11.832 1.00 74.13 C ATOM 303 O LYS A 21 17.336 12.095 12.973 1.00 71.31 O ATOM 304 CB LYS A 21 18.919 12.150 9.909 1.00 3.20 C ATOM 305 CG LYS A 21 20.250 11.925 9.212 1.00 53.35 C ATOM 306 CD LYS A 21 21.301 12.915 9.684 1.00 25.23 C ATOM 307 CE LYS A 21 22.145 12.336 10.810 1.00 42.22 C ATOM 308 NZ LYS A 21 22.915 11.141 10.368 1.00 61.34 N ATOM 0 H LYS A 21 18.936 9.683 9.909 1.00 11.01 H new ATOM 0 HA LYS A 21 19.541 11.605 11.894 1.00 14.43 H new ATOM 0 HB2 LYS A 21 18.111 11.900 9.221 1.00 3.20 H new ATOM 0 HB3 LYS A 21 18.818 13.209 10.148 1.00 3.20 H new ATOM 0 HG2 LYS A 21 20.594 10.909 9.403 1.00 53.35 H new ATOM 0 HG3 LYS A 21 20.118 12.020 8.134 1.00 53.35 H new ATOM 0 HD2 LYS A 21 21.945 13.189 8.849 1.00 25.23 H new ATOM 0 HD3 LYS A 21 20.815 13.829 10.025 1.00 25.23 H new ATOM 0 HE2 LYS A 21 22.834 13.097 11.176 1.00 42.22 H new ATOM 0 HE3 LYS A 21 21.499 12.063 11.645 1.00 42.22 H new ATOM 0 HZ1 LYS A 21 23.748 11.019 10.979 1.00 61.34 H new ATOM 0 HZ2 LYS A 21 22.312 10.296 10.432 1.00 61.34 H new ATOM 0 HZ3 LYS A 21 23.224 11.272 9.384 1.00 61.34 H new ATOM 322 N VAL A 22 16.330 11.382 11.090 1.00 2.33 N ATOM 323 CA VAL A 22 14.982 11.628 11.587 1.00 13.50 C ATOM 324 C VAL A 22 14.762 10.956 12.938 1.00 43.23 C ATOM 325 O VAL A 22 13.960 11.416 13.750 1.00 53.50 O ATOM 326 CB VAL A 22 13.917 11.123 10.595 1.00 23.23 C ATOM 327 CG1 VAL A 22 12.523 11.503 11.069 1.00 74.41 C ATOM 328 CG2 VAL A 22 14.184 11.672 9.202 1.00 1.00 C ATOM 0 H VAL A 22 16.368 11.005 10.143 1.00 2.33 H new ATOM 0 HA VAL A 22 14.879 12.707 11.701 1.00 13.50 H new ATOM 0 HB VAL A 22 13.975 10.036 10.549 1.00 23.23 H new ATOM 0 HG11 VAL A 22 11.784 11.138 10.356 1.00 74.41 H new ATOM 0 HG12 VAL A 22 12.336 11.056 12.046 1.00 74.41 H new ATOM 0 HG13 VAL A 22 12.448 12.588 11.146 1.00 74.41 H new ATOM 0 HG21 VAL A 22 13.422 11.305 8.514 1.00 1.00 H new ATOM 0 HG22 VAL A 22 14.155 12.761 9.228 1.00 1.00 H new ATOM 0 HG23 VAL A 22 15.167 11.344 8.864 1.00 1.00 H new ATOM 338 N LYS A 23 15.482 9.864 13.172 1.00 35.04 N ATOM 339 CA LYS A 23 15.368 9.127 14.426 1.00 42.44 C ATOM 340 C LYS A 23 13.935 8.657 14.653 1.00 50.33 C ATOM 341 O LYS A 23 13.355 8.889 15.714 1.00 20.33 O ATOM 342 CB LYS A 23 15.821 10.001 15.597 1.00 4.14 C ATOM 343 CG LYS A 23 17.331 10.081 15.749 1.00 74.42 C ATOM 344 CD LYS A 23 17.915 8.756 16.211 1.00 42.42 C ATOM 345 CE LYS A 23 19.434 8.808 16.269 1.00 22.30 C ATOM 346 NZ LYS A 23 19.918 9.749 17.317 1.00 34.52 N ATOM 0 H LYS A 23 16.151 9.470 12.510 1.00 35.04 H new ATOM 0 HA LYS A 23 16.013 8.251 14.363 1.00 42.44 H new ATOM 0 HB2 LYS A 23 15.424 11.007 15.463 1.00 4.14 H new ATOM 0 HB3 LYS A 23 15.392 9.609 16.519 1.00 4.14 H new ATOM 0 HG2 LYS A 23 17.779 10.365 14.797 1.00 74.42 H new ATOM 0 HG3 LYS A 23 17.585 10.862 