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 Single : A 1 GLY N :NH3+ -101:sc= 0.0489 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 5 THR OG1 : rot -27:sc= 0.449 USER MOD Single : A 7 GLN : amide:sc= -0.5 X(o=-0.5,f=-0.36) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 61:sc= 0.534 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.484 USER MOD Single : A 19 HIS : no HE2:sc= -15.8! C(o=-16!,f=-22!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.3 K(o=-0.3,f=-3.2!) USER MOD Single : A 32 THR OG1 : rot 180:sc= -1.29 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0901 USER MOD Single : A 39 LYS NZ :NH3+ -179:sc= -4.16! (180deg=-4.25!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.165) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.631 -9.679 -3.402 1.00 52.11 N ATOM 2 CA GLY A 1 -1.296 -8.573 -4.283 1.00 13.22 C ATOM 3 C GLY A 1 -1.377 -7.237 -3.541 1.00 21.23 C ATOM 4 O GLY A 1 -2.143 -7.097 -2.588 1.00 64.43 O ATOM 0 H1 GLY A 1 -0.758 -10.146 -3.083 1.00 52.11 H new ATOM 0 H2 GLY A 1 -2.153 -9.320 -2.577 1.00 52.11 H new ATOM 0 H3 GLY A 1 -2.222 -10.364 -3.914 1.00 52.11 H new ATOM 0 HA2 GLY A 1 -0.291 -8.712 -4.681 1.00 13.22 H new ATOM 0 HA3 GLY A 1 -1.977 -8.562 -5.134 1.00 13.22 H new ATOM 8 N ILE A 2 -0.576 -6.289 -4.005 1.00 60.41 N ATOM 9 CA ILE A 2 -0.547 -4.970 -3.397 1.00 40.12 C ATOM 10 C ILE A 2 0.047 -3.969 -4.390 1.00 41.20 C ATOM 11 O ILE A 2 -0.516 -2.897 -4.608 1.00 5.21 O ATOM 12 CB ILE A 2 0.187 -5.014 -2.055 1.00 74.22 C ATOM 13 CG1 ILE A 2 1.342 -6.016 -2.095 1.00 21.42 C ATOM 14 CG2 ILE A 2 -0.785 -5.304 -0.909 1.00 5.01 C ATOM 15 CD1 ILE A 2 2.067 -6.071 -0.748 1.00 73.14 C ATOM 0 H ILE A 2 0.058 -6.408 -4.795 1.00 60.41 H new ATOM 0 HA ILE A 2 -1.558 -4.633 -3.170 1.00 40.12 H new ATOM 0 HB ILE A 2 0.620 -4.031 -1.869 1.00 74.22 H new ATOM 0 HG12 ILE A 2 0.961 -7.006 -2.348 1.00 21.42 H new ATOM 0 HG13 ILE A 2 2.045 -5.735 -2.879 1.00 21.42 H new ATOM 0 HG21 ILE A 2 -0.239 -5.330 0.034 1.00 5.01 H new ATOM 0 HG22 ILE A 2 -1.543 -4.522 -0.868 1.00 5.01 H new ATOM 0 HG23 ILE A 2 -1.267 -6.267 -1.076 1.00 5.01 H new ATOM 0 HD11 ILE A 2 2.884 -6.791 -0.803 1.00 73.14 H new ATOM 0 HD12 ILE A 2 2.467 -5.086 -0.510 1.00 73.14 H new ATOM 0 HD13 ILE A 2 1.367 -6.376 0.030 1.00 73.14 H new ATOM 27 N ILE A 3 1.177 -4.354 -4.966 1.00 34.04 N ATOM 28 CA ILE A 3 1.853 -3.504 -5.930 1.00 41.51 C ATOM 29 C ILE A 3 2.053 -4.278 -7.234 1.00 51.15 C ATOM 30 O ILE A 3 3.166 -4.699 -7.546 1.00 51.24 O ATOM 31 CB ILE A 3 3.151 -2.950 -5.339 1.00 11.33 C ATOM 32 CG1 ILE A 3 2.883 -2.205 -4.029 1.00 73.21 C ATOM 33 CG2 ILE A 3 3.887 -2.075 -6.355 1.00 50.52 C ATOM 34 CD1 ILE A 3 4.175 -1.617 -3.459 1.00 14.44 C ATOM 0 H ILE A 3 1.641 -5.244 -4.783 1.00 34.04 H new ATOM 0 HA ILE A 3 1.240 -2.634 -6.166 1.00 41.51 H new ATOM 0 HB ILE A 3 3.805 -3.790 -5.104 1.00 11.33 H new ATOM 0 HG12 ILE A 3 2.161 -1.407 -4.201 1.00 73.21 H new ATOM 0 HG13 ILE A 3 2.438 -2.886 -3.304 1.00 73.21 H new ATOM 0 HG21 ILE A 3 4.806 -1.694 -5.909 1.00 50.52 H new ATOM 0 HG22 ILE A 3 4.130 -2.668 -7.237 1.00 50.52 H new ATOM 0 HG23 ILE A 3 3.250 -1.239 -6.644 1.00 50.52 H new ATOM 0 HD11 ILE A 3 3.957 -1.093 -2.528 1.00 14.44 H new ATOM 0 HD12 ILE A 3 4.886 -2.420 -3.265 1.00 14.44 H new ATOM 0 HD13 ILE A 3 4.604 -0.918 -4.177 1.00 14.44 H new ATOM 46 N ASN A 4 0.958 -4.442 -7.961 1.00 74.45 N ATOM 47 CA ASN A 4 0.999 -5.159 -9.225 1.00 15.20 C ATOM 48 C ASN A 4 1.457 -6.597 -8.976 1.00 75.21 C ATOM 49 O ASN A 4 2.631 -6.840 -8.705 1.00 65.44 O ATOM 50 CB ASN A 4 1.987 -4.509 -10.195 1.00 4.13 C ATOM 51 CG ASN A 4 1.687 -3.019 -10.368 1.00 12.33 C ATOM 52 OD1 ASN A 4 2.171 -2.172 -9.635 1.00 21.12 O ATOM 53 ND2 ASN A 4 0.863 -2.747 -11.375 1.00 55.43 N ATOM 0 H ASN A 4 0.037 -4.091 -7.699 1.00 74.45 H new ATOM 0 HA ASN A 4 -0.001 -5.135 -9.659 1.00 15.20 H new ATOM 0 HB2 ASN A 4 3.004 -4.638 -9.824 1.00 4.13 H new ATOM 0 HB3 ASN A 4 1.934 -5.009 -11.162 1.00 4.13 H new ATOM 0 HD21 ASN A 4 0.600 -1.781 -11.572 1.00 55.43 H new ATOM 0 HD22 ASN A 4 0.493 -3.504 -11.950 1.00 55.43 H new ATOM 60 N THR A 5 0.505 -7.513 -9.077 1.00 34.32 N ATOM 61 CA THR A 5 0.795 -8.921 -8.866 1.00 65.20 C ATOM 62 C THR A 5 0.668 -9.695 -10.180 1.00 15.32 C ATOM 63 O THR A 5 1.013 -10.873 -10.247 1.00 31.34 O ATOM 64 CB THR A 5 -0.133 -9.436 -7.765 1.00 34.22 C ATOM 65 OG1 THR A 5 0.311 -10.770 -7.531 1.00 4.42 O ATOM 66 CG2 THR A 5 -1.576 -9.604 -8.246 1.00 40.33 C ATOM 0 H THR A 5 -0.468 -7.307 -9.302 1.00 34.32 H new ATOM 0 HA THR A 5 1.824 -9.067 -8.538 1.00 65.20 H new ATOM 0 HB THR A 5 -0.109 -8.748 -6.920 1.00 34.22 H new ATOM 0 HG1 THR A 5 0.729 -11.123 -8.344 1.00 4.42 H new ATOM 0 HG21 THR A 5 -2.192 -9.972 -7.426 1.00 40.33 H new ATOM 0 HG22 THR A 5 -1.960 -8.642 -8.586 1.00 40.33 H new ATOM 0 HG23 THR A 5 -1.604 -10.318 -9.069 1.00 40.33 H new ATOM 74 N LEU A 6 0.170 -9.000 -11.192 1.00 42.24 N ATOM 75 CA LEU A 6 -0.008 -9.607 -12.501 1.00 3.44 C ATOM 76 C LEU A 6 -1.176 -10.593 -12.446 1.00 10.01 C ATOM 77 O LEU A 6 -1.587 -11.015 -11.366 1.00 41.20 O ATOM 78 CB LEU A 6 1.303 -10.231 -12.984 1.00 74.51 C ATOM 79 CG LEU A 6 1.329 -11.759 -13.061 1.00 32.40 C ATOM 80 CD1 LEU A 6 0.643 -12.256 -14.335 1.00 42.14 C ATOM 81 CD2 LEU A 6 2.758 -12.290 -12.935 1.00 22.21 C ATOM 0 H LEU A 6 -0.116 -8.023 -11.132 1.00 42.24 H new ATOM 0 HA LEU A 6 -0.265 -8.850 -13.241 1.00 3.44 H new ATOM 0 HB2 LEU A 6 1.529 -9.833 -13.973 1.00 74.51 H new ATOM 0 HB3 LEU A 6 2.104 -9.907 -12.319 1.00 74.51 H new ATOM 0 HG LEU A 6 0.763 -12.153 -12.217 1.00 32.40 H new ATOM 0 HD11 LEU A 6 0.676 -13.345 -14.365 1.00 42.14 H new ATOM 0 HD12 LEU A 6 -0.395 -11.924 -14.343 1.00 42.14 H new ATOM 0 HD13 LEU A 6 1.159 -11.854 -15.207 1.00 42.14 H new ATOM 0 HD21 LEU A 6 2.748 -13.378 -12.993 1.00 22.21 H new ATOM 0 HD22 LEU A 6 3.368 -11.889 -13.745 1.00 22.21 H new ATOM 0 HD23 LEU A 6 3.178 -11.981 -11.978 1.00 22.21 H new ATOM 93 N GLN A 7 -1.678 -10.932 -13.624 1.00 71.12 N ATOM 94 CA GLN A 7 -2.791 -11.861 -13.724 1.00 50.11 C ATOM 95 C GLN A 7 -3.128 -12.129 -15.192 1.00 72.42 C ATOM 96 O GLN A 7 -2.914 -13.234 -15.690 1.00 41.51 O ATOM 97 CB GLN A 7 -4.013 -11.336 -12.968 1.00 51.21 C ATOM 98 CG GLN A 7 -4.606 -12.419 -12.065 1.00 11.13 C ATOM 99 CD GLN A 7 -4.139 -12.243 -10.618 1.00 40.34 C ATOM 100 OE1 GLN A 7 -3.505 -13.106 -10.034 1.00 44.23 O ATOM 101 NE2 GLN A 7 -4.487 -11.080 -10.075 1.00 41.54 N ATOM 0 H GLN A 7 -1.335 -10.580 -14.518 1.00 71.12 H new ATOM 0 HA GLN A 7 -2.496 -12.803 -13.261 1.00 50.11 H new ATOM 0 HB2 GLN A 7 -3.730 -10.472 -12.367 1.00 51.21 H new ATOM 0 HB3 GLN A 7 -4.767 -10.997 -13.679 1.00 51.21 H new ATOM 0 HG2 GLN A 7 -5.694 -12.377 -12.107 1.00 11.13 H new ATOM 0 HG3 GLN A 7 -4.311 -13.403 -12.429 1.00 11.13 H new ATOM 0 HE21 GLN A 7 -5.018 -10.401 -10.620 1.00 41.54 H new ATOM 0 HE22 GLN A 7 -4.223 -10.867 -9.113 1.00 41.54 H new ATOM 110 N LYS A 8 -3.650 -11.101 -15.844 1.00 52.30 N ATOM 111 CA LYS A 8 -4.019 -11.212 -17.245 1.00 50.21 C ATOM 112 C LYS A 8 -4.743 -9.936 -17.680 1.00 33.11 C ATOM 113 O LYS A 8 -4.167 -9.094 -18.367 1.00 21.22 O ATOM 114 CB LYS A 8 -4.825 -12.490 -17.487 1.00 41.43 C ATOM 115 CG LYS A 8 -5.870 -12.695 -16.389 1.00 54.12 C ATOM 116 CD LYS A 8 -5.824 -14.126 -15.849 1.00 12.41 C ATOM 117 CE LYS A 8 -5.890 -14.137 -14.320 1.00 41.33 C ATOM 118 NZ LYS A 8 -7.058 -14.919 -13.857 1.00 52.45 N ATOM 0 H LYS A 8 -3.826 -10.187 -15.428 1.00 52.30 H new ATOM 0 HA LYS A 8 -3.129 -11.302 -17.868 1.00 50.21 H new ATOM 0 HB2 LYS A 8 -5.318 -12.435 -18.458 1.00 41.43 H new ATOM 0 HB3 LYS A 8 -4.153 -13.348 -17.519 1.00 41.43 H new ATOM 0 HG2 LYS A 8 -5.692 -11.990 -15.577 1.00 54.12 H new ATOM 0 HG3 LYS A 8 -6.864 -12.483 -16.784 1.00 54.12 H new ATOM 0 HD2 LYS A 8 -6.657 -14.699 -16.257 1.00 12.41 H new ATOM 0 HD3 LYS A 8 -4.908 -14.614 -16.181 1.00 12.41 H new ATOM 0 HE2 LYS A 8 -4.974 -14.566 -13.914 1.00 41.33 H new ATOM 0 HE3 LYS A 8 -5.957 -13.115 -13.946 1.00 41.33 H new ATOM 0 HZ1 LYS A 8 -7.088 -14.916 -12.817 1.00 52.45 H new ATOM 0 HZ2 LYS A 8 -7.931 -14.493 -14.229 1.00 52.45 H new ATOM 0 HZ3 LYS A 8 -6.978 -15.898 -14.198 1.00 52.45 H new ATOM 132 N TYR A 9 -5.996 -9.834 -17.262 1.00 14.42 N ATOM 133 CA TYR A 9 -6.806 -8.675 -17.599 1.00 45.25 C ATOM 134 C TYR A 9 -5.990 -7.385 -17.486 1.00 53.02 C ATOM 135 O TYR A 9 -6.311 -6.385 -18.127 1.00 34.31 O ATOM 136 CB TYR A 9 -7.940 -8.639 -16.573 1.00 63.03 C ATOM 137 CG TYR A 9 -7.496 -8.221 -15.170 1.00 31.31 C ATOM 138 CD1 TYR A 9 -6.452 -8.880 -14.551 1.00 55.35 C ATOM 139 CD2 TYR A 9 -8.139 -7.186 -14.522 1.00 73.23 C ATOM 140 CE1 TYR A 9 -6.035 -8.487 -13.231 1.00 1.54 C ATOM 141 CE2 TYR A 9 -7.722 -6.793 -13.201 1.00 62.15 C ATOM 142 CZ TYR A 9 -6.690 -7.463 -12.621 1.00 12.42 C ATOM 143 OH TYR A 9 -6.296 -7.091 -11.373 1.00 62.34 O ATOM 0 H TYR A 9 -6.471 -10.535 -16.693 1.00 14.42 H new ATOM 0 HA TYR A 9 -7.172 -8.747 -18.623 1.00 45.25 H new ATOM 0 HB2 TYR A 9 -8.709 -7.949 -16.920 1.00 63.03 H new ATOM 0 HB3 TYR A 9 -8.399 -9.626 -16.519 1.00 63.03 H new ATOM 0 HD1 TYR A 9 -5.949 -9.690 -15.058 1.00 55.35 H new ATOM 0 HD2 TYR A 9 -8.955 -6.671 -15.006 1.00 73.23 H new ATOM 0 HE1 TYR A 9 -5.220 -8.994 -12.736 1.00 1.54 H new ATOM 0 HE2 TYR A 9 -8.217 -5.985 -12.683 1.00 62.15 H new ATOM 0 HH TYR A 9 -5.361 -6.800 -11.399 1.00 62.34 H new ATOM 153 N TYR A 10 -4.951 -7.449 -16.667 1.00 34.44 N ATOM 154 CA TYR A 10 -4.088 -6.299 -16.461 1.00 42.01 C ATOM 155 C TYR A 10 -2.652 -6.737 -16.166 1.00 21.13 C ATOM 156 O TYR A 10 -1.838 -5.938 -15.705 1.00 63.33 O ATOM 157 CB TYR A 10 -4.646 -5.565 -15.240 1.00 60.41 C ATOM 158 CG TYR A 10 -4.026 -6.006 -13.913 1.00 2.45 C ATOM 159 CD1 TYR A 10 -3.622 -7.314 -13.740 1.00 31.13 C ATOM 160 CD2 TYR A 10 -3.870 -5.094 -12.888 1.00 31.42 C ATOM 161 CE1 TYR A 10 -3.038 -7.728 -12.490 1.00 74.42 C ATOM 162 CE2 TYR A 10 -3.286 -5.509 -11.638 1.00 54.33 C ATOM 163 CZ TYR A 10 -2.899 -6.805 -11.501 1.00 73.32 C ATOM 164 OH TYR A 10 -2.348 -7.197 -10.321 1.00 51.41 O ATOM 0 H TYR A 10 -4.687 -8.280 -16.138 1.00 34.44 H new ATOM 0 HA TYR A 10 -4.067 -5.671 -17.352 1.00 42.01 H new ATOM 0 HB2 TYR A 10 -4.484 -4.495 -15.367 1.00 60.41 H new ATOM 0 HB3 TYR A 10 -5.724 -5.722 -15.196 1.00 60.41 H new ATOM 0 HD1 TYR A 10 -3.744 -8.027 -14.542 1.00 31.13 H new ATOM 0 HD2 TYR A 10 -4.186 -4.070 -13.023 1.00 31.42 H new ATOM 0 HE1 TYR A 10 -2.718 -8.749 -12.342 1.00 74.42 H new ATOM 0 HE2 TYR A 10 -3.159 -4.806 -10.828 1.00 54.33 H new ATOM 0 HH TYR A 10 -2.310 -6.433 -9.708 1.00 51.41 H new ATOM 174 N CYS A 11 -2.385 -8.005 -16.443 1.00 11.03 N ATOM 175 CA CYS A 11 -1.062 -8.559 -16.212 1.00 43.14 C ATOM 176 C CYS A 11 -0.025 -7.503 -16.600 1.00 2.44 C ATOM 177 O CYS A 11 0.977 -7.329 -15.908 1.00 45.20 O ATOM 178 CB CYS A 11 -0.856 -9.868 -16.977 1.00 24.11 C ATOM 179 SG CYS A 11 0.893 -10.299 -17.303 1.00 33.31 S ATOM 0 H CYS A 11 -3.063 -8.665 -16.825 1.00 11.03 H new ATOM 0 HA CYS A 11 -0.948 -8.809 -15.157 1.00 43.14 H new ATOM 0 HB2 CYS A 11 -1.316 -10.679 -16.412 1.00 24.11 H new ATOM 0 HB3 CYS A 11 -1.383 -9.803 -17.929 1.00 24.11 H new ATOM 184 N ARG A 12 -0.301 -6.825 -17.704 1.00 15.32 N ATOM 185 CA ARG A 12 0.595 -5.790 -18.191 1.00 71.12 C ATOM 186 C ARG A 12 1.986 -6.372 -18.452 1.00 34.33 C ATOM 187 O ARG A 12 2.362 -7.380 -17.856 1.00 21.33 O ATOM 188 CB ARG A 12 0.710 -4.643 -17.186 1.00 0.32 C ATOM 189 CG ARG A 12 1.946 -3.787 -17.470 1.00 23.05 C ATOM 190 CD ARG A 12 1.982 -2.557 -16.560 1.00 42.14 C ATOM 191 NE ARG A 12 3.370 -2.056 -16.441 1.00 53.13 N ATOM 192 CZ ARG A 12 3.712 -0.943 -15.779 1.00 2.15 C ATOM 193 NH1 ARG A 12 2.770 -0.208 -15.171 1.00 65.13 N ATOM 194 NH2 ARG A 12 4.997 -0.564 -15.723 1.00 35.50 N ATOM 0 H ARG A 12 -1.133 -6.972 -18.276 1.00 15.32 H new ATOM 0 HA ARG A 12 0.179 -5.402 -19.121 1.00 71.12 H new ATOM 0 HB2 ARG A 12 -0.185 -4.023 -17.233 1.00 0.32 H new ATOM 0 HB3 ARG A 12 0.766 -5.045 -16.175 1.00 0.32 H new ATOM 0 HG2 ARG A 12 2.847 -4.382 -17.319 1.00 23.05 H new ATOM 0 HG3 ARG A 12 1.943 -3.472 -18.513 1.00 23.05 H new ATOM 0 HD2 ARG A 12 1.338 -1.776 -16.965 1.00 42.14 H new ATOM 0 HD3 ARG A 12 1.593 -2.812 -15.574 1.00 42.14 H new ATOM 0 HE ARG A 12 4.112 -2.592 -16.891 1.00 53.13 H new ATOM 0 HH11 ARG A 12 1.792 -0.496 -15.212 1.00 65.13 H new ATOM 0 HH12 ARG A 12 3.031 0.640 -14.667 1.00 65.13 H new ATOM 0 HH21 ARG A 12 5.714 -1.123 -16.185 1.00 35.50 H new ATOM 0 HH22 ARG A 12 5.257 0.284 -15.219 1.00 35.50 H new ATOM 208 N VAL A 13 2.711 -5.712 -19.343 1.00 21.54 N ATOM 209 CA VAL A 13 4.052 -6.152 -19.689 1.00 50.02 C ATOM 210 C VAL A 13 5.001 -4.953 -19.657 1.00 43.52 C ATOM 211 O VAL A 13 6.094 -5.036 -19.098 1.00 15.54 O ATOM 212 CB VAL A 13 4.035 -6.865 -21.043 1.00 24.44 C ATOM 213 CG1 VAL A 13 3.838 -8.372 -20.866 1.00 22.23 C ATOM 214 CG2 VAL A 13 2.962 -6.276 -21.960 1.00 43.30 C ATOM 0 H VAL A 13 2.395 -4.876 -19.836 1.00 21.54 H new ATOM 0 HA VAL A 13 4.417 -6.875 -18.960 1.00 50.02 H new ATOM 0 HB VAL A 13 5.004 -6.707 -21.517 1.00 24.44 H new ATOM 0 HG11 VAL A 13 3.830 -8.855 -21.843 1.00 22.23 H new ATOM 0 HG12 VAL A 13 4.654 -8.778 -20.268 1.00 22.23 H new ATOM 0 HG13 VAL A 13 2.890 -8.558 -20.361 1.00 22.23 H new ATOM 0 HG21 VAL A 13 2.972 -6.801 -22.915 1.00 43.30 H new ATOM 0 HG22 VAL A 13 1.983 -6.389 -21.494 1.00 43.30 H new ATOM 0 HG23 VAL A 13 3.165 -5.218 -22.125 1.00 43.30 H new ATOM 224 N ARG A 14 4.550 -3.865 -20.265 1.00 21.01 N ATOM 225 CA ARG A 14 5.346 -2.650 -20.313 1.00 73.10 C ATOM 226 C ARG A 14 4.440 -1.419 -20.240 1.00 71.22 C ATOM 227 O ARG A 14 3.944 -0.948 -21.262 1.00 42.44 O ATOM 228 CB ARG A 14 6.178 -2.587 -21.595 1.00 70.23 C ATOM 229 CG ARG A 14 6.930 -1.259 -21.696 1.00 51.44 C ATOM 230 CD ARG A 14 6.401 -0.417 -22.860 1.00 5.45 C ATOM 231 NE ARG A 14 7.445 -0.280 -23.900 1.00 74.14 N ATOM 232 CZ ARG A 14 7.264 0.355 -25.066 1.00 72.24 C ATOM 233 NH1 ARG A 14 6.080 0.915 -25.348 1.00 14.35 N ATOM 234 NH2 ARG A 14 8.267 0.429 -25.952 1.00 3.25 N ATOM 0 H ARG A 14 3.644 -3.800 -20.728 1.00 21.01 H new ATOM 0 HA ARG A 14 6.020 -2.661 -19.456 1.00 73.10 H new ATOM 0 HB2 ARG A 14 6.888 -3.413 -21.613 1.00 70.23 H new ATOM 0 HB3 ARG A 14 5.527 -2.707 -22.461 1.00 70.23 H new ATOM 0 HG2 ARG A 14 6.824 -0.705 -20.764 1.00 51.44 H new ATOM 0 HG3 ARG A 14 7.994 -1.449 -21.834 1.00 51.44 H new ATOM 0 HD2 ARG A 14 5.513 -0.885 -23.284 1.00 5.45 H new ATOM 0 HD3 ARG A 14 6.102 0.568 -22.501 1.00 5.45 H new ATOM 0 HE ARG A 14 8.359 -0.695 -23.718 1.00 74.14 H new ATOM 0 HH11 ARG A 14 5.316 0.858 -24.675 1.00 14.35 H new ATOM 0 HH12 ARG A 14 5.943 1.398 -26.236 1.00 14.35 H new ATOM 0 HH21 ARG A 14 9.168 0.002 -25.739 1.00 3.25 H new ATOM 0 HH22 ARG A 14 8.129 0.912 -26.839 1.00 3.25 H new ATOM 248 N GLY A 15 4.251 -0.934 -19.022 1.00 3.01 N ATOM 249 CA GLY A 15 3.414 0.233 -18.802 1.00 51.04 C ATOM 250 C GLY A 15 2.177 0.197 -19.702 1.00 34.02 C ATOM 251 O GLY A 15 1.959 1.106 -20.501 1.00 41.22 O ATOM 0 H GLY A 15 4.663 -1.328 -18.177 1.00 3.01 H new ATOM 0 HA2 GLY A 15 3.107 0.273 -17.757 1.00 51.04 H new ATOM 0 HA3 GLY A 15 3.987 1.139 -19.001 1.00 51.04 H new ATOM 255 N ALA A 16 1.398 -0.863 -19.541 1.00 21.01 N ATOM 256 CA ALA A 16 0.188 -1.029 -20.328 1.00 63.53 C ATOM 257 C ALA A 16 -0.263 -2.490 -20.259 1.00 41.24 C ATOM 258 O ALA A 16 0.566 -3.398 -20.222 1.00 