USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 360 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 27 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 39 LYS NZ :NH3+ 151:sc= -1.7! (180deg=-3.5!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -1.7! C(o=-1.7!,f=-2.8!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.343 K(o=-0.34,f=-2.4!) USER MOD Single : A 8 LYS NZ :NH3+ -146:sc= -1.69! (180deg=-2.73!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot -12:sc= -0.171 USER MOD Single : A 19 HIS : no HE2:sc= -15.8! C(o=-16!,f=-22!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.236 K(o=-0.24,f=-1.8!) USER MOD Single : A 32 THR OG1 : rot 180:sc=-0.00274 USER MOD Single : A 38 THR OG1 : rot -120:sc= -3.07! USER MOD Single : A 42 LYS NZ :NH3+ -146:sc= -0.105 (180deg=-0.97) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.732 1.006 -1.855 1.00 63.30 N ATOM 2 CA GLY A 1 -0.024 -0.195 -2.168 1.00 51.22 C ATOM 3 C GLY A 1 -0.183 -0.364 -3.681 1.00 13.35 C ATOM 4 O GLY A 1 -1.281 -0.211 -4.214 1.00 33.14 O ATOM 0 H1 GLY A 1 0.826 1.098 -0.823 1.00 63.30 H new ATOM 0 H2 GLY A 1 1.677 0.943 -2.285 1.00 63.30 H new ATOM 0 H3 GLY A 1 0.235 1.838 -2.233 1.00 63.30 H new ATOM 0 HA2 GLY A 1 0.482 -1.066 -1.752 1.00 51.22 H new ATOM 0 HA3 GLY A 1 -1.007 -0.143 -1.699 1.00 51.22 H new ATOM 8 N ILE A 2 0.929 -0.676 -4.329 1.00 72.32 N ATOM 9 CA ILE A 2 0.927 -0.868 -5.770 1.00 15.44 C ATOM 10 C ILE A 2 1.641 -2.178 -6.107 1.00 0.21 C ATOM 11 O ILE A 2 2.645 -2.176 -6.817 1.00 62.32 O ATOM 12 CB ILE A 2 1.519 0.355 -6.473 1.00 61.13 C ATOM 13 CG1 ILE A 2 2.881 0.722 -5.881 1.00 64.31 C ATOM 14 CG2 ILE A 2 0.544 1.533 -6.440 1.00 14.21 C ATOM 15 CD1 ILE A 2 3.932 0.882 -6.981 1.00 42.55 C ATOM 0 H ILE A 2 1.838 -0.801 -3.883 1.00 72.32 H new ATOM 0 HA ILE A 2 -0.094 -0.958 -6.142 1.00 15.44 H new ATOM 0 HB ILE A 2 1.681 0.101 -7.521 1.00 61.13 H new ATOM 0 HG12 ILE A 2 2.797 1.650 -5.315 1.00 64.31 H new ATOM 0 HG13 ILE A 2 3.197 -0.051 -5.181 1.00 64.31 H new ATOM 0 HG21 ILE A 2 0.990 2.389 -6.947 1.00 14.21 H new ATOM 0 HG22 ILE A 2 -0.381 1.254 -6.945 1.00 14.21 H new ATOM 0 HG23 ILE A 2 0.327 1.797 -5.405 1.00 14.21 H new ATOM 0 HD11 ILE A 2 4.891 1.143 -6.533 1.00 42.55 H new ATOM 0 HD12 ILE A 2 4.031 -0.055 -7.529 1.00 42.55 H new ATOM 0 HD13 ILE A 2 3.625 1.672 -7.666 1.00 42.55 H new ATOM 27 N ILE A 3 1.095 -3.265 -5.582 1.00 0.45 N ATOM 28 CA ILE A 3 1.668 -4.579 -5.818 1.00 13.00 C ATOM 29 C ILE A 3 1.205 -5.094 -7.182 1.00 43.05 C ATOM 30 O ILE A 3 1.904 -4.929 -8.181 1.00 71.34 O ATOM 31 CB ILE A 3 1.338 -5.523 -4.660 1.00 70.32 C ATOM 32 CG1 ILE A 3 1.860 -4.968 -3.334 1.00 4.23 C ATOM 33 CG2 ILE A 3 1.862 -6.934 -4.937 1.00 51.10 C ATOM 34 CD1 ILE A 3 3.387 -5.042 -3.272 1.00 23.04 C ATOM 0 H ILE A 3 0.262 -3.263 -4.994 1.00 0.45 H new ATOM 0 HA ILE A 3 2.756 -4.520 -5.851 1.00 13.00 H new ATOM 0 HB ILE A 3 0.254 -5.593 -4.575 1.00 70.32 H new ATOM 0 HG12 ILE A 3 1.537 -3.933 -3.216 1.00 4.23 H new ATOM 0 HG13 ILE A 3 1.431 -5.532 -2.506 1.00 4.23 H new ATOM 0 HG21 ILE A 3 1.614 -7.585 -4.099 1.00 51.10 H new ATOM 0 HG22 ILE A 3 1.401 -7.321 -5.846 1.00 51.10 H new ATOM 0 HG23 ILE A 3 2.944 -6.902 -5.064 1.00 51.10 H new ATOM 0 HD11 ILE A 3 3.732 -4.641 -2.319 1.00 23.04 H new ATOM 0 HD12 ILE A 3 3.705 -6.080 -3.365 1.00 23.04 H new ATOM 0 HD13 ILE A 3 3.813 -4.457 -4.087 1.00 23.04 H new ATOM 46 N ASN A 4 0.031 -5.707 -7.181 1.00 32.11 N ATOM 47 CA ASN A 4 -0.533 -6.247 -8.406 1.00 71.32 C ATOM 48 C ASN A 4 0.262 -7.485 -8.826 1.00 32.41 C ATOM 49 O ASN A 4 1.392 -7.371 -9.299 1.00 33.35 O ATOM 50 CB ASN A 4 -0.456 -5.228 -9.544 1.00 41.33 C ATOM 51 CG ASN A 4 -0.647 -3.804 -9.019 1.00 3.44 C ATOM 52 OD1 ASN A 4 -1.272 -3.570 -7.997 1.00 45.20 O ATOM 53 ND2 ASN A 4 -0.075 -2.868 -9.771 1.00 53.04 N ATOM 0 H ASN A 4 -0.546 -5.842 -6.351 1.00 32.11 H new ATOM 0 HA ASN A 4 -1.577 -6.496 -8.215 1.00 71.32 H new ATOM 0 HB2 ASN A 4 0.509 -5.309 -10.044 1.00 41.33 H new ATOM 0 HB3 ASN A 4 -1.220 -5.450 -10.288 1.00 41.33 H new ATOM 0 HD21 ASN A 4 -0.145 -1.886 -9.504 1.00 53.04 H new ATOM 0 HD22 ASN A 4 0.434 -3.132 -10.615 1.00 53.04 H new ATOM 60 N THR A 5 -0.360 -8.640 -8.638 1.00 61.21 N ATOM 61 CA THR A 5 0.275 -9.898 -8.991 1.00 64.33 C ATOM 62 C THR A 5 -0.074 -10.287 -10.429 1.00 35.30 C ATOM 63 O THR A 5 -1.241 -10.507 -10.750 1.00 54.20 O ATOM 64 CB THR A 5 -0.145 -10.946 -7.959 1.00 21.41 C ATOM 65 OG1 THR A 5 0.490 -10.522 -6.756 1.00 33.34 O ATOM 66 CG2 THR A 5 0.466 -12.321 -8.238 1.00 22.11 C ATOM 0 H THR A 5 -1.297 -8.731 -8.246 1.00 61.21 H new ATOM 0 HA THR A 5 1.361 -9.813 -8.965 1.00 64.33 H new ATOM 0 HB THR A 5 -1.232 -11.028 -7.947 1.00 21.41 H new ATOM 0 HG1 THR A 5 0.270 -11.145 -6.033 1.00 33.34 H new ATOM 0 HG21 THR A 5 0.136 -13.027 -7.476 1.00 22.11 H new ATOM 0 HG22 THR A 5 0.145 -12.670 -9.220 1.00 22.11 H new ATOM 0 HG23 THR A 5 1.553 -12.247 -8.217 1.00 22.11 H new ATOM 74 N LEU A 6 0.958 -10.361 -11.256 1.00 51.41 N ATOM 75 CA LEU A 6 0.774 -10.719 -12.652 1.00 63.22 C ATOM 76 C LEU A 6 -0.313 -11.790 -12.761 1.00 15.45 C ATOM 77 O LEU A 6 -0.176 -12.878 -12.204 1.00 51.11 O ATOM 78 CB LEU A 6 2.108 -11.132 -13.279 1.00 54.32 C ATOM 79 CG LEU A 6 2.182 -11.057 -14.806 1.00 25.44 C ATOM 80 CD1 LEU A 6 3.577 -10.628 -15.266 1.00 30.41 C ATOM 81 CD2 LEU A 6 1.751 -12.381 -15.441 1.00 2.12 C ATOM 0 H LEU A 6 1.925 -10.179 -10.986 1.00 51.41 H new ATOM 0 HA LEU A 6 0.431 -9.857 -13.224 1.00 63.22 H new ATOM 0 HB2 LEU A 6 2.893 -10.499 -12.865 1.00 54.32 H new ATOM 0 HB3 LEU A 6 2.329 -12.155 -12.974 1.00 54.32 H new ATOM 0 HG LEU A 6 1.482 -10.294 -15.146 1.00 25.44 H new ATOM 0 HD11 LEU A 6 3.603 -10.582 -16.355 1.00 30.41 H new ATOM 0 HD12 LEU A 6 3.809 -9.645 -14.856 1.00 30.41 H new ATOM 0 HD13 LEU A 6 4.314 -11.351 -14.915 1.00 30.41 H new ATOM 0 HD21 LEU A 6 1.813 -12.301 -16.526 1.00 2.12 H new ATOM 0 HD22 LEU A 6 2.408 -13.180 -15.098 1.00 2.12 H new ATOM 0 HD23 LEU A 6 0.725 -12.606 -15.152 1.00 2.12 H new ATOM 93 N GLN A 7 -1.370 -11.443 -13.481 1.00 32.13 N ATOM 94 CA GLN A 7 -2.481 -12.361 -13.669 1.00 50.31 C ATOM 95 C GLN A 7 -2.698 -12.633 -15.159 1.00 43.00 C ATOM 96 O GLN A 7 -2.515 -13.758 -15.621 1.00 34.31 O ATOM 97 CB GLN A 7 -3.756 -11.819 -13.020 1.00 0.13 C ATOM 98 CG GLN A 7 -4.884 -12.850 -13.083 1.00 34.22 C ATOM 99 CD GLN A 7 -5.426 -13.157 -11.685 1.00 1.51 C ATOM 100 OE1 GLN A 7 -4.806 -12.870 -10.674 1.00 44.22 O ATOM 101 NE2 GLN A 7 -6.614 -13.753 -11.684 1.00 35.40 N ATOM 0 H GLN A 7 -1.481 -10.539 -13.941 1.00 32.13 H new ATOM 0 HA GLN A 7 -2.235 -13.303 -13.179 1.00 50.31 H new ATOM 0 HB2 GLN A 7 -3.556 -11.556 -11.981 1.00 0.13 H new ATOM 0 HB3 GLN A 7 -4.066 -10.905 -13.526 1.00 0.13 H new ATOM 0 HG2 GLN A 7 -5.689 -12.475 -13.715 1.00 34.22 H new ATOM 0 HG3 GLN A 7 -4.518 -13.767 -13.544 1.00 34.22 H new ATOM 0 HE21 GLN A 7 -7.079 -13.965 -12.567 1.00 35.40 H new ATOM 0 HE22 GLN A 7 -7.061 -13.998 -10.800 1.00 35.40 H new ATOM 110 N LYS A 8 -3.084 -11.584 -15.870 1.00 2.43 N ATOM 111 CA LYS A 8 -3.327 -11.695 -17.298 1.00 32.51 C ATOM 112 C LYS A 8 -3.988 -10.410 -17.800 1.00 61.24 C ATOM 113 O LYS A 8 -3.320 -9.544 -18.363 1.00 74.04 O ATOM 114 CB LYS A 8 -4.130 -12.961 -17.607 1.00 44.01 C ATOM 115 CG LYS A 8 -5.083 -13.300 -16.459 1.00 63.11 C ATOM 116 CD LYS A 8 -6.525 -13.408 -16.958 1.00 11.42 C ATOM 117 CE LYS A 8 -7.482 -12.652 -16.034 1.00 34.44 C ATOM 118 NZ LYS A 8 -8.703 -12.251 -16.768 1.00 31.10 N ATOM 0 H LYS A 8 -3.235 -10.652 -15.483 1.00 2.43 H new ATOM 0 HA LYS A 8 -2.386 -11.801 -17.838 1.00 32.51 H new ATOM 0 HB2 LYS A 8 -4.698 -12.820 -18.526 1.00 44.01 H new ATOM 0 HB3 LYS A 8 -3.449 -13.795 -17.778 1.00 44.01 H new ATOM 0 HG2 LYS A 8 -4.782 -14.241 -15.998 1.00 63.11 H new ATOM 0 HG3 LYS A 8 -5.018 -12.532 -15.688 1.00 63.11 H new ATOM 0 HD2 LYS A 8 -6.595 -13.005 -17.968 1.00 11.42 H new ATOM 0 HD3 LYS A 8 -6.818 -14.457 -17.012 1.00 11.42 H new ATOM 0 HE2 LYS A 8 -7.751 -13.281 -15.186 1.00 34.44 H new ATOM 0 HE3 LYS A 8 -6.986 -11.769 -15.631 1.00 34.44 H new ATOM 0 HZ1 LYS A 8 -9.042 -11.337 -16.405 1.00 31.10 H new ATOM 0 HZ2 LYS A 8 -8.485 -12.162 -17.781 1.00 31.10 H new ATOM 0 HZ3 LYS A 8 -9.441 -12.972 -16.635 1.00 31.10 H new ATOM 132 N TYR A 9 -5.292 -10.327 -17.579 1.00 25.23 N ATOM 133 CA TYR A 9 -6.050 -9.162 -18.002 1.00 61.31 C ATOM 134 C TYR A 9 -5.322 -7.869 -17.630 1.00 20.04 C ATOM 135 O TYR A 9 -5.602 -6.811 -18.191 1.00 71.10 O ATOM 136 CB TYR A 9 -7.376 -9.224 -17.242 1.00 54.23 C ATOM 137 CG TYR A 9 -7.260 -8.875 -15.757 1.00 65.51 C ATOM 138 CD1 TYR A 9 -6.223 -9.392 -15.006 1.00 71.55 C ATOM 139 CD2 TYR A 9 -8.190 -8.044 -15.168 1.00 34.31 C ATOM 140 CE1 TYR A 9 -6.113 -9.065 -13.609 1.00 10.34 C ATOM 141 CE2 TYR A 9 -8.080 -7.716 -13.770 1.00 74.41 C ATOM 142 CZ TYR A 9 -7.047 -8.243 -13.059 1.00 51.24 C ATOM 143 OH TYR A 9 -6.943 -7.933 -11.739 1.00 72.12 O ATOM 0 H TYR A 9 -5.843 -11.048 -17.112 1.00 25.23 H new ATOM 0 HA TYR A 9 -6.187 -9.165 -19.083 1.00 61.31 H new ATOM 0 HB2 TYR A 9 -8.084 -8.540 -17.711 1.00 54.23 H new ATOM 0 HB3 TYR A 9 -7.791 -10.227 -17.337 1.00 54.23 H new ATOM 0 HD1 TYR A 9 -5.494 -10.042 -15.467 1.00 71.55 H new ATOM 0 HD2 TYR A 9 -9.001 -7.639 -15.755 1.00 34.31 H new ATOM 0 HE1 TYR A 9 -5.307 -9.463 -13.011 1.00 10.34 H new ATOM 0 HE2 TYR A 9 -8.801 -7.066 -13.297 1.00 74.41 H new ATOM 0 HH TYR A 9 -7.678 -7.337 -11.484 1.00 72.12 H new ATOM 153 N TYR A 10 -4.402 -7.997 -16.685 1.00 2.40 N ATOM 154 CA TYR A 10 -3.632 -6.851 -16.231 1.00 24.21 C ATOM 155 C TYR A 10 -2.210 -7.265 -15.845 1.00 1.40 C ATOM 156 O TYR A 10 -1.503 -6.516 -15.173 1.00 4.51 O ATOM 157 CB TYR A 10 -4.352 -6.325 -14.988 1.00 41.41 C ATOM 158 CG TYR A 10 -3.857 -6.937 -13.676 1.00 52.41 C ATOM 159 CD1 TYR A 10 -3.418 -8.245 -13.647 1.00 42.22 C ATOM 160 CD2 TYR A 10 -3.850 -6.181 -12.521 1.00 53.24 C ATOM 161 CE1 TYR A 10 -2.952 -8.821 -12.412 1.00 52.23 C ATOM 162 CE2 TYR A 10 -3.385 -6.757 -11.287 1.00 3.15 C ATOM 163 CZ TYR A 10 -2.959 -8.048 -11.293 1.00 24.51 C ATOM 164 OH TYR A 10 -2.519 -8.593 -10.127 1.00 1.43 O ATOM 0 H TYR A 10 -4.173 -8.876 -16.221 1.00 2.40 H new ATOM 0 HA TYR A 10 -3.557 -6.102 -17.019 1.00 24.21 H new ATOM 0 HB2 TYR A 10 -4.230 -5.243 -14.941 1.00 