16.466 1.00 74.42 H new ATOM 0 HD2 LYS A 23 17.520 8.507 17.196 1.00 42.42 H new ATOM 0 HD3 LYS A 23 17.602 7.963 15.532 1.00 42.42 H new ATOM 0 HE2 LYS A 23 19.824 7.810 16.469 1.00 22.30 H new ATOM 0 HE3 LYS A 23 19.824 9.114 15.298 1.00 22.30 H new ATOM 0 HZ1 LYS A 23 20.951 9.668 17.406 1.00 34.52 H new ATOM 0 HZ2 LYS A 23 19.669 10.723 17.051 1.00 34.52 H new ATOM 0 HZ3 LYS A 23 19.473 9.514 18.227 1.00 34.52 H new ATOM 360 N THR A 24 13.368 7.994 13.649 1.00 1.53 N ATOM 361 CA THR A 24 12.003 7.492 13.740 1.00 63.42 C ATOM 362 C THR A 24 11.912 6.056 13.236 1.00 73.13 C ATOM 363 O THR A 24 12.152 5.785 12.059 1.00 30.41 O ATOM 364 CB THR A 24 11.027 8.370 12.935 1.00 75.41 C ATOM 365 OG1 THR A 24 11.043 9.710 13.439 1.00 22.20 O ATOM 366 CG2 THR A 24 9.613 7.813 13.007 1.00 32.34 C ATOM 0 H THR A 24 13.833 7.793 12.764 1.00 1.53 H new ATOM 0 HA THR A 24 11.723 7.523 14.793 1.00 63.42 H new ATOM 0 HB THR A 24 11.348 8.370 11.893 1.00 75.41 H new ATOM 0 HG1 THR A 24 10.421 10.262 12.921 1.00 22.20 H new ATOM 0 HG21 THR A 24 8.941 8.450 12.431 1.00 32.34 H new ATOM 0 HG22 THR A 24 9.598 6.804 12.595 1.00 32.34 H new ATOM 0 HG23 THR A 24 9.285 7.786 14.046 1.00 32.34 H new ATOM 374 N ASP A 25 11.562 5.140 14.132 1.00 4.24 N ATOM 375 CA ASP A 25 11.437 3.731 13.778 1.00 42.34 C ATOM 376 C ASP A 25 10.335 3.527 12.743 1.00 42.44 C ATOM 377 O ASP A 25 9.188 3.915 12.958 1.00 34.33 O ATOM 378 CB ASP A 25 11.145 2.894 15.023 1.00 21.45 C ATOM 379 CG ASP A 25 12.326 2.836 15.972 1.00 0.35 C ATOM 380 OD1 ASP A 25 12.487 3.778 16.777 1.00 4.00 O ATOM 381 OD2 ASP A 25 13.088 1.849 15.911 1.00 4.34 O ATOM 0 H ASP A 25 11.360 5.348 15.110 1.00 4.24 H new ATOM 0 HA ASP A 25 12.383 3.405 13.345 1.00 42.34 H new ATOM 0 HB2 ASP A 25 10.284 3.312 15.544 1.00 21.45 H new ATOM 0 HB3 ASP A 25 10.875 1.882 14.722 1.00 21.45 H new ATOM 386 N GLY A 26 10.693 2.917 11.617 1.00 41.23 N ATOM 387 CA GLY A 26 9.724 2.674 10.564 1.00 33.35 C ATOM 388 C GLY A 26 9.810 3.697 9.449 1.00 34.41 C ATOM 389 O GLY A 26 9.272 3.486 8.361 1.00 25.24 O ATOM 0 H GLY A 26 11.637 2.587 11.415 1.00 41.23 H new ATOM 0 HA2 GLY A 26 9.883 1.678 10.152 1.00 33.35 H new ATOM 0 HA3 GLY A 26 8.720 2.687 10.988 1.00 33.35 H new ATOM 393 N TYR A 27 10.485 4.808 9.719 1.00 40.13 N ATOM 394 CA TYR A 27 10.636 5.870 8.731 1.00 73.44 C ATOM 395 C TYR A 27 11.185 5.318 7.418 1.00 2.44 C ATOM 396 O TYR A 27 10.677 5.628 6.340 1.00 25.03 O ATOM 397 CB TYR A 27 11.561 6.964 9.264 1.00 3.23 C ATOM 398 CG TYR A 27 11.592 8.205 8.401 1.00 1.20 C ATOM 399 CD1 TYR A 27 10.607 9.179 8.515 1.00 5.02 C ATOM 400 CD2 TYR A 27 12.605 8.404 7.471 1.00 73.42 C ATOM 401 CE1 TYR A 27 10.631 10.314 7.728 1.00 11.22 C ATOM 402 CE2 TYR A 27 12.637 9.536 6.681 1.00 41.33 C ATOM 403 CZ TYR A 27 11.648 10.489 