USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.601 K(o=-0.6,f=-1.3) USER MOD Single : A 5 THR OG1 : rot -54:sc= 0.747! USER MOD Single : A 7 GLN : amide:sc= -1.67 K(o=-1.7,f=-4.7!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 15:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= -14.2! C(o=-14!,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= -0.21 K(o=-0.21,f=-1.2!) USER MOD Single : A 32 THR OG1 : rot 180:sc= -1.15 USER MOD Single : A 38 THR OG1 : rot 57:sc= 0.13 USER MOD Single : A 39 LYS NZ :NH3+ 152:sc= -3.41! (180deg=-6.6!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.791 -1.079 -7.064 1.00 63.33 N ATOM 2 CA GLY A 1 3.489 -1.734 -5.971 1.00 5.01 C ATOM 3 C GLY A 1 2.713 -1.591 -4.660 1.00 51.44 C ATOM 4 O GLY A 1 3.000 -0.703 -3.859 1.00 14.32 O ATOM 0 H1 GLY A 1 3.338 -1.191 -7.942 1.00 63.33 H new ATOM 0 H2 GLY A 1 1.852 -1.510 -7.184 1.00 63.33 H new ATOM 0 H3 GLY A 1 2.683 -0.067 -6.850 1.00 63.33 H new ATOM 0 HA2 GLY A 1 3.626 -2.790 -6.203 1.00 5.01 H new ATOM 0 HA3 GLY A 1 4.483 -1.301 -5.858 1.00 5.01 H new ATOM 8 N ILE A 2 1.745 -2.478 -4.483 1.00 51.42 N ATOM 9 CA ILE A 2 0.925 -2.461 -3.284 1.00 30.13 C ATOM 10 C ILE A 2 0.136 -3.769 -3.192 1.00 42.13 C ATOM 11 O ILE A 2 0.136 -4.427 -2.153 1.00 5.30 O ATOM 12 CB ILE A 2 0.046 -1.209 -3.253 1.00 31.20 C ATOM 13 CG1 ILE A 2 -0.809 -1.171 -1.985 1.00 1.55 C ATOM 14 CG2 ILE A 2 -0.805 -1.105 -4.521 1.00 24.24 C ATOM 15 CD1 ILE A 2 -1.041 0.270 -1.524 1.00 30.25 C ATOM 0 H ILE A 2 1.510 -3.213 -5.150 1.00 51.42 H new ATOM 0 HA ILE A 2 1.552 -2.403 -2.395 1.00 30.13 H new ATOM 0 HB ILE A 2 0.697 -0.335 -3.229 1.00 31.20 H new ATOM 0 HG12 ILE A 2 -1.767 -1.655 -2.173 1.00 1.55 H new ATOM 0 HG13 ILE A 2 -0.317 -1.735 -1.193 1.00 1.55 H new ATOM 0 HG21 ILE A 2 -1.420 -0.207 -4.474 1.00 24.24 H new ATOM 0 HG22 ILE A 2 -0.153 -1.053 -5.393 1.00 24.24 H new ATOM 0 HG23 ILE A 2 -1.448 -1.981 -4.600 1.00 24.24 H new ATOM 0 HD11 ILE A 2 -1.651 0.269 -0.621 1.00 30.25 H new ATOM 0 HD12 ILE A 2 -0.082 0.743 -1.313 1.00 30.25 H new ATOM 0 HD13 ILE A 2 -1.555 0.825 -2.309 1.00 30.25 H new ATOM 27 N ILE A 3 -0.517 -4.107 -4.294 1.00 55.31 N ATOM 28 CA ILE A 3 -1.309 -5.324 -4.351 1.00 63.13 C ATOM 29 C ILE A 3 -1.400 -5.800 -5.803 1.00 23.25 C ATOM 30 O ILE A 3 -2.495 -5.951 -6.343 1.00 5.43 O ATOM 31 CB ILE A 3 -2.671 -5.110 -3.688 1.00 5.22 C ATOM 32 CG1 ILE A 3 -3.446 -6.425 -3.591 1.00 55.12 C ATOM 33 CG2 ILE A 3 -3.469 -4.025 -4.413 1.00 52.04 C ATOM 34 CD1 ILE A 3 -3.856 -6.715 -2.146 1.00 11.12 C ATOM 0 H ILE A 3 -0.514 -3.559 -5.155 1.00 55.31 H new ATOM 0 HA ILE A 3 -0.826 -6.119 -3.783 1.00 63.13 H new ATOM 0 HB ILE A 3 -2.504 -4.760 -2.669 1.00 5.22 H new ATOM 0 HG12 ILE A 3 -4.334 -6.375 -4.222 1.00 55.12 H new ATOM 0 HG13 ILE A 3 -2.832 -7.242 -3.969 1.00 55.12 H new ATOM 0 HG21 ILE A 3 -4.433 -3.893 -3.922 1.00 52.04 H new ATOM 0 HG22 ILE A 3 -2.916 -3.086 -4.385 1.00 52.04 H new ATOM 0 HG23 ILE A 3 -3.628 -4.322 -5.450 1.00 52.04 H new ATOM 0 HD11 ILE A 3 -4.405 -7.655 -2.105 1.00 11.12 H new ATOM 0 HD12 ILE A 3 -2.965 -6.788 -1.523 1.00 11.12 H new ATOM 0 HD13 ILE A 3 -4.490 -5.908 -1.779 1.00 11.12 H new ATOM 46 N ASN A 4 -0.235 -6.024 -6.392 1.00 63.24 N ATOM 47 CA ASN A 4 -0.169 -6.480 -7.771 1.00 31.25 C ATOM 48 C ASN A 4 0.845 -7.621 -7.878 1.00 42.41 C ATOM 49 O ASN A 4 1.973 -7.500 -7.402 1.00 71.10 O ATOM 50 CB ASN A 4 0.285 -5.355 -8.702 1.00 54.41 C ATOM 51 CG ASN A 4 -0.782 -4.262 -8.802 1.00 71.43 C ATOM 52 OD1 ASN A 4 -1.916 -4.425 -8.383 1.00 30.54 O ATOM 53 ND2 ASN A 4 -0.357 -3.143 -9.381 1.00 11.45 N ATOM 0 H ASN A 4 0.671 -5.898 -5.940 1.00 63.24 H new ATOM 0 HA ASN A 4 -1.165 -6.811 -8.065 1.00 31.25 H new ATOM 0 HB2 ASN A 4 1.217 -4.926 -8.333 1.00 54.41 H new ATOM 0 HB3 ASN A 4 0.491 -5.759 -9.693 1.00 54.41 H new ATOM 0 HD21 ASN A 4 -0.994 -2.355 -9.497 1.00 11.45 H new ATOM 0 HD22 ASN A 4 0.606 -3.073 -9.710 1.00 11.45 H new ATOM 60 N THR A 5 0.408 -8.702 -8.507 1.00 14.25 N ATOM 61 CA THR A 5 1.263 -9.863 -8.683 1.00 2.14 C ATOM 62 C THR A 5 1.110 -10.429 -10.096 1.00 33.04 C ATOM 63 O THR A 5 1.530 -11.552 -10.367 1.00 65.53 O ATOM 64 CB THR A 5 0.923 -10.872 -7.584 1.00 4.44 C ATOM 65 OG1 THR A 5 1.612 -12.056 -7.975 1.00 23.24 O ATOM 66 CG2 THR A 5 -0.552 -11.277 -7.597 1.00 21.03 C ATOM 0 H THR A 5 -0.528 -8.798 -8.901 1.00 14.25 H new ATOM 0 HA THR A 5 2.316 -9.597 -8.586 1.00 2.14 H new ATOM 0 HB THR A 5 1.174 -10.448 -6.612 1.00 4.44 H new ATOM 0 HG1 THR A 5 1.356 -12.297 -8.890 1.00 23.24 H new ATOM 0 HG21 THR A 5 -0.739 -11.994 -6.798 1.00 21.03 H new ATOM 0 HG22 THR A 5 -1.173 -10.394 -7.446 1.00 21.03 H new ATOM 0 HG23 THR A 5 -0.796 -11.732 -8.557 1.00 21.03 H new ATOM 74 N LEU A 6 0.506 -9.625 -10.958 1.00 51.03 N ATOM 75 CA LEU A 6 0.292 -10.032 -12.337 1.00 15.33 C ATOM 76 C LEU A 6 -0.934 -10.945 -12.410 1.00 11.31 C ATOM 77 O LEU A 6 -1.220 -11.682 -11.468 1.00 34.01 O ATOM 78 CB LEU A 6 1.562 -10.660 -12.914 1.00 33.04 C ATOM 79 CG LEU A 6 1.466 -12.140 -13.291 1.00 42.45 C ATOM 80 CD1 LEU A 6 0.518 -12.343 -14.475 1.00 63.10 C ATOM 81 CD2 LEU