41.41 H new ATOM 0 HB3 TYR A 10 -5.419 -6.521 -15.089 1.00 41.41 H new ATOM 0 HD1 TYR A 10 -3.424 -8.837 -14.550 1.00 42.22 H new ATOM 0 HD2 TYR A 10 -4.193 -5.157 -12.544 1.00 53.24 H new ATOM 0 HE1 TYR A 10 -2.605 -9.843 -12.375 1.00 52.23 H new ATOM 0 HE2 TYR A 10 -3.375 -6.177 -10.376 1.00 3.15 H new ATOM 0 HH TYR A 10 -2.422 -9.562 -10.235 1.00 1.43 H new ATOM 174 N CYS A 11 -1.834 -8.456 -16.287 1.00 3.32 N ATOM 175 CA CYS A 11 -0.509 -8.978 -15.996 1.00 51.30 C ATOM 176 C CYS A 11 0.506 -7.850 -16.194 1.00 13.13 C ATOM 177 O CYS A 11 1.553 -7.833 -15.550 1.00 4.14 O ATOM 178 CB CYS A 11 -0.181 -10.199 -16.858 1.00 3.44 C ATOM 179 SG CYS A 11 1.359 -10.056 -17.836 1.00 3.32 S ATOM 0 H CYS A 11 -2.423 -9.074 -16.844 1.00 3.32 H new ATOM 0 HA CYS A 11 -0.470 -9.323 -14.963 1.00 51.30 H new ATOM 0 HB2 CYS A 11 -0.104 -11.073 -16.211 1.00 3.44 H new ATOM 0 HB3 CYS A 11 -1.012 -10.379 -17.540 1.00 3.44 H new ATOM 184 N ARG A 12 0.159 -6.935 -17.087 1.00 62.13 N ATOM 185 CA ARG A 12 1.027 -5.806 -17.378 1.00 31.41 C ATOM 186 C ARG A 12 0.279 -4.491 -17.154 1.00 40.53 C ATOM 187 O ARG A 12 -0.095 -3.815 -18.112 1.00 12.25 O ATOM 188 CB ARG A 12 1.534 -5.858 -18.821 1.00 34.44 C ATOM 189 CG ARG A 12 2.772 -6.750 -18.935 1.00 73.01 C ATOM 190 CD ARG A 12 4.050 -5.950 -18.674 1.00 35.12 C ATOM 191 NE ARG A 12 5.204 -6.868 -18.546 1.00 53.42 N ATOM 192 CZ ARG A 12 6.457 -6.467 -18.291 1.00 72.44 C ATOM 193 NH1 ARG A 12 6.725 -5.164 -18.136 1.00 3.15 N ATOM 194 NH2 ARG A 12 7.442 -7.371 -18.192 1.00 53.25 N ATOM 0 H ARG A 12 -0.711 -6.952 -17.619 1.00 62.13 H new ATOM 0 HA ARG A 12 1.881 -5.862 -16.703 1.00 31.41 H new ATOM 0 HB2 ARG A 12 0.747 -6.237 -19.473 1.00 34.44 H new ATOM 0 HB3 ARG A 12 1.774 -4.851 -19.162 1.00 34.44 H new ATOM 0 HG2 ARG A 12 2.700 -7.571 -18.221 1.00 73.01 H new ATOM 0 HG3 ARG A 12 2.814 -7.195 -19.929 1.00 73.01 H new ATOM 0 HD2 ARG A 12 4.222 -5.248 -19.489 1.00 35.12 H new ATOM 0 HD3 ARG A 12 3.941 -5.361 -17.764 1.00 35.12 H new ATOM 0 HE ARG A 12 5.035 -7.868 -18.659 1.00 53.42 H new ATOM 0 HH11 ARG A 12 5.975 -4.477 -18.212 1.00 3.15 H new ATOM 0 HH12 ARG A 12 7.679 -4.859 -17.942 1.00 3.15 H new ATOM 0 HH21 ARG A 12 7.237 -8.363 -18.311 1.00 53.25 H new ATOM 0 HH22 ARG A 12 8.396 -7.067 -17.998 1.00 53.25 H new ATOM 208 N VAL A 13 0.084 -4.166 -15.885 1.00 34.23 N ATOM 209 CA VAL A 13 -0.613 -2.943 -15.523 1.00 61.23 C ATOM 210 C VAL A 13 0.309 -1.746 -15.764 1.00 23.24 C ATOM 211 O VAL A 13 -0.112 -0.736 -16.324 1.00 74.05 O ATOM 212 CB VAL A 13 -1.113 -3.033 -14.080 1.00 3.41 C ATOM 213 CG1 VAL A 13 -1.275 -1.639 -13.469 1.00 23.54 C ATOM 214 CG2 VAL A 13 -2.421 -3.822 -14.001 1.00 1.13 C ATOM 0 H VAL A 13 0.397 -4.729 -15.094 1.00 34.23 H new ATOM 0 HA VAL A 13 -1.494 -2.805 -16.149 1.00 61.23 H new ATOM 0 HB VAL A 13 -0.363 -3.569 -13.498 1.00 3.41 H new ATOM 0 HG11 VAL A 13 -1.631 -1.731 -12.443 1.00 23.54 H new ATOM 0 HG12 VAL A 13 -0.314 -1.125 -13.475 1.00 23.54 H new ATOM 0 HG13 VAL A 13 -1.995 -1.067 -14.054 1.00 23.54 H new ATOM 0 HG21 VAL A 13 -2.754 -3.871 -12.964 1.00 1.13 H new ATOM 0 HG22 VAL A 13 -3.182 -3.326 -14.604 1.00 1.13 H new ATOM 0 HG23 VAL A 13 -2.260 -4.832 -14.378 1.00 1.13 H new ATOM 224 N ARG A 14 1.551 -1.899 -15.327 1.00 72.41 N ATOM 225 CA ARG A 14 2.536 -0.844 -15.488 1.00 2.43 C ATOM 226 C ARG A 14 2.377 -0.172 -16.853 1.00 53.11 C ATOM 227 O ARG A 14 1.801 0.910 -16.953 1.00 12.31 O ATOM 228 CB ARG A 14 3.958 -1.394 -15.360 1.00 42.45 C ATOM 229 CG ARG A 14 4.515 -1.155 -13.955 1.00 75.42 C ATOM 230 CD ARG A 14 5.863 -0.435 -14.014 1.00 40.12 C ATOM 231 NE ARG A 14 6.961 -1.423 -14.103 1.00 3.10 N ATOM 232 CZ ARG A 14 8.260 -1.099 -14.156 1.00 25.15 C ATOM 233 NH1 ARG A 14 8.632 0.188 -14.129 1.00 11.04 N ATOM 234 NH2 ARG A 14 9.188 -2.063 -14.235 1.00 44.31 N ATOM 0 H ARG A 14 1.897 -2.738 -14.862 1.00 72.41 H new ATOM 0 HA ARG A 14 2.369 -0.112 -14.698 1.00 2.43 H new ATOM 0 HB2 ARG A 14 3.960 -2.462 -15.579 1.00 42.45 H new ATOM 0 HB3 ARG A 14 4.604 -0.917 -16.097 1.00 42.45 H new ATOM 0 HG2 ARG A 14 3.807 -0.562 -13.376 1.00 75.42 H new ATOM 0 HG3 ARG A 14 4.630 -2.108 -13.439 1.00 75.42 H new ATOM 0 HD2 ARG A 14 5.891 0.231 -14.876 1.00 40.12 H new ATOM 0 HD3 ARG A 14 5.992 0.186 -13.127 1.00 40.12 H new ATOM 0 HE ARG A 14 6.714 -2.412 -14.125 1.00 3.10 H new ATOM 0 HH11 ARG A 14 7.926 0.922 -14.068 1.00 11.04 H new ATOM 0 HH12 ARG A 14 9.621 0.434 -14.169 1.00 11.04 H new ATOM 0 HH21 ARG A 14 8.905 -3.043 -14.255 1.00 44.31 H new ATOM 0 HH22 ARG A 14 10.177 -1.817 -14.275 1.00 44.31 H new ATOM 248 N GLY A 15 2.897 -0.842 -17.871 1.00 1.32 N ATOM 249 CA GLY A 15 2.820 -0.323 -19.226 1.00 33.10 C ATOM 250 C GLY A 15 1.432 -0.560 -19.825 1.00 62.45 C ATOM 251 O GLY A 15 0.561 0.304 -19.745 1.00 41.30 O ATOM 0 H GLY A 15 3.373 -1.740 -17.785 1.00 1.32 H new ATOM 0 HA2 GLY A 15 3.042 0.744 -19.224 1.00 33.10 H new ATOM 0 HA3 GLY A 15 3.575 -0.804 -19.847 1.00 33.10 H new ATOM 255 N ALA A 16 1.270 -1.737 -20.413 1.00 52.31 N ATOM 256 CA ALA A 16 0.003 -2.099 -21.026 1.00 0.31 C ATOM 257 C ALA A 16 -0.327 -3.553 -20.683 1.00 53.22 C ATOM 258 O ALA