6.813 1.00 70.51 C ATOM 404 OH TYR A 27 11.676 11.618 6.027 1.00 72.53 O ATOM 0 H TYR A 27 10.937 4.997 10.614 1.00 40.13 H new ATOM 0 HA TYR A 27 9.652 6.298 8.541 1.00 73.44 H new ATOM 0 HB2 TYR A 27 11.243 7.239 10.270 1.00 3.23 H new ATOM 0 HB3 TYR A 27 12.572 6.565 9.348 1.00 3.23 H new ATOM 0 HD1 TYR A 27 9.809 9.046 9.231 1.00 5.02 H new ATOM 0 HD2 TYR A 27 13.381 7.660 7.364 1.00 73.42 H new ATOM 0 HE1 TYR A 27 9.857 11.061 7.829 1.00 11.22 H new ATOM 0 HE2 TYR A 27 13.432 9.675 5.963 1.00 41.33 H new ATOM 0 HH TYR A 27 12.410 12.200 6.316 1.00 72.53 H new ATOM 414 N PHE A 28 12.226 4.499 7.518 1.00 24.24 N ATOM 415 CA PHE A 28 12.847 3.903 6.341 1.00 53.44 C ATOM 416 C PHE A 28 11.806 3.197 5.476 1.00 1.51 C ATOM 417 O PHE A 28 11.786 3.356 4.255 1.00 2.33 O ATOM 418 CB PHE A 28 13.936 2.913 6.757 1.00 5.52 C ATOM 419 CG PHE A 28 14.490 2.114 5.612 1.00 11.32 C ATOM 420 CD1 PHE A 28 13.896 0.922 5.232 1.00 63.35 C ATOM 421 CD2 PHE A 28 15.604 2.556 4.917 1.00 63.40 C ATOM 422 CE1 PHE A 28 14.403 0.184 4.178 1.00 11.11 C ATOM 423 CE2 PHE A 28 16.115 1.822 3.863 1.00 40.54 C ATOM 424 CZ PHE A 28 15.514 0.635 3.493 1.00 24.34 C ATOM 0 H PHE A 28 12.658 4.232 8.403 1.00 24.24 H new ATOM 0 HA PHE A 28 13.299 4.704 5.756 1.00 53.44 H new ATOM 0 HB2 PHE A 28 14.749 3.459 7.235 1.00 5.52 H new ATOM 0 HB3 PHE A 28 13.529 2.230 7.503 1.00 5.52 H new ATOM 0 HD1 PHE A 28 13.027 0.565 5.765 1.00 63.35 H new ATOM 0 HD2 PHE A 28 16.078 3.484 5.202 1.00 63.40 H new ATOM 0 HE1 PHE A 28 13.931 -0.744 3.891 1.00 11.11 H new ATOM 0 HE2 PHE A 28 16.984 2.177 3.329 1.00 40.54 H new ATOM 0 HZ PHE A 28 15.912 0.061 2.670 1.00 24.34 H new ATOM 434 N TYR A 29 10.944 2.417 6.118 1.00 52.20 N ATOM 435 CA TYR A 29 9.902 1.684 5.409 1.00 50.03 C ATOM 436 C TYR A 29 8.776 2.618 4.977 1.00 51.41 C ATOM 437 O TYR A 29 8.044 2.329 4.031 1.00 40.41 O ATOM 438 CB TYR A 29 9.343 0.568 6.293 1.00 71.25 C ATOM 439 CG TYR A 29 8.218 -0.209 5.647 1.00 35.14 C ATOM 440 CD1 TYR A 29 8.440 -0.979 4.512 1.00 14.41 C ATOM 441 CD2 TYR A 29 6.932 -0.174 6.174 1.00 21.40 C ATOM 442 CE1 TYR A 29 7.414 -1.689 3.919 1.00 22.20 C ATOM 443 CE2 TYR A 29 5.901 -0.883 5.588 1.00 31.15 C ATOM 444 CZ TYR A 29 6.147 -1.639 4.461 1.00 52.50 C ATOM 445 OH TYR A 29 5.123 -2.346 3.874 1.00 31.20 O ATOM 0 H TYR A 29 10.946 2.276 7.128 1.00 52.20 H new ATOM 0 HA TYR A 29 10.346 1.244 4.516 1.00 50.03 H new ATOM 0 HB2 TYR A 29 10.149 -0.120 6.548 1.00 71.25 H new ATOM 0 HB3 TYR A 29 8.985 1.001 7.227 1.00 71.25 H new ATOM 0 HD1 TYR A 29 9.431 -1.023 4.086 1.00 14.41 H new ATOM 0 HD2 TYR A 29 6.736 0.417 7.056 1.00 21.40 H new ATOM 0 HE1 TYR A 29 7.603 -2.280 3.035 1.00 22.20 H new ATOM 0 HE2 TYR A 29 4.908 -0.845 6.010 1.00 31.15 H new ATOM 0 HH TYR A 29 4.296 -2.204 4.380 1.00 31.20 H new