34.15 O ATOM 259 CB ALA A 16 0.445 -0.566 -21.764 1.00 3.25 C ATOM 0 H ALA A 16 1.581 -1.615 -18.877 1.00 21.01 H new ATOM 0 HA ALA A 16 -0.618 -0.415 -19.927 1.00 63.53 H new ATOM 0 HB1 ALA A 16 -0.463 -0.691 -22.354 1.00 3.25 H new ATOM 0 HB2 ALA A 16 0.735 0.485 -21.761 1.00 3.25 H new ATOM 0 HB3 ALA A 16 1.246 -1.162 -22.201 1.00 3.25 H new ATOM 265 N ILE A 17 -1.575 -2.670 -20.245 1.00 74.21 N ATOM 266 CA ILE A 17 -2.147 -4.005 -20.181 1.00 42.44 C ATOM 267 C ILE A 17 -1.941 -4.707 -21.525 1.00 31.53 C ATOM 268 O ILE A 17 -2.427 -4.242 -22.554 1.00 53.50 O ATOM 269 CB ILE A 17 -3.610 -3.940 -19.739 1.00 20.44 C ATOM 270 CG1 ILE A 17 -4.550 -3.959 -20.946 1.00 65.11 C ATOM 271 CG2 ILE A 17 -3.858 -2.728 -18.838 1.00 64.34 C ATOM 272 CD1 ILE A 17 -4.413 -2.675 -21.767 1.00 65.54 C ATOM 0 H ILE A 17 -2.259 -1.914 -20.277 1.00 74.21 H new ATOM 0 HA ILE A 17 -1.637 -4.603 -19.426 1.00 42.44 H new ATOM 0 HB ILE A 17 -3.827 -4.830 -19.148 1.00 20.44 H new ATOM 0 HG12 ILE A 17 -4.325 -4.822 -21.573 1.00 65.11 H new ATOM 0 HG13 ILE A 17 -5.580 -4.071 -20.608 1.00 65.11 H new ATOM 0 HG21 ILE A 17 -4.906 -2.706 -18.538 1.00 64.34 H new ATOM 0 HG22 ILE A 17 -3.228 -2.799 -17.951 1.00 64.34 H new ATOM 0 HG23 ILE A 17 -3.617 -1.815 -19.382 1.00 64.34 H new ATOM 0 HD11 ILE A 17 -5.092 -2.714 -22.619 1.00 65.54 H new ATOM 0 HD12 ILE A 17 -4.662 -1.816 -21.144 1.00 65.54 H new ATOM 0 HD13 ILE A 17 -3.388 -2.579 -22.124 1.00 65.54 H new ATOM 284 N CYS A 18 -1.220 -5.818 -21.471 1.00 42.42 N ATOM 285 CA CYS A 18 -0.944 -6.589 -22.671 1.00 22.30 C ATOM 286 C CYS A 18 -0.247 -5.675 -23.681 1.00 12.04 C ATOM 287 O CYS A 18 -0.269 -4.454 -23.536 1.00 10.34 O ATOM 288 CB CYS A 18 -2.217 -7.212 -23.248 1.00 65.12 C ATOM 289 SG CYS A 18 -3.518 -7.579 -22.016 1.00 35.14 S ATOM 0 H CYS A 18 -0.819 -6.202 -20.615 1.00 42.42 H new ATOM 0 HA CYS A 18 -0.288 -7.424 -22.426 1.00 22.30 H new ATOM 0 HB2 CYS A 18 -2.627 -6.536 -23.999 1.00 65.12 H new ATOM 0 HB3 CYS A 18 -1.952 -8.136 -23.762 1.00 65.12 H new ATOM 294 N HIS A 19 0.354 -6.301 -24.681 1.00 64.22 N ATOM 295 CA HIS A 19 1.056 -5.559 -25.715 1.00 22.13 C ATOM 296 C HIS A 19 0.092 -4.581 -26.388 1.00 50.35 C ATOM 297 O HIS A 19 -1.050 -4.931 -26.681 1.00 33.13 O ATOM 298 CB HIS A 19 1.725 -6.511 -26.708 1.00 60.31 C ATOM 299 CG HIS A 19 2.507 -5.814 -27.795 1.00 64.24 C ATOM 300 ND1 HIS A 19 1.983 -4.780 -28.551 1.00 11.11 N ATOM 301 CD2 HIS A 19 3.780 -6.013 -28.245 1.00 53.21 C ATOM 302 CE1 HIS A 19 2.906 -4.382 -29.414 1.00 22.42 C ATOM 303 NE2 HIS A 19 4.019 -5.148 -29.223 1.00 71.02 N ATOM 0 H HIS A 19 0.370 -7.314 -24.798 1.00 64.22 H new ATOM 0 HA HIS A 19 1.858 -4.973 -25.266 1.00 22.13 H new ATOM 0 HB2 HIS A 19 2.394 -7.177 -26.163 1.00 60.31 H new ATOM 0 HB3 HIS A 19 0.960 -7.136 -27.169 1.00 60.31 H new ATOM 0 HD1 HIS A 19 1.045 -4.390 -28.459 1.00 11.11 H new ATOM 0 HD2 HIS A 19 4.475 -6.749 -27.869 1.00 53.21 H new ATOM 0 HE1 HIS A 19 2.797 -3.591 -30.141 1.00 22.42 H new ATOM 312 N PRO A 20 0.601 -3.341 -26.621 1.00 72.24 N ATOM 313 CA PRO A 20 -0.202 -2.310 -27.255 1.00 53.53 C ATOM 314 C PRO A 20 -0.345 -2.571 -28.756 1.00 55.31 C ATOM 315 O PRO A 20 0.593 -3.036 -29.401 1.00 73.30 O ATOM 316 CB PRO A 20 0.515 -1.006 -26.945 1.00 24.10 C ATOM 317 CG PRO A 20 1.931 -1.394 -26.551 1.00 4.42 C ATOM 318 CD PRO A 20 1.949 -2.891 -26.289 1.00 1.31 C ATOM 0 HA PRO A 20 -1.225 -2.285 -26.881 1.00 53.53 H new ATOM 0 HB2 PRO A 20 0.518 -0.346 -27.812 1.00 24.10 H new ATOM 0 HB3 PRO A 20 0.018 -0.469 -26.137 1.00 24.10 H new ATOM 0 HG2 PRO A 20 2.632 -1.137 -27.345 1.00 4.42 H new ATOM 0 HG3 PRO A 20 2.243 -0.847 -25.661 1.00 4.42 H new ATOM 0 HD2 PRO A 20 2.697 -3.392 -26.904 1.00 1.31 H new ATOM 0 HD3 PRO A 20 2.194 -3.108 -25.249 1.00 1.31 H new ATOM 326 N VAL A 21 -1.527 -2.259 -29.268 1.00 70.43 N ATOM 327 CA VAL A 21 -1.805 -2.454 -30.681 1.00 71.41 C ATOM 328 C VAL A 21 -2.084 -3.936 -30.942 1.00 21.02 C ATOM 329 O VAL A 21 -3.139 -4.290 -31.465 1.00 34.12 O ATOM 330 CB VAL A 21 -0.650 -1.906 -31.522 1.00 74.43 C ATOM 331 CG1 VAL A 21 -1.083 -1.693 -32.974 1.00 62.43 C ATOM 332 CG2 VAL A 21 -0.098 -0.613 -30.919 1.00 74.21 C ATOM 0 H VAL A 21 -2.303 -1.873 -28.730 1.00 70.43 H new ATOM 0 HA VAL A 21 -2.696 -1.899 -30.975 1.00 71.41 H new ATOM 0 HB VAL A 21 0.150 -2.646 -31.516 1.00 74.43 H new ATOM 0 HG11 VAL A 21 -0.244 -1.303 -33.550 1.00 62.43 H new ATOM 0 HG12 VAL A 21 -1.406 -2.643 -33.400 1.00 62.43 H new ATOM 0 HG13 VAL A 21 -1.908 -0.981 -33.007 1.00 62.43 H new ATOM 0 HG21 VAL A 21 0.722 -0.245 -31.536 1.00 74.21 H new ATOM 0 HG22 VAL A 21 -0.888 0.137 -30.880 1.00 74.21 H new ATOM 0 HG23 VAL A 21 0.266 -0.808 -29.910 1.00 74.21 H new ATOM 342 N PHE A 22 -1.119 -4.762 -30.565 1.00 61.12 N ATOM 343 CA PHE A 22 -1.247 -6.197 -30.752 1.00 33.43 C ATOM 344 C PHE A 22 -0.236 -6.955 -29.889 1.00 45.04 C ATOM 345 O PHE A 22 0.270 -6.420 -28.904 1.00 52.41 O ATOM 346 CB PHE A 22 -0.959 -6.484 -32.226 1.00 64.35 C ATOM 347 CG PHE A 22 0.524 -6.697 -32.541 1.00 12.35 C ATOM 348 CD1 PHE A 22 1.474 -6.081 -31.787 1.00 14.24 C ATOM 349 CD2 PHE A 22 0.892 -7.501 -33.574 1.00 34.25 C ATOM 350 CE1 PHE A 22 2.849 -6.278 -32.078 1.00 42.21 C ATOM 351 CE2 PHE A 22 2.267 -7.698 -33.865 1.00 63.10 C ATOM 352 CZ PHE A 22 3.217 -7.082 -33.111 1.00 61.32 C ATOM 0 H PHE A 22 -0.245 -4.465 -30.131 1.00 61.12 H new ATOM 0 HA PHE A 22 -2.246 -6.522 -30.463 1.00 33.43 H new ATOM 0 HB2 PHE A 22 -1.515 -7.371 -32.528 1.00 64.35 H new ATOM 0 HB3 PHE A 22 -1.332 -5.654 -32.827 1.00 64.35 H new ATOM 0 HD1 PHE A 22 1.182 -5.442 -30.967 1.00 14.24 H new ATOM 0 HD2 PHE A 22 0.138 -7.990 -34.173 1.00 34.25 H new ATOM 0 HE1 PHE A 22 3.603 -5.789 -31.479 1.00 42.21 H new ATOM 0 HE2 PHE A 22 2.559 -8.337 -34.685 1.00 63.10 H new ATOM 0 HZ PHE A 22 4.263 -7.232 -33.333 1.00 61.32 H new ATOM 362 N CYS A 23 0.030 -8.189 -30.292 1.00 31.13 N ATOM 363 CA CYS A 23 0.972 -9.026 -29.568 1.00 42.31 C ATOM 364 C CYS A 23 1.754 -9.859 -30.585 1.00 44.14 C ATOM 365 O CYS A 23 1.166 -10.471 -31.475 1.00 70.41 O ATOM 366 CB CYS A 23 0.269 -9.904 -28.531 1.00 53.14 C ATOM 367 SG CYS A 23 0.847 -9.673 -26.811 1.00 11.34 S ATOM 0 H CYS A 23 -0.390 -8.629 -31.110 1.00 31.13 H new ATOM 0 HA CYS A 23 1.663 -8.398 -29.006 1.00 42.31 H new ATOM 0 HB2 CYS A 23 -0.801 -9.701 -28.570 1.00 53.14 H new ATOM 0 HB3 CYS A 23 0.406 -10.949 -28.808 1.00 53.14 H new ATOM 372 N PRO A 24 3.104 -9.855 -30.416 1.00 33.04 N ATOM 373 CA PRO A 24 3.973 -10.603 -31.308 1.00 55.13 C ATOM 374 C PRO A 24 3.905 -12.102 -31.011 1.00 33.21 C ATOM 375 O PRO A 24 2.894 -12.594 -30.511 1.00 61.54 O ATOM 376 CB PRO A 24 5.358 -10.016 -31.092 1.00 31.44 C ATOM 377 CG PRO A 24 5.298 -9.287 -29.759 1.00 61.13 C ATOM 378 CD PRO A 24 3.835 -9.141 -29.373 1.00 63.21 C ATOM 0 HA PRO A 24 3.677 -10.516 -32.354 1.00 55.13 H new ATOM 0 HB2 PRO A 24 6.116 -10.799 -31.075 1.00 31.44 H new ATOM 0 HB3 PRO A 24 5.623 -9.333 -31.899 1.00 31.44 H new ATOM 0 HG2 PRO A 24 5.841 -9.843 -28.995 1.00 61.13 H new ATOM 0 HG3 PRO A 24 5.772 -8.308 -29.837 1.00 61.13 H new ATOM 0 HD2 PRO A 24 3.640 -9.568 -28.389 1.00 63.21 H new ATOM 0 HD3 PRO A 24 3.540 -8.093 -29.329 1.00 63.21 H new ATOM 386 N ARG A 25 4.993 -12.786 -31.330 1.00 64.24 N ATOM 387 CA ARG A 25 5.070 -14.219 -31.103 1.00 63.45 C ATOM 388 C ARG A 25 6.409 -14.584 -30.459 1.00 1.45 C ATOM 389 O ARG A 25 7.375 -13.828 -30.556 1.00 61.43 O ATOM 390 CB ARG A 25 4.916 -14.993 -32.414 1.00 61.51 C ATOM 391 CG ARG A 25 3.489 -15.521 -32.575 1.00 12.23 C ATOM 392 CD ARG A 25 3.150 -15.745 -34.050 1.00 30.32 C ATOM 393 NE ARG A 25 2.298 -14.642 -34.547 1.00 44.21 N ATOM 394 CZ ARG A 25 2.044 -14.414 -35.843 1.00 24.40 C ATOM 395 NH1 ARG A 25 2.575 -15.212 -36.780 1.00 33.32 N ATOM 396 NH2 ARG A 25 1.260 -13.389 -36.202 1.00 71.01 N ATOM 0 H ARG A 25 5.829 -12.374 -31.744 1.00 64.24 H new ATOM 0 HA ARG A 25 4.254 -14.492 -30.434 1.00 63.45 H new ATOM 0 HB2 ARG A 25 5.165 -14.345 -33.254 1.00 61.51 H new ATOM 0 HB3 ARG A 25 5.620 -15.825 -32.434 1.00 61.51 H new ATOM 0 HG2 ARG A 25 3.380 -16.457 -32.027 1.00 12.23 H new ATOM 0 HG3 ARG A 25 2.784 -14.813 -32.140 1.00 12.23 H new ATOM 0 HD2 ARG A 25 4.066 -15.801 -34.638 1.00 30.32 H new ATOM 0 HD3 ARG A 25 2.634 -16.697 -34.172 1.00 30.32 H new ATOM 0 HE ARG A 25 1.878 -14.016 -33.860 1.00 44.21 H new ATOM 0 HH11 ARG A 25 3.172 -15.992 -36.507 1.00 33.32 H new ATOM 0 HH12 ARG A 25 2.382 -15.039 -37.766 1.00 33.32 H new ATOM 0 HH21 ARG A 25 0.856 -12.782 -35.489 1.00 71.01 H new ATOM 0 HH22 ARG A 25 1.067 -13.216 -37.188 1.00 71.01 H new ATOM 410 N ARG A 26 6.423 -15.741 -29.814 1.00 5.14 N ATOM 411 CA ARG A 26 7.628 -16.214 -29.153 1.00 32.42 C ATOM 412 C ARG A 26 7.869 -15.429 -27.862 1.00 40.33 C ATOM 413 O ARG A 26 8.688 -15.825 -27.034 1.00 52.31 O ATOM 414 CB ARG A 26 8.848 -16.072 -30.064 1.00 64.02 C ATOM 415 CG ARG A 26 9.730 -17.321 -29.999 1.00 1.22 C ATOM 416 CD ARG A 26 10.269 -17.685 -31.384 1.00 10.51 C ATOM 417 NE ARG A 26 10.508 -16.455 -32.173 1.00 24.44 N ATOM 418 CZ ARG A 26 11.591 -15.677 -32.041 1.00 65.51 C ATOM 419 NH1 ARG A 26 12.541 -15.996 -31.151 1.00 63.33 N ATOM 420 NH2 ARG A 26 11.725 -14.581 -32.799 1.00 53.43 N ATOM 0 H ARG A 26 5.620 -16.365 -29.735 1.00 5.14 H new ATOM 0 HA ARG A 26 7.485 -17.269 -28.919 1.00 32.42 H new ATOM 0 HB2 ARG A 26 8.522 -15.906 -31.091 1.00 64.02 H new ATOM 0 HB3 ARG A 26 9.427 -15.198 -29.768 1.00 64.02 H new ATOM 0 HG2 ARG A 26 10.561 -17.148 -29.315 1.00 1.22 H new ATOM 0 HG3 ARG A 26 9.155 -18.156 -29.598 1.00 1.22 H new ATOM 0 HD2 ARG A 26 11.196 -18.250 -31.286 1.00 10.51 H new ATOM 0 HD3 ARG A 26 9.558 -18.328 -31.903 1.00 10.51 H new ATOM 0 HE ARG A 26 9.805 -16.183 -32.860 1.00 24.44 H new ATOM 0 HH11 ARG A 26 12.440 -16.831 -30.574 1.00 63.33 H new ATOM 0 HH12 ARG A 26 13.365 -15.404 -31.051 1.00 63.33 H new ATOM 0 HH21 ARG A 26 11.003 -14.338 -33.477 1.00 53.43 H new ATOM 0 HH22 ARG A 26 12.549 -13.989 -32.698 1.00 53.43 H new ATOM 434 N TYR A 27 7.141 -14.329 -27.732 1.00 22.43 N ATOM 435 CA TYR A 27 7.266 -13.485 -26.556 1.00 52.40 C ATOM 436 C TYR A 27 7.293 -14.325 -25.278 1.00 2.35 C ATOM 437 O TYR A 27 8.340 -14.845 -24.895 1.00 31.13 O ATOM 438 CB TYR A 27 6.021 -12.596 -26.541 