A 6 2.853 -12.728 -13.560 1.00 51.40 C ATOM 0 H LEU A 6 0.158 -8.694 -10.729 1.00 51.03 H new ATOM 0 HA LEU A 6 0.082 -9.164 -12.962 1.00 15.33 H new ATOM 0 HB2 LEU A 6 1.851 -10.097 -13.802 1.00 33.04 H new ATOM 0 HB3 LEU A 6 2.365 -10.542 -12.186 1.00 33.04 H new ATOM 0 HG LEU A 6 1.045 -12.682 -12.444 1.00 42.45 H new ATOM 0 HD11 LEU A 6 0.467 -13.403 -14.723 1.00 63.10 H new ATOM 0 HD12 LEU A 6 -0.477 -11.984 -14.210 1.00 63.10 H new ATOM 0 HD13 LEU A 6 0.887 -11.786 -15.336 1.00 63.10 H new ATOM 0 HD21 LEU A 6 2.757 -13.781 -13.826 1.00 51.40 H new ATOM 0 HD22 LEU A 6 3.324 -12.188 -14.381 1.00 51.40 H new ATOM 0 HD23 LEU A 6 3.468 -12.635 -12.665 1.00 51.40 H new ATOM 93 N GLN A 7 -1.625 -10.865 -13.538 1.00 22.43 N ATOM 94 CA GLN A 7 -2.813 -11.675 -13.746 1.00 70.31 C ATOM 95 C GLN A 7 -3.040 -11.910 -15.241 1.00 11.12 C ATOM 96 O GLN A 7 -2.754 -12.991 -15.754 1.00 13.24 O ATOM 97 CB GLN A 7 -4.039 -11.027 -13.100 1.00 40.45 C ATOM 98 CG GLN A 7 -3.985 -11.148 -11.576 1.00 60.22 C ATOM 99 CD GLN A 7 -3.915 -12.615 -11.145 1.00 54.34 C ATOM 100 OE1 GLN A 7 -4.474 -13.500 -11.772 1.00 41.14 O ATOM 101 NE2 GLN A 7 -3.200 -12.821 -10.043 1.00 75.41 N ATOM 0 H GLN A 7 -1.385 -10.252 -14.317 1.00 22.43 H new ATOM 0 HA GLN A 7 -2.659 -12.641 -13.266 1.00 70.31 H new ATOM 0 HB2 GLN A 7 -4.091 -9.976 -13.383 1.00 40.45 H new ATOM 0 HB3 GLN A 7 -4.946 -11.503 -13.474 1.00 40.45 H new ATOM 0 HG2 GLN A 7 -3.116 -10.611 -11.195 1.00 60.22 H new ATOM 0 HG3 GLN A 7 -4.866 -10.678 -11.139 1.00 60.22 H new ATOM 0 HE21 GLN A 7 -2.758 -12.034 -9.567 1.00 75.41 H new ATOM 0 HE22 GLN A 7 -3.093 -13.766 -9.674 1.00 75.41 H new ATOM 110 N LYS A 8 -3.552 -10.880 -15.898 1.00 1.51 N ATOM 111 CA LYS A 8 -3.821 -10.960 -17.324 1.00 4.13 C ATOM 112 C LYS A 8 -4.513 -9.675 -17.781 1.00 11.50 C ATOM 113 O LYS A 8 -3.867 -8.771 -18.309 1.00 63.12 O ATOM 114 CB LYS A 8 -4.607 -12.231 -17.650 1.00 24.41 C ATOM 115 CG LYS A 8 -5.704 -12.479 -16.613 1.00 54.42 C ATOM 116 CD LYS A 8 -5.615 -13.898 -16.048 1.00 13.41 C ATOM 117 CE LYS A 8 -5.886 -13.906 -14.542 1.00 53.12 C ATOM 118 NZ LYS A 8 -6.974 -14.855 -14.217 1.00 15.23 N ATOM 0 H LYS A 8 -3.788 -9.985 -15.469 1.00 1.51 H new ATOM 0 HA LYS A 8 -2.889 -11.037 -17.884 1.00 4.13 H new ATOM 0 HB2 LYS A 8 -5.052 -12.143 -18.641 1.00 24.41 H new ATOM 0 HB3 LYS A 8 -3.929 -13.084 -17.679 1.00 24.41 H new ATOM 0 HG2 LYS A 8 -5.614 -11.755 -15.803 1.00 54.42 H new ATOM 0 HG3 LYS A 8 -6.682 -12.326 -17.070 1.00 54.42 H new ATOM 0 HD2 LYS A 8 -6.335 -14.541 -16.554 1.00 13.41 H new ATOM 0 HD3 LYS A 8 -4.626 -14.311 -16.245 1.00 13.41 H new ATOM 0 HE2 LYS A 8 -4.980 -14.185 -14.005 1.00 53.12 H new ATOM 0 HE3 LYS A 8 -6.158 -12.904 -14.210 1.00 53.12 H new ATOM 0 HZ1 LYS A 8 -7.146 -14.848 -13.191 1.00 15.23 H new ATOM 0 HZ2 LYS A 8 -7.842 -14.572 -14.715 1.00 15.23 H new ATOM 0 HZ3 LYS A 8 -6.700 -15.813 -14.516 1.00 15.23 H new ATOM 132 N TYR A 9 -5.819 -9.633 -17.561 1.00 70.43 N ATOM 133 CA TYR A 9 -6.606 -8.474 -17.944 1.00 52.33 C ATOM 134 C TYR A 9 -5.890 -7.176 -17.565 1.00 53.43 C ATOM 135 O TYR A 9 -6.146 -6.127 -18.154 1.00 54.43 O ATOM 136 CB TYR A 9 -7.913 -8.571 -17.154 1.00 24.11 C ATOM 137 CG TYR A 9 -7.760 -8.273 -15.661 1.00 33.20 C ATOM 138 CD1 TYR A 9 -6.729 -8.846 -14.945 1.00 5.42 C ATOM 139 CD2 TYR A 9 -8.654 -7.432 -15.030 1.00 74.14 C ATOM 140 CE1 TYR A 9 -6.585 -8.565 -13.540 1.00 32.24 C ATOM 141 CE2 TYR A 9 -8.511 -7.152 -13.625 1.00 51.32 C ATOM 142 CZ TYR A 9 -7.483 -7.732 -12.949 1.00 75.02 C ATOM 143 OH TYR A 9 -7.348 -7.467 -11.622 1.00 70.22 O ATOM 0 H TYR A 9 -6.352 -10.384 -17.122 1.00 70.43 H new ATOM 0 HA TYR A 9 -6.769 -8.460 -19.022 1.00 52.33 H new ATOM 0 HB2 TYR A 9 -8.636 -7.876 -17.581 1.00 24.11 H new ATOM 0 HB3 TYR A 9 -8.325 -9.573 -17.274 1.00 24.11 H new ATOM 0 HD1 TYR A 9 -6.030 -9.505 -15.438 1.00 5.42 H new ATOM 0 HD2 TYR A 9 -9.461 -6.984 -15.590 1.00 74.14 H new ATOM 0 HE1 TYR A 9 -5.782 -9.006 -12.968 1.00 32.24 H new ATOM 0 HE2 TYR A 9 -9.204 -6.496 -13.119 1.00 51.32 H new ATOM 0 HH TYR A 9 -8.059 -6.856 -11.336 1.00 70.22 H new ATOM 153 N TYR A 10 -5.007 -7.289 -16.584 1.00 73.01 N ATOM 154 CA TYR A 10 -4.253 -6.138 -16.120 1.00 4.54 C ATOM 155 C TYR A 10 -2.796 -6.513 -15.841 1.00 43.22 C ATOM 156 O TYR A 10 -2.049 -5.728 -15.259 1.00 12.34 O ATOM 157 CB TYR A 10 -4.913 -5.700 -14.811 1.00 32.54 C ATOM 158 CG TYR A 10 -4.230 -6.248 -13.556 1.00 34.21 C ATOM 159 CD1 TYR A 10 -3.720 -7.531 -13.552 1.00 1.40 C ATOM 160 CD2 TYR A 10 -4.125 -5.460 -12.428 1.00 20.22 C ATOM 161 CE1 TYR A 10 -3.077 -8.046 -12.371 1.00 33.20 C ATOM 162 CE2 TYR A 10 -3.482 -5.976 -11.247 1.00 13.21 C ATOM 163 CZ TYR A 10 -2.990 -7.243 -11.277 1.00 31.33 C ATOM 164 OH TYR A 10 -2.383 -7.730 -10.161 1.00 71.24 O ATOM 0 H TYR A 10 -4.797 -8.161 -16.098 1.00 73.01 H new ATOM 0 HA TYR A 10 -4.255 -5.350 -16.873 1.00 4.54 H new ATOM 0 HB2 TYR A 10 -4.916 -4.611 -14.764 1.00 32.54 H new ATOM 0 HB3 TYR A 10 -5.954 -6.022 -14.816 1.00 32.54 H new ATOM 0 HD1 TYR A 10 -3.803 -8.148 -14.434 1.00 1.40 H new ATOM 0 HD2 TYR A 10 -4.525 -4.457 -12.431 1.00 20.22 H new ATOM 0 HE1 TYR A 10 -2.673 -9.047 -12.354 1.00 33.20 H new ATOM 0 HE2 TYR A 10 -3.393 -5.370 -10.358 1.00 13.21 H new ATOM 0 HH TYR A 10 -1.877 -8.537 -10.390 1.00 71.24 H new ATOM 174 N CYS A 11 -2.435 -7.713 -16.271 1.00 23.02 N ATOM 175 CA CYS A 11 -1.080 -8.202 -16.075 1.00 55.11 C ATOM 176 C CYS A 11 -0.110 -7.051 -16.349 1.00 31.15 C ATOM 177 O CYS A 11 -0.100 -6.490 -17.443 1.00 65.22 O ATOM 178 CB CYS A 11 -0.786 -9.418 -16.955 1.00 24.40 C ATOM 179 SG CYS A 11 0.855 -9.400 -17.766 1.00 11.44 S ATOM 0 H CYS A 11 -3.057 -8.361 -16.754 1.00 23.02 H new ATOM 0 HA CYS A 11 -0.958 -8.542 -15.047 1.00 55.11 H new ATOM 0 HB2 CYS A 11 -0.864 -10.318 -16.345 1.00 24.40 H new ATOM 0 HB3 CYS A 11 -1.555 -9.487 -17.724 1.00 24.40 H new ATOM 184 N ARG A 12 0.682 -6.733 -15.335 1.00 33.42 N ATOM 185 CA ARG A 12 1.653 -5.660 -15.452 1.00 44.52 C ATOM 186 C ARG A 12 2.954 -6.185 -16.063 1.00 51.14 C ATOM 187 O ARG A 12 3.219 -7.386 -16.031 1.00 15.31 O ATOM 188 CB ARG A 12 1.954 -5.037 -14.087 1.00 63.43 C ATOM 189 CG ARG A 12 0.804 -4.140 -13.628 1.00 55.32 C ATOM 190 CD ARG A 12 1.303 -3.055 -12.672 1.00 15.33 C ATOM 191 NE ARG A 12 0.166 -2.230 -12.205 1.00 51.41 N ATOM 192 CZ ARG A 12 0.288 -0.983 -11.728 1.00 62.43 C ATOM 193 NH1 ARG A 12 1.497 -0.411 -11.652 1.00 41.33 N ATOM 194 NH2 ARG A 12 -0.799 -0.310 -11.328 1.00 3.44 N ATOM 0 H ARG A 12 0.670 -7.200 -14.429 1.00 33.42 H new ATOM 0 HA ARG A 12 1.225 -4.896 -16.101 1.00 44.52 H new ATOM 0 HB2 ARG A 12 2.121 -5.825 -13.353 1.00 63.43 H new ATOM 0 HB3 ARG A 12 2.874 -4.455 -14.144 1.00 63.43 H new ATOM 0 HG2 ARG A 12 0.331 -3.677 -14.494 1.00 55.32 H new ATOM 0 HG3 ARG A 12 0.043 -4.743 -13.134 1.00 55.32 H new ATOM 0 HD2 ARG A 12 1.805 -3.513 -11.820 1.00 15.33 H new ATOM 0 HD3 ARG A 12 2.037 -2.426 -13.175 1.00 15.33 H new ATOM 0 HE ARG A 12 -0.769 -2.636 -12.249 1.00 51.41 H new ATOM 0 HH11 ARG A 12 2.324 -0.924 -11.957 1.00 41.33 H new ATOM 0 HH12 ARG A 12 1.590 0.538 -11.289 1.00 41.33 H new ATOM 0 HH21 ARG A 12 -1.719 -0.746 -11.386 1.00 3.44 H new ATOM 0 HH22 ARG A 12 -0.707 0.639 -10.965 1.00 3.44 H new ATOM 208 N VAL A 13 3.731 -5.260 -16.607 1.00 3.35 N ATOM 209 CA VAL A 13 4.998 -5.615 -17.224 1.00 52.42 C ATOM 210 C VAL A 13 5.925 -4.397 -17.213 1.00 33.44 C ATOM 211 O VAL A 13 6.533 -4.086 -16.190 1.00 65.01 O ATOM 212 CB VAL A 13 4.757 -6.170 -18.630 1.00 2.54 C ATOM 213 CG1 VAL A 13 4.501 -7.677 -18.587 1.00 61.33 C ATOM 214 CG2 VAL A 13 3.604 -5.436 -19.319 1.00 25.44 C ATOM 0 H VAL A 13 3.508 -4.265 -16.633 1.00 3.35 H new ATOM 0 HA VAL A 13 5.492 -6.404 -16.657 1.00 52.42 H new ATOM 0 HB VAL A 13 5.660 -6.000 -19.217 1.00 2.54 H new ATOM 0 HG11 VAL A 13 4.333 -8.046 -19.599 1.00 61.33 H new ATOM 0 HG12 VAL A 13 5.366 -8.181 -18.156 1.00 61.33 H new ATOM 0 HG13 VAL A 13 3.621 -7.879 -17.976 1.00 61.33 H new ATOM 0 HG21 VAL A 13 3.454 -5.850 -20.316 1.00 25.44 H new ATOM 0 HG22 VAL A 13 2.693 -5.559 -18.734 1.00 25.44 H new ATOM 0 HG23 VAL A 13 3.843 -4.376 -19.398 1.00 25.44 H new ATOM 224 N ARG A 14 6.003 -3.742 -18.361 1.00 72.14 N ATOM 225 CA ARG A 14 6.845 -2.566 -18.496 1.00 43.03 C ATOM 226 C ARG A 14 6.187 -1.546 -19.428 1.00 5.12 C ATOM 227 O ARG A 14 6.316 -1.640 -20.647 1.00 71.54 O ATOM 228 CB ARG A 14 8.223 -2.936 -19.048 1.00 64.04 C ATOM 229 CG ARG A 14 9.232 -3.136 -17.916 1.00 22.25 C ATOM 230 CD ARG A 14 10.571 -3.641 -18.457 1.00 4.33 C ATOM 231 NE ARG A 14 11.338 -4.300 -17.376 1.00 31.10 N ATOM 232 CZ ARG A 14 12.596 -4.740 -17.509 1.00 24.54 C ATOM 233 NH1 ARG A 14 13.238 -4.594 -18.676 1.00 31.51 N ATOM 234 NH2 ARG A 14 13.214 -5.327 -16.474 1.00 33.03 N ATOM 0 H ARG A 14 5.497 -4.003 -19.207 1.00 72.14 H new ATOM 0 HA ARG A 14 6.968 -2.131 -17.504 1.00 43.03 H new ATOM 0 HB2 ARG A 14 8.149 -3.849 -19.639 1.00 64.04 H new ATOM 0 HB3 ARG A 14 8.573 -2.150 -19.717 1.00 64.04 H new ATOM 0 HG2 ARG A 14 9.381 -2.195 -17.387 1.00 22.25 H new ATOM 0 HG3 ARG A 14 8.836 -3.849 -17.193 1.00 22.25 H new ATOM 0 HD2 ARG A 14 10.401 -4.343 -19.274 1.00 4.33 H new ATOM 0 HD3 ARG A 14 11.144 -2.809 -18.866 1.00 4.33 H new ATOM 0 HE ARG A 14 10.880 -4.427 -16.474 1.00 31.10 H new ATOM 0 HH11 ARG A 14 12.769 -4.147 -19.464 1.00 31.51 H new ATOM 0 HH12 ARG A 14 14.196 -4.929 -18.776 1.00 31.51 H new ATOM 0 HH21 ARG A 14 12.726 -5.439 -15.585 1.00 33.03 H new ATOM 0 HH22 ARG A 14 14.172 -5.662 -16.575 1.00 33.03 H new ATOM 248 N GLY A 15 5.497 -0.594 -18.817 1.00 42.25 N ATOM 249 CA GLY A 15 4.819 0.443 -19.577 1.00 20.21 C ATOM 250 C GLY A 15 3.865 -0.167 -20.606 1.00 42.33 C ATOM 251 O GLY A 15 4.304 -0.721 -21.613 1.00 21.02 O ATOM 0 H GLY A 15 5.393 -0.519 -17.805 1.00 42.25 H new ATOM 0 HA2 GLY A 15 4.263 1.091 -18.899 1.00 20.21 H new ATOM 0 HA3 GLY A 15 5.555 1.068 -20.083 1.00 20.21 H new ATOM 255 N ALA A 16 2.578 -0.044 -20.318 1.00 52.55 N ATOM 256 CA ALA A 16 1.558 -0.575 -21.207 1.00 21.44 C ATOM 257 C ALA A 16 1.434 -2.085 -20.988 1.00 44.31 C ATOM 258 O ALA A 16 2.440 -2.785 -20.884 1.00 3.13 O ATOM 259 CB ALA A 16 1.907 -0.223 -22.654 1.00 10.51 C ATOM 0 H ALA A 16 2.218 