ATOM 455 N GLU A 30 8.645 3.740 5.678 1.00 50.31 N ATOM 456 CA GLU A 30 7.608 4.718 5.368 1.00 63.45 C ATOM 457 C GLU A 30 7.953 5.491 4.098 1.00 15.30 C ATOM 458 O GLU A 30 7.159 5.550 3.158 1.00 31.53 O ATOM 459 CB GLU A 30 7.425 5.689 6.536 1.00 64.41 C ATOM 460 CG GLU A 30 6.367 6.750 6.286 1.00 71.45 C ATOM 461 CD GLU A 30 5.001 6.155 6.003 1.00 14.45 C ATOM 462 OE1 GLU A 30 4.759 5.746 4.848 1.00 3.43 O ATOM 463 OE2 GLU A 30 4.173 6.100 6.937 1.00 60.32 O ATOM 0 H GLU A 30 9.243 3.994 6.464 1.00 50.31 H new ATOM 0 HA GLU A 30 6.674 4.180 5.204 1.00 63.45 H new ATOM 0 HB2 GLU A 30 7.157 5.124 7.429 1.00 64.41 H new ATOM 0 HB3 GLU A 30 8.377 6.179 6.743 1.00 64.41 H new ATOM 0 HG2 GLU A 30 6.301 7.404 7.155 1.00 71.45 H new ATOM 0 HG3 GLU A 30 6.671 7.370 5.443 1.00 71.45 H new ATOM 470 N CYS A 31 9.141 6.085 4.078 1.00 22.10 N ATOM 471 CA CYS A 31 9.592 6.856 2.926 1.00 10.30 C ATOM 472 C CYS A 31 9.726 5.966 1.694 1.00 52.01 C ATOM 473 O CYS A 31 9.588 6.429 0.561 1.00 1.54 O ATOM 474 CB CYS A 31 10.932 7.530 3.230 1.00 55.23 C ATOM 475 SG CYS A 31 12.237 6.380 3.771 1.00 52.25 S ATOM 0 H CYS A 31 9.810 6.047 4.847 1.00 22.10 H new ATOM 0 HA CYS A 31 8.846 7.623 2.719 1.00 10.30 H new ATOM 0 HB2 CYS A 31 11.273 8.056 2.338 1.00 55.23 H new ATOM 0 HB3 CYS A 31 10.781 8.282 4.005 1.00 55.23 H new ATOM 480 N CYS A 32 9.995 4.685 1.923 1.00 51.02 N ATOM 481 CA CYS A 32 10.148 3.729 0.833 1.00 32.42 C ATOM 482 C CYS A 32 8.846 3.582 0.051 1.00 13.41 C ATOM 483 O CYS A 32 8.850 3.197 -1.119 1.00 21.14 O ATOM 484 CB CYS A 32 10.583 2.367 1.379 1.00 43.30 C ATOM 485 SG CYS A 32 12.389 2.143 1.462 1.00 62.42 S ATOM 0 H CYS A 32 10.112 4.285 2.854 1.00 51.02 H new ATOM 0 HA CYS A 32 10.916 4.106 0.158 1.00 32.42 H new ATOM 0 HB2 CYS A 32 10.165 2.237 2.377 1.00 43.30 H new ATOM 0 HB3 CYS A 32 10.159 1.583 0.751 1.00 43.30 H new ATOM 490 N THR A 33 7.731 3.893 0.705 1.00 13.41 N ATOM 491 CA THR A 33 6.421 3.796 0.073 1.00 43.33 C ATOM 492 C THR A 33 5.632 5.089 0.242 1.00 53.21 C ATOM 493 O THR A 33 4.407 5.101 0.118 1.00 61.43 O ATOM 494 CB THR A 33 5.602 2.628 0.654 1.00 42.25 C ATOM 495 OG1 THR A 33 5.301 2.878 2.031 1.00 3.00 O ATOM 496 CG2 THR A 33 6.363 1.317 0.525 1.00 1.21 C ATOM 0 H THR A 33 7.709 4.214 1.673 1.00 13.41 H new ATOM 0 HA THR A 33 6.594 3.616 -0.988 1.00 43.33 H new ATOM 0 HB THR A 33 4.673 2.548 0.089 1.00 42.25 H new ATOM 0 HG1 THR A 33 4.779 2.132 2.392 1.00 3.00 H new ATOM 0 HG21 THR A 33 5.765 0.507 0.942 1.00 1.21 H new ATOM 0 HG22 THR A 33 6.564 1.115 -0.527 1.00 1.21 H new ATOM 0 HG23 THR A 33 7.306 1.389 1.068 1.00 1.21 H new ATOM 504 N SER A 34 6.341 6.177 0.525 1.00 14.33 N ATOM 505 CA SER A 34 5.705 7.476 0.715 1.00 72.15 C ATOM 506 C SER A 34 6.455 8.564 -0.048 1.00 13.12 C ATOM 507 O SER A 34 7.533 