USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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 CYS N :NH3+ -141:sc= 0.436 (180deg=0.0971) USER MOD Single : A 3 SER OG : rot 180:sc= 0.127 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -3.56! C(o=-3.6!,f=-4.4!) USER MOD Single : A 10 ASN : amide:sc= -0.15 K(o=-0.15,f=-10!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -46:sc= 0.605 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.303 X(o=-0.3,f=-0.3) USER MOD Single : A 24 LYS NZ :NH3+ -147:sc= -0.0891 (180deg=-0.435) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.687 0.234 0.328 1.00 33.03 N ATOM 2 CA CYS A 1 2.408 0.116 -0.933 1.00 74.33 C ATOM 3 C CYS A 1 3.476 -0.970 -0.849 1.00 63.34 C ATOM 4 O CYS A 1 3.912 -1.344 0.239 1.00 33.31 O ATOM 5 CB CYS A 1 3.052 1.453 -1.304 1.00 52.00 C ATOM 6 SG CYS A 1 4.011 2.215 0.044 1.00 11.31 S ATOM 0 H1 CYS A 1 0.678 0.401 0.137 1.00 33.03 H new ATOM 0 H2 CYS A 1 1.795 -0.645 0.873 1.00 33.03 H new ATOM 0 H3 CYS A 1 2.072 1.030 0.875 1.00 33.03 H new ATOM 0 HA CYS A 1 1.693 -0.162 -1.707 1.00 74.33 H new ATOM 0 HB2 CYS A 1 3.707 1.303 -2.162 1.00 52.00 H new ATOM 0 HB3 CYS A 1 2.271 2.146 -1.617 1.00 52.00 H new ATOM 11 N ALA A 2 3.894 -1.472 -2.007 1.00 3.10 N ATOM 12 CA ALA A 2 4.913 -2.513 -2.065 1.00 42.31 C ATOM 13 C ALA A 2 6.291 -1.952 -1.729 1.00 13.15 C ATOM 14 O ALA A 2 6.531 -0.752 -1.859 1.00 5.35 O ATOM 15 CB ALA A 2 4.927 -3.161 -3.441 1.00 61.43 C ATOM 0 H ALA A 2 3.543 -1.174 -2.917 1.00 3.10 H new ATOM 0 HA ALA A 2 4.666 -3.270 -1.321 1.00 42.31 H new ATOM 0 HB1 ALA A 2 5.693 -3.936 -3.470 1.00 61.43 H new ATOM 0 HB2 ALA A 2 3.953 -3.605 -3.644 1.00 61.43 H new ATOM 0 HB3 ALA A 2 5.146 -2.406 -4.196 1.00 61.43 H new ATOM 21 N SER A 3 7.191 -2.828 -1.295 1.00 4.12 N ATOM 22 CA SER A 3 8.544 -2.419 -0.935 1.00 41.21 C ATOM 23 C SER A 3 9.489 -2.563 -2.124 1.00 24.11 C ATOM 24 O SER A 3 9.068 -2.903 -3.230 1.00 24.33 O ATOM 25 CB SER A 3 9.056 -3.252 0.242 1.00 55.13 C ATOM 26 OG SER A 3 10.134 -2.605 0.894 1.00 1.52 O ATOM 0 H SER A 3 7.008 -3.825 -1.184 1.00 4.12 H new ATOM 0 HA SER A 3 8.514 -1.370 -0.642 1.00 41.21 H new ATOM 0 HB2 SER A 3 8.246 -3.421 0.952 1.00 55.13 H new ATOM 0 HB3 SER A 3 9.377 -4.231 -0.114 1.00 55.13 H new ATOM 0 HG SER A 3 10.442 -3.157 1.643 1.00 1.52 H new ATOM 32 N LYS A 4 10.771 -2.302 -1.888 1.00 14.31 N ATOM 33 CA LYS A 4 11.778 -2.403 -2.937 1.00 4.33 C ATOM 34 C LYS A 4 11.794 -3.802 -3.544 1.00 33.14 C ATOM 35 O LYS A 4 11.696 -4.799 -2.830 1.00 31.22 O ATOM 36 CB LYS A 4 13.162 -2.063 -2.378 1.00 12.43 C ATOM 37 CG LYS A 4 13.401 -0.572 -2.213 1.00 4.15 C ATOM 38 CD LYS A 4 14.331 -0.034 -3.287 1.00 60.15 C ATOM 39 CE LYS A 4 13.849 1.306 -3.821 1.00 43.24 C ATOM 40 NZ LYS A 4 14.973 2.131 -4.345 1.00 61.25 N ATOM 0 H LYS A 4 11.137 -2.019 -0.979 1.00 14.31 H new ATOM 0 HA LYS A 4 11.523 -1.689 -3.720 1.00 4.33 H new ATOM 0 HB2 LYS A 4 13.284 -2.551 -1.411 1.00 12.43 H new ATOM 0 HB3 LYS A 4 13.924 -2.473 -3.041 1.00 12.43 H new ATOM 0 HG2 LYS A 4 12.449 -0.043 -2.257 1.00 4.15 H new ATOM 0 HG3 LYS A 4 13.829 -0.378 -1.229 1.00 4.15 H new ATOM 0 HD2 LYS A 4 15.335 0.076 -2.878 1.00 60.15 H new ATOM 0 HD3 LYS A 4 14.397 -0.751 -4.106 1.00 60.15 H new ATOM 0 HE2 LYS A 4 13.120 1.140 -4.614 1.00 43.24 H new ATOM 0 HE3 LYS A 4 13.338 1.851 -3.027 1.00 43.24 H new ATOM 0 HZ1 LYS A 4 14.603 3.036 -4.700 1.00 61.25 H new ATOM 0 HZ2 LYS A 4 15.656 2.311 -3.582 1.00 61.25 H new ATOM 0 HZ3 LYS A 4 15.445 1.623 -5.120 1.00 61.25 H new ATOM 54 N ASN A 5 11.918 -3.868 -4.865 1.00 45.32 N ATOM 55 CA ASN A 5 11.948 -5.145 -5.568 1.00 34.54 C ATOM 56 C ASN A 5 10.864 -6.081 -5.040 1.00 60.12 C ATOM 57 O ASN A 5 11.024 -7.301 -5.053 1.00 2.02 O ATOM 58 CB ASN A 5 13.321 -5.802 -5.418 1.00 24.32 C ATOM 59 CG ASN A 5 13.641 -6.152 -3.977 1.00 71.23 C ATOM 60 OD1 ASN A 5 14.167 -5.329 -3.229 1.00 2.52 O ATOM 61 ND2 ASN A 5 13.323 -7.380 -3.582 1.00 44.34 N ATOM 0 H ASN A 5 11.999 -3.051 -5.471 1.00 45.32 H new ATOM 0 HA ASN A 5 11.758 -4.955 -6.624 1.00 34.54 H new ATOM 0 HB2 ASN A 5 13.356 -6.707 -6.025 1.00 24.32 H new ATOM 0 HB3 ASN A 5 14.087 -5.129 -5.804 1.00 24.32 H