0.416 -19.482 1.00 52.55 H new ATOM 0 HA ALA A 16 0.588 -0.128 -20.988 1.00 21.44 H new ATOM 0 HB1 ALA A 16 1.142 -0.621 -23.320 1.00 10.51 H new ATOM 0 HB2 ALA A 16 1.955 0.860 -22.763 1.00 10.51 H new ATOM 0 HB3 ALA A 16 2.873 -0.657 -22.911 1.00 10.51 H new ATOM 265 N ILE A 17 0.192 -2.541 -20.925 1.00 63.43 N ATOM 266 CA ILE A 17 -0.076 -3.955 -20.721 1.00 40.20 C ATOM 267 C ILE A 17 -0.576 -4.569 -22.030 1.00 42.11 C ATOM 268 O ILE A 17 -1.394 -3.971 -22.728 1.00 23.21 O ATOM 269 CB ILE A 17 -1.032 -4.154 -19.544 1.00 15.14 C ATOM 270 CG1 ILE A 17 -2.052 -5.254 -19.846 1.00 12.05 C ATOM 271 CG2 ILE A 17 -1.708 -2.837 -19.157 1.00 50.52 C ATOM 272 CD1 ILE A 17 -2.627 -5.839 -18.554 1.00 2.54 C ATOM 0 H ILE A 17 -0.640 -1.957 -21.012 1.00 63.43 H new ATOM 0 HA ILE A 17 0.839 -4.481 -20.451 1.00 40.20 H new ATOM 0 HB ILE A 17 -0.449 -4.482 -18.683 1.00 15.14 H new ATOM 0 HG12 ILE A 17 -2.859 -4.849 -20.457 1.00 12.05 H new ATOM 0 HG13 ILE A 17 -1.578 -6.044 -20.428 1.00 12.05 H new ATOM 0 HG21 ILE A 17 -2.382 -3.007 -18.318 1.00 50.52 H new ATOM 0 HG22 ILE A 17 -0.949 -2.109 -18.871 1.00 50.52 H new ATOM 0 HG23 ILE A 17 -2.275 -2.456 -20.006 1.00 50.52 H new ATOM 0 HD11 ILE A 17 -3.349 -6.618 -18.797 1.00 2.54 H new ATOM 0 HD12 ILE A 17 -1.821 -6.265 -17.957 1.00 2.54 H new ATOM 0 HD13 ILE A 17 -3.121 -5.051 -17.986 1.00 2.54 H new ATOM 284 N CYS A 18 -0.063 -5.755 -22.324 1.00 13.11 N ATOM 285 CA CYS A 18 -0.447 -6.457 -23.537 1.00 14.41 C ATOM 286 C CYS A 18 -0.090 -5.575 -24.735 1.00 62.43 C ATOM 287 O CYS A 18 -0.274 -4.360 -24.693 1.00 43.14 O ATOM 288 CB CYS A 18 -1.931 -6.833 -23.527 1.00 45.53 C ATOM 289 SG CYS A 18 -3.053 -5.546 -24.187 1.00 25.20 S ATOM 0 H CYS A 18 0.615 -6.247 -21.743 1.00 13.11 H new ATOM 0 HA CYS A 18 0.099 -7.398 -23.604 1.00 14.41 H new ATOM 0 HB2 CYS A 18 -2.064 -7.745 -24.109 1.00 45.53 H new ATOM 0 HB3 CYS A 18 -2.226 -7.062 -22.503 1.00 45.53 H new ATOM 294 N HIS A 19 0.415 -6.223 -25.775 1.00 52.45 N ATOM 295 CA HIS A 19 0.800 -5.513 -26.984 1.00 11.15 C ATOM 296 C HIS A 19 -0.402 -4.738 -27.529 1.00 4.15 C ATOM 297 O HIS A 19 -1.515 -5.260 -27.570 1.00 4.31 O ATOM 298 CB HIS A 19 1.400 -6.475 -28.011 1.00 4.24 C ATOM 299 CG HIS A 19 1.929 -5.796 -29.252 1.00 21.32 C ATOM 300 ND1 HIS A 19 1.185 -4.887 -29.984 1.00 23.22 N ATOM 301 CD2 HIS A 19 3.135 -5.903 -29.881 1.00 14.11 C ATOM 302 CE1 HIS A 19 1.920 -4.473 -31.006 1.00 15.33 C ATOM 303 NE2 HIS A 19 3.127 -5.104 -30.941 1.00 0.35 N ATOM 0 H HIS A 19 0.566 -7.231 -25.806 1.00 52.45 H new ATOM 0 HA HIS A 19 1.580 -4.788 -26.752 1.00 11.15 H new ATOM 0 HB2 HIS A 19 2.210 -7.033 -27.541 1.00 4.24 H new ATOM 0 HB3 HIS A 19 0.640 -7.200 -28.302 1.00 4.24 H new ATOM 0 HD1 HIS A 19 0.233 -4.587 -29.773 1.00 23.22 H new ATOM 0 HD2 HIS A 19 3.957 -6.531 -29.569 1.00 14.11 H new ATOM 0 HE1 HIS A 19 1.616 -3.761 -31.759 1.00 15.33 H new ATOM 312 N PRO A 20 -0.128 -3.472 -27.944 1.00 33.02 N ATOM 313 CA PRO A 20 -1.174 -2.620 -28.484 1.00 44.25 C ATOM 314 C PRO A 20 -1.545 -3.043 -29.907 1.00 33.20 C ATOM 315 O PRO A 20 -0.687 -3.477 -30.674 1.00 21.34 O ATOM 316 CB PRO A 20 -0.609 -1.211 -28.413 1.00 4.43 C ATOM 317 CG PRO A 20 0.896 -1.372 -28.271 1.00 3.43 C ATOM 318 CD PRO A 20 1.178 -2.821 -27.910 1.00 10.13 C ATOM 0 HA PRO A 20 -2.106 -2.691 -27.923 1.00 44.25 H new ATOM 0 HB2 PRO A 20 -0.858 -0.645 -29.310 1.00 4.43 H new ATOM 0 HB3 PRO A 20 -1.025 -0.666 -27.566 1.00 4.43 H new ATOM 0 HG2 PRO A 20 1.398 -1.106 -29.201 1.00 3.43 H new ATOM 0 HG3 PRO A 20 1.280 -0.705 -27.499 1.00 3.43 H new ATOM 0 HD2 PRO A 20 1.867 -3.279 -28.619 1.00 10.13 H new ATOM 0 HD3 PRO A 20 1.635 -2.902 -26.924 1.00 10.13 H new ATOM 326 N VAL A 21 -2.826 -2.902 -30.217 1.00 23.14 N ATOM 327 CA VAL A 21 -3.322 -3.264 -31.533 1.00 64.45 C ATOM 328 C VAL A 21 -3.444 -4.787 -31.627 1.00 2.34 C ATOM 329 O VAL A 21 -4.519 -5.310 -31.913 1.00 34.34 O ATOM 330 CB VAL A 21 -2.417 -2.670 -32.615 1.00 52.00 C ATOM 331 CG1 VAL A 21 -3.117 -2.670 -33.976 1.00 2.14 C ATOM 332 CG2 VAL A 21 -1.960 -1.261 -32.233 1.00 43.35 C ATOM 0 H VAL A 21 -3.535 -2.542 -29.578 1.00 23.14 H new ATOM 0 HA VAL A 21 -4.316 -2.847 -31.694 1.00 64.45 H new ATOM 0 HB VAL A 21 -1.531 -3.300 -32.695 1.00 52.00 H new ATOM 0 HG11 VAL A 21 -2.452 -2.243 -34.727 1.00 2.14 H new ATOM 0 HG12 VAL A 21 -3.370 -3.693 -34.255 1.00 2.14 H new ATOM 0 HG13 VAL A 21 -4.028 -2.074 -33.917 1.00 2.14 H new ATOM 0 HG21 VAL A 21 -1.318 -0.861 -33.018 1.00 43.35 H new ATOM 0 HG22 VAL A 21 -2.831 -0.616 -32.113 1.00 43.35 H new ATOM 0 HG23 VAL A 21 -1.405 -1.300 -31.296 1.00 43.35 H new ATOM 342 N PHE A 22 -2.326 -5.454 -31.380 1.00 33.23 N ATOM 343 CA PHE A 22 -2.295 -6.906 -31.432 1.00 43.01 C ATOM 344 C PHE A 22 -1.079 -7.455 -30.683 1.00 62.31 C ATOM 345 O PHE A 22 -0.338 -6.700 -30.057 1.00 3.44 O ATOM 346 CB PHE A 22 -2.190 -7.298 -32.907 1.00 71.12 C ATOM 347 CG PHE A 22 -0.756 -7.351 -33.437 1.00 4.41 C ATOM 348 CD1 PHE A 22 0.200 -6.552 -32.891 1.00 65.00 C ATOM 349 CD2 PHE A 22 -0.437 -8.196 -34.453 1.00 44.35 C ATOM 350 CE1 PHE A 22 1.532 -6.601 -33.383 1.00 13.24 C