USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=12 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= 0.0394 USER MOD Set 1.2: A 39 LYS NZ :NH3+ 175:sc= -1.4! (180deg=-2.05!) USER MOD Set 2.1: A 5 THR OG1 : rot 31:sc= 0.864 USER MOD Set 2.2: A 10 TYR OH : rot 180:sc= 0.927 USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.113 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -2.56! C(o=-2.6!,f=-2.8!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 73:sc= 0.102 USER MOD Single : A 19 HIS : no HE2:sc= -15.7! C(o=-16!,f=-23!) USER MOD Single : A 28 LYS NZ :NH3+ -166:sc= 0.581 (180deg=0.47) USER MOD Single : A 29 GLN : amide:sc= -0.259 K(o=-0.26,f=-2.5!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0791 USER MOD Single : A 38 THR OG1 : rot -150:sc= -0.944 USER MOD Single : A 42 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.00997) USER MOD Single : A 43 LYS NZ :NH3+ 166:sc= -0.055 (180deg=-0.434) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.325 0.000 0.000 1.00 11.00 N ATOM 2 CA GLY A 1 2.073 0.000 -1.246 1.00 3.05 C ATOM 3 C GLY A 1 1.182 -0.408 -2.421 1.00 3.34 C ATOM 4 O GLY A 1 -0.036 -0.503 -2.277 1.00 43.41 O ATOM 0 H1 GLY A 1 1.480 0.900 0.498 1.00 11.00 H new ATOM 0 H2 GLY A 1 0.311 -0.113 -0.204 1.00 11.00 H new ATOM 0 H3 GLY A 1 1.648 -0.787 0.599 1.00 11.00 H new ATOM 0 HA2 GLY A 1 2.486 0.992 -1.426 1.00 3.05 H new ATOM 0 HA3 GLY A 1 2.916 -0.687 -1.168 1.00 3.05 H new ATOM 8 N ILE A 2 1.824 -0.638 -3.556 1.00 62.05 N ATOM 9 CA ILE A 2 1.105 -1.033 -4.756 1.00 22.43 C ATOM 10 C ILE A 2 1.480 -2.472 -5.119 1.00 11.41 C ATOM 11 O ILE A 2 2.644 -2.765 -5.386 1.00 42.24 O ATOM 12 CB ILE A 2 1.352 -0.030 -5.884 1.00 1.22 C ATOM 13 CG1 ILE A 2 1.339 1.405 -5.354 1.00 1.44 C ATOM 14 CG2 ILE A 2 0.351 -0.229 -7.024 1.00 0.14 C ATOM 15 CD1 ILE A 2 1.686 2.402 -6.461 1.00 51.23 C ATOM 0 H ILE A 2 2.834 -0.559 -3.671 1.00 62.05 H new ATOM 0 HA ILE A 2 0.030 -1.018 -4.578 1.00 22.43 H new ATOM 0 HB ILE A 2 2.346 -0.214 -6.293 1.00 1.22 H new ATOM 0 HG12 ILE A 2 0.355 1.637 -4.946 1.00 1.44 H new ATOM 0 HG13 ILE A 2 2.053 1.501 -4.536 1.00 1.44 H new ATOM 0 HG21 ILE A 2 0.549 0.497 -7.813 1.00 0.14 H new ATOM 0 HG22 ILE A 2 0.452 -1.237 -7.425 1.00 0.14 H new ATOM 0 HG23 ILE A 2 -0.662 -0.088 -6.647 1.00 0.14 H new ATOM 0 HD11 ILE A 2 1.670 3.414 -6.057 1.00 51.23 H new ATOM 0 HD12 ILE A 2 2.680 2.182 -6.850 1.00 51.23 H new ATOM 0 HD13 ILE A 2 0.956 2.321 -7.266 1.00 51.23 H new ATOM 27 N ILE A 3 0.471 -3.331 -5.117 1.00 2.42 N ATOM 28 CA ILE A 3 0.680 -4.731 -5.443 1.00 22.12 C ATOM 29 C ILE A 3 0.881 -4.874 -6.953 1.00 20.32 C ATOM 30 O ILE A 3 0.820 -3.889 -7.687 1.00 32.31 O ATOM 31 CB ILE A 3 -0.462 -5.586 -4.890 1.00 71.05 C ATOM 32 CG1 ILE A 3 -1.802 -5.173 -5.503 1.00 41.12 C ATOM 33 CG2 ILE A 3 -0.492 -5.539 -3.361 1.00 73.25 C ATOM 34 CD1 ILE A 3 -2.734 -6.378 -5.646 1.00 52.42 C ATOM 0 H ILE A 3 -0.493 -3.084 -4.895 1.00 2.42 H new ATOM 0 HA ILE A 3 1.586 -5.103 -4.964 1.00 22.12 H new ATOM 0 HB ILE A 3 -0.283 -6.622 -5.176 1.00 71.05 H new ATOM 0 HG12 ILE A 3 -2.274 -4.416 -4.877 1.00 41.12 H new ATOM 0 HG13 ILE A 3 -1.635 -4.720 -6.480 1.00 41.12 H new ATOM 0 HG21 ILE A 3 -1.313 -6.155 -2.994 1.00 73.25 H new ATOM 0 HG22 ILE A 3 0.451 -5.918 -2.967 1.00 73.25 H new ATOM 0 HG23 ILE A 3 -0.635 -4.510 -3.031 1.00 73.25 H new ATOM 0 HD11 ILE A 3 -3.679 -6.057 -6.084 1.00 52.42 H new ATOM 0 HD12 ILE A 3 -2.269 -7.123 -6.292 1.00 52.42 H new ATOM 0 HD13 ILE A 3 -2.919 -6.814 -4.664 1.00 52.42 H new ATOM 46 N ASN A 4 1.117 -6.109 -7.372 1.00 13.13 N ATOM 47 CA ASN A 4 1.327 -6.394 -8.781 1.00 11.20 C ATOM 48 C ASN A 4 1.312 -7.908 -8.999 1.00 20.15 C ATOM 49 O ASN A 4 2.366 -8.535 -9.098 1.00 13.10 O ATOM 50 CB ASN A 4 2.681 -5.861 -9.255 1.00 33.45 C ATOM 51 CG ASN A 4 2.609 -4.361 -9.546 1.00 34.14 C ATOM 52 OD1 ASN A 4 1.740 -3.881 -10.255 1.00 72.10 O ATOM 53 ND2 ASN A 4 3.568 -3.650 -8.960 1.00 14.30 N ATOM 0 H ASN A 4 1.167 -6.923 -6.760 1.00 13.13 H new ATOM 0 HA ASN A 4 0.531 -5.909 -9.345 1.00 11.20 H new ATOM 0 HB2 ASN A 4 3.437 -6.051 -8.494 1.00 33.45 H new ATOM 0 HB3 ASN A 4 2.992 -6.395 -10.153 1.00 33.45 H new ATOM 0 HD21 ASN A 4 3.607 -2.639 -9.092 1.00 14.30 H new ATOM 0 HD22 ASN A 4 4.265 -4.115 -8.379 1.00 14.30 H new ATOM 60 N THR A 5 0.106 -8.452 -9.066 1.00 71.30 N ATOM 61 CA THR A 5 -0.060 -9.881 -9.270 1.00 31.41 C ATOM 62 C THR A 5 -0.628 -10.159 -10.663 1.00 43.23 C ATOM 63 O THR A 5 -1.656 -10.820 -10.798 1.00 52.12 O ATOM 64 CB THR A 5 -0.936 -10.422 -8.138 1.00 53.22 C ATOM 65 OG1 THR A 5 -2.092 -9.589 -8.166 1.00 2.55 O ATOM 66 CG2 THR A 5 -0.329 -10.171 -6.756 1.00 63.15 C ATOM 0 H THR A 5 -0.766 -7.929 -8.983 1.00 71.30 H new ATOM 0 HA THR A 5 0.898 -10.399 -9.235 1.00 31.41 H new ATOM 0 HB THR A 5 -1.089 -11.492 -8.278 1.00 53.22 H new ATOM 0 HG1 THR A 5 -2.257 -9.289 -9.084 1.00 2.55 H new ATOM 0 HG21 THR A 5 -0.990 -10.574 -5.989 1.00 63.15 H new ATOM 0 HG22 THR A 5 0.643 -10.660 -6.691 1.00 63.15 H new ATOM 0 HG23 THR A 5 -0.206 -9.099 -6.602 1.00 63.15 H new ATOM 74 N LEU A 6 0.067 -9.640 -11.665 1.00 5.44 N ATOM 75 CA LEU A 6 -0.354 -9.823 -13.043 1.00 34.11 C ATOM 76 C LEU A 6 -0.878 -11.249 -13.226 1.00 22.10 C ATOM 77 O LEU A 6 -0.227 -12.210 -12.818 1.00 71.15 O ATOM 78 CB LEU A 6 0.778 -9.456 -14.003 1.00 45.24 C ATOM 79 CG LEU A 6 1.896 -10.491 -14.150 1.00 10.45 C ATOM 80 CD1 LEU A 6 1.401 -11.730 -14.897 1.00 33.44 C ATOM 81 CD2 LEU A 6 3.129 -9.876 -14.814 1.00 3.40 C ATOM 0 H LEU A 6 0.920 -9.092 -11.549 1.00 5.44 H new ATOM 0 HA LEU A 6 -1.175 -9.148 -13.283 1.00 34.11 H new ATOM 0 HB2 LEU A 6 0.348 -9.273 -14.988 1.00 45.24 H new ATOM 0 HB3 LEU A 6 1.221 -8.517 -13.669 1.00 45.24 H new ATOM 0 HG LEU A 6 2.195 -10.814 -13.153 1.00 10.45 H new ATOM 0 HD11 LEU A 6 2.215 -12.449 -14.988 1.00 33.44 H new ATOM 0 HD12 LEU A 6 0.577 -12.182 -14.346 1.00 33.44 H new ATOM 0 HD13 LEU A 6 1.058 -11.443 -15.891 1.00 33.44 H new ATOM 0 HD21 LEU A 6 3.908 -10.633 -14.906 1.00 3.40 H new ATOM 0 HD22 LEU A 6 2.863 -9.507 -15.804 1.00 3.40 H new ATOM 0 HD23 LEU A 6 3.496 -9.050 -14.205 1.00 3.40 H new ATOM 93 N GLN A 7 -2.049 -11.341 -13.839 1.00 64.43 N ATOM 94 CA GLN A 7 -2.667 -12.634 -14.081 1.00 41.23 C ATOM 95 C GLN A 7 -2.881 -12.847 -15.581 1.00 63.42 C ATOM 96 O GLN A 7 -2.345 -13.792 -16.160 1.00 14.32 O ATOM 97 CB GLN A 7 -3.985 -12.763 -13.316 1.00 31.03 C ATOM 98 CG GLN A 7 -4.108 -14.142 -12.663 1.00 44.44 C ATOM 99 CD GLN A 7 -3.731 -14.082 -11.182 1.00 34.45 C ATOM 100 OE1 GLN A 7 -2.610 -14.359 -10.788 1.00 35.55 O ATOM 101 NE2 GLN A 7 -4.728 -13.707 -10.385 1.00 10.40 N ATOM 0 H GLN A 7 -2.586 -10.542 -14.175 1.00 64.43 H new ATOM 0 HA GLN A 7 -1.995 -13.410 -13.715 1.00 41.23 H new ATOM 0 HB2 GLN A 7 -4.043 -11.988 -12.551 1.00 31.03 H new ATOM 0 HB3 GLN A 7 -4.822 -12.603 -13.996 1.00 31.03 H new ATOM 0 HG2 GLN A 7 -5.129 -14.508 -12.768 1.00 44.44 H new ATOM 0 HG3 GLN A 7 -3.461 -14.852 -13.178 1.00 44.44 H new ATOM 0 HE21 GLN A 7 -5.643 -13.489 -10.780 1.00 10.40 H new ATOM 0 HE22 GLN A 7 -4.578 -13.637 -9.379 1.00 10.40 H new ATOM 110 N LYS A 8 -3.664 -11.955 -16.168 1.00 13.42 N ATOM 111 CA LYS A 8 -3.956 -12.033 -17.589 1.00 65.52 C ATOM 112 C LYS A 8 -4.897 -10.891 -17.977 1.00 24.13 C ATOM 113 O LYS A 8 -4.456 -9.871 -18.505 1.00 31.15 O ATOM 114 CB LYS A 8 -4.491 -13.421 -17.950 1.00 42.42 C ATOM 115 CG LYS A 8 -5.500 -13.907 -16.908 1.00 61.21 C ATOM 116 CD LYS A 8 -5.170 -15.328 -16.447 1.00 22.21 C ATOM 117 CE LYS A 8 -5.579 -15.540 -14.988 1.00 71.11 C ATOM 118 NZ LYS A 8 -6.611 -16.596 -14.888 1.00 33.14 N ATOM 0 H LYS A 8 -4.106 -11.173 -15.685 1.00 13.42 H new ATOM 0 HA LYS A 8 -3.044 -11.906 -18.172 1.00 65.52 H new ATOM 0 HB2 LYS A 8 -4.964 -13.389 -18.932 1.00 42.42 H new ATOM 0 HB3 LYS A 8 -3.664 -14.127 -18.018 1.00 42.42 H new ATOM 0 HG2 LYS A 8 -5.497 -13.233 -16.051 1.00 61.21 H new ATOM 0 HG3 LYS A 8 -6.505 -13.882 -17.330 1.00 61.21 H new ATOM 0 HD2 LYS A 8 -5.686 -16.049 -17.081 1.00 22.21 H new ATOM 0 HD3 LYS A 8 -4.101 -15.512 -16.559 1.00 22.21 H new ATOM 0 HE2 LYS A 8 -4.707 -15.818 -14.396 1.00 71.11 H new ATOM 0 HE3 LYS A 8 -5.962 -14.608 -14.572 1.00 71.11 H new ATOM 0 HZ1 LYS A 8 -6.878 -16.728 -13.891 1.00 33.14 H new ATOM 0 HZ2 LYS A 8 -7.449 -16.316 -15.436 1.00 33.14 H new ATOM 0 HZ3 LYS A 8 -6.233 -17.488 -15.266 1.00 33.14 H new ATOM 132 N TYR A 9 -6.175 -11.101 -17.700 1.00 12.52 N ATOM 133 CA TYR A 9 -7.182 -10.101 -18.013 1.00 13.02 C ATOM 134 C TYR A 9 -6.667 -8.691 -17.715 1.00 30.42 C ATOM 135 O TYR A 9 -7.105 -7.723 -18.333 1.00 52.25 O ATOM 136 CB TYR A 9 -8.372 -10.400 -17.098 1.00 61.14 C ATOM 137 CG TYR A 9 -8.130 -10.052 -15.629 1.00 1.35 C ATOM 138 CD1 TYR A 9 -7.019 -10.546 -14.976 1.00 45.10 C ATOM 139 CD2 TYR A 9 -9.023 -9.243 -14.955 1.00 23.31 C ATOM 140 CE1 TYR A 9 -6.791 -10.218 -13.593 1.00 3.15 C ATOM 141 CE2 TYR A 9 -8.795 -8.915 -13.571 1.00 61.34 C ATOM 142 CZ TYR A 9 -7.690 -9.419 -12.958 1.00 51.25 C ATOM 143 OH TYR A 9 -7.475 -9.109 -11.652 1.00 20.12 O ATOM 0 H TYR A 9 -6.537 -11.948 -17.262 1.00 12.52 H new ATOM 0 HA TYR A 9 -7.446 -10.141 -19.070 1.00 13.02 H new ATOM 0 HB2 TYR A 9 -9.240 -9.844 -17.454 1.00 61.14 H new ATOM 0 HB3 TYR A 9 -8.618 -11.459 -17.174 1.00 61.14 H new ATOM 0 HD1 TYR A 9 -6.320 -11.179 -15.503 1.00 45.10 H new ATOM 0 HD2 TYR A 9 -9.893 -8.856 -15.465 1.00 23.31 H new ATOM 0 HE1 TYR A 9 -5.925 -10.598 -13.071 1.00 3.15 H new ATOM 0 HE2 TYR A 9 -9.486 -8.283 -13.032 1.00 61.34 H new ATOM 0 HH TYR A 9 -6.740 -8.464 -11.586 1.00 20.12 H new ATOM 153 N TYR A 10 -5.744 -8.621 -16.767 1.00 62.51 N ATOM 154 CA TYR A 10 -5.164 -7.347 -16.380 1.00 12.44 C ATOM 155 C TYR A 10 -3.675 -7.496 -16.060 1.00 14.23 C ATOM 156 O TYR A 10 -3.065 -6.592 -15.491 1.00 15.32 O ATOM 157 CB TYR A 10 -5.905 -6.914 -15.113 1.00 30.43 C ATOM 158 CG TYR A 10 -5.223 -7.349 -13.814 1.00 43.20 C ATOM 159 CD1 TYR A 10 -4.557 -8.556 -13.755 1.00 20.52 C ATOM 160 CD2 TYR A 10 -5.273 -6.533 -12.702 1.00 22.31 C ATOM 161 CE1 TYR A 10 -3.915 -8.965 -12.533 1.00 23.45 C ATOM 162 CE2 TYR A 10 -4.631 -6.942 -11.480 1.00 25.24 C ATOM 163 CZ TYR A 10 -3.983 -8.138 -11.455 1.00 72.03 C ATOM 164 OH TYR A 10 -3.377 -8.524 -10.301 1.00 24.31 O ATOM 0 H TYR A 10 -5.384 -9.427 -16.256 1.00 62.51 H