A 16 0.494 -4.445 -20.890 1.00 10.15 O ATOM 259 CB ALA A 16 0.079 -1.858 -22.535 1.00 75.00 C ATOM 0 H ALA A 16 1.995 -2.452 -20.478 1.00 52.31 H new ATOM 0 HA ALA A 16 -0.804 -1.478 -20.637 1.00 0.31 H new ATOM 0 HB1 ALA A 16 -0.871 -2.129 -22.995 1.00 75.00 H new ATOM 0 HB2 ALA A 16 0.287 -0.805 -22.725 1.00 75.00 H new ATOM 0 HB3 ALA A 16 0.876 -2.468 -22.961 1.00 75.00 H new ATOM 265 N ILE A 17 -1.531 -3.746 -20.166 1.00 35.34 N ATOM 266 CA ILE A 17 -1.981 -5.077 -19.792 1.00 45.13 C ATOM 267 C ILE A 17 -1.484 -6.087 -20.828 1.00 74.35 C ATOM 268 O ILE A 17 -1.065 -7.188 -20.476 1.00 24.34 O ATOM 269 CB ILE A 17 -3.498 -5.094 -19.594 1.00 25.33 C ATOM 270 CG1 ILE A 17 -4.225 -5.217 -20.934 1.00 43.13 C ATOM 271 CG2 ILE A 17 -3.961 -3.871 -18.800 1.00 44.21 C ATOM 272 CD1 ILE A 17 -4.209 -3.887 -21.690 1.00 52.31 C ATOM 0 H ILE A 17 -2.209 -3.003 -19.997 1.00 35.34 H new ATOM 0 HA ILE A 17 -1.555 -5.368 -18.832 1.00 45.13 H new ATOM 0 HB ILE A 17 -3.756 -5.975 -19.007 1.00 25.33 H new ATOM 0 HG12 ILE A 17 -3.751 -5.989 -21.540 1.00 43.13 H new ATOM 0 HG13 ILE A 17 -5.255 -5.531 -20.766 1.00 43.13 H new ATOM 0 HG21 ILE A 17 -5.043 -3.908 -18.673 1.00 44.21 H new ATOM 0 HG22 ILE A 17 -3.481 -3.870 -17.821 1.00 44.21 H new ATOM 0 HG23 ILE A 17 -3.689 -2.963 -19.339 1.00 44.21 H new ATOM 0 HD11 ILE A 17 -4.732 -4.002 -22.639 1.00 52.31 H new ATOM 0 HD12 ILE A 17 -4.705 -3.123 -21.092 1.00 52.31 H new ATOM 0 HD13 ILE A 17 -3.178 -3.588 -21.878 1.00 52.31 H new ATOM 284 N CYS A 18 -1.549 -5.677 -22.087 1.00 11.25 N ATOM 285 CA CYS A 18 -1.112 -6.532 -23.176 1.00 64.44 C ATOM 286 C CYS A 18 -0.500 -5.649 -24.265 1.00 50.42 C ATOM 287 O CYS A 18 -0.732 -4.441 -24.292 1.00 44.21 O ATOM 288 CB CYS A 18 -2.257 -7.392 -23.715 1.00 42.04 C ATOM 289 SG CYS A 18 -3.780 -6.467 -24.133 1.00 65.13 S ATOM 0 H CYS A 18 -1.898 -4.763 -22.376 1.00 11.25 H new ATOM 0 HA CYS A 18 -0.360 -7.232 -22.812 1.00 64.44 H new ATOM 0 HB2 CYS A 18 -1.911 -7.916 -24.606 1.00 42.04 H new ATOM 0 HB3 CYS A 18 -2.502 -8.152 -22.973 1.00 42.04 H new ATOM 294 N HIS A 19 0.269 -6.285 -25.137 1.00 12.23 N ATOM 295 CA HIS A 19 0.915 -5.571 -26.225 1.00 24.40 C ATOM 296 C HIS A 19 -0.095 -4.642 -26.901 1.00 5.33 C ATOM 297 O HIS A 19 -1.240 -5.026 -27.131 1.00 50.13 O ATOM 298 CB HIS A 19 1.568 -6.550 -27.204 1.00 2.53 C ATOM 299 CG HIS A 19 2.285 -5.882 -28.353 1.00 1.22 C ATOM 300 ND1 HIS A 19 1.700 -4.900 -29.133 1.00 15.01 N ATOM 301 CD2 HIS A 19 3.544 -6.064 -28.844 1.00 63.24 C ATOM 302 CE1 HIS A 19 2.575 -4.517 -30.050 1.00 44.31 C ATOM 303 NE2 HIS A 19 3.718 -5.240 -29.870 1.00 11.30 N ATOM 0 H HIS A 19 0.459 -7.287 -25.112 1.00 12.23 H new ATOM 0 HA HIS A 19 1.719 -4.950 -25.831 1.00 24.40 H new ATOM 0 HB2 HIS A 19 2.277 -7.174 -26.660 1.00 2.53 H new ATOM 0 HB3 HIS A 19 0.801 -7.214 -27.604 1.00 2.53 H new ATOM 0 HD1 HIS A 19 0.755 -4.533 -29.021 1.00 15.01 H new ATOM 0 HD2 HIS A 19 4.276 -6.761 -28.463 1.00 63.24 H new ATOM 0 HE1 HIS A 19 2.412 -3.764 -30.807 1.00 44.31 H new ATOM 312 N PRO A 20 0.379 -3.404 -27.207 1.00 62.32 N ATOM 313 CA PRO A 20 -0.469 -2.417 -27.852 1.00 13.41 C ATOM 314 C PRO A 20 -0.666 -2.746 -29.333 1.00 52.10 C ATOM 315 O PRO A 20 0.262 -3.201 -30.000 1.00 54.12 O ATOM 316 CB PRO A 20 0.233 -1.088 -27.627 1.00 43.41 C ATOM 317 CG PRO A 20 1.671 -1.431 -27.274 1.00 44.21 C ATOM 318 CD PRO A 20 1.730 -2.914 -26.949 1.00 21.40 C ATOM 0 HA PRO A 20 -1.477 -2.395 -27.439 1.00 13.41 H new ATOM 0 HB2 PRO A 20 0.188 -0.466 -28.521 1.00 43.41 H new ATOM 0 HB3 PRO A 20 -0.243 -0.526 -26.824 1.00 43.41 H new ATOM 0 HG2 PRO A 20 2.335 -1.196 -28.106 1.00 44.21 H new ATOM 0 HG3 PRO A 20 2.006 -0.840 -26.422 1.00 44.21 H new ATOM 0 HD2 PRO A 20 2.463 -3.427 -27.572 1.00 21.40 H new ATOM 0 HD3 PRO A 20 2.020 -3.081 -25.912 1.00 21.40 H new ATOM 326 N VAL A 21 -1.881 -2.503 -29.804 1.00 24.01 N ATOM 327 CA VAL A 21 -2.211 -2.768 -31.194 1.00 11.11 C ATOM 328 C VAL A 21 -2.458 -4.267 -31.378 1.00 51.52 C ATOM 329 O VAL A 21 -3.517 -4.671 -31.857 1.00 45.42 O ATOM 330 CB VAL A 21 -1.108 -2.227 -32.106 1.00 73.12 C ATOM 331 CG1 VAL A 21 -1.611 -2.075 -33.543 1.00 70.32 C ATOM 332 CG2 VAL A 21 -0.558 -0.902 -31.575 1.00 21.11 C ATOM 0 H VAL A 21 -2.648 -2.126 -29.248 1.00 24.01 H new ATOM 0 HA VAL A 21 -3.129 -2.251 -31.474 1.00 11.11 H new ATOM 0 HB VAL A 21 -0.292 -2.950 -32.111 1.00 73.12 H new ATOM 0 HG11 VAL A 21 -0.808 -1.689 -34.171 1.00 70.32 H new ATOM 0 HG12 VAL A 21 -1.932 -3.046 -33.921 1.00 70.32 H new ATOM 0 HG13 VAL A 21 -2.452 -1.382 -33.563 1.00 70.32 H new ATOM 0 HG21 VAL A 21 0.224 -0.540 -32.242 1.00 21.11 H new ATOM 0 HG22 VAL A 21 -1.362 -0.168 -31.526 1.00 21.11 H new ATOM 0 HG23 VAL A 21 -0.144 -1.053 -30.578 1.00 21.11 H new ATOM 342 N PHE A 22 -1.463 -5.050 -30.988 1.00 74.02 N ATOM 343 CA PHE A 22 -1.559 -6.495 -31.104 1.00 74.34 C ATOM 344 C PHE A 22 -0.483 -7.186 -30.264 1.00 50.42 C ATOM 345 O PHE A 22 0.032 -6.605 -29.310 1.00 11.02 O ATOM 346 CB PHE A 22 -1.339 -6.841 -32.578 1.00 62.03 C ATOM 347 CG PHE A 22 0.132 -7.015 -32.963 1.00 72.12 C ATOM 348 CD1 PHE A 22 1.097 -6.338 -32.286 1.00 11.55 C ATOM 349 