1.00 54.25 C ATOM 439 CG TYR A 27 4.767 -13.273 -27.098 1.00 54.43 C ATOM 440 CD1 TYR A 27 4.651 -14.647 -27.063 1.00 33.35 C ATOM 441 CD2 TYR A 27 3.751 -12.508 -27.637 1.00 21.35 C ATOM 442 CE1 TYR A 27 3.470 -15.284 -27.587 1.00 24.34 C ATOM 443 CE2 TYR A 27 2.571 -13.145 -28.161 1.00 32.34 C ATOM 444 CZ TYR A 27 2.489 -14.502 -28.110 1.00 13.21 C ATOM 445 OH TYR A 27 1.374 -15.103 -28.605 1.00 31.41 O ATOM 0 H TYR A 27 6.463 -14.003 -28.421 1.00 22.43 H new ATOM 0 HA TYR A 27 8.191 -12.909 -26.594 1.00 52.40 H new ATOM 0 HB2 TYR A 27 5.826 -12.279 -25.517 1.00 54.25 H new ATOM 0 HB3 TYR A 27 6.223 -11.695 -27.121 1.00 54.25 H new ATOM 0 HD1 TYR A 27 5.446 -15.245 -26.643 1.00 33.35 H new ATOM 0 HD2 TYR A 27 3.842 -11.432 -27.665 1.00 21.35 H new ATOM 0 HE1 TYR A 27 3.366 -16.359 -27.565 1.00 24.34 H new ATOM 0 HE2 TYR A 27 1.769 -12.559 -28.585 1.00 32.34 H new ATOM 0 HH TYR A 27 0.758 -14.421 -28.945 1.00 31.41 H new ATOM 455 N LYS A 28 6.130 -14.431 -24.652 1.00 51.14 N ATOM 456 CA LYS A 28 6.007 -15.199 -23.425 1.00 3.10 C ATOM 457 C LYS A 28 4.650 -14.909 -22.781 1.00 21.33 C ATOM 458 O LYS A 28 4.520 -13.974 -21.993 1.00 0.23 O ATOM 459 CB LYS A 28 7.197 -14.927 -22.502 1.00 32.21 C ATOM 460 CG LYS A 28 8.231 -16.051 -22.596 1.00 3.35 C ATOM 461 CD LYS A 28 9.652 -15.485 -22.643 1.00 61.11 C ATOM 462 CE LYS A 28 10.563 -16.364 -23.503 1.00 4.35 C ATOM 463 NZ LYS A 28 11.278 -17.349 -22.660 1.00 52.03 N ATOM 0 H LYS A 28 5.264 -13.997 -24.972 1.00 51.14 H new ATOM 0 HA LYS A 28 6.037 -16.267 -23.639 1.00 3.10 H new ATOM 0 HB2 LYS A 28 7.661 -13.978 -22.771 1.00 32.21 H new ATOM 0 HB3 LYS A 28 6.850 -14.832 -21.473 1.00 32.21 H new ATOM 0 HG2 LYS A 28 8.129 -16.717 -21.739 1.00 3.35 H new ATOM 0 HG3 LYS A 28 8.044 -16.649 -23.488 1.00 3.35 H new ATOM 0 HD2 LYS A 28 9.631 -14.473 -23.046 1.00 61.11 H new ATOM 0 HD3 LYS A 28 10.054 -15.417 -21.632 1.00 61.11 H new ATOM 0 HE2 LYS A 28 9.971 -16.883 -24.257 1.00 4.35 H new ATOM 0 HE3 LYS A 28 11.282 -15.742 -24.035 1.00 4.35 H new ATOM 0 HZ1 LYS A 28 11.892 -17.938 -23.259 1.00 52.03 H new ATOM 0 HZ2 LYS A 28 11.858 -16.848 -21.957 1.00 52.03 H new ATOM 0 HZ3 LYS A 28 10.587 -17.954 -22.172 1.00 52.03 H new ATOM 477 N GLN A 29 3.673 -15.729 -23.140 1.00 24.21 N ATOM 478 CA GLN A 29 2.331 -15.573 -22.607 1.00 12.24 C ATOM 479 C GLN A 29 2.360 -15.602 -21.077 1.00 63.22 C ATOM 480 O GLN A 29 2.838 -16.566 -20.480 1.00 43.34 O ATOM 481 CB GLN A 29 1.393 -16.649 -23.158 1.00 2.04 C ATOM 482 CG GLN A 29 -0.067 -16.200 -23.073 1.00 41.43 C ATOM 483 CD GLN A 29 -0.920 -17.241 -22.346 1.00 1.22 C ATOM 484 OE1 GLN A 29 -0.451 -18.292 -21.940 1.00 41.42 O ATOM 485 NE2 GLN A 29 -2.195 -16.892 -22.204 1.00 14.32 N ATOM 0 H GLN A 29 3.785 -16.504 -23.794 1.00 24.21 H new ATOM 0 HA GLN A 29 1.946 -14.604 -22.925 1.00 12.24 H new ATOM 0 HB2 GLN A 29 1.651 -16.865 -24.195 1.00 2.04 H new ATOM 0 HB3 GLN A 29 1.526 -17.574 -22.597 1.00 2.04 H new ATOM 0 HG2 GLN A 29 -0.128 -15.246 -22.550 1.00 41.43 H new ATOM 0 HG3 GLN A 29 -0.461 -16.039 -24.077 1.00 41.43 H new ATOM 0 HE21 GLN A 29 -2.522 -15.997 -22.568 1.00 14.32 H new ATOM 0 HE22 GLN A 29 -2.846 -17.519 -21.731 1.00 14.32 H new ATOM 494 N ILE A 30 1.843 -14.535 -20.487 1.00 4.25 N ATOM 495 CA ILE A 30 1.805 -14.426 -19.038 1.00 74.21 C ATOM 496 C ILE A 30 0.483 -13.782 -18.615 1.00 32.45 C ATOM 497 O ILE A 30 0.341 -13.339 -17.476 1.00 32.31 O ATOM 498 CB ILE A 30 3.041 -13.687 -18.523 1.00 24.42 C ATOM 499 CG1 ILE A 30 3.256 -12.379 -19.287 1.00 23.14 C ATOM 500 CG2 ILE A 30 4.277 -14.588 -18.570 1.00 22.23 C ATOM 501 CD1 ILE A 30 3.835 -11.298 -18.371 1.00 61.50 C ATOM 0 H ILE A 30 1.447 -13.738 -20.985 1.00 4.25 H new ATOM 0 HA ILE A 30 1.840 -15.415 -18.580 1.00 74.21 H new ATOM 0 HB ILE A 30 2.872 -13.425 -17.478 1.00 24.42 H new ATOM 0 HG12 ILE A 30 3.931 -12.550 -20.125 1.00 23.14 H new ATOM 0 HG13 ILE A 30 2.309 -12.038 -19.705 1.00 23.14 H new ATOM 0 HG21 ILE A 30 5.142 -14.039 -18.199 1.00 22.23 H new ATOM 0 HG22 ILE A 30 4.110 -15.467 -17.947 1.00 22.23 H new ATOM 0 HG23 ILE A 30 4.460 -14.901 -19.598 1.00 22.23 H new ATOM 0 HD11 ILE A 30 3.978 -10.379 -18.939 1.00 61.50 H new ATOM 0 HD12 ILE A 30 3.146 -11.112 -17.547 1.00 61.50 H new ATOM 0 HD13 ILE A 30 4.794 -11.632 -17.974 1.00 61.50 H new ATOM 513 N GLY A 31 -0.451 -13.751 -19.554 1.00 31.33 N ATOM 514 CA GLY A 31 -1.757 -13.169 -19.292 1.00 65.11 C ATOM 515 C GLY A 31 -2.415 -12.694 -20.589 1.00 61.10 C ATOM 516 O GLY A 31 -1.940 -13.004 -21.680 1.00 44.24 O ATOM 0 H GLY A 31 -0.330 -14.119 -20.497 1.00 31.33 H new ATOM 0 HA2 GLY A 31 -2.396 -13.905 -18.804 1.00 65.11 H new ATOM 0 HA3 GLY A 31 -1.654 -12.330 -18.604 1.00 65.11 H new ATOM 520 N THR A 32 -3.499 -11.950 -20.427 1.00 2.34 N ATOM 521 CA THR A 32 -4.227 -11.429 -21.571 1.00 14.21 C ATOM 522 C THR A 32 -5.411 -10.578 -21.107 1.00 74.30 C ATOM 523 O THR A 32 -5.997 -10.842 -20.058 1.00 61.40 O ATOM 524 CB THR A 32 -4.637 -12.613 -22.449 1.00 43.45 C ATOM 525 OG1 THR A 32 -4.791 -12.045 -23.747 1.00 54.32 O ATOM 526 CG2 THR A 32 -6.030 -13.142 -22.106 1.00 74.40 C ATOM 0 H THR A 