new ATOM 0 HD21 ASN A 5 13.514 -7.673 -2.624 1.00 44.34 H new ATOM 0 HD22 ASN A 5 12.888 -8.030 -4.237 1.00 44.34 H new ATOM 68 N GLU A 6 9.761 -5.500 -4.578 1.00 5.32 N ATOM 69 CA GLU A 6 8.652 -6.282 -4.046 1.00 32.01 C ATOM 70 C GLU A 6 7.602 -6.540 -5.123 1.00 42.23 C ATOM 71 O GLU A 6 7.617 -5.912 -6.182 1.00 11.40 O ATOM 72 CB GLU A 6 8.013 -5.560 -2.858 1.00 54.42 C ATOM 73 CG GLU A 6 7.409 -6.499 -1.828 1.00 14.01 C ATOM 74 CD GLU A 6 5.925 -6.262 -1.621 1.00 42.01 C ATOM 75 OE1 GLU A 6 5.227 -5.974 -2.616 1.00 33.52 O ATOM 76 OE2 GLU A 6 5.463 -6.364 -0.466 1.00 11.43 O ATOM 0 H GLU A 6 9.612 -4.491 -4.562 1.00 5.32 H new ATOM 0 HA GLU A 6 9.046 -7.241 -3.710 1.00 32.01 H new ATOM 0 HB2 GLU A 6 8.766 -4.939 -2.373 1.00 54.42 H new ATOM 0 HB3 GLU A 6 7.236 -4.890 -3.226 1.00 54.42 H new ATOM 0 HG2 GLU A 6 7.568 -7.530 -2.145 1.00 14.01 H new ATOM 0 HG3 GLU A 6 7.929 -6.373 -0.878 1.00 14.01 H new ATOM 83 N ARG A 7 6.693 -7.468 -4.845 1.00 62.52 N ATOM 84 CA ARG A 7 5.637 -7.811 -5.790 1.00 63.23 C ATOM 85 C ARG A 7 4.553 -6.738 -5.807 1.00 12.05 C ATOM 86 O ARG A 7 3.866 -6.519 -4.808 1.00 72.13 O ATOM 87 CB ARG A 7 5.024 -9.166 -5.433 1.00 34.22 C ATOM 88 CG ARG A 7 4.563 -9.264 -3.988 1.00 12.23 C ATOM 89 CD ARG A 7 3.137 -9.784 -3.892 1.00 1.15 C ATOM 90 NE ARG A 7 3.059 -11.219 -4.152 1.00 42.21 N ATOM 91 CZ ARG A 7 1.919 -11.867 -4.361 1.00 53.11 C ATOM 92 NH1 ARG A 7 0.766 -11.211 -4.341 1.00 24.44 N ATOM 93 NH2 ARG A 7 1.929 -13.174 -4.592 1.00 4.42 N ATOM 0 H ARG A 7 6.666 -7.996 -3.973 1.00 62.52 H new ATOM 0 HA ARG A 7 6.079 -7.871 -6.784 1.00 63.23 H new ATOM 0 HB2 ARG A 7 4.175 -9.356 -6.090 1.00 34.22 H new ATOM 0 HB3 ARG A 7 5.757 -9.949 -5.625 1.00 34.22 H new ATOM 0 HG2 ARG A 7 5.231 -9.926 -3.436 1.00 12.23 H new ATOM 0 HG3 ARG A 7 4.626 -8.283 -3.518 1.00 12.23 H new ATOM 0 HD2 ARG A 7 2.741 -9.574 -2.899 1.00 1.15 H new ATOM 0 HD3 ARG A 7 2.508 -9.252 -4.606 1.00 1.15 H new ATOM 0 HE ARG A 7 3.928 -11.753 -4.174 1.00 42.21 H new ATOM 0 HH11 ARG A 7 0.754 -10.206 -4.165 1.00 24.44 H new ATOM 0 HH12 ARG A 7 -0.108 -11.711 -4.502 1.00 24.44 H new ATOM 0 HH21 ARG A 7 2.813 -13.682 -4.609 1.00 4.42 H new ATOM 0 HH22 ARG A 7 1.052 -13.670 -4.752 1.00 4.42 H new ATOM 107 N CYS A 8 4.405 -6.071 -6.946 1.00 52.12 N ATOM 108 CA CYS A 8 3.405 -5.020 -7.093 1.00 43.24 C ATOM 109 C CYS A 8 2.401 -5.373 -8.187 1.00 20.55 C ATOM 110 O CYS A 8 2.488 -6.433 -8.805 1.00 21.40 O ATOM 111 CB CYS A 8 4.081 -3.686 -7.419 1.00 23.44 C ATOM 112 SG CYS A 8 5.337 -3.791 -8.734 1.00 51.44 S ATOM 0 H CYS A 8 4.965 -6.240 -7.782 1.00 52.12 H new ATOM 0 HA CYS A 8 2.870 -4.928 -6.148 1.00 43.24 H new ATOM 0 HB2 CYS A 8 3.318 -2.967 -7.717 1.00 23.44 H new ATOM 0 HB3 CYS A 8 4.549 -3.297 -6.515 1.00 23.44 H new ATOM 117 N GLY A 9 1.447 -4.477 -8.419 1.00 2.30 N ATOM 118 CA GLY A 9 0.440 -4.712 -9.437 1.00 41.21 C ATOM 119 C GLY A 9 0.524 -3.716 -10.576 1.00 50.55 C ATOM 120 O GLY A 9 1.225 -2.709 -10.479 1.00 70.34 O ATOM 0 H GLY A 9 1.353 -3.592 -7.920 1.00 2.30 H new ATOM 0 HA2 GLY A 9 0.556 -5.721 -9.832 1.00 41.21 H new ATOM 0 HA3 GLY A 9 -0.550 -4.658 -8.984 1.00 41.21 H new ATOM 124 N ASN A 10 -0.192 -3.997 -11.660 1.00 42.14 N ATOM 125 CA ASN A 10 -0.193 -3.118 -12.825 1.00 34.44 C ATOM 126 C ASN A 10 -1.372 -3.432 -13.741 1.00 13.20 C ATOM 127 O ASN A 10 -1.429 -4.497 -14.354 1.00 22.40 O ATOM 128 CB ASN A 10 1.119 -3.259 -13.598 1.00 24.34 C ATOM 129 CG ASN A 10 1.305 -2.162 -14.628 1.00 15.13 C ATOM 130 OD1 ASN A 10 0.339 -1.691 -15.229 1.00 43.14 O ATOM 131 ND2 ASN A 10 2.550 -1.750 -14.835 1.00 54.55 N ATOM 0 H ASN A 10 -0.779 -4.826 -11.756 1.00 42.14 H new ATOM 0 HA ASN A 10 -0.291 -2.091 -12.474 1.00 34.44 H new ATOM 0 HB2 ASN A 10 1.954 -3.241 -12.897 1.00 24.34 H new ATOM 0 HB3 ASN A 10 1.142 -4.228 -14.096 1.00 24.34 H new ATOM 0 HD21 ASN A 10 2.737 -1.014 -15.516 1.00 54.55 H new ATOM 0 HD22 ASN A 10 3.319 -2.170 -14.313 1.00 54.55 H new ATOM 138 N ALA A 11 -2.311 -2.496 -13.829 1.00 53.53 N ATOM 139 CA ALA A 11 -3.487 -2.670 -14.672 1.00 74.24 C ATOM 140 C ALA A 11 -3.092 -2.876 -16.131 1.00 23.23 C ATOM 141 O ALA A 11 -3.752 -3.611 -16.866 1.00 31.30 O ATOM 142 CB ALA