8.994 0.362 1.00 63.41 O ATOM 508 CB SER A 34 5.647 7.827 2.202 1.00 1.24 C ATOM 509 OG SER A 34 4.748 8.896 2.440 1.00 53.24 O ATOM 0 H SER A 34 7.356 6.185 0.628 1.00 14.33 H new ATOM 0 HA SER A 34 4.689 7.417 0.324 1.00 72.15 H new ATOM 0 HB2 SER A 34 5.336 6.952 2.773 1.00 1.24 H new ATOM 0 HB3 SER A 34 6.642 8.100 2.553 1.00 1.24 H new ATOM 0 HG SER A 34 5.035 9.394 3.234 1.00 53.24 H new ATOM 515 N ASP A 35 5.876 9.005 -1.159 1.00 15.21 N ATOM 516 CA ASP A 35 6.487 10.044 -1.979 1.00 42.15 C ATOM 517 C ASP A 35 6.535 11.371 -1.229 1.00 4.31 C ATOM 518 O ASP A 35 7.467 12.158 -1.398 1.00 60.00 O ATOM 519 CB ASP A 35 5.713 10.212 -3.288 1.00 64.10 C ATOM 520 CG ASP A 35 6.458 11.066 -4.296 1.00 30.35 C ATOM 521 OD1 ASP A 35 7.698 10.942 -4.377 1.00 62.34 O ATOM 522 OD2 ASP A 35 5.801 11.857 -5.003 1.00 15.22 O ATOM 0 H ASP A 35 4.984 8.659 -1.513 1.00 15.21 H new ATOM 0 HA ASP A 35 7.508 9.739 -2.206 1.00 42.15 H new ATOM 0 HB2 ASP A 35 5.519 9.230 -3.721 1.00 64.10 H new ATOM 0 HB3 ASP A 35 4.744 10.665 -3.078 1.00 64.10 H new ATOM 527 N SER A 36 5.525 11.614 -0.400 1.00 71.21 N ATOM 528 CA SER A 36 5.450 12.848 0.373 1.00 75.01 C ATOM 529 C SER A 36 6.519 12.874 1.461 1.00 72.22 C ATOM 530 O SER A 36 7.277 13.837 1.581 1.00 70.21 O ATOM 531 CB SER A 36 4.063 12.997 1.001 1.00 14.13 C ATOM 532 OG SER A 36 3.074 13.215 0.010 1.00 42.34 O ATOM 0 H SER A 36 4.747 10.972 -0.246 1.00 71.21 H new ATOM 0 HA SER A 36 5.626 13.683 -0.305 1.00 75.01 H new ATOM 0 HB2 SER A 36 3.820 12.100 1.570 1.00 14.13 H new ATOM 0 HB3 SER A 36 4.067 13.830 1.705 1.00 14.13 H new ATOM 0 HG SER A 36 2.197 13.305 0.438 1.00 42.34 H new ATOM 538 N THR A 37 6.574 11.808 2.253 1.00 31.42 N ATOM 539 CA THR A 37 7.548 11.707 3.332 1.00 22.13 C ATOM 540 C THR A 37 8.968 11.901 2.811 1.00 33.43 C ATOM 541 O THR A 37 9.858 12.323 3.549 1.00 2.01 O ATOM 542 CB THR A 37 7.457 10.345 4.046 1.00 10.13 C ATOM 543 OG1 THR A 37 6.097 10.065 4.395 1.00 73.34 O ATOM 544 CG2 THR A 37 8.320 10.332 5.299 1.00 13.02 C ATOM 0 H THR A 37 5.955 11.002 2.167 1.00 31.42 H new ATOM 0 HA THR A 37 7.314 12.498 4.044 1.00 22.13 H new ATOM 0 HB THR A 37 7.822 9.577 3.364 1.00 10.13 H new ATOM 0 HG1 THR A 37 6.074 9.513 5.205 1.00 73.34 H new ATOM 0 HG21 THR A 37 8.240 9.360 5.786 1.00 13.02 H new ATOM 0 HG22 THR A 37 9.359 10.517 5.027 1.00 13.02 H new ATOM 0 HG23 THR A 37 7.980 11.110 5.983 1.00 13.02 H new ATOM 552 N PHE A 38 9.172 11.590 1.536 1.00 43.05 N ATOM 553 CA PHE A 38 10.485 11.730 0.916 1.00 72.03 C ATOM 554 C PHE A 38 10.864 13.201 0.771 1.00 31.10 C ATOM 555 O PHE A 38 12.039 13.561 0.840 1.00 2.15 O ATOM 556 CB PHE A 38 10.500 11.051 -0.455 1.00 72.43 C ATOM 557 CG PHE A 38 11.877 10.681 -0.926 1.00 44.21 C ATOM 558 CD1 PHE A 38 12.557 9.617 -0.355 1.00 40.31 C ATOM 559 CD2 