32 -3.891 -11.696 -19.520 1.00 2.34 H new ATOM 0 HA THR A 32 -3.603 -10.764 -22.168 1.00 14.21 H new ATOM 0 HB THR A 32 -3.908 -13.416 -22.340 1.00 43.45 H new ATOM 0 HG1 THR A 32 -5.055 -12.744 -24.381 1.00 54.32 H new ATOM 0 HG21 THR A 32 -6.271 -13.981 -22.758 1.00 74.40 H new ATOM 0 HG22 THR A 32 -6.048 -13.473 -21.068 1.00 74.40 H new ATOM 0 HG23 THR A 32 -6.765 -12.350 -22.247 1.00 74.40 H new ATOM 534 N CYS A 33 -5.729 -9.574 -21.911 1.00 62.54 N ATOM 535 CA CYS A 33 -6.833 -8.683 -21.597 1.00 24.45 C ATOM 536 C CYS A 33 -7.958 -8.940 -22.601 1.00 12.53 C ATOM 537 O CYS A 33 -7.809 -9.752 -23.512 1.00 21.32 O ATOM 538 CB CYS A 33 -6.393 -7.218 -21.593 1.00 52.13 C ATOM 539 SG CYS A 33 -5.262 -6.753 -22.954 1.00 42.04 S ATOM 0 H CYS A 33 -5.241 -9.358 -22.780 1.00 62.54 H new ATOM 0 HA CYS A 33 -7.194 -8.888 -20.589 1.00 24.45 H new ATOM 0 HB2 CYS A 33 -7.280 -6.587 -21.645 1.00 52.13 H new ATOM 0 HB3 CYS A 33 -5.904 -7.003 -20.643 1.00 52.13 H new ATOM 544 N GLY A 34 -9.059 -8.231 -22.400 1.00 55.11 N ATOM 545 CA GLY A 34 -10.210 -8.371 -23.277 1.00 22.33 C ATOM 546 C GLY A 34 -9.815 -8.155 -24.739 1.00 3.21 C ATOM 547 O GLY A 34 -9.924 -7.045 -25.257 1.00 51.33 O ATOM 0 H GLY A 34 -9.179 -7.558 -21.643 1.00 55.11 H new ATOM 0 HA2 GLY A 34 -10.645 -9.363 -23.157 1.00 22.33 H new ATOM 0 HA3 GLY A 34 -10.977 -7.651 -22.994 1.00 22.33 H new ATOM 551 N LEU A 35 -9.363 -9.233 -25.362 1.00 74.15 N ATOM 552 CA LEU A 35 -8.951 -9.175 -26.755 1.00 34.13 C ATOM 553 C LEU A 35 -8.070 -10.385 -27.072 1.00 3.40 C ATOM 554 O LEU A 35 -7.050 -10.602 -26.420 1.00 44.21 O ATOM 555 CB LEU A 35 -8.286 -7.832 -27.061 1.00 10.20 C ATOM 556 CG LEU A 35 -9.167 -6.790 -27.753 1.00 43.52 C ATOM 557 CD1 LEU A 35 -8.938 -5.398 -27.160 1.00 54.11 C ATOM 558 CD2 LEU A 35 -8.952 -6.809 -29.268 1.00 21.30 C ATOM 0 H LEU A 35 -9.273 -10.152 -24.928 1.00 74.15 H new ATOM 0 HA LEU A 35 -9.819 -9.231 -27.412 1.00 34.13 H new ATOM 0 HB2 LEU A 35 -7.922 -7.408 -26.125 1.00 10.20 H new ATOM 0 HB3 LEU A 35 -7.414 -8.015 -27.688 1.00 10.20 H new ATOM 0 HG LEU A 35 -10.210 -7.050 -27.572 1.00 43.52 H new ATOM 0 HD11 LEU A 35 -9.576 -4.676 -27.669 1.00 54.11 H new ATOM 0 HD12 LEU A 35 -9.181 -5.411 -26.097 1.00 54.11 H new ATOM 0 HD13 LEU A 35 -7.894 -5.114 -27.290 1.00 54.11 H new ATOM 0 HD21 LEU A 35 -9.590 -6.059 -29.735 1.00 21.30 H new ATOM 0 HD22 LEU A 35 -7.908 -6.587 -29.490 1.00 21.30 H new ATOM 0 HD23 LEU A 35 -9.204 -7.795 -29.659 1.00 21.30 H new ATOM 570 N PRO A 36 -8.507 -11.160 -28.100 1.00 24.40 N ATOM 571 CA PRO A 36 -7.769 -12.342 -28.512 1.00 24.43 C ATOM 572 C PRO A 36 -6.509 -11.959 -29.291 1.00 11.40 C ATOM 573 O PRO A 36 -5.785 -12.828 -29.774 1.00 3.41 O ATOM 574 CB PRO A 36 -8.754 -13.154 -29.337 1.00 41.42 C ATOM 575 CG PRO A 36 -9.852 -12.185 -29.746 1.00 20.22 C ATOM 576 CD PRO A 36 -9.710 -10.934 -28.895 1.00 12.13 C ATOM 0 HA PRO A 36 -7.403 -12.925 -27.667 1.00 24.43 H new ATOM 0 HB2 PRO A 36 -8.268 -13.586 -30.212 1.00 41.42 H new ATOM 0 HB3 PRO A 36 -9.160 -13.982 -28.757 1.00 41.42 H new ATOM 0 HG2 PRO A 36 -9.769 -11.938 -30.804 1.00 20.22 H new ATOM 0 HG3 PRO A 36 -10.833 -12.636 -29.600 1.00 20.22 H new ATOM 0 HD2 PRO A 36 -9.613 -10.043 -29.515 1.00 12.13 H new ATOM 0 HD3 PRO A 36 -10.583 -10.787 -28.259 1.00 12.13 H new ATOM 584 N GLY A 37 -6.286 -10.656 -29.389 1.00 75.31 N ATOM 585 CA GLY A 37 -5.127 -10.147 -30.101 1.00 41.23 C ATOM 586 C GLY A 37 -4.246 -9.301 -29.180 1.00 43.31 C ATOM 587 O GLY A 37 -3.283 -8.683 -29.632 1.00 24.13 O ATOM 0 H GLY A 37 -6.889 -9.938 -28.987 1.00 75.31 H new ATOM 0 HA2 GLY A 37 -4.547 -10.979 -30.501 1.00 41.23 H new ATOM 0 HA3 GLY A 37 -5.452 -9.547 -30.951 1.00 41.23 H new ATOM 591 N THR A 38 -4.607 -9.300 -27.905 1.00 51.34 N ATOM 592 CA THR A 38 -3.861 -8.540 -26.917 1.00 13.33 C ATOM 593 C THR A 38 -3.600 -9.393 -25.674 1.00 32.10 C ATOM 594 O THR A 38 -4.422 -9.432 -24.760 1.00 21.25 O ATOM 595 CB THR A 38 -4.641 -7.257 -26.620 1.00 45.12 C ATOM 596 OG1 THR A 38 -5.056 -6.799 -27.904 1.00 0.52 O ATOM 597 CG2 THR A 38 -3.743 -6.134 -26.096 1.00 63.22 C ATOM 0 H THR A 38 -5.406 -9.814 -27.534 1.00 51.34 H new ATOM 0 HA THR A 38 -2.877 -8.260 -27.294 1.00 13.33 H new ATOM 0 HB THR A 38 -5.422 -7.468 -25.890 1.00 45.12 H new ATOM 0 HG1 THR A 38 -5.571 -5.971 -27.805 1.00 0.52 H new ATOM 0 HG21 THR A 38 -4.346 -5.247 -25.901 1.00 63.22 H new ATOM 0 HG22 THR A 38 -3.261 -6.455 -25.173 1.00 63.22 H new ATOM 0 HG23 THR A 38 -2.982 -5.899 -26.840 1.00 63.22 H new ATOM 605 N LYS A 39 -2.453 -10.056 -25.681 1.00 2.53 N ATOM 606 CA LYS A 39 -2.073 -10.906 -24.565 1.00 51.13 C ATOM 607 C LYS A 39 -0.888 -10.276 -23.830 1.00 34.22 C ATOM 608 O LYS A 39 -0.246 -9.364 -24.347 1.00 42.13 O ATOM 609 CB LYS A 39 -1.810 -12.334 -25.046 1.00 64.31 C ATOM 610 CG LYS A 39 -0.740 -12.356 -26.140 1.00 22.22 C ATOM 611 CD LYS A 39 0.662 -12.449 -25.534 1.00 30.52 C ATOM 612 CE LYS A 39 1.013 -13.897 -25.183 1.00 55.03 C ATOM 613 NZ LYS A 39 2.478 -14.060 -25.060 1.00 4.23 N ATOM 0 H LYS A 39 -1.774 -10.022 -26.442 1.00 2.53 H new ATOM 0 HA LYS A 39 -2.890 -10.981 -23.847 1.00 