A 11 -4.415 -1.471 -14.539 1.00 61.54 C ATOM 0 H ALA A 11 -2.280 -1.609 -13.326 1.00 53.53 H new ATOM 0 HA ALA A 11 -4.014 -3.563 -14.336 1.00 74.24 H new ATOM 0 HB1 ALA A 11 -5.289 -1.615 -15.174 1.00 61.54 H new ATOM 0 HB2 ALA A 11 -4.733 -1.371 -13.501 1.00 61.54 H new ATOM 0 HB3 ALA A 11 -3.888 -0.567 -14.846 1.00 61.54 H new ATOM 148 N LEU A 12 -2.011 -2.223 -16.544 1.00 14.35 N ATOM 149 CA LEU A 12 -1.528 -2.334 -17.915 1.00 43.43 C ATOM 150 C LEU A 12 -1.159 -3.776 -18.248 1.00 11.12 C ATOM 151 O LEU A 12 -1.129 -4.166 -19.415 1.00 60.41 O ATOM 152 CB LEU A 12 -0.316 -1.424 -18.125 1.00 23.22 C ATOM 153 CG LEU A 12 -0.107 -0.901 -19.546 1.00 41.13 C ATOM 154 CD1 LEU A 12 0.277 0.570 -19.522 1.00 43.35 C ATOM 155 CD2 LEU A 12 0.955 -1.720 -20.265 1.00 42.24 C ATOM 0 H LEU A 12 -1.453 -1.611 -15.949 1.00 14.35 H new ATOM 0 HA LEU A 12 -2.330 -2.021 -18.583 1.00 43.43 H new ATOM 0 HB2 LEU A 12 -0.408 -0.569 -17.455 1.00 23.22 H new ATOM 0 HB3 LEU A 12 0.579 -1.969 -17.825 1.00 23.22 H new ATOM 0 HG LEU A 12 -1.045 -1.001 -20.091 1.00 41.13 H new ATOM 0 HD11 LEU A 12 0.422 0.925 -20.542 1.00 43.35 H new ATOM 0 HD12 LEU A 12 -0.517 1.146 -19.047 1.00 43.35 H new ATOM 0 HD13 LEU A 12 1.202 0.695 -18.960 1.00 43.35 H new ATOM 0 HD21 LEU A 12 1.091 -1.333 -21.275 1.00 42.24 H new ATOM 0 HD22 LEU A 12 1.897 -1.652 -19.721 1.00 42.24 H new ATOM 0 HD23 LEU A 12 0.639 -2.762 -20.315 1.00 42.24 H new ATOM 167 N TYR A 13 -0.881 -4.563 -17.215 1.00 35.15 N ATOM 168 CA TYR A 13 -0.515 -5.963 -17.397 1.00 2.53 C ATOM 169 C TYR A 13 -1.611 -6.886 -16.873 1.00 40.42 C ATOM 170 O TYR A 13 -1.366 -8.055 -16.581 1.00 75.43 O ATOM 171 CB TYR A 13 0.804 -6.263 -16.683 1.00 3.11 C ATOM 172 CG TYR A 13 2.028 -5.912 -17.499 1.00 31.11 C ATOM 173 CD1 TYR A 13 2.399 -4.588 -17.697 1.00 50.01 C ATOM 174 CD2 TYR A 13 2.814 -6.905 -18.071 1.00 34.21 C ATOM 175 CE1 TYR A 13 3.516 -4.263 -18.443 1.00 33.05 C ATOM 176 CE2 TYR A 13 3.933 -6.590 -18.817 1.00 11.43 C ATOM 177 CZ TYR A 13 4.279 -5.267 -19.000 1.00 64.20 C ATOM 178 OH TYR A 13 5.393 -4.948 -19.742 1.00 44.31 O ATOM 0 H TYR A 13 -0.902 -4.256 -16.243 1.00 35.15 H new ATOM 0 HA TYR A 13 -0.393 -6.144 -18.465 1.00 2.53 H new ATOM 0 HB2 TYR A 13 0.833 -5.710 -15.744 1.00 3.11 H new ATOM 0 HB3 TYR A 13 0.838 -7.323 -16.430 1.00 3.11 H new ATOM 0 HD1 TYR A 13 1.804 -3.799 -17.260 1.00 50.01 H new ATOM 0 HD2 TYR A 13 2.545 -7.941 -17.930 1.00 34.21 H new ATOM 0 HE1 TYR A 13 3.790 -3.228 -18.589 1.00 33.05 H new ATOM 0 HE2 TYR A 13 4.533 -7.374 -19.254 1.00 11.43 H new ATOM 0 HH TYR A 13 5.819 -5.770 -20.062 1.00 44.31 H new ATOM 188 N GLY A 14 -2.822 -6.349 -16.758 1.00 32.24 N ATOM 189 CA GLY A 14 -3.939 -7.137 -16.270 1.00 70.31 C ATOM 190 C GLY A 14 -3.651 -7.785 -14.930 1.00 43.41 C ATOM 191 O GLY A 14 -4.238 -8.812 -14.588 1.00 51.33 O ATOM 0 H GLY A 14 -3.049 -5.383 -16.994 1.00 32.24 H new ATOM 0 HA2 GLY A 14 -4.818 -6.499 -16.180 1.00 70.31 H new ATOM 0 HA3 GLY A 14 -4.180 -7.910 -16.999 1.00 70.31 H new ATOM 195 N THR A 15 -2.742 -7.184 -14.168 1.00 22.32 N ATOM 196 CA THR A 15 -2.374 -7.710 -12.859 1.00 53.12 C ATOM 197 C THR A 15 -2.878 -6.804 -11.742 1.00 5.45 C ATOM 198 O THR A 15 -2.588 -5.607 -11.720 1.00 60.11 O ATOM 199 CB THR A 15 -0.848 -7.870 -12.727 1.00 30.24 C ATOM 200 OG1 THR A 15 -0.231 -6.586 -12.585 1.00 0.14 O ATOM 201 CG2 THR A 15 -0.272 -8.584 -13.940 1.00 25.10 C ATOM 0 H THR A 15 -2.247 -6.333 -14.435 1.00 22.32 H new ATOM 0 HA THR A 15 -2.843 -8.690 -12.768 1.00 53.12 H new ATOM 0 HB THR A 15 -0.643 -8.471 -11.841 1.00 30.24 H new ATOM 0 HG1 THR A 15 -0.609 -5.967 -13.244 1.00 0.14 H new ATOM 0 HG21 THR A 15 0.807 -8.685 -13.824 1.00 25.10 H new ATOM 0 HG22 THR A 15 -0.722 -9.573 -14.028 1.00 25.10 H new ATOM 0 HG23 THR A 15 -0.488 -8.006 -14.839 1.00 25.10 H new ATOM 209 N LYS A 16 -3.632 -7.381 -10.813 1.00 14.22 N ATOM 210 CA LYS A 16 -4.175 -6.626 -9.690 1.00 32.04 C ATOM 211 C LYS A 16 -3.297 -6.784 -8.453 1.00 22.24 C ATOM 212 O LYS A 16 -3.319 -7.822 -7.792 1.00 64.15 O ATOM 213 CB LYS A 16 -5.600 -7.089 -9.379 1.00 13.24 C ATOM 214 CG LYS A 16 -6.641 -6.538 -10.338 1.00 35.33 C ATOM 215 CD LYS A 16 -7.933 -7.336 -10.276 1.00 73.04 C ATOM 216 CE LYS A 16 -8.382 -7.777 -11.661 1.00 53.01 C ATOM 217 NZ LYS A 16 -9.680 -8.506 -11.617 1.00 62.53 N ATOM 0 H LYS A 16 -3.881 -8.370 -10.816 1.00 14.22 H new ATOM 0 HA LYS A 16 -4.194 -5.572 -9.968 1.00 32.04 H new ATOM 0 HB2 LYS A 16 -5.633 -8.178 -9.406 1.00 13.24 H new ATOM 0 HB3 LYS A 16 -5.858 -6.788 -8.364 1.00 13.24 H new ATOM 0 HG2 LYS A 16 -6.844 -5.495 -10.096 1.00 35.33 H new ATOM 0 HG3 LYS A 16 -6.248 -6.558 -11.354 1.00 35.33 H new ATOM 0 HD2 LYS A 16 -7.791 -8.211 -9.642 1.00 73.04 H new ATOM 0 HD3 LYS A 16 -8.714 -6.731 -9.814 1.00 73.04 H new ATOM 0 HE2 LYS A 16 -8.477 -6.904 -12.307 1.00 53.01 H new ATOM 0 HE3 LYS A 16 -7.620 -8.419 -12.103 1.00 53.01 H new ATOM 0 HZ1 LYS A 16 -9.952 -8.790 -12.580 1.00 62.53 H new ATOM 0 HZ2 LYS A 16 -9.583 -9.353 -11.021 1.00 62.53 H new ATOM 0 HZ3 LYS A 16 -10.413 -7.885 -11.219 1.00 62.53 H new ATOM 231 N GLY A 17 -2.525 -5.746 -8.144 1.00 20.55 N ATOM 232 CA GLY A 17 -1.651 -5.791 -6.986 1.00 13.44 C ATOM 233 C GLY A 17 -1.344 -4.411 -6.438 1.00 50.12 C ATOM 234 O GLY A 17 -1.727 -3.392 -7.013 1.00 54.01 O ATOM 0 H GLY A 17 -2.489 -4.876 -8.675 1.00 20.55 H new ATOM 0 HA2 GLY A 17 -2.117 -6.393 -6.206 1.00 13.44 H new ATOM 0 HA3 GLY A 17 -0.719 -6.287 -7.257 1.00 13.44 H new ATOM 238 N PRO A 18 -0.637 -4.366 -5.299 1.00 51.12 N ATOM 239 CA PRO A 18 -0.264 -3.106 -4.648 1.00 70.53 C ATOM 240 C PRO A 18 0.781 -2.331 -5.443 1.00 3.13 C ATOM 241 O PRO A 18 1.585 -2.916 -6.167 1.00 20.40 O ATOM 242 CB PRO A 18 0.313 -3.559 -3.305 1.00 12.14 C ATOM 243 CG PRO A 18 0.794 -4.948 -3.547 1.00 54.11 C ATOM 244 CD PRO A 18 -0.147 -5.541 -4.559 1.00 51.02 C ATOM 0 HA PRO A 18 -1.112 -2.427 -4.556 1.00 70.53 H new ATOM 0 HB2 PRO A 18 1.127 -2.909 -2.985 1.00 12.14 H new ATOM 0 HB3 PRO A 18 -0.443 -3.533 -2.521 1.00 12.14 H new ATOM 0 HG2 PRO A 18 1.818 -4.947 -3.920 1.00 54.11 H new ATOM 0 HG3 PRO A 18 0.791 -5.528 -2.624 1.00 54.11 H new ATOM 0 HD2 PRO A 18 0.362 -6.246 -5.216 1.00 51.02 H new ATOM 0 HD3 PRO A 18 -0.962 -6.083 -4.080 1.00 51.02 H new ATOM 252 N GLY A 19 0.765 -1.009 -5.301 1.00 53.23 N ATOM 253 CA GLY A 19 1.716 -0.175 -6.012 1.00 5.12 C ATOM 254 C GLY A 19 2.985 0.063 -5.217 1.00 63.12 C ATOM 255 O GLY A 19 2.950 0.155 -3.990 1.00 22.32 O ATOM 0 H GLY A 19 0.110 -0.501 -4.706 1.00 53.23 H new ATOM 0 HA2 GLY A 19 1.969 -0.646 -6.962 1.00 5.12 H new ATOM 0 HA3 GLY A 19 1.252 0.783 -6.245 1.00 5.12 H new ATOM 259 N CYS A 20 4.110 0.161 -5.918 1.00 3.35 N ATOM 260 CA CYS A 20 5.397 0.387 -5.271 1.00 0.54 C ATOM 261 C CYS A 20 5.415 1.734 -4.552 1.00 24.51 C ATOM 262 O CYS A 20 4.930 2.737 -5.076 1.00 64.43 O ATOM 263 CB CYS A 20 6.526 0.332 -6.301 1.00 64.31 C ATOM 264 SG CYS A 20 6.489 -1.146 -7.366 1.00 52.32 S ATOM 0 H CYS A 20 4.156 0.087 -6.934 1.00 3.35 H new ATOM 0 HA CYS A 20 5.548 -0.401 -4.534 1.00 0.54 H new ATOM 0 HB2 CYS A 20 6.474 1.221 -6.929 1.00 64.31 H new ATOM 0 HB3 CYS A 20 7.482 0.367 -5.779 1.00 64.31 H new ATOM 269 N CYS A 21 5.979 1.748 -3.348 1.00 74.35 N ATOM 270 CA CYS A 21 6.061 2.969 -2.557 1.00 30.05 C ATOM 271 C CYS A 21 6.747 4.082 -3.343 1.00 52.23 C ATOM 272 O CYS A 21 6.193 5.167 -3.514 1.00 53.24 O ATOM 273 CB CYS A 21 6.821 2.707 -1.255 1.00 14.15 C ATOM 274 SG CYS A 21 5.909 1.684 -0.055 1.00 33.43 S ATOM 0 H CYS A 21 6.386 0.927 -2.900 1.00 74.35 H new ATOM 0 HA CYS A 21 5.046 3.288 -2.321 1.00 30.05 H new ATOM 0 HB2 CYS A 21 7.766 2.217 -1.491 1.00 14.15 H new ATOM 0 HB3 CYS A 21 7.065 3.662 -0.791 1.00 14.15 H new ATOM 279 N ASN A 22 7.956 3.804 -3.820 1.00 10.13 N ATOM 280 CA ASN A 22 8.718 4.782 -4.588 1.00 61.31 C ATOM 281 C ASN A 22 9.492 4.104 -5.715 1.00 1.12 C ATOM 282 O ASN A 22 10.345 3.251 -5.471 1.00 52.40 O ATOM 283 CB ASN A 22 9.684 5.539 -3.674 1.00 72.14 C ATOM 284 CG ASN A 22 8.968 6.264 -2.551 1.00 24.44 C ATOM 285 OD1 ASN A 22 8.966 5.809 -1.407 1.00 11.15 O ATOM 286 ND2 ASN A 22 8.356 7.397 -2.873 1.00 44.20 N ATOM 0 H ASN A 22 8.429 2.910 -3.688 1.00 10.13 H new ATOM 0 HA ASN A 22 8.015 5.490 -5.028 1.00 61.31 H new ATOM 0 HB2 ASN A 22 10.403 4.838 -3.250 1.00 72.14 H new ATOM 0 HB3 ASN A 22 10.250 6.259 -4.265 1.00 72.14 H new ATOM 0 