new ATOM 0 HA TYR A 10 -5.258 -6.622 -17.188 1.00 12.44 H new ATOM 0 HB2 TYR A 10 -6.002 -5.828 -15.114 1.00 30.43 H new ATOM 0 HB3 TYR A 10 -6.914 -7.325 -15.137 1.00 30.43 H new ATOM 0 HD1 TYR A 10 -4.517 -9.194 -14.626 1.00 20.52 H new ATOM 0 HD2 TYR A 10 -5.794 -5.588 -12.749 1.00 22.31 H new ATOM 0 HE1 TYR A 10 -3.391 -9.907 -12.473 1.00 23.45 H new ATOM 0 HE2 TYR A 10 -4.663 -6.313 -10.602 1.00 25.24 H new ATOM 0 HH TYR A 10 -3.507 -7.834 -9.617 1.00 24.31 H new ATOM 174 N CYS A 11 -3.133 -8.644 -16.439 1.00 54.43 N ATOM 175 CA CYS A 11 -1.728 -8.923 -16.200 1.00 44.31 C ATOM 176 C CYS A 11 -0.928 -7.652 -16.497 1.00 33.32 C ATOM 177 O CYS A 11 -0.872 -7.203 -17.640 1.00 64.35 O ATOM 178 CB CYS A 11 -1.238 -10.112 -17.029 1.00 40.21 C ATOM 179 SG CYS A 11 0.464 -9.944 -17.681 1.00 31.24 S ATOM 0 H CYS A 11 -3.642 -9.392 -16.910 1.00 54.43 H new ATOM 0 HA CYS A 11 -1.584 -9.207 -15.158 1.00 44.31 H new ATOM 0 HB2 CYS A 11 -1.290 -11.011 -16.415 1.00 40.21 H new ATOM 0 HB3 CYS A 11 -1.920 -10.259 -17.867 1.00 40.21 H new ATOM 184 N ARG A 12 -0.331 -7.109 -15.447 1.00 5.13 N ATOM 185 CA ARG A 12 0.463 -5.899 -15.580 1.00 40.04 C ATOM 186 C ARG A 12 -0.447 -4.670 -15.633 1.00 31.32 C ATOM 187 O ARG A 12 -1.517 -4.711 -16.239 1.00 22.23 O ATOM 188 CB ARG A 12 1.324 -5.942 -16.845 1.00 12.15 C ATOM 189 CG ARG A 12 2.503 -4.972 -16.738 1.00 73.42 C ATOM 190 CD ARG A 12 3.831 -5.698 -16.963 1.00 1.33 C ATOM 191 NE ARG A 12 4.359 -5.382 -18.309 1.00 10.03 N ATOM 192 CZ ARG A 12 5.520 -5.847 -18.788 1.00 64.33 C ATOM 193 NH1 ARG A 12 6.282 -6.652 -18.035 1.00 3.23 N ATOM 194 NH2 ARG A 12 5.920 -5.508 -20.022 1.00 21.24 N ATOM 0 H ARG A 12 -0.381 -7.484 -14.500 1.00 5.13 H new ATOM 0 HA ARG A 12 1.117 -5.834 -14.710 1.00 40.04 H new ATOM 0 HB2 ARG A 12 1.695 -6.955 -17.003 1.00 12.15 H new ATOM 0 HB3 ARG A 12 0.716 -5.686 -17.712 1.00 12.15 H new ATOM 0 HG2 ARG A 12 2.391 -4.175 -17.473 1.00 73.42 H new ATOM 0 HG3 ARG A 12 2.504 -4.501 -15.755 1.00 73.42 H new ATOM 0 HD2 ARG A 12 4.552 -5.400 -16.201 1.00 1.33 H new ATOM 0 HD3 ARG A 12 3.688 -6.774 -16.863 1.00 1.33 H new ATOM 0 HE ARG A 12 3.804 -4.772 -18.909 1.00 10.03 H new ATOM 0 HH11 ARG A 12 5.978 -6.911 -17.096 1.00 3.23 H new ATOM 0 HH12 ARG A 12 7.166 -7.006 -18.400 1.00 3.23 H new ATOM 0 HH21 ARG A 12 5.340 -4.896 -20.596 1.00 21.24 H new ATOM 0 HH22 ARG A 12 6.804 -5.862 -20.387 1.00 21.24 H new ATOM 208 N VAL A 13 0.011 -3.606 -14.990 1.00 31.31 N ATOM 209 CA VAL A 13 -0.749 -2.368 -14.956 1.00 23.03 C ATOM 210 C VAL A 13 0.203 -1.186 -15.150 1.00 13.44 C ATOM 211 O VAL A 13 0.684 -0.606 -14.178 1.00 11.55 O ATOM 212 CB VAL A 13 -1.552 -2.282 -13.656 1.00 64.40 C ATOM 213 CG1 VAL A 13 -2.904 -2.983 -13.800 1.00 21.41 C ATOM 214 CG2 VAL A 13 -0.757 -2.858 -12.482 1.00 74.40 C ATOM 0 H VAL A 13 0.899 -3.576 -14.489 1.00 31.31 H new ATOM 0 HA VAL A 13 -1.472 -2.341 -15.771 1.00 23.03 H new ATOM 0 HB VAL A 13 -1.742 -1.229 -13.447 1.00 64.40 H new ATOM 0 HG11 VAL A 13 -3.455 -2.907 -12.862 1.00 21.41 H new ATOM 0 HG12 VAL A 13 -3.477 -2.508 -14.597 1.00 21.41 H new ATOM 0 HG13 VAL A 13 -2.745 -4.033 -14.044 1.00 21.41 H new ATOM 0 HG21 VAL A 13 -1.350 -2.785 -11.570 1.00 74.40 H new ATOM 0 HG22 VAL A 13 -0.523 -3.904 -12.680 1.00 74.40 H new ATOM 0 HG23 VAL A 13 0.169 -2.296 -12.359 1.00 74.40 H new ATOM 224 N ARG A 14 0.446 -0.863 -16.412 1.00 35.54 N ATOM 225 CA ARG A 14 1.331 0.239 -16.745 1.00 52.35 C ATOM 226 C ARG A 14 0.954 0.829 -18.106 1.00 0.20 C ATOM 227 O ARG A 14 -0.189 0.708 -18.544 1.00 62.53 O ATOM 228 CB ARG A 14 2.790 -0.218 -16.782 1.00 44.21 C ATOM 229 CG ARG A 14 3.699 0.794 -16.081 1.00 25.41 C ATOM 230 CD ARG A 14 4.481 0.132 -14.944 1.00 44.22 C ATOM 231 NE ARG A 14 5.715 0.901 -14.664 1.00 14.10 N ATOM 232 CZ ARG A 14 5.746 2.038 -13.956 1.00 3.13 C ATOM 233 NH1 ARG A 14 4.613 2.545 -13.452 1.00 1.33 N ATOM 234 NH2 ARG A 14 6.911 2.668 -13.751 1.00 43.04 N ATOM 0 H ARG A 14 0.045 -1.346 -17.216 1.00 35.54 H new ATOM 0 HA ARG A 14 1.220 0.999 -15.972 1.00 52.35 H new ATOM 0 HB2 ARG A 14 2.883 -1.191 -16.299 1.00 44.21 H new ATOM 0 HB3 ARG A 14 3.109 -0.344 -17.817 1.00 44.21 H new ATOM 0 HG2 ARG A 14 4.393 1.225 -16.802 1.00 25.41 H new ATOM 0 HG3 ARG A 14 3.100 1.614 -15.686 1.00 25.41 H new ATOM 0 HD2 ARG A 14 3.863 0.081 -14.048 1.00 44.22 H new ATOM 0 HD3 ARG A 14 4.735 -0.893 -15.215 1.00 44.22 H new ATOM 0 HE ARG A 14 6.596 0.543 -15.033 1.00 14.10 H new ATOM 0 HH11 ARG A 14 3.726 2.065 -13.607 1.00 1.33 H new ATOM 0 HH12 ARG A 14 4.637 3.411 -12.913 1.00 1.33 H new ATOM 0 HH21 ARG A 14 7.774 2.282 -14.134 1.00 43.04 H new ATOM 0 HH22 ARG A 14 6.935 3.534 -13.212 1.00 43.04 H new ATOM 248 N GLY A 15 1.937 1.456 -18.736 1.00 73.22 N ATOM 249 CA GLY A 15 1.723 2.065 -20.038 1.00 34.11 C ATOM 250 C GLY A 15 0.871 1.162 -20.932 1.00 73.04 C ATOM 251 O GLY A 15 0.171 1.645 -21.821 1.00 34.10 O ATOM 0 H GLY A 15 2.883 1.555 -18.369 1.00 73.22 H new ATOM 0 HA2 GLY A 15 1.231 3.030 -19.916 1.00 34.11 H new ATOM 0 HA3 GLY A 15 2.684 2.255 -20.517 1.00 34.11 H new ATOM 255 N ALA A 16 0.958 -0.133 -20.666 1.00 64.04 N ATOM 256 CA ALA A 16 0.204 -1.108 -21.436 1.00 43.21 C ATOM 257 C ALA A 16 0.355 -2.487 -20.791 1.00 73.12 C ATOM 258 O ALA A 16 1.465 -3.001 -20.669 1.00 24.33 O ATOM 259 CB ALA A 16 0.680 -1.089 -22.890 1.00 62.01 C ATOM 0 H ALA A 16 1.539 -0.530 -19.928 1.00 64.04 H new ATOM 0 HA ALA A 16 -0.857 -0.859 -21.437 1.00 43.21 H new ATOM 0 HB1 ALA A 16 0.115 -1.820 -23.468 1.00 62.01 H new ATOM 0 HB2 ALA A 16 0.525 -0.096 -23.311 1.00 62.01 H new ATOM 0 HB3 ALA A 16 1.741 -1.338 -22.929 1.00 62.01 H new ATOM 265 N ILE A 17 -0.779 -3.047 -20.396 1.00 12.01 N ATOM 266 CA ILE A 17 -0.788 -4.357 -19.767 1.00 4.33 C ATOM 267 C ILE A 17 -0.348 -5.410 -20.785 1.00 45.04 C ATOM 268 O ILE A 17 0.282 -6.403 -20.424 1.00 43.03 O ATOM 269 CB ILE A 17 -2.154 -4.641 -19.139 1.00 42.13 C ATOM 270 CG1 ILE A 17 -3.076 -5.352 -20.132 1.00 41.42 C ATOM 271 CG2 ILE A 17 -2.782 -3.359 -18.590 1.00 53.40 C ATOM 272 CD1 ILE A 17 -4.545 -5.157 -19.752 1.00 51.21 C ATOM 0 H ILE A 17 -1.698 -2.617 -20.499 1.00 12.01 H new ATOM 0 HA ILE A 17 -0.073 -4.390 -18.945 1.00 4.33 H new ATOM 0 HB ILE A 17 -2.009 -5.315 -18.295 1.00 42.13 H new ATOM 0 HG12 ILE A 17 -2.902 -4.966 -21.136 1.00 41.42 H new ATOM 0 HG13 ILE A 17 -2.841 -6.416 -20.155 1.00 41.42 H new ATOM 0 HG21 ILE A 17 -3.752 -3.589 -18.149 1.00 53.40 H new ATOM 0 HG22 ILE A 17 -2.130 -2.931 -17.829 1.00 53.40 H new ATOM 0 HG23 ILE A 17 -2.912 -2.642 -19.400 1.00 53.40 H new ATOM 0 HD11 ILE A 17 -5.179 -5.672 -20.474 1.00 51.21 H new ATOM 0 HD12 ILE A 17 -4.721 -5.566 -18.757 1.00 51.21 H new ATOM 0 HD13 ILE A 17 -4.783 -4.093 -19.754 1.00 51.21 H new ATOM 284 N CYS A 18 -0.697 -5.157 -22.038 1.00 65.43 N ATOM 285 CA CYS A 18 -0.345 -6.071 -23.112 1.00 34.52 C ATOM 286 C CYS A 18 0.264 -5.258 -24.255 1.00 61.03 C ATOM 287 O CYS A 18 0.112 -4.038 -24.304 1.00 74.52 O ATOM 288 CB CYS A 18 -1.552 -6.891 -23.574 1.00 41.12 C ATOM 289 SG CYS A 18 -2.375 -7.856 -22.255 1.00 55.41 S ATOM 0 H CYS A 18 -1.220 -4.333 -22.334 1.00 65.43 H new ATOM 0 HA CYS A 18 0.387 -6.794 -22.753 1.00 34.52 H new ATOM 0 HB2 CYS A 18 -2.282 -6.216 -24.021 1.00 41.12 H new ATOM 0 HB3 CYS A 18 -1.229 -7.576 -24.358 1.00 41.12 H new ATOM 294 N HIS A 19 0.942 -5.966 -25.147 1.00 13.01 N ATOM 295 CA HIS A 19 1.575 -5.325 -26.287 1.00 10.12 C ATOM 296 C HIS A 19 0.594 -4.345 -26.935 1.00 25.14 C ATOM 297 O HIS A 19 -0.584 -4.656 -27.096 1.00 75.40 O ATOM 298 CB HIS A 19 2.107 -6.369 -27.271 1.00 2.44 C ATOM 299 CG HIS A 19 2.804 -5.779 -28.474 1.00 75.31 C ATOM 300 ND1 HIS A 19 2.252 -4.765 -29.238 1.00 33.44 N ATOM 301 CD2 HIS A 19 4.011 -6.071 -29.036 1.00 64.15 C ATOM 302 CE1 HIS A 19 3.097 -4.469 -30.213 1.00 45.03 C ATOM 303 NE2 HIS A 19 4.187 -5.280 -30.087 1.00 42.43 N ATOM 0 H HIS A 19 1.067 -6.977 -25.103 1.00 13.01 H new ATOM 0 HA HIS A 19 2.440 -4.752 -25.953 1.00 10.12 H new ATOM 0 HB2 HIS A 19 2.801 -7.026 -26.748 1.00 2.44 H new ATOM 0 HB3 HIS A 19 1.277 -6.988 -27.612 1.00 2.44 H new ATOM 0 HD1 HIS A 19 1.348 -4.321 -29.077 1.00 33.44 H new ATOM 0 HD2 HIS A 19 4.706 -6.819 -28.685 1.00 64.15 H new ATOM 0 HE1 HIS A 19 2.950 -3.718 -30.975 1.00 45.03 H new ATOM 312 N PRO A 20 1.132 -3.150 -27.298 1.00 1.24 N ATOM 313 CA PRO A 20 0.318 -2.122 -27.924 1.00 70.42 C ATOM 314 C PRO A 20 0.022 -2.472 -29.384 1.00 51.21 C ATOM 315 O PRO A 20 0.882 -3.000 -30.086 1.00 63.44 O ATOM 316 CB PRO A 20 1.118 -0.839 -27.771 1.00 53.11 C ATOM 317 CG PRO A 20 2.547 -1.270 -27.483 1.00 34.00 C ATOM 318 CD PRO A 20 2.524 -2.746 -27.122 1.00 22.31 C ATOM 0 HA PRO A 20 -0.663 -2.021 -27.460 1.00 70.42 H new ATOM 0 HB2 PRO A 20 1.067 -0.237 -28.678 1.00 53.11 H new ATOM 0 HB3 PRO A 20 0.724 -0.227 -26.960 1.00 53.11 H new ATOM 0 HG2 PRO A 20 3.180 -1.100 -28.354 1.00 34.00 H new ATOM 0 HG3 PRO A 20 2.965 -0.683 -26.665 1.00 34.00 H new ATOM 0 HD2 PRO A 20 3.188 -3.322 -27.767 1.00 22.31 H new ATOM 0 HD3 PRO A 20 2.857 -2.908 -26.097 1.00 22.31 H new ATOM 326 N VAL A 21 -1.198 -2.162 -29.798 1.00 32.35 N ATOM 327 CA VAL A 21 -1.619 -2.437 -31.161 1.00 44.21 C ATOM 328 C VAL A 21 -1.987 -3.916 -31.288 1.00 74.24 C ATOM 329 O VAL A 21 -3.098 -4.250 -31.699 1.00 42.32 O ATOM 330 CB VAL A 21 -0.526 -2.007 -32.142 1.00 51.41 C ATOM 331 CG1 VAL A 21 -1.092 -1.838 -33.554 1.00 31.15 C ATOM 332 CG2 VAL A 21 0.160 -0.723 -31.670 1.00 25.52 C ATOM 0 H VAL A 21 -1.909 -1.723 -29.213 1.00 32.35 H new ATOM 0 HA VAL A 21 -2.508 -1.858 -31.410 1.00 44.21 H new ATOM 0 HB VAL A 21 0.225 -2.796 -32.174 1.00 51.41 H new ATOM 0 HG11 VAL A 21 -0.295 -1.532 -34.231 1.00 31.15 H new ATOM 0 HG12 VAL A 21 -1.513 -2.785 -33.893 1.00 31.15 H new ATOM 0 HG13 VAL A 21 -1.872 -1.077 -33.545 1.00 31.15 H new ATOM 0 HG21 VAL A 21 0.932 -0.439 -32.385 1.00 25.52 H new ATOM 0 HG22 VAL A 21 -0.577 0.077 -31.595 1.00 25.52 H new ATOM 0 HG23 VAL A 21 0.614 -0.891 -30.693 1.00 25.52 H new ATOM 342 N PHE A 22 -1.035 -4.764 -30.928 1.00 41.23 N ATOM 343 CA PHE A 22 -1.246 -6.200 -30.997 1.00 43.21 C ATOM 344 C PHE A 22 -0.181 -6.949 -30.194 1.00 21.43 C ATOM 345 O PHE A 22 0.483 -6.365 -29.339 1.00 44.44 O ATOM 346 CB PHE A 22 -1.131 -6.599 -32.470 1.00 12.43 C ATOM 347 CG PHE A 22 0.300 -6.892 -32.925 1.00 74.34 