ATOM 351 CE2 PHE A 22 0.895 -8.244 -34.945 1.00 73.41 C ATOM 352 CZ PHE A 22 1.851 -7.446 -34.399 1.00 52.13 C ATOM 0 H PHE A 22 -1.436 -5.016 -31.144 1.00 33.23 H new ATOM 0 HA PHE A 22 -3.191 -7.315 -30.965 1.00 43.01 H new ATOM 0 HB2 PHE A 22 -2.654 -8.274 -33.047 1.00 71.12 H new ATOM 0 HB3 PHE A 22 -2.760 -6.586 -33.503 1.00 71.12 H new ATOM 0 HD1 PHE A 22 -0.053 -5.881 -32.084 1.00 65.00 H new ATOM 0 HD2 PHE A 22 -1.196 -8.831 -34.886 1.00 44.35 H new ATOM 0 HE1 PHE A 22 2.291 -5.967 -32.950 1.00 13.24 H new ATOM 0 HE2 PHE A 22 1.148 -8.915 -35.753 1.00 73.41 H new ATOM 0 HZ PHE A 22 2.864 -7.483 -34.772 1.00 52.13 H new ATOM 362 N CYS A 23 -0.912 -8.767 -30.773 1.00 5.43 N ATOM 363 CA CYS A 23 0.202 -9.426 -30.111 1.00 53.13 C ATOM 364 C CYS A 23 0.998 -10.198 -31.165 1.00 52.24 C ATOM 365 O CYS A 23 0.420 -10.903 -31.992 1.00 3.44 O ATOM 366 CB CYS A 23 -0.273 -10.335 -28.976 1.00 0.12 C ATOM 367 SG CYS A 23 1.002 -10.727 -27.723 1.00 32.12 S ATOM 0 H CYS A 23 -1.529 -9.391 -31.294 1.00 5.43 H new ATOM 0 HA CYS A 23 0.846 -8.679 -29.646 1.00 53.13 H new ATOM 0 HB2 CYS A 23 -1.118 -9.860 -28.478 1.00 0.12 H new ATOM 0 HB3 CYS A 23 -0.640 -11.267 -29.405 1.00 0.12 H new ATOM 372 N PRO A 24 2.346 -10.034 -31.101 1.00 24.21 N ATOM 373 CA PRO A 24 3.228 -10.707 -32.040 1.00 33.33 C ATOM 374 C PRO A 24 3.357 -12.194 -31.701 1.00 51.13 C ATOM 375 O PRO A 24 2.442 -12.786 -31.131 1.00 71.33 O ATOM 376 CB PRO A 24 4.548 -9.960 -31.946 1.00 13.35 C ATOM 377 CG PRO A 24 4.502 -9.198 -30.631 1.00 24.12 C ATOM 378 CD PRO A 24 3.065 -9.207 -30.136 1.00 63.30 C ATOM 0 HA PRO A 24 2.848 -10.688 -33.061 1.00 33.33 H new ATOM 0 HB2 PRO A 24 5.391 -10.651 -31.968 1.00 13.35 H new ATOM 0 HB3 PRO A 24 4.672 -9.279 -32.788 1.00 13.35 H new ATOM 0 HG2 PRO A 24 5.161 -9.663 -29.898 1.00 24.12 H new ATOM 0 HG3 PRO A 24 4.851 -8.175 -30.770 1.00 24.12 H new ATOM 0 HD2 PRO A 24 2.995 -9.621 -29.130 1.00 63.30 H new ATOM 0 HD3 PRO A 24 2.654 -8.198 -30.095 1.00 63.30 H new ATOM 386 N ARG A 25 4.501 -12.754 -32.067 1.00 13.13 N ATOM 387 CA ARG A 25 4.762 -14.160 -31.809 1.00 14.12 C ATOM 388 C ARG A 25 6.161 -14.340 -31.217 1.00 32.23 C ATOM 389 O ARG A 25 7.020 -13.473 -31.369 1.00 72.24 O ATOM 390 CB ARG A 25 4.648 -14.985 -33.092 1.00 30.51 C ATOM 391 CG ARG A 25 3.263 -15.625 -33.212 1.00 1.23 C ATOM 392 CD ARG A 25 2.827 -15.719 -34.675 1.00 44.24 C ATOM 393 NE ARG A 25 3.917 -16.299 -35.492 1.00 3.24 N ATOM 394 CZ ARG A 25 3.851 -16.473 -36.819 1.00 0.25 C ATOM 395 NH1 ARG A 25 2.747 -16.113 -37.487 1.00 41.22 N ATOM 396 NH2 ARG A 25 4.889 -17.007 -37.477 1.00 32.01 N ATOM 0 H ARG A 25 5.257 -12.259 -32.540 1.00 13.13 H new ATOM 0 HA ARG A 25 4.015 -14.511 -31.097 1.00 14.12 H new ATOM 0 HB2 ARG A 25 4.834 -14.347 -33.956 1.00 30.51 H new ATOM 0 HB3 ARG A 25 5.413 -15.761 -33.098 1.00 30.51 H new ATOM 0 HG2 ARG A 25 3.279 -16.621 -32.769 1.00 1.23 H new ATOM 0 HG3 ARG A 25 2.537 -15.038 -32.650 1.00 1.23 H new ATOM 0 HD2 ARG A 25 1.932 -16.336 -34.757 1.00 44.24 H new ATOM 0 HD3 ARG A 25 2.568 -14.729 -35.050 1.00 44.24 H new ATOM 0 HE ARG A 25 4.772 -16.584 -35.015 1.00 3.24 H new ATOM 0 HH11 ARG A 25 1.957 -15.707 -36.985 1.00 41.22 H new ATOM 0 HH12 ARG A 25 2.696 -16.245 -38.497 1.00 41.22 H new ATOM 0 HH21 ARG A 25 5.729 -17.281 -36.968 1.00 32.01 H new ATOM 0 HH22 ARG A 25 4.839 -17.140 -38.487 1.00 32.01 H new ATOM 410 N ARG A 26 6.346 -15.472 -30.553 1.00 45.12 N ATOM 411 CA ARG A 26 7.627 -15.777 -29.937 1.00 73.04 C ATOM 412 C ARG A 26 7.844 -14.901 -28.702 1.00 52.21 C ATOM 413 O ARG A 26 8.780 -15.123 -27.936 1.00 30.12 O ATOM 414 CB ARG A 26 8.778 -15.555 -30.921 1.00 13.44 C ATOM 415 CG ARG A 26 9.563 -16.848 -31.147 1.00 3.03 C ATOM 416 CD ARG A 26 11.059 -16.562 -31.292 1.00 24.51 C ATOM 417 NE ARG A 26 11.588 -15.982 -30.037 1.00 52.54 N ATOM 418 CZ ARG A 26 12.846 -15.547 -29.882 1.00 53.45 C ATOM 419 NH1 ARG A 26 13.712 -15.624 -30.902 1.00 31.21 N ATOM 420 NH2 ARG A 26 13.238 -15.034 -28.708 1.00 14.01 N ATOM 0 H ARG A 26 5.631 -16.189 -30.428 1.00 45.12 H new ATOM 0 HA ARG A 26 7.613 -16.827 -29.644 1.00 73.04 H new ATOM 0 HB2 ARG A 26 8.384 -15.194 -31.871 1.00 13.44 H new ATOM 0 HB3 ARG A 26 9.445 -14.783 -30.538 1.00 13.44 H new ATOM 0 HG2 ARG A 26 9.398 -17.528 -30.312 1.00 3.03 H new ATOM 0 HG3 ARG A 26 9.196 -17.349 -32.043 1.00 3.03 H new ATOM 0 HD2 ARG A 26 11.592 -17.482 -31.530 1.00 24.51 H new ATOM 0 HD3 ARG A 26 11.227 -15.873 -32.120 1.00 24.51 H new ATOM 0 HE ARG A 26 10.955 -15.909 -29.240 1.00 52.54 H new ATOM 0 HH11 ARG A 26 13.414 -16.014 -31.796 1.00 31.21 H new ATOM 0 HH12 ARG A 26 14.670 -15.293 -30.784 1.00 31.21 H new ATOM 0 HH21 ARG A 26 12.579 -14.974 -27.932 1.00 14.01 H new ATOM 0 HH22 ARG A 26 14.196 -14.703 -28.590 1.00 14.01 H new ATOM 434 N TYR A 27 6.963 -13.923 -28.547 1.00 61.31 N ATOM 435 CA TYR A 27 7.047 -13.013 -27.418 1.00 13.41 C ATOM 436 C TYR A 27 7.200 -13.781 -26.104 1.00 23.21 C ATOM 437 O TYR A 27 8.294 -14.235 -25.770 1.00 52.40 O ATOM 438 CB TYR A 27 5.723 -12.247 -27.395 1.00 55.41 C ATOM 439 CG TYR A 27 4.513 -13.083 -27.816 