PHE A 38 12.493 11.398 -1.939 1.00 40.24 C ATOM 560 CE1 PHE A 38 13.825 9.274 -0.786 1.00 53.43 C ATOM 561 CE2 PHE A 38 13.760 11.060 -2.375 1.00 23.30 C ATOM 562 CZ PHE A 38 14.427 9.997 -1.797 1.00 4.41 C ATOM 0 H PHE A 38 8.446 11.239 0.912 1.00 43.05 H new ATOM 0 HA PHE A 38 11.217 11.246 1.562 1.00 72.03 H new ATOM 0 HB2 PHE A 38 9.885 10.152 -0.413 1.00 72.43 H new ATOM 0 HB3 PHE A 38 10.041 11.717 -1.186 1.00 72.43 H new ATOM 0 HD1 PHE A 38 12.091 9.049 0.436 1.00 40.31 H new ATOM 0 HD2 PHE A 38 11.977 12.231 -2.393 1.00 40.24 H new ATOM 0 HE1 PHE A 38 14.344 8.442 -0.333 1.00 53.43 H new ATOM 0 HE2 PHE A 38 14.228 11.626 -3.167 1.00 23.30 H new ATOM 0 HZ PHE A 38 15.418 9.732 -2.135 1.00 4.41 H new ATOM 572 N LYS A 39 9.860 14.047 0.569 1.00 52.32 N ATOM 573 CA LYS A 39 10.085 15.480 0.415 1.00 61.43 C ATOM 574 C LYS A 39 10.910 16.028 1.574 1.00 2.53 C ATOM 575 O LYS A 39 11.944 16.665 1.368 1.00 14.20 O ATOM 576 CB LYS A 39 8.749 16.221 0.330 1.00 72.31 C ATOM 577 CG LYS A 39 7.973 15.932 -0.943 1.00 72.34 C ATOM 578 CD LYS A 39 6.597 16.576 -0.916 1.00 41.35 C ATOM 579 CE LYS A 39 5.680 15.976 -1.971 1.00 15.04 C ATOM 580 NZ LYS A 39 4.261 16.378 -1.765 1.00 14.40 N ATOM 0 H LYS A 39 8.882 13.765 0.508 1.00 52.32 H new ATOM 0 HA LYS A 39 10.640 15.638 -0.510 1.00 61.43 H new ATOM 0 HB2 LYS A 39 8.136 15.948 1.189 1.00 72.31 H new ATOM 0 HB3 LYS A 39 8.933 17.293 0.398 1.00 72.31 H new ATOM 0 HG2 LYS A 39 8.532 16.302 -1.803 1.00 72.34 H new ATOM 0 HG3 LYS A 39 7.869 14.854 -1.070 1.00 72.34 H new ATOM 0 HD2 LYS A 39 6.152 16.446 0.071 1.00 41.35 H new ATOM 0 HD3 LYS A 39 6.693 17.649 -1.083 1.00 41.35 H new ATOM 0 HE2 LYS A 39 6.008 16.294 -2.961 1.00 15.04 H new ATOM 0 HE3 LYS A 39 5.757 14.889 -1.944 1.00 15.04 H new ATOM 0 HZ1 LYS A 39 3.668 15.949 -2.504 1.00 14.40 H new ATOM 0 HZ2 LYS A 39 3.940 16.052 -0.831 1.00 14.40 H new ATOM 0 HZ3 LYS A 39 4.183 17.414 -1.816 1.00 14.40 H new ATOM 594 N LYS A 40 10.448 15.777 2.794 1.00 22.34 N ATOM 595 CA LYS A 40 11.144 16.243 3.988 1.00 63.22 C ATOM 596 C LYS A 40 12.569 15.701 4.033 1.00 22.52 C ATOM 597 O LYS A 40 13.527 16.456 4.201 1.00 51.23 O ATOM 598 CB LYS A 40 10.384 15.816 5.246 1.00 65.12 C ATOM 599 CG LYS A 40 9.280 16.779 5.646 1.00 43.23 C ATOM 600 CD LYS A 40 7.972 16.449 4.947 1.00 41.03 C ATOM 601 CE LYS A 40 7.082 17.676 4.821 1.00 1.03 C ATOM 602 NZ LYS A 40 6.717 18.235 6.152 1.00 33.45 N ATOM 0 H LYS A 40 9.594 15.253 2.982 1.00 22.34 H new ATOM 0 HA LYS A 40 11.189 17.331 3.951 1.00 63.22 H new ATOM 0 HB2 LYS A 40 9.952 14.829 5.082 1.00 65.12 H new ATOM 0 HB3 LYS A 40 11.089 15.722 6.072 1.00 65.12 H new ATOM 0 HG2 LYS A 40 9.136 16.741 6.726 1.00 43.23 H new ATOM 0 HG3 LYS A 40 9.578 17.798 5.400 1.00 43.23 H new ATOM 0 HD2 LYS A 40 8.180 16.046 3.956 