C ATOM 348 CD1 PHE A 22 1.347 -6.276 -32.316 1.00 4.31 C ATOM 349 CD2 PHE A 22 0.523 -7.770 -33.940 1.00 5.20 C ATOM 350 CE1 PHE A 22 2.675 -6.548 -32.739 1.00 22.21 C ATOM 351 CE2 PHE A 22 1.851 -8.042 -34.363 1.00 24.30 C ATOM 352 CZ PHE A 22 2.899 -7.426 -33.753 1.00 42.35 C ATOM 0 H PHE A 22 -0.115 -4.484 -30.587 1.00 41.23 H new ATOM 0 HA PHE A 22 -2.222 -6.453 -30.582 1.00 43.21 H new ATOM 0 HB2 PHE A 22 -1.745 -7.482 -32.646 1.00 12.43 H new ATOM 0 HB3 PHE A 22 -1.540 -5.798 -33.086 1.00 12.43 H new ATOM 0 HD1 PHE A 22 1.169 -5.579 -31.510 1.00 4.31 H new ATOM 0 HD2 PHE A 22 -0.309 -8.260 -34.424 1.00 5.20 H new ATOM 0 HE1 PHE A 22 3.507 -6.058 -32.255 1.00 22.21 H new ATOM 0 HE2 PHE A 22 2.029 -8.738 -35.169 1.00 24.30 H new ATOM 0 HZ PHE A 22 3.909 -7.634 -34.074 1.00 42.35 H new ATOM 362 N CYS A 23 -0.052 -8.233 -30.496 1.00 44.22 N ATOM 363 CA CYS A 23 0.921 -9.068 -29.813 1.00 21.51 C ATOM 364 C CYS A 23 1.567 -9.996 -30.844 1.00 53.25 C ATOM 365 O CYS A 23 0.870 -10.656 -31.613 1.00 54.24 O ATOM 366 CB CYS A 23 0.286 -9.850 -28.661 1.00 74.24 C ATOM 367 SG CYS A 23 1.163 -9.709 -27.062 1.00 12.34 S ATOM 0 H CYS A 23 -0.605 -8.715 -31.204 1.00 44.22 H new ATOM 0 HA CYS A 23 1.688 -8.440 -29.360 1.00 21.51 H new ATOM 0 HB2 CYS A 23 -0.740 -9.505 -28.528 1.00 74.24 H new ATOM 0 HB3 CYS A 23 0.235 -10.903 -28.940 1.00 74.24 H new ATOM 372 N PRO A 24 2.926 -10.017 -30.827 1.00 45.54 N ATOM 373 CA PRO A 24 3.674 -10.852 -31.752 1.00 11.12 C ATOM 374 C PRO A 24 3.612 -12.323 -31.335 1.00 13.32 C ATOM 375 O PRO A 24 2.648 -12.752 -30.703 1.00 74.42 O ATOM 376 CB PRO A 24 5.086 -10.289 -31.737 1.00 31.52 C ATOM 377 CG PRO A 24 5.192 -9.462 -30.466 1.00 34.42 C ATOM 378 CD PRO A 24 3.785 -9.248 -29.931 1.00 22.12 C ATOM 0 HA PRO A 24 3.263 -10.834 -32.762 1.00 11.12 H new ATOM 0 HB2 PRO A 24 5.826 -11.090 -31.745 1.00 31.52 H new ATOM 0 HB3 PRO A 24 5.271 -9.675 -32.619 1.00 31.52 H new ATOM 0 HG2 PRO A 24 5.808 -9.975 -29.727 1.00 34.42 H new ATOM 0 HG3 PRO A 24 5.672 -8.505 -30.672 1.00 34.42 H new ATOM 0 HD2 PRO A 24 3.696 -9.596 -28.902 1.00 22.12 H new ATOM 0 HD3 PRO A 24 3.516 -8.192 -29.935 1.00 22.12 H new ATOM 386 N ARG A 25 4.653 -13.054 -31.705 1.00 35.10 N ATOM 387 CA ARG A 25 4.728 -14.468 -31.377 1.00 44.31 C ATOM 388 C ARG A 25 6.120 -14.815 -30.846 1.00 25.41 C ATOM 389 O ARG A 25 7.091 -14.116 -31.132 1.00 53.25 O ATOM 390 CB ARG A 25 4.426 -15.334 -32.602 1.00 4.05 C ATOM 391 CG ARG A 25 2.984 -15.843 -32.571 1.00 13.42 C ATOM 392 CD ARG A 25 2.180 -15.283 -33.746 1.00 52.31 C ATOM 393 NE ARG A 25 2.479 -16.051 -34.975 1.00 52.44 N ATOM 394 CZ ARG A 25 1.869 -15.852 -36.152 1.00 21.31 C ATOM 395 NH1 ARG A 25 0.924 -14.910 -36.266 1.00 54.21 N ATOM 396 NH2 ARG A 25 2.205 -16.597 -37.215 1.00 11.45 N ATOM 0 H ARG A 25 5.451 -12.694 -32.228 1.00 35.10 H new ATOM 0 HA ARG A 25 3.981 -14.672 -30.610 1.00 44.31 H new ATOM 0 HB2 ARG A 25 4.592 -14.755 -33.511 1.00 4.05 H new ATOM 0 HB3 ARG A 25 5.113 -16.179 -32.633 1.00 4.05 H new ATOM 0 HG2 ARG A 25 2.978 -16.932 -32.608 1.00 13.42 H new ATOM 0 HG3 ARG A 25 2.512 -15.553 -31.632 1.00 13.42 H new ATOM 0 HD2 ARG A 25 1.114 -15.335 -33.525 1.00 52.31 H new ATOM 0 HD3 ARG A 25 2.424 -14.231 -33.896 1.00 52.31 H new ATOM 0 HE ARG A 25 3.194 -16.777 -34.923 1.00 52.44 H new ATOM 0 HH11 ARG A 25 0.668 -14.344 -35.457 1.00 54.21 H new ATOM 0 HH12 ARG A 25 0.460 -14.759 -37.162 1.00 54.21 H new ATOM 0 HH21 ARG A 25 2.924 -17.315 -37.128 1.00 11.45 H new ATOM 0 HH22 ARG A 25 1.741 -16.446 -38.111 1.00 11.45 H new ATOM 410 N ARG A 26 6.174 -15.896 -30.081 1.00 42.01 N ATOM 411 CA ARG A 26 7.431 -16.345 -29.507 1.00 43.12 C ATOM 412 C ARG A 26 7.824 -15.454 -28.327 1.00 22.11 C ATOM 413 O ARG A 26 8.703 -15.809 -27.543 1.00 11.44 O ATOM 414 CB ARG A 26 8.552 -16.323 -30.549 1.00 55.41 C ATOM 415 CG ARG A 26 9.252 -17.680 -30.630 1.00 22.41 C ATOM 416 CD ARG A 26 8.279 -18.774 -31.075 1.00 41.14 C ATOM 417 NE ARG A 26 8.838 -19.508 -32.233 1.00 13.50 N ATOM 418 CZ ARG A 26 9.748 -20.486 -32.134 1.00 52.00 C ATOM 419 NH1 ARG A 26 10.208 -20.854 -30.931 1.00 34.25 N ATOM 420 NH2 ARG A 26 10.198 -21.096 -33.239 1.00 23.32 N ATOM 0 H ARG A 26 5.367 -16.474 -29.845 1.00 42.01 H new ATOM 0 HA ARG A 26 7.291 -17.370 -29.163 1.00 43.12 H new ATOM 0 HB2 ARG A 26 8.141 -16.063 -31.525 1.00 55.41 H new ATOM 0 HB3 ARG A 26 9.277 -15.551 -30.292 1.00 55.41 H new ATOM 0 HG2 ARG A 26 10.085 -17.622 -31.331 1.00 22.41 H new ATOM 0 HG3 ARG A 26 9.671 -17.935 -29.657 1.00 22.41 H new ATOM 0 HD2 ARG A 26 8.093 -19.464 -30.252 1.00 41.14 H new ATOM 0 HD3 ARG A 26 7.319 -18.332 -31.343 1.00 41.14 H new ATOM 0 HE ARG A 26 8.510 -19.253 -33.164 1.00 13.50 H new ATOM 0 HH11 ARG A 26 9.865 -20.390 -30.090 1.00 34.25 H new ATOM 0 HH12 ARG A 26 10.901 -21.599 -30.856 1.00 34.25 H new ATOM 0 HH21 ARG A 26 9.848 -20.816 -34.155 1.00 23.32 H new ATOM 0 HH22 ARG A 26 10.891 -21.841 -33.164 1.00 23.32 H new ATOM 434 N TYR A 27 7.154 -14.315 -28.238 1.00 11.31 N ATOM 435 CA TYR A 27 7.422 -13.370 -27.166 1.00 60.55 C ATOM 436 C TYR A 27 7.620 -14.095 -25.834 1.00 32.24 C ATOM 437 O TYR A 27 8.718 -14.559 -25.532 1.00 45.11 O ATOM 438 CB TYR A 27 6.182 -12.479 -27.070 1.00 21.43 C ATOM 439 CG TYR A 27 4.877 -13.186 -27.442 1.00 23.21 C ATOM 440 CD1 TYR A 27 4.755 -14.549 -27.262 1.00 62.12 C ATOM 441 CD2 TYR A 27 3.822 -12.461 -27.957 1.00 41.12 C ATOM 442 CE1 TYR A 27 3.527 -15.214 -27.612 1.00 61.35 C ATOM 443 CE2 TYR A 27 2.594 -13.126 -28.307 1.00 60.15 C ATOM 444 CZ TYR A 27 2.507 -14.470 -28.118 1.00 21.11 C ATOM 445 OH TYR A 27 1.347 -15.098 -28.449 1.00 22.33 O ATOM 0 H TYR A 27 6.426 -14.024 -28.890 1.00 11.31 H new ATOM 0 HA TYR A 27 8.329 -12.802 -27.372 1.00 60.55 H new ATOM 0 HB2 TYR A 27 6.099 -12.098 -26.052 1.00 21.43 H new ATOM 0 HB3 TYR A 27 6.315 -11.617 -27.724 1.00 21.43 H new ATOM 0 HD1 TYR A 27 5.581 -15.117 -26.859 1.00 62.12 H new ATOM 0 HD2 TYR A 27 3.917 -11.394 -28.098 1.00 41.12 H new ATOM 0 HE1 TYR A 27 3.418 -16.280 -27.476 1.00 61.35 H new ATOM 0 HE2 TYR A 27 1.761 -12.570 -28.711 1.00 60.15 H new ATOM 0 HH TYR A 27 0.707 -14.442 -28.796 1.00 22.33 H new ATOM 455 N LYS A 28 6.539 -14.170 -25.071 1.00 72.22 N ATOM 456 CA LYS A 28 6.580 -14.831 -23.778 1.00 13.45 C ATOM 457 C LYS A 28 5.311 -14.487 -22.994 1.00 5.42 C ATOM 458 O LYS A 28 5.362 -13.730 -22.025 1.00 60.13 O ATOM 459 CB LYS A 28 7.873 -14.482 -23.038 1.00 41.54 C ATOM 460 CG LYS A 28 8.899 -15.609 -23.166 1.00 62.25 C ATOM 461 CD LYS A 28 10.310 -15.048 -23.357 1.00 12.12 C ATOM 462 CE LYS A 28 11.153 -15.972 -24.238 1.00 2.23 C ATOM 463 NZ LYS A 28 11.494 -15.303 -25.513 1.00 41.31 N ATOM 0 H LYS A 28 5.629 -13.784 -25.324 1.00 72.22 H new ATOM 0 HA LYS A 28 6.595 -15.914 -23.904 1.00 13.45 H new ATOM 0 HB2 LYS A 28 8.289 -13.559 -23.441 1.00 41.54 H new ATOM 0 HB3 LYS A 28 7.656 -14.301 -21.985 1.00 41.54 H new ATOM 0 HG2 LYS A 28 8.870 -16.235 -22.274 1.00 62.25 H new ATOM 0 HG3 LYS A 28 8.640 -16.247 -24.011 1.00 62.25 H new ATOM 0 HD2 LYS A 28 10.253 -14.059 -23.811 1.00 12.12 H new ATOM 0 HD3 LYS A 28 10.791 -14.926 -22.387 1.00 12.12 H new ATOM 0 HE2 LYS A 28 12.066 -16.253 -23.712 1.00 2.23 H new ATOM 0 HE3 LYS A 28 10.605 -16.893 -24.439 1.00 2.23 H new ATOM 0 HZ1 LYS A 28 11.854 -16.007 -26.189 1.00 41.31 H new ATOM 0 HZ2 LYS A 28 10.644 -14.849 -25.905 1.00 41.31 H new ATOM 0 HZ3 LYS A 28 12.224 -14.582 -25.342 1.00 41.31 H new ATOM 477 N GLN A 29 4.204 -15.059 -23.442 1.00 52.22 N ATOM 478 CA GLN A 29 2.925 -14.822 -22.795 1.00 35.20 C ATOM 479 C GLN A 29 3.109 -14.711 -21.280 1.00 55.22 C ATOM 480 O GLN A 29 3.711 -15.585 -20.659 1.00 2.54 O ATOM 481 CB GLN A 29 1.921 -15.922 -23.146 1.00 32.32 C ATOM 482 CG GLN A 29 0.572 -15.669 -22.470 1.00 74.42 C ATOM 483 CD GLN A 29 0.368 -16.613 -21.283 1.00 14.52 C ATOM 484 OE1 GLN A 29 1.237 -17.384 -20.913 1.00 64.23 O ATOM 485 NE2 GLN A 29 -0.827 -16.508 -20.708 1.00 0.34 N ATOM 0 H GLN A 29 4.166 -15.686 -24.245 1.00 52.22 H new ATOM 0 HA GLN A 29 2.523 -13.878 -23.163 1.00 35.20 H new ATOM 0 HB2 GLN A 29 1.788 -15.966 -24.227 1.00 32.32 H new ATOM 0 HB3 GLN A 29 2.313 -16.890 -22.833 1.00 32.32 H new ATOM 0 HG2 GLN A 29 0.520 -14.635 -22.130 1.00 74.42 H new ATOM 0 HG3 GLN A 29 -0.232 -15.808 -23.192 1.00 74.42 H new ATOM 0 HE21 GLN A 29 -1.509 -15.841 -21.068 1.00 0.34 H new ATOM 0 HE22 GLN A 29 -1.061 -17.094 -19.907 1.00 0.34 H new ATOM 494 N ILE A 30 2.578 -13.629 -20.730 1.00 2.42 N ATOM 495 CA ILE A 30 2.676 -13.392 -19.300 1.00 5.45 C ATOM 496 C ILE A 30 1.287 -13.075 -18.743 1.00 31.42 C ATOM 497 O ILE A 30 1.143 -12.768 -17.560 1.00 62.14 O ATOM 498 CB ILE A 30 3.717 -12.309 -19.006 1.00 65.50 C ATOM 499 CG1 ILE A 30 5.124 -12.788 -19.373 1.00 11.25 C ATOM 500 CG2 ILE A 30 3.631 -11.846 -17.550 1.00 51.25 C ATOM 501 CD1 ILE A 30 5.806 -11.804 -20.325 1.00 65.44 C ATOM 0 H ILE A 30 2.079 -12.907 -21.249 1.00 2.42 H new ATOM 0 HA ILE A 30 3.028 -14.288 -18.789 1.00 5.45 H new ATOM 0 HB ILE A 30 3.497 -11.444 -19.632 1.00 65.50 H new ATOM 0 HG12 ILE A 30 5.722 -12.899 -18.468 1.00 11.25 H new ATOM 0 HG13 ILE A 30 5.067 -13.771 -19.840 1.00 11.25 H new ATOM 0 HG21 ILE A 30 4.381 -11.077 -17.368 1.00 51.25 H new ATOM 0 HG22 ILE A 30 2.639 -11.439 -17.356 1.00 51.25 H new ATOM 0 HG23 ILE A 30 3.811 -12.693 -16.888 1.00 51.25 H new ATOM 0 HD11 ILE A 30 6.804 -12.167 -20.570 1.00 65.44 H new ATOM 0 HD12 ILE A 30 5.218 -11.714 -21.238 1.00 65.44 H new ATOM 0 HD13 ILE A 30 5.883 -10.828 -19.846 1.00 65.44 H new ATOM 513 N GLY A 31 0.299 -13.162 -19.621 1.00 52.42 N ATOM 514 CA GLY A 31 -1.074 -12.888 -19.232 1.00 73.42 C ATOM 515 C GLY A 31 -1.836 -12.191 -20.361 1.00 63.04 C ATOM 516 O GLY A 31 -1.479 -11.085 -20.764 1.00 54.14 O ATOM 0 H GLY A 31 0.422 -13.418 -20.601 1.00 52.42 H new ATOM 0 HA2 GLY A 31 -1.575 -13.821 -18.972 1.00 73.42 H new ATOM 0 HA3 GLY A 31 -1.085 -12.261 -18.340 1.00 73.42 H new ATOM 520 N THR A 32 -2.870 -12.867 -20.840 1.00 10.31 N ATOM 521 CA THR A 32 -3.685 -12.326 -21.915 1.00 3.23 C ATOM 522 C THR A 32 -4.778 -11.416 -21.350 1.00 24.45 C ATOM 523 O THR A 32 -5.419 -11.754 -20.356 1.00 22.23 O ATOM 524 CB THR A 32 -4.232 -13.499 -22.730 1.00 20.34 C ATOM 525 OG1 THR A 32 -4.655 -14.438 -21.745 1.00 72.30 O ATOM 526 CG2 THR A 32 -3.136 -14.237 -23.502 1.00 35.31 C ATOM 0 H THR A 32 -3.162 -13.784 -20.504 1.00 10.31 H new ATOM 0 HA THR A 32 -3.094 -11.697 -22.581 1.00 3.23 H new ATOM 0 HB THR A 32 -4.986 -13.136 -23.428 1.00 20.34 H new ATOM 0 HG1 THR A 32 -5.026 -15.231 -22.186 1.00 72.30 H new ATOM 0 HG21 THR A 32 -3.578 -15.060 -24.063 1.00 35.31 H new ATOM 0 HG22 THR A 32 -2.649 -13.547 -24.192 1.00 35.31 H new ATOM 0 HG23 THR A 32 -2.399 -14.630 -22.801 1.00 35.31 H new ATOM 534 N CYS A 33 -4.956 -10.280 -22.007 1.00 73.44 N ATOM 535 CA CYS A 33 -5.961 -9.320 -21.583 1.00 45.21 C ATOM 536 C CYS A 33 -7.181 -9.466 -22.494 1.00 63.15 C ATOM 537 O CYS A 33 -7.067 -9.962 -23.614 1.00 74.23 O ATOM 538 CB CYS A 33 -5.414 -7.891 -21.587 1.00 4.15 C ATOM 539 SG CYS A 33 -4.354 -7.478 -23.020 1.00 65.41 S ATOM 0 H CYS A 33 -4.421 -10.002 -22.830 1.00 73.44 H new ATOM 0 HA CYS A 33 -6.252 -9.526 -20.553 1.00 45.21 H new ATOM 0 HB2 CYS A 33 -6.253 -7.196 -21.562 1.00 4.15 H new ATOM 0 HB3 CYS A 33 -4.842 -7.734 -20.673 1.00 4.15 H new ATOM 544 N GLY A 34 -8.319 -9.025 -21.981 1.00 35.23 N ATOM 545 CA GLY A 34 -9.559 -9.101 -22.734 1.00 55.23 C ATOM 546 C GLY A 34 -9.311 -8.860 -24.225 1.00 22.42 C ATOM 547 O GLY A 34 -9.809 -9.603 -25.069 1.00 34.43 O ATOM 0 H GLY A 34 -8.409 -8.613 -21.052 1.00 35.23 H new ATOM 0 HA2 GLY A 34 -10.016 -10.080 -22.591 1.00 55.23 H new ATOM 0 HA3 GLY A 34 -10.265 -8.362 -22.355 1.00 55.23 H new ATOM 551 N LEU A 35 -8.540 -7.819 -24.503 1.00 61.40 N ATOM 552 CA LEU A 35 -8.219 -7.472 -25.877 1.00 10.31 C ATOM 553 C LEU A 35 -7.972 -8.752 -26.678 1.00 11.41 C ATOM 554 O LEU A 35 -7.085 -9.536 -26.344 1.00 14.10 O ATOM 555 CB LEU A 35 -7.052 -6.484 -25.921 1.00 5.22 C ATOM 556 CG LEU A 35 -7.428 -5.001 -25.955 1.00 33.32 C ATOM 557 CD1 LEU A 35 -6.600 -4.202 -24.947 1.00 50.11 C ATOM 558 CD2 LEU A 35 -7.307 -4.437 -27.372 1.00 33.21 C ATOM 0 H LEU A 35 -8.128 -7.205 -23.800 1.00 61.40 H new ATOM 0 HA LEU A 35 -9.059 -6.959 -26.346 1.00 10.31 H new ATOM 0 HB2 LEU A 35 -6.421 -6.658 -25.049 1.00 5.22 H new ATOM 0 HB3 LEU A 35 -6.448 -6.705 -26.801 1.00 5.22 H new ATOM 0 HG LEU A 35 -8.473 -4.907 -25.659 1.00 33.32 H new ATOM 0 HD11 LEU A 35 -6.887 -3.151 -24.992 1.00 50.11 H new ATOM 0 HD12 LEU A 35 -6.781 -4.585 -23.943 1.00 50.11 H new ATOM 0 HD13 LEU A 35 -5.541 -4.299 -25.187 1.00 50.11 H new ATOM 0 HD21 LEU A 35 -7.580 -3.382 -27.368 1.00 33.21 H new ATOM 0 HD22 LEU A 35 -6.280 -4.545 -27.720 1.00 33.21 H new ATOM 0 HD23 LEU A 35 -7.975 -4.982 -28.039 1.00 33.21 H new ATOM 570 N PRO A 36 -8.793 -8.928 -27.747 1.00 55.25 N ATOM 571 CA PRO A 36 -8.673 -10.099 -28.599 1.00 20.02 C ATOM 572 C PRO A 36 -7.450 -9.990 -29.512 1.00 12.30 C ATOM 573 O PRO A 36 -7.535 -9.431 -30.605 1.00 21.15 O ATOM 574 CB PRO A 36 -9.983 -10.164 -29.366 1.00 75.20 C ATOM 575 CG PRO A 36 -10.597 -8.777 -29.262 1.00 63.22 C ATOM 576 CD PRO A 36 -9.855 -8.020 -28.173 1.00 43.11 C ATOM 0 HA PRO A 36 -8.513 -11.016 -28.033 1.00 20.02 H new ATOM 0 HB2 PRO A 36 -9.813 -10.439 -30.407 1.00 75.20 H new ATOM 0 HB3 PRO A 36 -10.647 -10.918 -28.942 1.00 75.20 H new ATOM 0 HG2 PRO A 36 -10.518 -8.252 -30.214 1.00 63.22 H new ATOM 0 HG3 PRO A 36 -11.658 -8.846 -29.024 1.00 63.22 H new ATOM 0 HD2 PRO A 36 -9.447 -7.083 -28.551 1.00 43.11 H new ATOM 0 HD3 PRO A 36 -10.517 -7.769 -27.344 1.00 43.11 H new ATOM 584 N GLY A 37 -6.342 -10.532 -29.031 1.00 24.45 N ATOM 585 CA GLY A 37 -5.103 -10.503 -29.790 1.00 31.01 C ATOM 586 C GLY A 37 -4.024 -9.712 -29.048 1.00 42.33 C ATOM 587 O GLY A 37 -2.945 -9.471 -29.588 1.00 1.24 O ATOM 0 H GLY A 37 -6.276 -10.994 -28.124 1.00 24.45 H new ATOM 0 HA2 GLY A 37 -4.756 -11.521 -29.966 1.00 31.01 H new ATOM 0 HA3 GLY A 37 -5.281 -10.054 -30.767 1.00 31.01 H new ATOM 591 N THR A 38 -4.352 -9.329 -27.823 1.00 74.11 N ATOM 592 CA THR A 38 -3.425 -8.570 -27.002 1.00 44.10 C ATOM 593 C THR A 38 -3.129 -9.318 -25.700 1.00 53.15 C ATOM 594 O THR A 38 -4.018 -9.502 -24.871 1.00 34.13 O ATOM 595 CB THR A 38 -4.019 -7.178 -26.781 1.00 41.53 C ATOM 596 OG1 THR A 38 -4.631 -6.860 -28.028 1.00 42.53 O ATOM 597 CG2 THR A 38 -2.944 -6.103 -26.609 1.00 2.50 C ATOM 0 H THR A 38 -5.248 -9.531 -27.379 1.00 74.11 H new ATOM 0 HA THR A 38 -2.462 -8.453 -27.499 1.00 44.10 H new ATOM 0 HB THR A 38 -4.661 -7.193 -25.900 1.00 41.53 H new ATOM 0 HG1 THR A 38 -4.613 -5.890 -28.163 1.00 42.53 H new ATOM 0 HG21 THR A 38 -3.419 -5.134 -26.455 1.00 2.50 H new ATOM 0 HG22 THR A 38 -2.324 -6.344 -25.746 1.00 2.50 H new ATOM 0 HG23 THR A 38 -2.322 -6.064 -27.503 1.00 2.50 H new ATOM 605 N LYS A 39 -1.877 -9.729 -25.563 1.00 12.35 N ATOM 606 CA LYS A 39 -1.453 -10.452 -24.376 1.00 35.50 C ATOM 607 C LYS A 39 -0.165 -9.829 -23.836 1.00 50.52 C ATOM 608 O LYS A 39 0.432 -8.971 -24.484 1.00 43.54 O ATOM 609 CB LYS A 39 -1.334 -11.948 -24.675 1.00 32.31 C ATOM 610 CG LYS A 39 -0.515 -12.190 -25.945 1.00 14.03 C ATOM 611 CD LYS A 39 0.963 -12.403 -25.612 1.00 34.53 C ATOM 612 CE LYS A 39 1.224 -13.847 -25.179 1.00 30.44 C ATOM 613 NZ LYS A 39 0.564 -14.794 -26.106 1.00 3.04 N ATOM 0 H LYS A 39 -1.143 -9.575 -26.254 1.00 12.35 H new ATOM 0 HA LYS A 39 -2.203 -10.365 -23.589 1.00 