1.00 54.35 C ATOM 440 CD1 TYR A 27 4.535 -14.454 -27.666 1.00 24.41 C ATOM 441 CD2 TYR A 27 3.398 -12.465 -28.347 1.00 61.33 C ATOM 442 CE1 TYR A 27 3.397 -15.241 -28.063 1.00 34.35 C ATOM 443 CE2 TYR A 27 2.259 -13.252 -28.744 1.00 23.31 C ATOM 444 CZ TYR A 27 2.315 -14.601 -28.582 1.00 32.50 C ATOM 445 OH TYR A 27 1.239 -15.345 -28.957 1.00 2.34 O ATOM 0 H TYR A 27 6.188 -13.741 -29.185 1.00 61.31 H new ATOM 0 HA TYR A 27 7.910 -12.355 -27.519 1.00 13.41 H new ATOM 0 HB2 TYR A 27 5.554 -11.864 -26.389 1.00 55.41 H new ATOM 0 HB3 TYR A 27 5.803 -11.384 -28.056 1.00 55.41 H new ATOM 0 HD1 TYR A 27 5.407 -14.937 -27.250 1.00 24.41 H new ATOM 0 HD2 TYR A 27 3.380 -11.392 -28.465 1.00 61.33 H new ATOM 0 HE1 TYR A 27 3.402 -16.315 -27.951 1.00 34.35 H new ATOM 0 HE2 TYR A 27 1.381 -12.782 -29.161 1.00 23.31 H new ATOM 0 HH TYR A 27 0.540 -14.755 -29.309 1.00 2.34 H new ATOM 455 N LYS A 28 6.088 -13.904 -25.394 1.00 5.02 N ATOM 456 CA LYS A 28 6.086 -14.610 -24.124 1.00 12.23 C ATOM 457 C LYS A 28 4.796 -14.286 -23.368 1.00 14.21 C ATOM 458 O LYS A 28 4.709 -13.263 -22.690 1.00 23.34 O ATOM 459 CB LYS A 28 7.357 -14.295 -23.333 1.00 43.01 C ATOM 460 CG LYS A 28 8.293 -15.505 -23.296 1.00 4.41 C ATOM 461 CD LYS A 28 9.001 -15.609 -21.944 1.00 4.35 C ATOM 462 CE LYS A 28 10.362 -14.911 -21.982 1.00 3.40 C ATOM 463 NZ LYS A 28 10.984 -14.913 -20.639 1.00 11.52 N ATOM 0 H LYS A 28 5.183 -13.527 -25.674 1.00 5.02 H new ATOM 0 HA LYS A 28 6.099 -15.688 -24.288 1.00 12.23 H new ATOM 0 HB2 LYS A 28 7.871 -13.447 -23.786 1.00 43.01 H new ATOM 0 HB3 LYS A 28 7.094 -14.003 -22.316 1.00 43.01 H new ATOM 0 HG2 LYS A 28 7.724 -16.415 -23.483 1.00 4.41 H new ATOM 0 HG3 LYS A 28 9.033 -15.422 -24.092 1.00 4.41 H new ATOM 0 HD2 LYS A 28 8.380 -15.160 -21.169 1.00 4.35 H new ATOM 0 HD3 LYS A 28 9.134 -16.658 -21.679 1.00 4.35 H new ATOM 0 HE2 LYS A 28 11.016 -15.416 -22.693 1.00 3.40 H new ATOM 0 HE3 LYS A 28 10.242 -13.886 -22.332 1.00 3.40 H new ATOM 0 HZ1 LYS A 28 11.907 -14.435 -20.683 1.00 11.52 H new ATOM 0 HZ2 LYS A 28 10.366 -14.411 -19.970 1.00 11.52 H new ATOM 0 HZ3 LYS A 28 11.117 -15.894 -20.319 1.00 11.52 H new ATOM 477 N GLN A 29 3.825 -15.176 -23.510 1.00 54.03 N ATOM 478 CA GLN A 29 2.543 -14.998 -22.849 1.00 51.45 C ATOM 479 C GLN A 29 2.745 -14.791 -21.347 1.00 54.40 C ATOM 480 O GLN A 29 3.343 -15.630 -20.676 1.00 42.11 O ATOM 481 CB GLN A 29 1.617 -16.185 -23.120 1.00 13.11 C ATOM 482 CG GLN A 29 0.204 -15.907 -22.603 1.00 13.01 C ATOM 483 CD GLN A 29 -0.078 -16.699 -21.324 1.00 41.33 C ATOM 484 OE1 GLN A 29 0.405 -17.801 -21.127 1.00 63.51 O ATOM 485 NE2 GLN A 29 -0.885 -16.076 -20.469 1.00 64.43 N ATOM 0 H GLN A 29 3.900 -16.023 -24.073 1.00 54.03 H new ATOM 0 HA GLN A 29 2.066 -14.107 -23.258 1.00 51.45 H new ATOM 0 HB2 GLN A 29 1.583 -16.387 -24.190 1.00 13.11 H new ATOM 0 HB3 GLN A 29 2.015 -17.079 -22.639 1.00 13.11 H new ATOM 0 HG2 GLN A 29 0.088 -14.841 -22.408 1.00 13.01 H new ATOM 0 HG3 GLN A 29 -0.526 -16.173 -23.368 1.00 13.01 H new ATOM 0 HE21 GLN A 29 -1.255 -15.153 -20.697 1.00 64.43 H new ATOM 0 HE22 GLN A 29 -1.134 -16.521 -19.586 1.00 64.43 H new ATOM 494 N ILE A 30 2.233 -13.668 -20.863 1.00 24.32 N ATOM 495 CA ILE A 30 2.350 -13.340 -19.452 1.00 31.50 C ATOM 496 C ILE A 30 1.008 -12.808 -18.944 1.00 65.20 C ATOM 497 O ILE A 30 0.924 -12.286 -17.834 1.00 1.04 O ATOM 498 CB ILE A 30 3.520 -12.382 -19.219 1.00 73.15 C ATOM 499 CG1 ILE A 30 4.843 -13.017 -19.651 1.00 21.42 C ATOM 500 CG2 ILE A 30 3.559 -11.907 -17.766 1.00 32.35 C ATOM 501 CD1 ILE A 30 5.645 -12.064 -20.539 1.00 71.35 C ATOM 0 H ILE A 30 1.737 -12.975 -21.423 1.00 24.32 H new ATOM 0 HA ILE A 30 2.580 -14.233 -18.871 1.00 31.50 H new ATOM 0 HB ILE A 30 3.368 -11.500 -19.841 1.00 73.15 H new ATOM 0 HG12 ILE A 30 5.429 -13.279 -18.770 1.00 21.42 H new ATOM 0 HG13 ILE A 30 4.647 -13.944 -20.190 1.00 21.42 H new ATOM 0 HG21 ILE A 30 4.400 -11.227 -17.628 1.00 32.35 H new ATOM 0 HG22 ILE A 30 2.630 -11.388 -17.528 1.00 32.35 H new ATOM 0 HG23 ILE A 30 3.675 -12.766 -17.105 1.00 32.35 H new ATOM 0 HD11 ILE A 30 6.581 -12.540 -20.832 1.00 71.35 H new ATOM 0 HD12 ILE A 30 5.066 -11.823 -21.430 1.00 71.35 H new ATOM 0 HD13 ILE A 30 5.861 -11.148 -19.988 1.00 71.35 H new ATOM 513 N GLY A 31 -0.007 -12.959 -19.781 1.00 71.15 N ATOM 514 CA GLY A 31 -1.340 -12.500 -19.431 1.00 75.12 C ATOM 515 C GLY A 31 -2.187 -12.267 -20.684 1.00 42.43 C ATOM 516 O GLY A 31 -1.815 -12.691 -21.777 1.00 64.21 O ATOM 0 H GLY A 31 0.067 -13.393 -20.701 1.00 71.15 H new ATOM 0 HA2 GLY A 31 -1.826 -13.237 -18.791 1.00 75.12 H new ATOM 0 HA3 GLY A 31 -1.271 -11.576 -18.857 1.00 75.12 H new ATOM 520 N THR A 32 -3.310 -11.592 -20.484 1.00 64.31 N ATOM 521 CA THR A 32 -4.212 -11.297 -21.584 1.00 62.33 C ATOM 522 C THR A 32 -5.045 -10.053 -21.271 1.00 73.14 C ATOM 523 O THR A 32 -5.718 -9.995 -20.244 1.00 15.24 O ATOM 524 CB THR A 32 -5.058 -12.544 -21.849 1.00 65.45 C ATOM 525 OG1 THR A 32 -5.130 -13.191 -20.582 1.00 14.55 O ATOM 526 CG2 THR A 32 -4.341 -13.558 -22.744 1.00 32.42 C ATOM 0 H THR A 32 -3.615 -11.241 -19.576 1.00 64.31 H new