HD21 ASN A 22 7.858 7.928 -2.159 1.00 44.20 H new ATOM 0 HD22 ASN A 22 8.384 7.736 -3.834 1.00 44.20 H new ATOM 293 N GLY A 23 9.188 4.491 -6.950 1.00 65.23 N ATOM 294 CA GLY A 23 9.865 3.911 -8.096 1.00 54.32 C ATOM 295 C GLY A 23 8.921 3.644 -9.252 1.00 11.00 C ATOM 296 O GLY A 23 8.185 4.533 -9.682 1.00 23.04 O ATOM 0 H GLY A 23 8.486 5.195 -7.178 1.00 65.23 H new ATOM 0 HA2 GLY A 23 10.657 4.584 -8.425 1.00 54.32 H new ATOM 0 HA3 GLY A 23 10.343 2.978 -7.798 1.00 54.32 H new ATOM 300 N LYS A 24 8.942 2.416 -9.759 1.00 11.01 N ATOM 301 CA LYS A 24 8.082 2.033 -10.873 1.00 24.33 C ATOM 302 C LYS A 24 7.975 0.515 -10.980 1.00 23.01 C ATOM 303 O LYS A 24 8.976 -0.197 -10.885 1.00 12.40 O ATOM 304 CB LYS A 24 8.623 2.610 -12.183 1.00 14.42 C ATOM 305 CG LYS A 24 9.840 1.875 -12.716 1.00 31.42 C ATOM 306 CD LYS A 24 10.410 2.559 -13.947 1.00 23.22 C ATOM 307 CE LYS A 24 11.782 2.008 -14.306 1.00 33.43 C ATOM 308 NZ LYS A 24 12.792 2.304 -13.253 1.00 12.34 N ATOM 0 H LYS A 24 9.545 1.669 -9.416 1.00 11.01 H new ATOM 0 HA LYS A 24 7.087 2.438 -10.688 1.00 24.33 H new ATOM 0 HB2 LYS A 24 7.834 2.583 -12.935 1.00 14.42 H new ATOM 0 HB3 LYS A 24 8.881 3.658 -12.029 1.00 14.42 H new ATOM 0 HG2 LYS A 24 10.604 1.824 -11.940 1.00 31.42 H new ATOM 0 HG3 LYS A 24 9.567 0.849 -12.962 1.00 31.42 H new ATOM 0 HD2 LYS A 24 9.730 2.422 -14.788 1.00 23.22 H new ATOM 0 HD3 LYS A 24 10.483 3.632 -13.768 1.00 23.22 H new ATOM 0 HE2 LYS A 24 11.714 0.930 -14.451 1.00 33.43 H new ATOM 0 HE3 LYS A 24 12.109 2.437 -15.253 1.00 33.43 H new ATOM 0 HZ1 LYS A 24 13.723 2.446 -13.695 1.00 12.34 H new ATOM 0 HZ2 LYS A 24 12.517 3.166 -12.741 1.00 12.34 H new ATOM 0 HZ3 LYS A 24 12.843 1.507 -12.587 1.00 12.34 H new ATOM 322 N CYS A 25 6.756 0.025 -11.180 1.00 3.13 N ATOM 323 CA CYS A 25 6.518 -1.408 -11.301 1.00 60.02 C ATOM 324 C CYS A 25 7.064 -1.940 -12.623 1.00 71.11 C ATOM 325 O CYS A 25 6.830 -1.357 -13.682 1.00 62.13 O ATOM 326 CB CYS A 25 5.021 -1.708 -11.197 1.00 44.01 C ATOM 327 SG CYS A 25 4.638 -3.332 -10.466 1.00 55.12 S ATOM 0 H CYS A 25 5.917 0.600 -11.262 1.00 3.13 H new ATOM 0 HA CYS A 25 7.040 -1.908 -10.485 1.00 60.02 H new ATOM 0 HB2 CYS A 25 4.546 -0.931 -10.598 1.00 44.01 H new ATOM 0 HB3 CYS A 25 4.581 -1.657 -12.193 1.00 44.01 H new ATOM 332 N ILE A 26 7.791 -3.050 -12.553 1.00 1.13 N ATOM 333 CA ILE A 26 8.369 -3.661 -13.743 1.00 54.03 C ATOM 334 C ILE A 26 7.770 -5.040 -13.999 1.00 53.21 C ATOM 335 O ILE A 26 8.219 -6.038 -13.436 1.00 65.53 O ATOM 336 CB ILE A 26 9.898 -3.793 -13.623 1.00 4.51 C ATOM 337 CG1 ILE A 26 10.540 -2.412 -13.468 1.00 62.20 C ATOM 338 CG2 ILE A 26 10.465 -4.513 -14.837 1.00 62.01 C ATOM 339 CD1 ILE A 26 10.235 -1.472 -14.613 1.00 11.00 C ATOM 0 H ILE A 26 7.994 -3.545 -11.684 1.00 1.13 H new ATOM 0 HA ILE A 26 8.134 -3.004 -14.580 1.00 54.03 H new ATOM 0 HB ILE A 26 10.128 -4.382 -12.735 1.00 4.51 H new ATOM 0 HG12 ILE A 26 10.194 -1.962 -12.537 1.00 62.20 H new ATOM 0 HG13 ILE A 26 11.620 -2.530 -13.383 1.00 62.20 H new ATOM 0 HG21 ILE A 26 11.547 -4.598 -14.737 1.00 62.01 H new ATOM 0 HG22 ILE A 26 10.027 -5.509 -14.907 1.00 62.01 H new ATOM 0 HG23 ILE A 26 10.227 -3.948 -15.739 1.00 62.01 H new ATOM 0 HD11 ILE A 26 10.722 -0.513 -14.436 1.00 11.00 H new ATOM 0 HD12 ILE A 26 10.605 -1.901 -15.544 1.00 11.00 H new ATOM 0 HD13 ILE A 26 9.158 -1.324 -14.685 1.00 11.00 H new ATOM 351 N CYS A 27 6.753 -5.088 -14.853 1.00 50.13 N ATOM 352 CA CYS A 27 6.092 -6.344 -15.186 1.00 40.02 C ATOM 353 C CYS A 27 6.789 -7.032 -16.357 1.00 13.32 C ATOM 354 O CYS A 27 7.143 -6.390 -17.346 1.00 14.21 O ATOM 355 CB CYS A 27 4.622 -6.096 -15.528 1.00 54.32 C ATOM 356 SG CYS A 27 3.624 -5.492 -14.128 1.00 63.23 S ATOM 0 H CYS A 27 6.369 -4.271 -15.327 1.00 50.13 H new ATOM 0 HA CYS A 27 6.150 -6.998 -14.316 1.00 40.02 H new ATOM 0 HB2 CYS A 27 4.566 -5.371 -16.340 1.00 54.32 H new ATOM 0 HB3 CYS A 27 4.185 -7.023 -15.899 1.00 54.32 H new ATOM 361 N ARG A 28 6.982 -8.341 -16.237 1.00 31.14 N ATOM 362 CA ARG A 28 7.637 -9.116 -17.284 1.00 33.14 C ATOM 363 C ARG A 28 6.828 -10.365 -17.623 1.00 13.45 C ATOM 364 O ARG A 28 6.082 -10.880 -16.789 1.00 72.21 O ATOM 365 CB ARG A 28 9.048 -9.513 -16.847 1.00 1.12 C ATOM 366 CG ARG A 28 9.785 -10.364 -17.868 1.00 41.21 C ATOM 367 CD ARG A 28 11.290 -10.312 -17.655 1.00 12.14 C ATOM 368 NE ARG A 28 11.891 -11.643 -17.669 1.00 50.23 N ATOM 369 CZ ARG A 28 11.786 -12.508 -16.666 1.00 45.54 C ATOM 370 NH1 ARG A 28 11.107 -12.183 -15.575 1.00 3.01 N ATOM 371 NH2 ARG A 28 12.362 -13.700 -16.754 1.00 74.14 N ATOM 0 H ARG A 28 6.694 -8.887 -15.425 1.00 31.14 H new ATOM 0 HA ARG A 28 7.702 -8.493 -18.176 1.00 33.14 H new ATOM 0 HB2 ARG A 28 9.627 -8.610 -16.654 1.00 1.12 H new ATOM 0 HB3 ARG A 28 8.987 -10.060 -15.906 1.00 1.12 H new ATOM 0 HG2 ARG A 28 9.442 -11.396 -17.798 1.00 41.21 H new ATOM 0 HG3 ARG A 28 9.547 -10.016 -18.873 1.00 41.21 H new ATOM 0 HD2 ARG A 28 11.745 -9.700 -18.434 1.00 12.14 H new ATOM 0 HD3 ARG A 28 11.505 -9.827 -16.703 1.00 12.14 H new ATOM 0 HE ARG A 28 12.421 -11.924 -18.494 1.00 50.23 H new ATOM 0 HH11 ARG A 28 10.664 -11.267 -15.504 1.00 3.01 H new ATOM 0 HH12 ARG A 28 11.028 -12.849 -14.806 1.00 3.01 H new ATOM 0 HH21 ARG A 28 12.886 -13.953 -17.592 1.00 74.14 H new ATOM 0 HH22 ARG A 28 12.281 -14.364 -15.984 1.00 74.14 H new ATOM 385 N THR A 29 6.980 -10.846 -18.852 1.00 73.43 N ATOM 386 CA THR A 29 6.263 -12.033 -19.302 1.00 53.34 C ATOM 387 C THR A 29 7.104 -12.845 -20.280 1.00 74.25 C ATOM 388 O THR A 29 7.241 -12.481 -21.448 1.00 44.42 O ATOM 389 CB THR A 29 4.928 -11.661 -19.976 1.00 44.21 C ATOM 390 OG1 THR A 29 5.019 -10.354 -20.555 1.00 63.31 O ATOM 391 CG2 THR A 29 3.786 -11.698 -18.972 1.00 4.42 C ATOM 0 H THR A 29 7.593 -10.432 -19.554 1.00 73.43 H new ATOM 0 HA THR A 29 6.059 -12.634 -18.416 1.00 53.34 H new ATOM 0 HB THR A 29 4.726 -12.392 -20.759 1.00 44.21 H new ATOM 0 HG1 THR A 29 4.167 -10.126 -20.983 1.00 63.31 H new ATOM 0 HG21 THR A 29 2.854 -11.432 -19.471 1.00 4.42 H new ATOM 0 HG22 THR A 29 3.701 -12.701 -18.555 1.00 4.42 H new ATOM 0 HG23 THR A 29 3.984 -10.987 -18.170 1.00 4.42 H new ATOM 399 N VAL A 30 7.664 -13.949 -19.797 1.00 20.33 N ATOM 400 CA VAL A 30 8.490 -14.815 -20.629 1.00 64.13 C ATOM 401 C VAL A 30 8.471 -16.251 -20.118 1.00 34.20 C ATOM 402 O VAL A 30 8.415 -16.507 -18.915 1.00 62.40 O ATOM 403 CB VAL A 30 9.948 -14.320 -20.680 1.00 40.03 C ATOM 404 CG1 VAL A 30 10.057 -13.066 -21.534 1.00 14.43 C ATOM 405 CG2 VAL A 30 10.473 -14.066 -19.275 1.00 64.14 C ATOM 0 H VAL A 30 7.560 -14.265 -18.833 1.00 20.33 H new ATOM 0 HA VAL A 30 8.068 -14.784 -21.633 1.00 64.13 H new ATOM 0 HB VAL A 30 10.561 -15.096 -21.138 1.00 40.03 H new ATOM 0 HG11 VAL A 30 11.094 -12.731 -21.558 1.00 14.43 H new ATOM 0 HG12 VAL A 30 9.723 -13.286 -22.548 1.00 14.43 H new ATOM 0 HG13 VAL A 30 9.432 -12.281 -21.109 1.00 14.43 H new ATOM 0 HG21 VAL A 30 11.504 -13.717 -19.329 1.00 64.14 H new ATOM 0 HG22 VAL A 30 9.859 -13.308 -18.788 1.00 64.14 H new ATOM 0 HG23 VAL A 30 10.433 -14.990 -18.699 1.00 64.14 H new ATOM 415 N PRO A 31 8.517 -17.213 -21.052 1.00 42.52 N ATOM 416 CA PRO A 31 8.507 -18.640 -20.720 1.00 71.30 C ATOM 417 C PRO A 31 9.506 -18.987 -19.622 1.00 20.24 C ATOM 418 O PRO A 31 9.316 -19.950 -18.878 1.00 41.02 O ATOM 419 CB PRO A 31 8.904 -19.314 -22.036 1.00 52.51 C ATOM 420 CG PRO A 31 8.484 -18.353 -23.095 1.00 4.23 C ATOM 421 CD PRO A 31 8.584 -16.980 -22.505 1.00 3.33 C ATOM 0 HA PRO A 31 7.539 -18.962 -20.336 1.00 71.30 H new ATOM 0 HB2 PRO A 31 9.977 -19.503 -22.076 1.00 52.51 H new ATOM 0 HB3 PRO A 31 8.406 -20.276 -22.154 1.00 52.51 H new ATOM 0 HG2 PRO A 31 9.124 -18.443 -23.973 1.00 4.23 H new ATOM 0 HG3 PRO A 31 7.465 -18.559 -23.421 1.00 4.23 H new ATOM 0 HD2 PRO A 31 9.516 -16.490 -22.789 1.00 3.33 H new ATOM 0 HD3 PRO A 31 7.771 -16.339 -22.845 1.00 3.33 H new ATOM 429 N ARG A 32 10.570 -18.197 -19.525 1.00 1.22 N ATOM 430 CA ARG A 32 11.599 -18.421 -18.517 1.00 65.41 C ATOM 431 C ARG A 32 11.092 -18.045 -17.128 1.00 42.42 C ATOM 432 O ARG A 32 11.474 -17.013 -16.575 1.00 33.25 O ATOM 433 CB ARG A 32 12.854 -17.612 -18.850 1.00 64.43 C ATOM 434 CG ARG A 32 14.115 -18.145 -18.190 1.00 5.13 C ATOM 435 CD ARG A 32 15.040 -17.016 -17.763 1.00 43.31 C ATOM 436 NE ARG A 32 16.410 -17.478 -17.556 1.00 70.43 N ATOM 437 CZ ARG A 32 16.804 -18.151 -16.480 1.00 41.55 