1.00 41.03 H new ATOM 0 HD3 LYS A 40 7.447 15.673 5.503 1.00 41.03 H new ATOM 0 HE2 LYS A 40 7.595 18.438 4.235 1.00 1.03 H new ATOM 0 HE3 LYS A 40 6.175 17.413 4.277 1.00 1.03 H new ATOM 0 HZ1 LYS A 40 6.005 18.983 6.031 1.00 33.45 H new ATOM 0 HZ2 LYS A 40 6.327 17.479 6.751 1.00 33.45 H new ATOM 0 HZ3 LYS A 40 7.564 18.634 6.605 1.00 33.45 H new ATOM 616 N CYS A 41 12.703 14.387 3.882 1.00 52.23 N ATOM 617 CA CYS A 41 14.011 13.743 3.904 1.00 14.33 C ATOM 618 C CYS A 41 14.945 14.373 2.875 1.00 74.23 C ATOM 619 O CYS A 41 16.127 14.585 3.143 1.00 15.54 O ATOM 620 CB CYS A 41 13.869 12.244 3.632 1.00 41.52 C ATOM 621 SG CYS A 41 15.455 11.376 3.412 1.00 62.13 S ATOM 0 H CYS A 41 11.921 13.747 3.743 1.00 52.23 H new ATOM 0 HA CYS A 41 14.442 13.886 4.895 1.00 14.33 H new ATOM 0 HB2 CYS A 41 13.327 11.785 4.459 1.00 41.52 H new ATOM 0 HB3 CYS A 41 13.263 12.104 2.737 1.00 41.52 H new ATOM 626 N GLN A 42 14.405 14.668 1.697 1.00 73.04 N ATOM 627 CA GLN A 42 15.190 15.273 0.627 1.00 30.50 C ATOM 628 C GLN A 42 15.830 16.576 1.092 1.00 43.30 C ATOM 629 O GLN A 42 16.927 16.930 0.658 1.00 54.23 O ATOM 630 CB GLN A 42 14.310 15.531 -0.597 1.00 72.10 C ATOM 631 CG GLN A 42 14.179 14.328 -1.517 1.00 72.11 C ATOM 632 CD GLN A 42 13.523 14.673 -2.840 1.00 1.34 C ATOM 633 OE1 GLN A 42 12.592 15.478 -2.893 1.00 23.41 O ATOM 634 NE2 GLN A 42 14.007 14.066 -3.917 1.00 35.42 N ATOM 0 H GLN A 42 13.428 14.498 1.459 1.00 73.04 H new ATOM 0 HA GLN A 42 15.983 14.577 0.354 1.00 30.50 H new ATOM 0 HB2 GLN A 42 13.317 15.832 -0.263 1.00 72.10 H new ATOM 0 HB3 GLN A 42 14.724 16.366 -1.162 1.00 72.10 H new ATOM 0 HG2 GLN A 42 15.168 13.909 -1.704 1.00 72.11 H new ATOM 0 HG3 GLN A 42 13.595 13.555 -1.017 1.00 72.11 H new ATOM 0 HE21 GLN A 42 14.779 13.406 -3.827 1.00 35.42 H new ATOM 0 HE22 GLN A 42 13.606 14.260 -4.835 1.00 35.42 H new ATOM 643 N ASP A 43 15.139 17.286 1.977 1.00 41.44 N ATOM 644 CA ASP A 43 15.641 18.551 2.501 1.00 13.32 C ATOM 645 C ASP A 43 16.819 18.320 3.442 1.00 43.33 C ATOM 646 O ASP A 43 17.765 19.109 3.475 1.00 14.42 O ATOM 647 CB ASP A 43 14.527 19.302 3.234 1.00 61.53 C ATOM 648 CG ASP A 43 14.980 20.655 3.746 1.00 63.34 C ATOM 649 OD1 ASP A 43 15.203 21.560 2.914 1.00 33.12 O ATOM 650 OD2 ASP A 43 15.112 20.809 4.978 1.00 73.23 O ATOM 0 H ASP A 43 14.230 17.007 2.346 1.00 41.44 H new ATOM 0 HA ASP A 43 15.983 19.154 1.660 1.00 13.32 H new ATOM 0 HB2 ASP A 43 13.680 19.436 2.561 1.00 61.53 H new ATOM 0 HB3 ASP A 43 14.176 18.699 4.071 1.00 61.53 H new ATOM 655 N LEU A 44 16.757 17.235 4.205 1.00 35.01 N ATOM 656 CA LEU A 44 17.818 16.900 5.148 1.00 43.13 C ATOM 657 C LEU A 44 19.126 16.614 4.416 1.00 34.50 C ATOM 658 O LEU A 44 20.167 17.188 4.736 1.00 64.22 O ATOM 659 CB LEU A 44 17.416 15.688 5.990 1.00 11.31 C ATOM 660 CG