ATOM 0 HA THR A 32 -3.662 -11.061 -22.495 1.00 62.33 H new ATOM 0 HB THR A 32 -6.000 -12.251 -22.313 1.00 65.45 H new ATOM 0 HG1 THR A 32 -5.663 -14.009 -20.662 1.00 14.55 H new ATOM 0 HG21 THR A 32 -4.984 -14.424 -22.901 1.00 32.42 H new ATOM 0 HG22 THR A 32 -4.112 -13.097 -23.705 1.00 32.42 H new ATOM 0 HG23 THR A 32 -3.415 -13.876 -22.264 1.00 32.42 H new ATOM 534 N CYS A 33 -4.973 -9.089 -22.177 1.00 1.41 N ATOM 535 CA CYS A 33 -5.712 -7.849 -22.010 1.00 55.15 C ATOM 536 C CYS A 33 -6.483 -7.572 -23.303 1.00 43.10 C ATOM 537 O CYS A 33 -6.394 -8.340 -24.260 1.00 5.13 O ATOM 538 CB CYS A 33 -4.791 -6.687 -21.635 1.00 10.31 C ATOM 539 SG CYS A 33 -4.543 -5.446 -22.957 1.00 14.42 S ATOM 0 H CYS A 33 -4.414 -9.141 -23.029 1.00 1.41 H new ATOM 0 HA CYS A 33 -6.415 -7.950 -21.183 1.00 55.15 H new ATOM 0 HB2 CYS A 33 -5.201 -6.186 -20.758 1.00 10.31 H new ATOM 0 HB3 CYS A 33 -3.820 -7.090 -21.348 1.00 10.31 H new ATOM 544 N GLY A 34 -7.222 -6.472 -23.290 1.00 22.32 N ATOM 545 CA GLY A 34 -8.007 -6.084 -24.449 1.00 72.41 C ATOM 546 C GLY A 34 -8.586 -7.312 -25.155 1.00 61.31 C ATOM 547 O GLY A 34 -8.972 -8.282 -24.505 1.00 34.14 O ATOM 0 H GLY A 34 -7.293 -5.837 -22.495 1.00 22.32 H new ATOM 0 HA2 GLY A 34 -8.816 -5.423 -24.140 1.00 72.41 H new ATOM 0 HA3 GLY A 34 -7.383 -5.521 -25.143 1.00 72.41 H new ATOM 551 N LEU A 35 -8.627 -7.231 -26.477 1.00 14.52 N ATOM 552 CA LEU A 35 -9.152 -8.323 -27.278 1.00 55.01 C ATOM 553 C LEU A 35 -8.235 -9.539 -27.139 1.00 25.02 C ATOM 554 O LEU A 35 -7.201 -9.469 -26.475 1.00 15.41 O ATOM 555 CB LEU A 35 -9.362 -7.873 -28.725 1.00 70.35 C ATOM 556 CG LEU A 35 -10.804 -7.904 -29.235 1.00 73.13 C ATOM 557 CD1 LEU A 35 -11.480 -6.544 -29.050 1.00 74.31 C ATOM 558 CD2 LEU A 35 -10.862 -8.380 -30.688 1.00 51.13 C ATOM 0 H LEU A 35 -8.305 -6.425 -27.013 1.00 14.52 H new ATOM 0 HA LEU A 35 -10.135 -8.622 -26.916 1.00 55.01 H new ATOM 0 HB2 LEU A 35 -8.984 -6.856 -28.827 1.00 70.35 H new ATOM 0 HB3 LEU A 35 -8.755 -8.505 -29.373 1.00 70.35 H new ATOM 0 HG LEU A 35 -11.362 -8.625 -28.638 1.00 73.13 H new ATOM 0 HD11 LEU A 35 -12.504 -6.593 -29.421 1.00 74.31 H new ATOM 0 HD12 LEU A 35 -11.489 -6.283 -27.992 1.00 74.31 H new ATOM 0 HD13 LEU A 35 -10.929 -5.785 -29.606 1.00 74.31 H new ATOM 0 HD21 LEU A 35 -11.898 -8.393 -31.026 1.00 51.13 H new ATOM 0 HD22 LEU A 35 -10.284 -7.702 -31.316 1.00 51.13 H new ATOM 0 HD23 LEU A 35 -10.445 -9.385 -30.759 1.00 51.13 H new ATOM 570 N PRO A 36 -8.655 -10.655 -27.792 1.00 55.14 N ATOM 571 CA PRO A 36 -7.883 -11.885 -27.748 1.00 1.42 C ATOM 572 C PRO A 36 -6.644 -11.787 -28.641 1.00 13.22 C ATOM 573 O PRO A 36 -5.879 -12.743 -28.753 1.00 43.13 O ATOM 574 CB PRO A 36 -8.849 -12.972 -28.189 1.00 23.21 C ATOM 575 CG PRO A 36 -9.982 -12.257 -28.906 1.00 71.34 C ATOM 576 CD PRO A 36 -9.874 -10.775 -28.588 1.00 45.03 C ATOM 0 HA PRO A 36 -7.490 -12.100 -26.754 1.00 1.42 H new ATOM 0 HB2 PRO A 36 -8.358 -13.686 -28.850 1.00 23.21 H new ATOM 0 HB3 PRO A 36 -9.222 -13.534 -27.333 1.00 23.21 H new ATOM 0 HG2 PRO A 36 -9.917 -12.422 -29.981 1.00 71.34 H new ATOM 0 HG3 PRO A 36 -10.946 -12.648 -28.581 1.00 71.34 H new ATOM 0 HD2 PRO A 36 -9.813 -10.178 -29.498 1.00 45.03 H new ATOM 0 HD3 PRO A 36 -10.745 -10.424 -28.034 1.00 45.03 H new ATOM 584 N GLY A 37 -6.486 -10.622 -29.253 1.00 22.44 N ATOM 585 CA GLY A 37 -5.353 -10.387 -30.132 1.00 31.11 C ATOM 586 C GLY A 37 -4.284 -9.543 -29.435 1.00 53.43 C ATOM 587 O GLY A 37 -3.240 -9.253 -30.017 1.00 52.24 O ATOM 0 H GLY A 37 -7.123 -9.831 -29.157 1.00 22.44 H new ATOM 0 HA2 GLY A 37 -4.924 -11.340 -30.441 1.00 31.11 H new ATOM 0 HA3 GLY A 37 -5.689 -9.880 -31.037 1.00 31.11 H new ATOM 591 N THR A 38 -4.582 -9.171 -28.199 1.00 21.53 N ATOM 592 CA THR A 38 -3.660 -8.366 -27.417 1.00 24.05 C ATOM 593 C THR A 38 -3.449 -8.987 -26.034 1.00 75.02 C ATOM 594 O THR A 38 -4.215 -8.723 -25.108 1.00 72.54 O ATOM 595 CB THR A 38 -4.206 -6.938 -27.364 1.00 50.15 C ATOM 596 OG1 THR A 38 -5.608 -7.095 -27.562 1.00 34.42 O ATOM 597 CG2 THR A 38 -3.754 -6.094 -28.558 1.00 72.22 C ATOM 0 H THR A 38 -5.449 -9.412 -27.720 1.00 21.53 H new ATOM 0 HA THR A 38 -2.673 -8.335 -27.879 1.00 24.05 H new ATOM 0 HB THR A 38 -3.884 -6.460 -26.439 1.00 50.15 H new ATOM 0 HG1 THR A 38 -5.969 -7.697 -26.879 1.00 34.42 H new ATOM 0 HG21 THR A 38 -4.169 -5.090 -28.472 1.00 72.22 H new ATOM 0 HG22 THR A 38 -2.666 -6.037 -28.572 1.00 72.22 H new ATOM 0 HG23 THR A 38 -4.105 -6.553 -29.482 1.00 72.22 H new ATOM 605 N LYS A 39 -2.408 -9.800 -25.938 1.00 62.12 N ATOM 606 CA LYS A 39 -2.087 -10.461 -24.684 1.00 52.23 C ATOM 607 C LYS A 39 -0.765 -9.911 -24.147 1.00 5.13 C ATOM 608 O LYS A 39 -0.079 -9.154 -24.832 1.00 2.43 O ATOM 609 CB LYS A 39 -2.094 -11.980 -24.862 1.00 75.44 C ATOM 610 CG LYS A 39 -1.006 -12.423 -25.842 1.00 41.13 C ATOM 611 CD LYS A 39 0.337 -12.592 -25.130 1.00 5.23 C ATOM 612 CE LYS A 39 0.977 -13.938 -25.477 1.00 50.42 C ATOM 613 NZ LYS A 39 2.451 -13.813 -25.530 1.00 12.13 N ATOM 0 H LYS A 39 -1.775 -10.016 -26.708 1.00 62.12 H new ATOM 0 HA LYS A 39 -2.849 -10.248 -23.935 1.00 52.23 H new ATOM 0 HB2 