C ATOM 438 NH1 ARG A 32 15.937 -18.437 -15.519 1.00 70.13 N ATOM 439 NH2 ARG A 32 18.068 -18.538 -16.365 1.00 11.23 N ATOM 0 H ARG A 32 10.742 -17.396 -20.132 1.00 1.22 H new ATOM 0 HA ARG A 32 11.848 -19.482 -18.518 1.00 65.41 H new ATOM 0 HB2 ARG A 32 12.995 -17.605 -19.931 1.00 64.43 H new ATOM 0 HB3 ARG A 32 12.702 -16.578 -18.541 1.00 64.43 H new ATOM 0 HG2 ARG A 32 13.846 -18.745 -17.321 1.00 5.13 H new ATOM 0 HG3 ARG A 32 14.639 -18.804 -18.883 1.00 5.13 H new ATOM 0 HD2 ARG A 32 15.032 -16.234 -18.523 1.00 43.31 H new ATOM 0 HD3 ARG A 32 14.665 -16.569 -16.842 1.00 43.31 H new ATOM 0 HE ARG A 32 17.102 -17.273 -18.277 1.00 70.43 H new ATOM 0 HH11 ARG A 32 14.965 -18.140 -15.604 1.00 70.13 H new ATOM 0 HH12 ARG A 32 16.242 -18.954 -14.694 1.00 70.13 H new ATOM 0 HH21 ARG A 32 18.738 -18.319 -17.103 1.00 11.23 H new ATOM 0 HH22 ARG A 32 18.370 -19.055 -15.539 1.00 11.23 H new ATOM 453 N LYS A 33 10.229 -18.887 -16.571 1.00 23.15 N ATOM 454 CA LYS A 33 9.669 -18.644 -15.246 1.00 63.43 C ATOM 455 C LYS A 33 9.218 -17.194 -15.104 1.00 31.31 C ATOM 456 O LYS A 33 9.321 -16.605 -14.029 1.00 40.31 O ATOM 457 CB LYS A 33 10.700 -18.977 -14.165 1.00 61.33 C ATOM 458 CG LYS A 33 10.929 -20.468 -13.981 1.00 41.55 C ATOM 459 CD LYS A 33 12.222 -20.745 -13.233 1.00 10.11 C ATOM 460 CE LYS A 33 11.957 -21.406 -11.889 1.00 61.31 C ATOM 461 NZ LYS A 33 13.092 -21.216 -10.944 1.00 62.41 N ATOM 0 H LYS A 33 9.902 -19.744 -17.016 1.00 23.15 H new ATOM 0 HA LYS A 33 8.800 -19.290 -15.122 1.00 63.43 H new ATOM 0 HB2 LYS A 33 11.647 -18.501 -14.419 1.00 61.33 H new ATOM 0 HB3 LYS A 33 10.372 -18.549 -13.218 1.00 61.33 H new ATOM 0 HG2 LYS A 33 10.091 -20.901 -13.434 1.00 41.55 H new ATOM 0 HG3 LYS A 33 10.960 -20.955 -14.955 1.00 41.55 H new ATOM 0 HD2 LYS A 33 12.862 -21.389 -13.836 1.00 10.11 H new ATOM 0 HD3 LYS A 33 12.763 -19.811 -13.080 1.00 10.11 H new ATOM 0 HE2 LYS A 33 11.048 -20.991 -11.453 1.00 61.31 H new ATOM 0 HE3 LYS A 33 11.782 -22.472 -12.037 1.00 61.31 H new ATOM 0 HZ1 LYS A 33 12.873 -21.681 -10.040 1.00 62.41 H new ATOM 0 HZ2 LYS A 33 13.954 -21.634 -11.348 1.00 62.41 H new ATOM 0 HZ3 LYS A 33 13.243 -20.200 -10.783 1.00 62.41 H new ATOM 475 N GLY A 34 8.716 -16.625 -16.196 1.00 33.42 N ATOM 476 CA GLY A 34 8.255 -15.250 -16.170 1.00 52.52 C ATOM 477 C GLY A 34 6.747 -15.141 -16.283 1.00 1.12 C ATOM 478 O GLY A 34 6.230 -14.500 -17.198 1.00 61.10 O ATOM 0 H GLY A 34 8.621 -17.092 -17.098 1.00 33.42 H new ATOM 0 HA2 GLY A 34 8.582 -14.778 -15.243 1.00 52.52 H new ATOM 0 HA3 GLY A 34 8.718 -14.699 -16.989 1.00 52.52 H new ATOM 482 N VAL A 35 6.039 -15.770 -15.351 1.00 33.34 N ATOM 483 CA VAL A 35 4.581 -15.742 -15.349 1.00 70.22 C ATOM 484 C VAL A 35 4.057 -14.435 -14.766 1.00 41.54 C ATOM 485 O VAL A 35 3.582 -14.395 -13.632 1.00 44.02 O ATOM 486 CB VAL A 35 3.998 -16.920 -14.546 1.00 13.22 C ATOM 487 CG1 VAL A 35 4.584 -16.952 -13.143 1.00 2.43 C ATOM 488 CG2 VAL A 35 2.480 -16.830 -14.496 1.00 71.42 C ATOM 0 H VAL A 35 6.451 -16.306 -14.587 1.00 33.34 H new ATOM 0 HA VAL A 35 4.262 -15.827 -16.388 1.00 70.22 H new ATOM 0 HB VAL A 35 4.269 -17.849 -15.048 1.00 13.22 H new ATOM 0 HG11 VAL A 35 4.160 -17.791 -12.591 1.00 2.43 H new ATOM 0 HG12 VAL A 35 5.666 -17.067 -13.203 1.00 2.43 H new ATOM 0 HG13 VAL A 35 4.346 -16.021 -12.628 1.00 2.43 H new ATOM 0 HG21 VAL A 35 2.084 -17.670 -13.925 1.00 71.42 H new ATOM 0 HG22 VAL A 35 2.186 -15.896 -14.018 1.00 71.42 H new ATOM 0 HG23 VAL A 35 2.080 -16.860 -15.510 1.00 71.42 H new ATOM 498 N ASN A 36 4.147 -13.365 -15.551 1.00 74.50 N ATOM 499 CA ASN A 36 3.681 -12.055 -15.113 1.00 4.43 C ATOM 500 C ASN A 36 4.422 -11.607 -13.856 1.00 51.32 C ATOM 501 O ASN A 36 3.814 -11.397 -12.807 1.00 1.14 O ATOM 502 CB ASN A 36 2.175 -12.088 -14.846 1.00 2.11 C ATOM 503 CG ASN A 36 1.362 -12.132 -16.125 1.00 62.43 C ATOM 504 OD1 ASN A 36 0.724 -13.139 -16.434 1.00 24.21 O ATOM 505 ND2 ASN A 36 1.382 -11.038 -16.877 1.00 11.21 N ATOM 0 H ASN A 36 4.538 -13.380 -16.493 1.00 74.50 H new ATOM 0 HA ASN A 36 3.886 -11.340 -15.909 1.00 4.43 H new ATOM 0 HB2 ASN A 36 1.936 -12.959 -14.237 1.00 2.11 H new ATOM 0 HB3 ASN A 36 1.892 -11.208 -14.269 1.00 2.11 