35.50 H new ATOM 0 HB2 LYS A 39 -0.863 -12.455 -23.832 1.00 32.31 H new ATOM 0 HB3 LYS A 39 -2.328 -12.379 -24.791 1.00 32.31 H new ATOM 0 HG2 LYS A 39 -0.902 -13.063 -26.471 1.00 14.03 H new ATOM 0 HG3 LYS A 39 -0.621 -11.339 -26.618 1.00 14.03 H new ATOM 0 HD2 LYS A 39 1.574 -12.164 -26.483 1.00 34.53 H new ATOM 0 HD3 LYS A 39 1.262 -11.721 -24.816 1.00 34.53 H new ATOM 0 HE2 LYS A 39 2.297 -14.038 -25.158 1.00 30.44 H new ATOM 0 HE3 LYS A 39 0.852 -14.002 -24.166 1.00 30.44 H new ATOM 0 HZ1 LYS A 39 0.820 -15.768 -25.848 1.00 3.04 H new ATOM 0 HZ2 LYS A 39 -0.468 -14.679 -26.043 1.00 3.04 H new ATOM 0 HZ3 LYS A 39 0.875 -14.601 -27.079 1.00 3.04 H new ATOM 627 N CYS A 40 0.225 -10.284 -22.655 1.00 4.32 N ATOM 628 CA CYS A 40 1.432 -9.781 -22.021 1.00 1.14 C ATOM 629 C CYS A 40 2.638 -10.450 -22.683 1.00 72.13 C ATOM 630 O CYS A 40 3.011 -11.564 -22.320 1.00 23.21 O ATOM 631 CB CYS A 40 1.413 -10.009 -20.508 1.00 0.23 C ATOM 632 SG CYS A 40 0.127 -9.070 -19.606 1.00 52.44 S ATOM 0 H CYS A 40 -0.273 -10.995 -22.120 1.00 4.32 H new ATOM 0 HA CYS A 40 1.495 -8.702 -22.160 1.00 1.14 H new ATOM 0 HB2 CYS A 40 1.268 -11.072 -20.317 1.00 0.23 H new ATOM 0 HB3 CYS A 40 2.389 -9.743 -20.102 1.00 0.23 H new ATOM 637 N CYS A 41 3.213 -9.742 -23.644 1.00 62.01 N ATOM 638 CA CYS A 41 4.369 -10.254 -24.361 1.00 10.41 C ATOM 639 C CYS A 41 5.484 -9.209 -24.283 1.00 11.25 C ATOM 640 O CYS A 41 5.214 -8.017 -24.139 1.00 20.55 O ATOM 641 CB CYS A 41 4.024 -10.613 -25.808 1.00 11.44 C ATOM 642 SG CYS A 41 2.740 -9.558 -26.575 1.00 1.03 S ATOM 0 H CYS A 41 2.900 -8.818 -23.943 1.00 62.01 H new ATOM 0 HA CYS A 41 4.707 -11.180 -23.897 1.00 10.41 H new ATOM 0 HB2 CYS A 41 4.931 -10.552 -26.409 1.00 11.44 H new ATOM 0 HB3 CYS A 41 3.689 -11.650 -25.840 1.00 11.44 H new ATOM 647 N LYS A 42 6.713 -9.693 -24.381 1.00 22.32 N ATOM 648 CA LYS A 42 7.870 -8.816 -24.323 1.00 21.12 C ATOM 649 C LYS A 42 8.885 -9.247 -25.384 1.00 10.13 C ATOM 650 O LYS A 42 9.457 -10.332 -25.296 1.00 72.43 O ATOM 651 CB LYS A 42 8.442 -8.777 -22.904 1.00 63.04 C ATOM 652 CG LYS A 42 8.813 -10.182 -22.424 1.00 14.43 C ATOM 653 CD LYS A 42 10.323 -10.409 -22.507 1.00 4.15 C ATOM 654 CE LYS A 42 10.819 -11.238 -21.320 1.00 71.10 C ATOM 655 NZ LYS A 42 10.895 -10.403 -20.100 1.00 71.42 N ATOM 0 H LYS A 42 6.933 -10.682 -24.500 1.00 22.32 H new ATOM 0 HA LYS A 42 7.583 -7.790 -24.554 1.00 21.12 H new ATOM 0 HB2 LYS A 42 9.323 -8.136 -22.881 1.00 63.04 H new ATOM 0 HB3 LYS A 42 7.711 -8.338 -22.225 1.00 63.04 H new ATOM 0 HG2 LYS A 42 8.477 -10.319 -21.396 1.00 14.43 H new ATOM 0 HG3 LYS A 42 8.296 -10.926 -23.031 1.00 14.43 H new ATOM 0 HD2 LYS A 42 10.567 -10.919 -23.439 1.00 4.15 H new ATOM 0 HD3 LYS A 42 10.838 -9.449 -22.525 1.00 4.15 H new ATOM 0 HE2 LYS A 42 10.147 -12.079 -21.151 1.00 71.10 H new ATOM 0 HE3 LYS A 42 11.801 -11.654 -21.545 1.00 71.10 H new ATOM 0 HZ1 LYS A 42 11.359 -10.940 -19.340 1.00 71.42 H new ATOM 0 HZ2 LYS A 42 11.444 -9.543 -20.301 1.00 71.42 H new ATOM 0 HZ3 LYS A 42 9.935 -10.138 -19.800 1.00 71.42 H new ATOM 669 N LYS A 43 9.078 -8.374 -26.361 1.00 54.24 N ATOM 670 CA LYS A 43 10.014 -8.650 -27.438 1.00 75.20 C ATOM 671 C LYS A 43 11.281 -9.279 -26.857 1.00 5.02 C ATOM 672 O LYS A 43 11.596 -9.081 -25.684 1.00 53.33 O ATOM 673 CB LYS A 43 10.275 -7.386 -28.259 1.00 13.32 C ATOM 674 CG LYS A 43 8.992 -6.895 -28.932 1.00 53.55 C ATOM 675 CD LYS A 43 8.771 -5.403 -28.671 1.00 25.21 C ATOM 676 CE LYS A 43 9.974 -4.581 -29.138 1.00 61.15 C ATOM 677 NZ LYS A 43 10.305 -4.901 -30.545 1.00 41.11 N ATOM 0 H LYS A 43 8.602 -7.474 -26.430 1.00 54.24 H new ATOM 0 HA LYS A 43 9.590 -9.372 -28.136 1.00 75.20 H new ATOM 0 HB2 LYS A 43 10.673 -6.604 -27.613 1.00 13.32 H new ATOM 0 HB3 LYS A 43 11.032 -7.590 -29.016 1.00 13.32 H new ATOM 0 HG2 LYS A 43 9.048 -7.075 -30.005 1.00 53.55 H new ATOM 0 HG3 LYS A 43 8.140 -7.463 -28.558 1.00 53.55 H new ATOM 0 HD2 LYS A 43 7.873 -5.068 -29.191 1.00 25.21 H new ATOM 0 HD3 LYS A 43 8.604 -5.237 -27.607 1.00 25.21 H new ATOM 0 HE2 LYS A 43 9.755 -3.518 -29.043 1.00 61.15 H new ATOM 0 HE3 LYS A 43 10.833 -4.788 -28.500 1.00 61.15 H new ATOM 0 HZ1 LYS A 43 10.956 -4.182 -30.921 1.00 41.11 H new ATOM 0 HZ2 LYS A 43 10.758 -5.836 -30.591 1.00 41.11 H new ATOM 0 HZ3 LYS A 43 9.434 -4.910 -31.113 1.00 41.11 H new ATOM 691 N PRO A 44 11.994 -10.044 -27.726 1.00 61.24 N ATOM 692 CA PRO A 44 13.221 -10.703 -27.312 1.00 32.34 C ATOM 693 C PRO A 44 14.371 -9.700 -27.198 1.00 33.42 C ATOM 694 O PRO A 44 14.158 -8.546 -26.831 1.00 10.20 O ATOM 695 CB PRO A 44 13.467 -11.773 -28.363 1.00 24.12 C ATOM 696 CG PRO A 44 12.634 -11.372 -29.569 1.00 42.02 C ATOM 697 CD PRO A 44 11.652 -10.301 -29.122 1.00 63.33 C ATOM 0 HA PRO A 44 13.145 -11.148 -26.320 1.00 32.34 H new ATOM 0 HB2 PRO A 44 14.524 -11.831 -28.621 1.00 24.12 H new ATOM 0 HB3 PRO A 44 13.174 -12.756 -27.995 1.00 24.12 H new ATOM 0 HG2 PRO A 44 13.274 -10.994 -30.366 1.00 42.02 H new ATOM 0 HG3 PRO A 44 12.102 -12.235 -29.969 1.00 42.02 H new ATOM 0 HD2 PRO A 44 11.748 -9.399 -29.726 1.00 63.33 H new ATOM 0 HD3 PRO A 44 10.622 -10.642 -29.221 1.00 63.33 H new TER 705 PRO A 44