LEU A 44 16.034 15.752 6.641 1.00 54.43 C ATOM 661 CD1 LEU A 44 15.745 14.471 7.408 1.00 53.33 C ATOM 662 CD2 LEU A 44 15.932 16.961 7.560 1.00 62.12 C ATOM 0 H LEU A 44 15.983 16.571 4.189 1.00 35.01 H new ATOM 0 HA LEU A 44 17.970 17.756 5.805 1.00 43.13 H new ATOM 0 HB2 LEU A 44 17.457 14.801 5.357 1.00 11.31 H new ATOM 0 HB3 LEU A 44 18.160 15.554 6.775 1.00 11.31 H new ATOM 0 HG LEU A 44 15.288 15.856 5.854 1.00 54.43 H new ATOM 0 HD11 LEU A 44 14.757 14.535 7.864 1.00 53.33 H new ATOM 0 HD12 LEU A 44 15.774 13.623 6.724 1.00 53.33 H new ATOM 0 HD13 LEU A 44 16.496 14.336 8.186 1.00 53.33 H new ATOM 0 HD21 LEU A 44 14.942 16.990 8.014 1.00 62.12 H new ATOM 0 HD22 LEU A 44 16.688 16.889 8.342 1.00 62.12 H new ATOM 0 HD23 LEU A 44 16.093 17.871 6.983 1.00 62.12 H new ATOM 674 N LEU A 45 19.064 15.724 3.432 1.00 73.25 N ATOM 675 CA LEU A 45 20.242 15.362 2.652 1.00 44.33 C ATOM 676 C LEU A 45 20.637 16.492 1.706 1.00 4.12 C ATOM 677 O LEU A 45 21.803 16.623 1.331 1.00 71.12 O ATOM 678 CB LEU A 45 19.978 14.084 1.855 1.00 64.34 C ATOM 679 CG LEU A 45 19.484 12.881 2.659 1.00 14.33 C ATOM 680 CD1 LEU A 45 18.958 11.798 1.731 1.00 73.41 C ATOM 681 CD2 LEU A 45 20.597 12.336 3.542 1.00 35.12 C ATOM 0 H LEU A 45 18.210 15.240 3.155 1.00 73.25 H new ATOM 0 HA LEU A 45 21.066 15.187 3.344 1.00 44.33 H new ATOM 0 HB2 LEU A 45 19.241 14.307 1.083 1.00 64.34 H new ATOM 0 HB3 LEU A 45 20.899 13.801 1.345 1.00 64.34 H new ATOM 0 HG LEU A 45 18.666 13.209 3.301 1.00 14.33 H new ATOM 0 HD11 LEU A 45 18.611 10.950 2.321 1.00 73.41 H new ATOM 0 HD12 LEU A 45 18.130 12.194 1.143 1.00 73.41 H new ATOM 0 HD13 LEU A 45 19.755 11.473 1.063 1.00 73.41 H new ATOM 0 HD21 LEU A 45 20.227 11.480 4.107 1.00 35.12 H new ATOM 0 HD22 LEU A 45 21.436 12.025 2.920 1.00 35.12 H new ATOM 0 HD23 LEU A 45 20.926 13.112 4.233 1.00 35.12 H new ATOM 693 N HIS A 46 19.659 17.308 1.326 1.00 1.00 N ATOM 694 CA HIS A 46 19.905 18.429 0.426 1.00 2.42 C ATOM 695 C HIS A 46 19.490 19.747 1.074 1.00 73.11 C ATOM 696 O HIS A 46 18.920 20.620 0.418 1.00 64.44 O ATOM 697 CB HIS A 46 19.148 18.232 -0.887 1.00 51.23 C ATOM 698 CG HIS A 46 19.811 18.880 -2.064 1.00 32.21 C ATOM 699 ND1 HIS A 46 20.229 20.194 -2.063 1.00 71.21 N ATOM 700 CD2 HIS A 46 20.129 18.386 -3.283 1.00 40.13 C ATOM 701 CE1 HIS A 46 20.774 20.481 -3.232 1.00 31.23 C ATOM 702 NE2 HIS A 46 20.726 19.401 -3.990 1.00 62.43 N ATOM 0 H HIS A 46 18.689 17.214 1.627 1.00 1.00 H new ATOM 0 HA HIS A 46 20.974 18.468 0.217 1.00 2.42 H new ATOM 0 HB2 HIS A 46 19.045 17.164 -1.081 1.00 51.23 H new ATOM 0 HB3 HIS A 46 18.141 18.635 -0.780 1.00 51.23 H new ATOM 0 HD1 HIS A 46 20.133 20.843 -1.282 1.00 71.21 H new ATOM 0 HD2 HIS A 46 19.947 17.381 -3.634 1.00 40.13 H new ATOM 0 HE1 HIS A 46 21.188 21.436 -3.519 1.00 31.23 H new