CD2 PHE A 22 0.474 -7.847 -33.983 1.00 71.21 C ATOM 350 CE1 PHE A 22 2.462 -6.499 -32.643 1.00 34.02 C ATOM 351 CE2 PHE A 22 1.839 -8.009 -34.340 1.00 53.34 C ATOM 352 CZ PHE A 22 2.804 -7.331 -33.663 1.00 32.13 C ATOM 0 H PHE A 22 -0.587 -4.711 -30.591 1.00 74.02 H new ATOM 0 HA PHE A 22 -2.532 -6.833 -30.747 1.00 74.34 H new ATOM 0 HB2 PHE A 22 -1.876 -7.761 -32.809 1.00 62.03 H new ATOM 0 HB3 PHE A 22 -1.775 -6.055 -33.194 1.00 62.03 H new ATOM 0 HD1 PHE A 22 0.825 -5.677 -31.476 1.00 11.55 H new ATOM 0 HD2 PHE A 22 -0.292 -8.385 -34.522 1.00 71.21 H new ATOM 0 HE1 PHE A 22 3.228 -5.961 -32.105 1.00 34.02 H new ATOM 0 HE2 PHE A 22 2.111 -8.671 -35.149 1.00 53.34 H new ATOM 0 HZ PHE A 22 3.842 -7.453 -33.935 1.00 32.13 H new ATOM 362 N CYS A 23 -0.175 -8.415 -30.650 1.00 21.24 N ATOM 363 CA CYS A 23 0.831 -9.191 -29.944 1.00 12.23 C ATOM 364 C CYS A 23 1.591 -10.037 -30.967 1.00 54.01 C ATOM 365 O CYS A 23 0.981 -10.718 -31.790 1.00 72.00 O ATOM 366 CB CYS A 23 0.211 -10.050 -28.840 1.00 73.32 C ATOM 367 SG CYS A 23 0.885 -9.753 -27.165 1.00 43.33 S ATOM 0 H CYS A 23 -0.604 -8.893 -31.442 1.00 21.24 H new ATOM 0 HA CYS A 23 1.527 -8.518 -29.442 1.00 12.23 H new ATOM 0 HB2 CYS A 23 -0.864 -9.871 -28.821 1.00 73.32 H new ATOM 0 HB3 CYS A 23 0.355 -11.100 -29.093 1.00 73.32 H new ATOM 372 N PRO A 24 2.946 -9.964 -30.880 1.00 71.43 N ATOM 373 CA PRO A 24 3.795 -10.715 -31.789 1.00 23.41 C ATOM 374 C PRO A 24 3.817 -12.200 -31.419 1.00 14.12 C ATOM 375 O PRO A 24 2.870 -12.708 -30.820 1.00 54.32 O ATOM 376 CB PRO A 24 5.162 -10.058 -31.684 1.00 54.45 C ATOM 377 CG PRO A 24 5.146 -9.267 -30.386 1.00 74.31 C ATOM 378 CD PRO A 24 3.703 -9.168 -29.919 1.00 33.35 C ATOM 0 HA PRO A 24 3.434 -10.692 -32.817 1.00 23.41 H new ATOM 0 HB2 PRO A 24 5.955 -10.806 -31.676 1.00 54.45 H new ATOM 0 HB3 PRO A 24 5.348 -9.405 -32.537 1.00 54.45 H new ATOM 0 HG2 PRO A 24 5.759 -9.760 -29.631 1.00 74.31 H new ATOM 0 HG3 PRO A 24 5.567 -8.273 -30.539 1.00 74.31 H new ATOM 0 HD2 PRO A 24 3.587 -9.555 -28.906 1.00 33.35 H new ATOM 0 HD3 PRO A 24 3.361 -8.133 -29.906 1.00 33.35 H new ATOM 386 N ARG A 25 4.907 -12.854 -31.791 1.00 21.05 N ATOM 387 CA ARG A 25 5.064 -14.270 -31.505 1.00 63.11 C ATOM 388 C ARG A 25 6.457 -14.545 -30.935 1.00 21.31 C ATOM 389 O ARG A 25 7.379 -13.754 -31.129 1.00 15.23 O ATOM 390 CB ARG A 25 4.862 -15.112 -32.766 1.00 54.04 C ATOM 391 CG ARG A 25 3.449 -15.699 -32.813 1.00 24.14 C ATOM 392 CD ARG A 25 2.696 -15.219 -34.055 1.00 3.01 C ATOM 393 NE ARG A 25 1.340 -15.810 -34.085 1.00 20.43 N ATOM 394 CZ ARG A 25 0.329 -15.334 -34.823 1.00 14.40 C ATOM 395 NH1 ARG A 25 0.514 -14.256 -35.597 1.00 1.52 N ATOM 396 NH2 ARG A 25 -0.868 -15.935 -34.787 1.00 55.24 N ATOM 0 H ARG A 25 5.690 -12.430 -32.288 1.00 21.05 H new ATOM 0 HA ARG A 25 4.306 -14.546 -30.772 1.00 63.11 H new ATOM 0 HB2 ARG A 25 5.034 -14.497 -33.650 1.00 54.04 H new ATOM 0 HB3 ARG A 25 5.595 -15.918 -32.791 1.00 54.04 H new ATOM 0 HG2 ARG A 25 3.504 -16.788 -32.815 1.00 24.14 H new ATOM 0 HG3 ARG A 25 2.901 -15.409 -31.917 1.00 24.14 H new ATOM 0 HD2 ARG A 25 2.627 -14.131 -34.051 1.00 3.01 H new ATOM 0 HD3 ARG A 25 3.244 -15.500 -34.954 1.00 3.01 H new ATOM 0 HE ARG A 25 1.164 -16.632 -33.507 1.00 20.43 H new ATOM 0 HH11 ARG A 25 1.425 -13.798 -35.624 1.00 1.52 H new ATOM 0 HH12 ARG A 25 -0.256 -13.894 -36.159 1.00 1.52 H new ATOM 0 HH21 ARG A 25 -1.009 -16.755 -34.197 1.00 55.24 H new ATOM 0 HH22 ARG A 25 -1.638 -15.572 -35.349 1.00 55.24 H new ATOM 410 N ARG A 26 6.567 -15.670 -30.243 1.00 51.11 N ATOM 411 CA ARG A 26 7.832 -16.059 -29.643 1.00 71.35 C ATOM 412 C ARG A 26 8.159 -15.150 -28.457 1.00 43.14 C ATOM 413 O ARG A 26 9.096 -15.417 -27.706 1.00 33.01 O ATOM 414 CB ARG A 26 8.970 -15.986 -30.663 1.00 63.00 C ATOM 415 CG ARG A 26 9.568 -17.371 -30.918 1.00 72.32 C ATOM 416 CD ARG A 26 9.017 -17.976 -32.211 1.00 62.22 C ATOM 417 NE ARG A 26 8.291 -19.231 -31.914 1.00 22.12 N ATOM 418 CZ ARG A 26 8.884 -20.368 -31.524 1.00 43.25 C ATOM 419 NH1 ARG A 26 10.216 -20.414 -31.383 1.00 70.40 N ATOM 420 NH2 ARG A 26 8.146 -21.458 -31.276 1.00 73.15 N ATOM 0 H ARG A 26 5.801 -16.324 -30.085 1.00 51.11 H new ATOM 0 HA ARG A 26 7.733 -17.088 -29.299 1.00 71.35 H new ATOM 0 HB2 ARG A 26 8.598 -15.569 -31.599 1.00 63.00 H new ATOM 0 HB3 ARG A 26 9.746 -15.312 -30.300 1.00 63.00 H new ATOM 0 HG2 ARG A 26 10.654 -17.296 -30.981 1.00 72.32 H new ATOM 0 HG3 ARG A 26 9.342 -18.029 -30.079 1.00 72.32 H new ATOM 0 HD2 ARG A 26 8.349 -17.266 -32.698 1.00 62.22 H new ATOM 0 HD3 ARG A 26 9.833 -18.174 -32.906 1.00 62.22 H new ATOM 0 HE ARG A 26 7.276 -19.231 -32.012 1.00 22.12 H new ATOM 0 HH11 ARG A 26 10.778 -19.584 -31.572 1.00 70.40 H new ATOM 0 HH12 ARG A 26 10.668 -21.279 -31.086 1.00 70.40 H new ATOM 0 HH21 ARG A 26 7.132 -21.423 -31.384 1.00 73.15 H new ATOM 0 HH22 ARG A 26 8.598 -22.323 -30.979 1.00 73.15 H new ATOM 434 N TYR A 27 7.370 -14.094 -28.327 1.00 33.15 N ATOM 435 CA TYR A 27 7.564 -13.144 -27.245 1.00 11.23 C ATOM 436 C TYR A 27 7.754 -13.865 -25.909 1.00 20.12 C ATOM 437 O TYR A 27 8.854 -14.317 -25.594 1.00 72.44 O ATOM 438 CB TYR A 27 6.284 -12.309 -27.182 1.00 55.40 C ATOM 439 CG TYR A 27 5.017 -13.082 -27.553 1.00 61.55 C ATOM 440 CD1 TYR A 27 4.958 -14.447 -27.354 1.00 5.22 C ATOM 441 CD2 TYR A 27 3.933 -12.416 -28.088 1.00 61.23 C ATOM 442 CE1 TYR A 27 3.767 -15.175 -27.703 1.00 75.14 C ATOM 443 CE2 TYR A 27 2.741 -13.145 -28.438 1.00 1.50 C ATOM 444 CZ TYR A 27 2.717 -14.488 -28.228 1.00 73.13 C ATOM 445 OH TYR A 27 1.591 -15.176 -28.558 1.00 51.15 O ATOM 0 H TYR A 27 6.595 -13.875 -28.953 1.00 33.15 H new ATOM 0 HA TYR A 27 8.451 -12.537 -27.423 1.00 11.23 H new ATOM 0 HB2 TYR A 27 6.172 -11.911 -26.174 1.00 55.40 H new ATOM 0 HB3 TYR A 27 6.386 -11.456 -27.852 1.00 55.40 H new ATOM 0 HD1 TYR A 27 5.806 -14.969 -26.936 1.00 5.22 H new ATOM 0 HD2 TYR A 27 3.978 -11.348 -28.244 1.00 61.23 H new ATOM 0 HE1 TYR A 27 3.708 -16.243 -27.552 1.00 75.14 H new ATOM 0 HE2 TYR A 27 1.886 -12.636 -28.858 1.00 1.50 H new ATOM 0 HH TYR A 27 0.924 -14.557 -28.920 1.00 51.15 H new ATOM 455 N LYS A 28 6.665 -13.950 -25.158 1.00 64.04 N ATOM 456 CA LYS A 28 6.698 -14.609 -23.864 1.00 4.44 C ATOM 457 C LYS A 28 5.318 -14.511 -23.211 1.00 72.24 C ATOM 458 O LYS A 28 5.005 -13.517 -22.558 1.00 72.10 O ATOM 459 CB LYS A 28 7.827 -14.040 -23.002 1.00 3.32 C ATOM 460 CG LYS A 28 9.067 -14.934 -23.063 1.00 5.23 C ATOM 461 CD LYS A 28 10.329 -14.105 -23.315 1.00 32.21 C ATOM 462 CE LYS A 28 11.007 -13.725 -21.997 1.00 42.44 C ATOM 463 NZ LYS A 28 12.046 -14.718 -21.644 1.00 11.35 N ATOM 0 H LYS A 28 5.755 -13.573 -25.422 1.00 64.04 H new ATOM 0 HA LYS A 28 6.921 -15.669 -23.982 1.00 4.44 H new ATOM 0 HB2 LYS A 28 8.080 -13.037 -23.344 1.00 3.32 H new ATOM 0 HB3 LYS A 28 7.490 -13.949 -21.969 1.00 3.32 H new ATOM 0 HG2 LYS A 28 9.170 -15.484 -22.128 1.00 5.23 H new ATOM 0 HG3 LYS A 28 8.949 -15.673 -23.856 1.00 5.23 H new ATOM 0 HD2 LYS A 28 11.023 -14.672 -23.935 1.00 32.21 H new ATOM 0 HD3 LYS A 28 10.071 -13.202 -23.869 1.00 32.21 H new ATOM 0 HE2 LYS A 28 11.456 -12.736 -22.084 1.00 42.44 H new ATOM 0 HE3 LYS A 28 10.264 -13.669 -21.202 1.00 42.44 H new ATOM 0 HZ1 LYS A 28 12.496 -14.445 -20.747 1.00 11.35 H new ATOM 0 HZ2 LYS A 28 11.609 -15.656 -21.541 1.00 11.35 H new ATOM 0 HZ3 LYS A 28 12.764 -14.751 -22.396 1.00 11.35 H new ATOM 477 N GLN A 29 4.529 -15.557 -23.411 1.00 50.34 N ATOM 478 CA GLN A 29 3.189 -15.601 -22.851 1.00 21.42 C ATOM 479 C GLN A 29 3.250 -15.521 -21.324 1.00 75.21 C ATOM 480 O GLN A 29 3.541 -16.513 -20.658 1.00 20.21 O ATOM 481 CB GLN A 29 2.447 -16.860 -23.305 1.00 14.33 C ATOM 482 CG GLN A 29 0.974 -16.806 -22.893 1.00 60.00 C ATOM 483 CD GLN A 29 0.711 -17.699 -21.679 1.00 22.30 C ATOM 484 OE1 GLN A 29 1.399 -18.677 -21.435 1.00 30.12 O ATOM 485 NE2 GLN A 29 -0.320 -17.310 -20.934 1.00 64.31 N ATOM 0 H GLN A 29 4.792 -16.380 -23.953 1.00 50.34 H new ATOM 0 HA GLN A 29 2.633 -14.739 -23.219 1.00 21.42 H new ATOM 0 HB2 GLN A 29 2.522 -16.960 -24.388 1.00 14.33 H new ATOM 0 HB3 GLN A 29 2.918 -17.741 -22.870 1.00 14.33 H new ATOM 0 HG2 GLN A 29 0.695 -15.778 -22.660 1.00 60.00 H new ATOM 0 HG3 GLN A 29 0.348 -17.125 -23.726 1.00 60.00 H new ATOM 0 HE21 GLN A 29 -0.854 -16.481 -21.195 1.00 64.31 H new ATOM 0 HE22 GLN A 29 -0.577 -17.841 -20.101 1.00 64.31 H new ATOM 494 N ILE A 30 2.969 -14.331 -20.814 1.00 43.24 N ATOM 495 CA ILE A 30 2.988 -14.108 -19.379 1.00 21.13 C ATOM 496 C ILE A 30 1.557 -13.890 -18.882 1.00 45.41 C ATOM 497 O ILE A 30 1.273 -14.068 -17.699 1.00 23.13 O ATOM 498 CB ILE A 30 3.943 -12.966 -19.026 1.00 53.41 C ATOM 499 CG1 ILE A 30 5.374 -13.296 -19.453 1.00 4.11 C ATOM 500 CG2 ILE A 30 3.854 -12.616 -17.539 1.00 61.21 C ATOM 501 CD1 ILE A 30 5.700 -14.767 -19.187 1.00 61.13 C ATOM 0 H ILE A 30 2.727 -13.511 -21.370 1.00 43.24 H new ATOM 0 HA ILE A 30 3.375 -14.986 -18.862 1.00 21.13 H new ATOM 0 HB ILE A 30 3.637 -12.081 -19.583 1.00 53.41 H new ATOM 0 HG12 ILE A 30 5.500 -13.078 -20.513 1.00 4.11 H new ATOM 0 HG13 ILE A 30 6.075 -12.661 -18.911 1.00 4.11 H new ATOM 0 HG21 ILE A 30 4.543 -11.801 -17.315 1.00 61.21 H new ATOM 0 HG22 ILE A 30 2.837 -12.307 -17.298 1.00 61.21 H new ATOM 0 HG23 ILE A 30 4.119 -13.489 -16.943 1.00 61.21 H new ATOM 0 HD11 ILE A 30 6.723 -14.975 -19.500 1.00 61.13 H new ATOM 0 HD12 ILE A 30 5.596 -14.976 -18.122 1.00 61.13 H new ATOM 0 HD13 ILE A 30 5.013 -15.399 -19.749 1.00 61.13 H new ATOM 513 N GLY A 31 0.695 -13.506 -19.812 1.00 34.35 N ATOM 514 CA GLY A 31 -0.700 -13.262 -19.483 1.00 45.51 C ATOM 515 C GLY A 31 -1.526 -13.019 -20.747 1.00 74.35 C ATOM 516 O GLY A 31 -1.041 -13.223 -21.859 1.00 52.02 O ATOM 0 H GLY A 31 0.935 -13.358 -20.792 1.00 34.35 H new ATOM 0 HA2 GLY A 31 -1.104 -14.116 -18.939 1.00 45.51 H new ATOM 0 HA3 GLY A 31 -0.776 -12.398 -18.823 1.00 45.51 H new ATOM 520 N THR A 32 -2.761 -12.588 -20.535 1.00 41.20 N ATOM 521 CA THR A 32 -3.660 -12.316 -21.644 1.00 2.32 C ATOM 522 C THR A 32 -4.696 -11.264 -21.244 1.00 52.32 C ATOM 523 O THR A 32 -5.178 -11.260 -20.112 1.00 44.12 O ATOM 524 CB THR A 32 -4.280 -13.642 -22.086 1.00 71.52 C ATOM 525 OG1 THR A 32 -4.035 -14.522 -20.992 1.00 54.01 O ATOM 526 CG2 THR A 32 -3.525 -14.281 -23.254 1.00 33.32 C ATOM 0 H THR A 32 -3.160 -12.420 -19.611 1.00 41.20 H new ATOM 0 HA THR A 32 -3.124 -11.893 -22.493 1.00 2.32 H new ATOM 0 HB THR A 32 -5.319 -13.479 -22.371 1.00 71.52 H new ATOM 0 HG1 THR A 32 -4.406 -15.406 -21.194 1.00 54.01 H new ATOM 0 HG21 THR A 32 -4.006 -15.220 -23.528 1.00 33.32 H new ATOM 0 HG22 THR A 32 -3.536 -13.604 -24.108 1.00 33.32 H new ATOM 0 HG23 THR A 32 -2.494 -14.475 -22.958 1.00 33.32 H new ATOM 534 N CYS A 33 -5.009 -10.397 -22.196 1.00 13.53 N ATOM 535 CA CYS A 33 -5.980 -9.342 -21.957 1.00 41.22 C ATOM 536 C CYS A 33 -7.003 -9.364 -23.095 1.00 20.35 C ATOM 537 O CYS A 33 -6.895 -10.173 -24.015 1.00 52.22 O ATOM 538 CB CYS A 33 -5.307 -7.974 -21.821 1.00 73.35 C ATOM 539 SG CYS A 33 -5.394 -6.925 -23.318 1.00 11.51 S ATOM 0 H CYS A 33 -4.608 -10.403 -23.134 1.00 13.53 H new ATOM 0 HA CYS A 33 -6.488 -9.520 -21.009 1.00 41.22 H new ATOM 0 HB2 CYS A 33 -5.769 -7.438 -20.992 1.00 73.35 H new ATOM 0 HB3 CYS A 33 -4.259 -8.124 -21.560 1.00 73.35 H new ATOM 544 N GLY A 34 -7.973 -8.467 -22.993 1.00 45.04 N ATOM 545 CA GLY A 34 -9.014 -8.374 -24.002 1.00 51.32 C ATOM 546 C GLY A 34 -8.411 -8.248 -25.403 1.00 32.31 C ATOM 547 O GLY A 34 -7.207 -8.425 -25.582 1.00 73.15 O ATOM 0 H GLY A 34 -8.060 -7.799 -22.227 1.00 45.04 H new ATOM 0 HA2 GLY A 34 -9.651 -9.257 -23.955 1.00 51.32 H new ATOM 0 HA3 GLY A 34 -9.648 -7.512 -23.797 1.00 51.32 H new ATOM 551 N LEU A 35 -9.276 -7.944 -26.359 1.00 40.05 N ATOM 552 CA LEU A 35 -8.844 -7.793 -27.739 1.00 1.25 C ATOM 553 C LEU A 35 -8.368 -9.146 -28.271 1.00 34.23 C ATOM 554 O LEU A 35 -7.552 -9.814 -27.638 1.00 42.11 O ATOM 555 CB LEU A 35 -7.796 -6.684 -27.853 1.00 63.21 C ATOM 556 CG LEU A 35 -8.304 -5.256 -27.644 1.00 21.35 C ATOM 557 CD1 LEU A 35 -7.145 -4.297 -27.365 1.00 61.22 C ATOM 558 CD2 LEU A 35 -9.155 -4.798 -28.829 1.00 53.22 C ATOM 0 H LEU A 35 -10.274 -7.798 -26.206 1.00 40.05 H new ATOM 0 HA LEU A 35 -9.677 -7.479 -28.367 1.00 1.25 H new ATOM 0 HB2 LEU A 35 -7.009 -6.879 -27.124 1.00 63.21 H new ATOM 0 HB3 LEU A 35 -7.338 -6.745 -28.840 1.00 63.21 H new ATOM 0 HG LEU A 35 -8.947 -5.248 -26.764 1.00 21.35 H new ATOM 0 HD11 LEU A 35 -7.534 -3.289 -27.220 1.00 61.22 H new ATOM 0 HD12 LEU A 35 -6.618 -4.615 -26.466 1.00 61.22 H new ATOM 0 HD13 LEU A 35 -6.457 -4.303 -28.210 1.00 61.22 H new ATOM 0 HD21 LEU A 35 -9.503 -3.780 -28.655 1.00 53.22 H new ATOM 0 HD22 LEU A 35 -8.556 -4.826 -29.739 1.00 53.22 H new ATOM 0 HD23 LEU A 35 -10.013 -5.461 -28.939 1.00 53.22 H new ATOM 570 N PRO A 36 -8.914 -9.520 -29.459 1.00 62.30 N ATOM 571 CA PRO A 36 -8.554 -10.782 -30.084 1.00 0.15 C ATOM 572 C PRO A 36 -7.159 -10.707 -30.708 1.00 12.41 C ATOM 573 O PRO A 36 -7.010 -10.286 -31.854 1.00 51.40 O ATOM 574 CB PRO A 36 -9.649 -11.042 -31.105 1.00 40.42 C ATOM 575 CG PRO A 36 -10.324 -9.701 -31.342 1.00 54.42 C ATOM 576 CD PRO A 36 -9.884 -8.755 -30.237 1.00 21.02 C ATOM 0 HA PRO A 36 -8.492 -11.603 -29.369 1.00 0.15 H new ATOM 0 HB2 PRO A 36 -9.233 -11.439 -32.031 1.00 40.42 H new ATOM 0 HB3 PRO A 36 -10.362 -11.778 -30.734 1.00 40.42 H new ATOM 0 HG2 PRO A 36 -10.048 -9.302 -32.318 1.00 54.42 H new ATOM 0 HG3 PRO A 36 -11.408 -9.814 -31.339 1.00 54.42 H new ATOM 0 HD2 PRO A 36 -9.437 -7.849 -30.646 1.00 21.02 H new ATOM 0 HD3 PRO A 36 -10.729 -8.444 -29.622 1.00 21.02 H new ATOM 584 N GLY A 37 -6.173 -11.121 -29.927 1.00 22.34 N ATOM 585 CA GLY A 37 -4.795 -11.106 -30.389 1.00 33.34 C ATOM 586 C GLY A 37 -3.923 -10.232 -29.485 1.00 33.32 C ATOM 587 O GLY A 37 -2.775 -9.941 -29.817 1.00 73.20 O ATOM 0 H GLY A 37 -6.300 -11.469 -28.977 1.00 22.34 H new ATOM 0 HA2 GLY A 37 -4.402 -12.123 -30.406 1.00 33.34 H new ATOM 0 HA3 GLY A 37 -4.755 -10.731 -31.412 1.00 33.34 H new ATOM 591 N THR A 38 -4.502 -9.838 -28.360 1.00 23.31 N ATOM 592 CA THR A 38 -3.792 -9.003 -27.406 1.00 23.42 C ATOM 593 C THR A 38 -3.513 -9.783 -26.119 1.00 42.12 C ATOM 594 O THR A 38 -4.394 -9.927 -25.273 1.00 62.11 O ATOM 595 CB THR A 38 -4.617 -7.735 -27.181 1.00 35.20 C ATOM 596 OG1 THR A 38 -5.359 -7.585 -28.389 1.00 5.22 O ATOM 597 CG2 THR A 38 -3.751 -6.476 -27.116 1.00 42.03 C ATOM 0 H THR A 38 -5.454 -10.082 -28.088 1.00 23.31 H new ATOM 0 HA THR A 38 -2.815 -8.708 -27.789 1.00 23.42 H new ATOM 0 HB THR A 38 -5.186 -7.831 -26.256 1.00 35.20 H new ATOM 0 HG1 THR A 38 -5.135 -6.727 -28.806 1.00 5.22 H new ATOM 0 HG21 THR A 38 -4.386 -5.605 -26.955 1.00 42.03 H new ATOM 0 HG22 THR A 38 -3.041 -6.565 -26.293 1.00 42.03 H new ATOM 0 HG23 THR A 38 -3.207 -6.360 -28.053 1.00 42.03 H new ATOM 605 N LYS A 39 -2.283 -10.265 -26.012 1.00 75.33 N ATOM 606 CA LYS A 39 -1.877 -11.027 -24.843 1.00 53.51 C ATOM 607 C LYS A 39 -0.747 -10.286 -24.125 1.00 54.10 C ATOM 608 O LYS A 39 -0.212 -9.309 -24.646 1.00 4.34 O ATOM 609 CB LYS A 39 -1.520 -12.462 -25.236 1.00 0.53 C ATOM 610 CG LYS A 39 -0.470 -12.480 -26.348 1.00 62.23 C ATOM 611 CD LYS A 39 0.941 -12.339 -25.773 1.00 71.11 C ATOM 612 CE LYS A 39 1.301 -13.544 -24.901 1.00 53.14 C ATOM 613 NZ LYS A 39 0.579 -14.751 -25.362 1.00 61.05 N ATOM 0 H LYS A 39 -1.555 -10.143 -26.716 1.00 75.33 H new ATOM 0 HA LYS A 39 -2.703 -11.111 -24.137 1.00 53.51 H new ATOM 0 HB2 LYS