LYS A 39 -1.938 -12.463 -23.898 1.00 75.44 H new ATOM 0 HB3 LYS A 39 -3.069 -12.302 -25.226 1.00 75.44 H new ATOM 0 HG2 LYS A 39 -1.294 -13.364 -26.310 1.00 41.13 H new ATOM 0 HG3 LYS A 39 -0.909 -11.687 -26.640 1.00 41.13 H new ATOM 0 HD2 LYS A 39 1.008 -11.782 -25.415 1.00 5.23 H new ATOM 0 HD3 LYS A 39 0.192 -12.521 -24.052 1.00 5.23 H new ATOM 0 HE2 LYS A 39 0.696 -14.684 -24.733 1.00 50.42 H new ATOM 0 HE3 LYS A 39 0.601 -14.289 -26.438 1.00 50.42 H new ATOM 0 HZ1 LYS A 39 2.886 -14.727 -25.293 1.00 12.13 H new ATOM 0 HZ2 LYS A 39 2.741 -13.530 -26.488 1.00 12.13 H new ATOM 0 HZ3 LYS A 39 2.763 -13.094 -24.847 1.00 12.13 H new ATOM 627 N CYS A 40 -0.446 -10.313 -22.925 1.00 60.53 N ATOM 628 CA CYS A 40 0.782 -9.871 -22.288 1.00 4.51 C ATOM 629 C CYS A 40 1.960 -10.551 -22.989 1.00 32.34 C ATOM 630 O CYS A 40 2.277 -11.704 -22.699 1.00 12.10 O ATOM 631 CB CYS A 40 0.773 -10.152 -20.784 1.00 73.31 C ATOM 632 SG CYS A 40 0.599 -8.669 -19.726 1.00 74.15 S ATOM 0 H CYS A 40 -1.018 -10.940 -22.359 1.00 60.53 H new ATOM 0 HA CYS A 40 0.877 -8.790 -22.388 1.00 4.51 H new ATOM 0 HB2 CYS A 40 -0.045 -10.837 -20.562 1.00 73.31 H new ATOM 0 HB3 CYS A 40 1.698 -10.663 -20.519 1.00 73.31 H new ATOM 637 N CYS A 41 2.576 -9.809 -23.897 1.00 72.31 N ATOM 638 CA CYS A 41 3.711 -10.327 -24.641 1.00 43.04 C ATOM 639 C CYS A 41 4.880 -9.355 -24.472 1.00 4.22 C ATOM 640 O CYS A 41 4.693 -8.140 -24.515 1.00 44.15 O ATOM 641 CB CYS A 41 3.366 -10.553 -26.115 1.00 22.13 C ATOM 642 SG CYS A 41 2.019 -9.495 -26.759 1.00 1.04 S ATOM 0 H CYS A 41 2.311 -8.853 -24.134 1.00 72.31 H new ATOM 0 HA CYS A 41 3.992 -11.304 -24.247 1.00 43.04 H new ATOM 0 HB2 CYS A 41 4.261 -10.382 -26.713 1.00 22.13 H new ATOM 0 HB3 CYS A 41 3.086 -11.597 -26.252 1.00 22.13 H new ATOM 647 N LYS A 42 6.061 -9.926 -24.282 1.00 34.13 N ATOM 648 CA LYS A 42 7.260 -9.125 -24.105 1.00 60.13 C ATOM 649 C LYS A 42 7.647 -8.493 -25.444 1.00 3.14 C ATOM 650 O LYS A 42 6.889 -8.563 -26.410 1.00 2.33 O ATOM 651 CB LYS A 42 8.375 -9.962 -23.475 1.00 1.33 C ATOM 652 CG LYS A 42 8.979 -9.247 -22.264 1.00 45.25 C ATOM 653 CD LYS A 42 9.682 -10.239 -21.336 1.00 62.30 C ATOM 654 CE LYS A 42 9.700 -9.724 -19.896 1.00 5.05 C ATOM 655 NZ LYS A 42 10.213 -10.767 -18.979 1.00 14.35 N ATOM 0 H LYS A 42 6.213 -10.934 -24.247 1.00 34.13 H new ATOM 0 HA LYS A 42 7.074 -8.308 -23.408 1.00 60.13 H new ATOM 0 HB2 LYS A 42 7.979 -10.931 -23.170 1.00 1.33 H new ATOM 0 HB3 LYS A 42 9.153 -10.154 -24.214 1.00 1.33 H new ATOM 0 HG2 LYS A 42 9.690 -8.492 -22.600 1.00 45.25 H new ATOM 0 HG3 LYS A 42 8.194 -8.725 -21.717 1.00 45.25 H new ATOM 0 HD2 LYS A 42 9.173 -11.202 -21.375 1.00 62.30 H new ATOM 0 HD3 LYS A 42 10.703 -10.403 -21.680 1.00 62.30 H new ATOM 0 HE2 LYS A 42 10.325 -8.834 -19.830 1.00 5.05 H new ATOM 0 HE3 LYS A 42 8.694 -9.430 -19.596 1.00 5.05 H new ATOM 0 HZ1 LYS A 42 10.219 -10.401 -18.006 1.00 14.35 H new ATOM 0 HZ2 LYS A 42 9.600 -11.606 -19.030 1.00 14.35 H new ATOM 0 HZ3 LYS A 42 11.181 -11.028 -19.256 1.00 14.35 H new ATOM 669 N LYS A 43 8.827 -7.890 -25.458 1.00 21.24 N ATOM 670 CA LYS A 43 9.324 -7.246 -26.662 1.00 23.15 C ATOM 671 C LYS A 43 8.183 -6.479 -27.333 1.00 2.14 C ATOM 672 O LYS A 43 7.634 -6.929 -28.337 1.00 31.13 O ATOM 673 CB LYS A 43 9.999 -8.269 -27.577 1.00 21.50 C ATOM 674 CG LYS A 43 11.005 -7.592 -28.510 1.00 10.44 C ATOM 675 CD LYS A 43 11.201 -8.406 -29.790 1.00 21.32 C ATOM 676 CE LYS A 43 11.832 -9.766 -29.483 1.00 72.10 C ATOM 677 NZ LYS A 43 13.305 -9.648 -29.405 1.00 61.44 N ATOM 0 H LYS A 43 9.453 -7.834 -24.655 1.00 21.24 H new ATOM 0 HA LYS A 43 10.096 -6.517 -26.414 1.00 23.15 H new ATOM 0 HB2 LYS A 43 10.507 -9.022 -26.974 1.00 21.50 H new ATOM 0 HB3 LYS A 43 9.244 -8.789 -28.167 1.00 21.50 H new ATOM 0 HG2 LYS A 43 10.656 -6.591 -28.762 1.00 10.44 H new ATOM 0 HG3 LYS A 43 11.960 -7.477 -27.998 1.00 10.44 H new ATOM 0 HD2 LYS A 43 10.240 -8.550 -30.284 1.00 21.32 H new ATOM 0 HD3 LYS A 43 11.836 -7.854 -30.483 1.00 21.32 H new ATOM 0 HE2 LYS A 43 11.442 -10.150 -28.541 1.00 72.10 H new ATOM 0 HE3 LYS A 43 11.559 -10.483 -30.257 1.00 72.10 H new ATOM 0 HZ1 LYS A 43 13.717 -10.580 -29.196 1.00 61.44 H new ATOM 0 HZ2 LYS A 43 13.674 -9.302 -30.314 1.00 61.44 H new ATOM 0 HZ3 LYS A 43 13.560 -8.979 -28.650 1.00 61.44 H new ATOM 691 N PRO A 44 7.852 -5.303 -26.735 1.00 40.22 N ATOM 692 CA PRO A 44 6.786 -4.469 -27.264 1.00 44.32 C ATOM 693 C PRO A 44 7.239 -3.738 -28.530 1.00 70.21 C ATOM 694 O PRO A 44 7.844 -4.340 -29.416 1.00 21.23 O ATOM 695 CB PRO A 44 6.426 -3.524 -26.129 1.00 44.35 C ATOM 696 CG PRO A 44 7.609 -3.550 -25.174 1.00 54.23 C ATOM 697 CD PRO A 44 8.481 -4.738 -25.545 1.00 31.13 C ATOM 0 HA PRO A 44 5.915 -5.046 -27.575 1.00 44.32 H new ATOM 0 HB2 PRO A 44 6.247 -2.516 -26.502 1.00 44.35 H new ATOM 0 HB3 PRO A 44 5.513 -3.845 -25.628 1.00 44.35 H new ATOM 0 HG2 PRO A 44 8.177 -2.623 -25.245 1.00 54.23 H new ATOM 0 HG3 PRO A 44 7.266 -3.636 -24.143 1.00 54.23 H new ATOM 0 HD2 PRO A 44 9.506 -4.428 -25.748 1.00 31.13 H new ATOM 0 HD3 PRO A 44 8.523 -5.467 -24.735 1.00 31.13 H new TER 705 PRO A 44