51.13 H new ATOM 0 HB2 LYS A 39 -1.490 -12.951 -24.207 1.00 64.31 H new ATOM 0 HB3 LYS A 39 -2.734 -12.769 -25.427 1.00 64.31 H new ATOM 0 HG2 LYS A 39 -0.910 -13.204 -26.803 1.00 22.22 H new ATOM 0 HG3 LYS A 39 -0.818 -11.455 -26.748 1.00 22.22 H new ATOM 0 HD2 LYS A 39 1.394 -12.054 -26.239 1.00 30.52 H new ATOM 0 HD3 LYS A 39 0.717 -11.830 -24.638 1.00 30.52 H new ATOM 0 HE2 LYS A 39 0.530 -14.178 -24.247 1.00 55.03 H new ATOM 0 HE3 LYS A 39 0.630 -14.567 -25.953 1.00 55.03 H new ATOM 0 HZ1 LYS A 39 2.700 -15.052 -24.838 1.00 4.23 H new ATOM 0 HZ2 LYS A 39 2.933 -13.796 -25.957 1.00 4.23 H new ATOM 0 HZ3 LYS A 39 2.833 -13.447 -24.298 1.00 4.23 H new ATOM 627 N CYS A 40 -0.635 -10.788 -22.634 1.00 73.34 N ATOM 628 CA CYS A 40 0.461 -10.287 -21.823 1.00 32.55 C ATOM 629 C CYS A 40 1.759 -10.924 -22.322 1.00 71.54 C ATOM 630 O CYS A 40 2.124 -12.018 -21.893 1.00 13.33 O ATOM 631 CB CYS A 40 0.230 -10.555 -20.334 1.00 2.02 C ATOM 632 SG CYS A 40 1.281 -9.570 -19.205 1.00 41.33 S ATOM 0 H CYS A 40 -1.170 -11.544 -22.208 1.00 73.34 H new ATOM 0 HA CYS A 40 0.527 -9.204 -21.925 1.00 32.55 H new ATOM 0 HB2 CYS A 40 -0.816 -10.355 -20.101 1.00 2.02 H new ATOM 0 HB3 CYS A 40 0.403 -11.613 -20.138 1.00 2.02 H new ATOM 637 N CYS A 41 2.421 -10.213 -23.223 1.00 71.43 N ATOM 638 CA CYS A 41 3.671 -10.696 -23.786 1.00 54.33 C ATOM 639 C CYS A 41 4.780 -9.714 -23.403 1.00 62.44 C ATOM 640 O CYS A 41 4.579 -8.501 -23.435 1.00 21.33 O ATOM 641 CB CYS A 41 3.573 -10.884 -25.302 1.00 0.15 C ATOM 642 SG CYS A 41 2.451 -9.713 -26.150 1.00 20.24 S ATOM 0 H CYS A 41 2.116 -9.306 -23.577 1.00 71.43 H new ATOM 0 HA CYS A 41 3.901 -11.680 -23.378 1.00 54.33 H new ATOM 0 HB2 CYS A 41 4.570 -10.785 -25.731 1.00 0.15 H new ATOM 0 HB3 CYS A 41 3.237 -11.900 -25.507 1.00 0.15 H new ATOM 647 N LYS A 42 5.927 -10.276 -23.051 1.00 2.03 N ATOM 648 CA LYS A 42 7.069 -9.466 -22.662 1.00 40.42 C ATOM 649 C LYS A 42 7.403 -8.489 -23.791 1.00 44.32 C ATOM 650 O LYS A 42 6.632 -8.341 -24.738 1.00 21.10 O ATOM 651 CB LYS A 42 8.243 -10.356 -22.252 1.00 24.33 C ATOM 652 CG LYS A 42 7.851 -11.286 -21.102 1.00 35.12 C ATOM 653 CD LYS A 42 7.971 -10.572 -19.754 1.00 35.11 C ATOM 654 CE LYS A 42 9.378 -10.726 -19.175 1.00 64.22 C ATOM 655 NZ LYS A 42 9.688 -9.605 -18.260 1.00 62.01 N ATOM 0 H LYS A 42 6.090 -11.283 -23.027 1.00 2.03 H new ATOM 0 HA LYS A 42 6.830 -8.869 -21.782 1.00 40.42 H new ATOM 0 HB2 LYS A 42 8.571 -10.947 -23.107 1.00 24.33 H new ATOM 0 HB3 LYS A 42 9.087 -9.735 -21.951 1.00 24.33 H new ATOM 0 HG2 LYS A 42 6.828 -11.634 -21.244 1.00 35.12 H new ATOM 0 HG3 LYS A 42 8.491 -12.168 -21.109 1.00 35.12 H new ATOM 0 HD2 LYS A 42 7.738 -9.514 -19.877 1.00 35.11 H new ATOM 0 HD3 LYS A 42 7.240 -10.980 -19.056 1.00 35.11 H new ATOM 0 HE2 LYS A 42 9.456 -11.672 -18.640 1.00 64.22 H new ATOM 0 HE3 LYS A 42 10.109 -10.756 -19.983 1.00 64.22 H new ATOM 0 HZ1 LYS A 42 10.647 -9.725 -17.876 1.00 62.01 H new ATOM 0 HZ2 LYS A 42 9.634 -8.707 -18.781 1.00 62.01 H new ATOM 0 HZ3 LYS A 42 9.001 -9.594 -17.479 1.00 62.01 H new ATOM 669 N LYS A 43 8.554 -7.847 -23.654 1.00 2.33 N ATOM 670 CA LYS A 43 9.000 -6.888 -24.650 1.00 62.04 C ATOM 671 C LYS A 43 10.504 -6.656 -24.492 1.00 22.42 C ATOM 672 O LYS A 43 10.923 -5.709 -23.828 1.00 65.42 O ATOM 673 CB LYS A 43 8.169 -5.606 -24.571 1.00 33.25 C ATOM 674 CG LYS A 43 8.335 -4.765 -25.838 1.00 1.14 C ATOM 675 CD LYS A 43 7.741 -5.480 -27.053 1.00 13.04 C ATOM 676 CE LYS A 43 7.186 -4.474 -28.063 1.00 72.34 C ATOM 677 NZ LYS A 43 8.222 -3.484 -28.431 1.00 42.14 N ATOM 0 H LYS A 43 9.191 -7.972 -22.868 1.00 2.33 H new ATOM 0 HA LYS A 43 8.841 -7.282 -25.654 1.00 62.04 H new ATOM 0 HB2 LYS A 43 7.118 -5.858 -24.433 1.00 33.25 H new ATOM 0 HB3 LYS A 43 8.474 -5.024 -23.701 1.00 33.25 H new ATOM 0 HG2 LYS A 43 7.846 -3.800 -25.705 1.00 1.14 H new ATOM 0 HG3 LYS A 43 9.393 -4.565 -26.010 1.00 1.14 H new ATOM 0 HD2 LYS A 43 8.506 -6.094 -27.528 1.00 13.04 H new ATOM 0 HD3 LYS A 43 6.947 -6.153 -26.731 1.00 13.04 H new ATOM 0 HE2 LYS A 43 6.842 -4.997 -28.955 1.00 72.34 H new ATOM 0 HE3 LYS A 43 6.321 -3.964 -27.639 1.00 72.34 H new ATOM 0 HZ1 LYS A 43 7.918 -2.962 -29.277 1.00 42.14 H new ATOM 0 HZ2 LYS A 43 8.361 -2.818 -27.644 1.00 42.14 H new ATOM 0 HZ3 LYS A 43 9.117 -3.975 -28.630 1.00 42.14 H new ATOM 691 N PRO A 44 11.295 -7.561 -25.129 1.00 3.22 N ATOM 692 CA PRO A 44 12.744 -7.464 -25.065 1.00 33.21 C ATOM 693 C PRO A 44 13.258 -6.333 -25.958 1.00 72.42 C ATOM 694 O PRO A 44 14.112 -5.551 -25.545 1.00 65.23 O ATOM 695 CB PRO A 44 13.248 -8.833 -25.490 1.00 64.41 C ATOM 696 CG PRO A 44 12.091 -9.496 -26.219 1.00 61.24 C ATOM 697 CD PRO A 44 10.834 -8.695 -25.924 1.00 33.03 C ATOM 0 HA PRO A 44 13.106 -7.213 -24.068 1.00 33.21 H new ATOM 0 HB2 PRO A 44 14.119 -8.744 -26.139 1.00 64.41 H new ATOM 0 HB3 PRO A 44 13.554 -9.422 -24.625 1.00 64.41 H new ATOM 0 HG2 PRO A 44 12.282 -9.525 -27.292 1.00 61.24 H new ATOM 0 HG3 PRO A 44 11.973 -10.528 -25.888 1.00 61.24 H new ATOM 0 HD2 PRO A 44 10.351 -8.364 -26.843 1.00 33.03 H new ATOM 0 HD3 PRO A 44 10.104 -9.291 -25.377 1.00 33.03 H new TER 705 PRO A 44