A 39 -1.142 -12.998 -24.365 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.416 -12.986 -25.569 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -0.546 -13.411 -26.910 1.00 62.23 H new ATOM 0 HG3 LYS A 39 -0.664 -11.668 -27.049 1.00 62.23 H new ATOM 0 HD2 LYS A 39 1.661 -12.246 -26.586 1.00 71.11 H new ATOM 0 HD3 LYS A 39 1.007 -11.425 -25.182 1.00 71.11 H new ATOM 0 HE2 LYS A 39 2.376 -13.719 -24.939 1.00 53.14 H new ATOM 0 HE3 LYS A 39 1.048 -13.337 -23.861 1.00 53.14 H new ATOM 0 HZ1 LYS A 39 1.141 -15.597 -25.141 1.00 61.05 H new ATOM 0 HZ2 LYS A 39 -0.341 -14.811 -24.880 1.00 61.05 H new ATOM 0 HZ3 LYS A 39 0.428 -14.694 -26.389 1.00 61.05 H new ATOM 627 N CYS A 40 -0.419 -10.780 -22.940 1.00 45.43 N ATOM 628 CA CYS A 40 0.638 -10.177 -22.145 1.00 50.14 C ATOM 629 C CYS A 40 1.977 -10.751 -22.612 1.00 22.33 C ATOM 630 O CYS A 40 2.478 -11.715 -22.034 1.00 70.04 O ATOM 631 CB CYS A 40 0.414 -10.395 -20.648 1.00 33.32 C ATOM 632 SG CYS A 40 0.887 -8.981 -19.587 1.00 32.42 S ATOM 0 H CYS A 40 -0.866 -11.590 -22.511 1.00 45.43 H new ATOM 0 HA CYS A 40 0.636 -9.097 -22.292 1.00 50.14 H new ATOM 0 HB2 CYS A 40 -0.640 -10.619 -20.482 1.00 33.32 H new ATOM 0 HB3 CYS A 40 0.980 -11.272 -20.334 1.00 33.32 H new ATOM 637 N CYS A 41 2.519 -10.135 -23.652 1.00 30.11 N ATOM 638 CA CYS A 41 3.790 -10.573 -24.202 1.00 64.13 C ATOM 639 C CYS A 41 4.856 -9.541 -23.829 1.00 65.11 C ATOM 640 O CYS A 41 4.580 -8.343 -23.794 1.00 22.04 O ATOM 641 CB CYS A 41 3.708 -10.787 -25.715 1.00 63.20 C ATOM 642 SG CYS A 41 2.494 -9.723 -26.576 1.00 12.11 S ATOM 0 H CYS A 41 2.101 -9.336 -24.128 1.00 30.11 H new ATOM 0 HA CYS A 41 4.058 -11.541 -23.778 1.00 64.13 H new ATOM 0 HB2 CYS A 41 4.694 -10.612 -26.146 1.00 63.20 H new ATOM 0 HB3 CYS A 41 3.456 -11.830 -25.907 1.00 63.20 H new ATOM 647 N LYS A 42 6.052 -10.044 -23.560 1.00 45.30 N ATOM 648 CA LYS A 42 7.161 -9.180 -23.191 1.00 23.33 C ATOM 649 C LYS A 42 7.943 -8.796 -24.448 1.00 42.43 C ATOM 650 O LYS A 42 8.741 -9.584 -24.953 1.00 74.34 O ATOM 651 CB LYS A 42 8.020 -9.843 -22.111 1.00 52.24 C ATOM 652 CG LYS A 42 9.040 -8.856 -21.540 1.00 30.11 C ATOM 653 CD LYS A 42 10.403 -9.023 -22.215 1.00 74.43 C ATOM 654 CE LYS A 42 11.488 -9.349 -21.187 1.00 51.41 C ATOM 655 NZ LYS A 42 11.500 -8.335 -20.109 1.00 22.25 N ATOM 0 H LYS A 42 6.277 -11.038 -23.590 1.00 45.30 H new ATOM 0 HA LYS A 42 6.792 -8.254 -22.749 1.00 23.33 H new ATOM 0 HB2 LYS A 42 7.381 -10.215 -21.310 1.00 52.24 H new ATOM 0 HB3 LYS A 42 8.538 -10.705 -22.532 1.00 52.24 H new ATOM 0 HG2 LYS A 42 8.683 -7.836 -21.682 1.00 30.11 H new ATOM 0 HG3 LYS A 42 9.141 -9.012 -20.466 1.00 30.11 H new ATOM 0 HD2 LYS A 42 10.350 -9.819 -22.958 1.00 74.43 H new ATOM 0 HD3 LYS A 42 10.664 -8.108 -22.747 1.00 74.43 H new ATOM 0 HE2 LYS A 42 11.311 -10.337 -20.763 1.00 51.41 H new ATOM 0 HE3 LYS A 42 12.462 -9.381 -21.675 1.00 51.41 H new ATOM 0 HZ1 LYS A 42 12.476 -8.190 -19.779 1.00 22.25 H new ATOM 0 HZ2 LYS A 42 11.121 -7.437 -20.472 1.00 22.25 H new ATOM 0 HZ3 LYS A 42 10.912 -8.664 -19.317 1.00 22.25 H new ATOM 669 N LYS A 43 7.687 -7.583 -24.918 1.00 25.33 N ATOM 670 CA LYS A 43 8.357 -7.084 -26.107 1.00 24.34 C ATOM 671 C LYS A 43 8.149 -5.572 -26.207 1.00 42.12 C ATOM 672 O LYS A 43 7.473 -5.094 -27.117 1.00 1.12 O ATOM 673 CB LYS A 43 7.893 -7.853 -27.346 1.00 2.25 C ATOM 674 CG LYS A 43 8.620 -7.362 -28.599 1.00 61.23 C ATOM 675 CD LYS A 43 10.046 -7.915 -28.658 1.00 54.21 C ATOM 676 CE LYS A 43 10.068 -9.309 -29.288 1.00 33.02 C ATOM 677 NZ LYS A 43 11.457 -9.718 -29.592 1.00 60.40 N ATOM 0 H LYS A 43 7.025 -6.932 -24.497 1.00 25.33 H new ATOM 0 HA LYS A 43 9.431 -7.254 -26.039 1.00 24.34 H new ATOM 0 HB2 LYS A 43 8.078 -8.918 -27.208 1.00 2.25 H new ATOM 0 HB3 LYS A 43 6.817 -7.730 -27.473 1.00 2.25 H new ATOM 0 HG2 LYS A 43 8.069 -7.671 -29.488 1.00 61.23 H new ATOM 0 HG3 LYS A 43 8.648 -6.272 -28.604 1.00 61.23 H new ATOM 0 HD2 LYS A 43 10.678 -7.241 -29.236 1.00 54.21 H new ATOM 0 HD3 LYS A 43 10.464 -7.960 -27.652 1.00 54.21 H new ATOM 0 HE2 LYS A 43 9.611 -10.029 -28.609 1.00 33.02 H new ATOM 0 HE3 LYS A 43 9.474 -9.311 -30.202 1.00 33.02 H new ATOM 0 HZ1 LYS A 43 11.454 -10.666 -30.019 1.00 60.40 H new ATOM 0 HZ2 LYS A 43 11.881 -9.040 -30.257 1.00 60.40 H new ATOM 0 HZ3 LYS A 43 12.014 -9.736 -28.714 1.00 60.40 H new ATOM 691 N PRO A 44 8.759 -4.842 -25.235 1.00 15.11 N ATOM 692 CA PRO A 44 8.647 -3.394 -25.205 1.00 54.44 C ATOM 693 C PRO A 44 9.524 -2.754 -26.284 1.00 14.33 C ATOM 694 O PRO A 44 10.649 -3.192 -26.514 1.00 64.31 O ATOM 695 CB PRO A 44 9.053 -2.996 -23.796 1.00 24.22 C ATOM 696 CG PRO A 44 9.820 -4.182 -23.233 1.00 70.13 C ATOM 697 CD PRO A 44 9.567 -5.374 -24.142 1.00 1.00 C ATOM 0 HA PRO A 44 7.638 -3.046 -25.427 1.00 54.44 H new ATOM 0 HB2 PRO A 44 9.673 -2.099 -23.807 1.00 24.22 H new ATOM 0 HB3 PRO A 44 8.178 -2.771 -23.186 1.00 24.22 H new ATOM 0 HG2 PRO A 44 10.886 -3.959 -23.184 1.00 70.13 H new ATOM 0 HG3 PRO A 44 9.493 -4.401 -22.217 1.00 70.13 H new ATOM 0 HD2 PRO A 44 10.502 -5.797 -24.510 1.00 1.00 H new ATOM 0 HD3 PRO A 44 9.043 -6.171 -23.614 1.00 1.00 H new TER 705 PRO A 44