H new ATOM 0 HD21 ASN A 36 0.855 -11.009 -17.750 1.00 11.21 H new ATOM 0 HD22 ASN A 36 1.925 -10.226 -16.582 1.00 11.21 H new ATOM 512 N SER A 37 5.738 -11.462 -13.972 1.00 1.23 N ATOM 513 CA SER A 37 6.563 -11.042 -12.845 1.00 13.22 C ATOM 514 C SER A 37 6.652 -9.520 -12.774 1.00 33.41 C ATOM 515 O SER A 37 7.341 -8.889 -13.576 1.00 14.02 O ATOM 516 CB SER A 37 7.966 -11.641 -12.961 1.00 35.34 C ATOM 517 OG SER A 37 8.872 -10.991 -12.086 1.00 73.23 O ATOM 0 H SER A 37 6.256 -11.629 -14.835 1.00 1.23 H new ATOM 0 HA SER A 37 6.095 -11.405 -11.930 1.00 13.22 H new ATOM 0 HB2 SER A 37 7.931 -12.705 -12.728 1.00 35.34 H new ATOM 0 HB3 SER A 37 8.320 -11.551 -13.988 1.00 35.34 H new ATOM 0 HG SER A 37 9.761 -11.393 -12.178 1.00 73.23 H new ATOM 523 N CYS A 38 5.950 -8.937 -11.808 1.00 74.41 N ATOM 524 CA CYS A 38 5.947 -7.490 -11.631 1.00 22.34 C ATOM 525 C CYS A 38 6.700 -7.097 -10.363 1.00 13.42 C ATOM 526 O CYS A 38 6.129 -7.074 -9.272 1.00 5.30 O ATOM 527 CB CYS A 38 4.511 -6.966 -11.568 1.00 44.54 C ATOM 528 SG CYS A 38 3.529 -7.308 -13.064 1.00 2.11 S ATOM 0 H CYS A 38 5.376 -9.445 -11.135 1.00 74.41 H new ATOM 0 HA CYS A 38 6.452 -7.042 -12.487 1.00 22.34 H new ATOM 0 HB2 CYS A 38 4.010 -7.411 -10.708 1.00 44.54 H new ATOM 0 HB3 CYS A 38 4.535 -5.889 -11.401 1.00 44.54 H new ATOM 533 N ARG A 39 7.983 -6.787 -10.515 1.00 62.22 N ATOM 534 CA ARG A 39 8.814 -6.395 -9.383 1.00 63.33 C ATOM 535 C ARG A 39 8.979 -4.879 -9.329 1.00 33.34 C ATOM 536 O ARG A 39 8.937 -4.202 -10.356 1.00 72.01 O ATOM 537 CB ARG A 39 10.187 -7.065 -9.475 1.00 13.11 C ATOM 538 CG ARG A 39 10.797 -7.391 -8.122 1.00 0.45 C ATOM 539 CD ARG A 39 10.372 -8.768 -7.636 1.00 4.42 C ATOM 540 NE ARG A 39 10.708 -9.815 -8.597 1.00 54.42 N ATOM 541 CZ ARG A 39 10.567 -11.112 -8.350 1.00 22.14 C ATOM 542 NH1 ARG A 39 10.100 -11.520 -7.178 1.00 1.03 N ATOM 543 NH2 ARG A 39 10.894 -12.005 -9.276 1.00 11.45 N ATOM 0 H ARG A 39 8.470 -6.800 -11.411 1.00 62.22 H new ATOM 0 HA ARG A 39 8.318 -6.722 -8.469 1.00 63.33 H new ATOM 0 HB2 ARG A 39 10.095 -7.984 -10.054 1.00 13.11 H new ATOM 0 HB3 ARG A 39 10.866 -6.410 -10.022 1.00 13.11 H new ATOM 0 HG2 ARG A 39 11.884 -7.348 -8.192 1.00 0.45 H new ATOM 0 HG3 ARG A 39 10.495 -6.638 -7.394 1.00 0.45 H new ATOM 0 HD2 ARG A 39 10.856 -8.982 -6.683 1.00 4.42 H new ATOM 0 HD3 ARG A 39 9.297 -8.773 -7.455 1.00 4.42 H new ATOM 0 HE ARG A 39 11.071 -9.535 -9.508 1.00 54.42 H new ATOM 0 HH11 ARG A 39 9.848 -10.837 -6.464 1.00 1.03 H new ATOM 0 HH12 ARG A 39 9.993 -12.517 -6.991 1.00 1.03 H new ATOM 0 HH21 ARG A 39 11.254 -11.695 -10.179 1.00 11.45 H new ATOM 0 HH22 ARG A 39 10.785 -13.001 -9.085 1.00 11.45 H new ATOM 557 N CYS A 40 9.165 -4.353 -8.123 1.00 2.31 N ATOM 558 CA CYS A 40 9.335 -2.917 -7.933 1.00 31.32 C ATOM 559 C CYS A 40 10.769 -2.494 -8.239 1.00 54.22 C ATOM 560 O CYS A 40 11.700 -2.853 -7.520 1.00 31.33 O ATOM 561 CB CYS A 40 8.971 -2.525 -6.499 1.00 71.05 C ATOM 562 SG CYS A 40 7.204 -2.721 -6.101 1.00 2.01 S ATOM 0 H CYS A 40 9.202 -4.899 -7.263 1.00 2.31 H new ATOM 0 HA CYS A 40 8.668 -2.402 -8.624 1.00 31.32 H new ATOM 0 HB2 CYS A 40 9.558 -3.131 -5.808 1.00 71.05 H new ATOM 0 HB3 CYS A 40 9.257 -1.486 -6.334 1.00 71.05 H new ATOM 567 N MET A 41 10.937 -1.727 -9.312 1.00 33.41 N ATOM 568 CA MET A 41 12.256 -1.254 -9.713 1.00 4.53 C ATOM 569 C MET A 41 12.165 0.123 -10.364 1.00 61.21 C ATOM 570 O MET A 41 11.344 0.953 -9.973 1.00 10.14 O ATOM 571 CB MET A 41 12.906 -2.246 -10.679 1.00 4.21 C ATOM 572 CG MET A 41 14.264 -1.794 -11.192 1.00 52.33 C ATOM 573 SD MET A 41 14.848 -2.786 -12.580 1.00 35.43 S ATOM 574 CE MET A 41 16.089 -1.699 -13.276 1.00 11.24 C ATOM 0 H MET A 41 10.176 -1.420 -9.918 1.00 33.41 H new ATOM 0 HA MET A 41 12.873 -1.173 -8.818 1.00 4.53 H new ATOM 0 HB2 MET A 41 13.018 -3.208 -10.179 1.00 4.21 H new ATOM 0 HB3 MET A 41 12.240 -2.404 -11.528 1.00 4.21 H new ATOM 0 HG2 MET A 41 14.203 -0.749 -11.497 1.00 52.33 H new ATOM 0 HG3 MET A 41 14.990 -1.848 -10.381 1.00 52.33 H new ATOM 0 HE1 MET A 41 16.543 -2.174 -14.146 1.00 11.24 H new ATOM 0 HE2 MET A 41 15.623 -0.761 -13.577 1.00 11.24 H new ATOM 0 HE3 MET A 41 16.858 -1.499 -12.530 1.00 11.24 H new