USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=6 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 Set 1.1: A 15 THR OG1 : rot 39:sc= 0.492 USER MOD Set 1.2: A 36 ASN : amide:sc= -1.21 K(o=-0.72,f=-2.8!) USER MOD Single : A 1 CYS N :NH3+ -140:sc= 0.568 (180deg=0.126) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 10 ASN : amide:sc= -0.4 K(o=-0.4,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.808 K(o=-0.81,f=-2.2) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0756 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=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 1.524 0.801 -0.441 1.00 3.24 N ATOM 2 CA CYS A 1 2.303 0.557 -1.649 1.00 31.23 C ATOM 3 C CYS A 1 3.462 -0.395 -1.366 1.00 11.43 C ATOM 4 O CYS A 1 3.940 -0.488 -0.236 1.00 33.25 O ATOM 5 CB CYS A 1 2.837 1.875 -2.212 1.00 11.41 C ATOM 6 SG CYS A 1 3.559 2.981 -0.957 1.00 43.35 S ATOM 0 H1 CYS A 1 0.512 0.821 -0.679 1.00 3.24 H new ATOM 0 H2 CYS A 1 1.703 0.042 0.247 1.00 3.24 H new ATOM 0 H3 CYS A 1 1.801 1.714 -0.028 1.00 3.24 H new ATOM 0 HA CYS A 1 1.647 0.094 -2.387 1.00 31.23 H new ATOM 0 HB2 CYS A 1 3.593 1.656 -2.966 1.00 11.41 H new ATOM 0 HB3 CYS A 1 2.025 2.398 -2.717 1.00 11.41 H new ATOM 11 N ALA A 2 3.909 -1.098 -2.401 1.00 32.12 N ATOM 12 CA ALA A 2 5.013 -2.040 -2.265 1.00 33.33 C ATOM 13 C ALA A 2 6.345 -1.310 -2.131 1.00 15.33 C ATOM 14 O ALA A 2 6.447 -0.123 -2.442 1.00 34.20 O ATOM 15 CB ALA A 2 5.046 -2.989 -3.453 1.00 63.35 C ATOM 0 H ALA A 2 3.524 -1.033 -3.343 1.00 32.12 H new ATOM 0 HA ALA A 2 4.854 -2.619 -1.356 1.00 33.33 H new ATOM 0 HB1 ALA A 2 5.875 -3.687 -3.338 1.00 63.35 H new ATOM 0 HB2 ALA A 2 4.109 -3.544 -3.502 1.00 63.35 H new ATOM 0 HB3 ALA A 2 5.177 -2.417 -4.372 1.00 63.35 H new ATOM 21 N SER A 3 7.363 -2.026 -1.665 1.00 12.11 N ATOM 22 CA SER A 3 8.688 -1.444 -1.485 1.00 72.04 C ATOM 23 C SER A 3 9.637 -1.903 -2.588 1.00 73.04 C ATOM 24 O SER A 3 9.216 -2.514 -3.571 1.00 64.21 O ATOM 25 CB SER A 3 9.255 -1.827 -0.117 1.00 50.21 C ATOM 26 OG SER A 3 8.218 -2.016 0.830 1.00 70.20 O ATOM 0 H SER A 3 7.296 -3.010 -1.405 1.00 12.11 H new ATOM 0 HA SER A 3 8.592 -0.360 -1.540 1.00 72.04 H new ATOM 0 HB2 SER A 3 9.842 -2.741 -0.206 1.00 50.21 H new ATOM 0 HB3 SER A 3 9.932 -1.047 0.231 1.00 50.21 H new ATOM 0 HG SER A 3 8.606 -2.262 1.696 1.00 70.20 H new ATOM 32 N LYS A 4 10.920 -1.604 -2.418 1.00 40.23 N ATOM 33 CA LYS A 4 11.931 -1.985 -3.397 1.00 23.51 C ATOM 34 C LYS A 4 12.065 -3.503 -3.478 1.00 55.22 C ATOM 35 O LYS A 4 12.095 -4.188 -2.457 1.00 2.01 O ATOM 36 CB LYS A 4 13.282 -1.363 -3.035 1.00 34.03 C ATOM 37 CG LYS A 4 14.016 -2.103 -1.930 1.00 70.33 C ATOM 38 CD LYS A 4 14.838 -1.155 -1.074 1.00 40.31 C ATOM 39 CE LYS A 4 16.267 -1.649 -0.909 1.00 32.44 C ATOM 40 NZ LYS A 4 16.900 -1.113 0.328 1.00 52.10 N ATOM 0 H LYS A 4 11.285 -1.098 -1.611 1.00 40.23 H new ATOM 0 HA LYS A 4 11.615 -1.612 -4.371 1.00 23.51 H new ATOM 0 HB2 LYS A 4 13.911 -1.339 -3.925 1.00 34.03 H new ATOM 0 HB3 LYS A 4 13.126 -0.329 -2.727 1.00 34.03 H new ATOM 0 HG2 LYS A 4 13.296 -2.629 -1.303 1.00 70.33 H new ATOM 0 HG3 LYS A 4 14.669 -2.858 -2.368 1.00 70.33 H new ATOM 0 HD2 LYS A 4 14.845 -0.165 -1.530 1.00 40.31 H new ATOM 0 HD3 LYS A 4 14.372 -1.052 -0.094 1.00 40.31 H new ATOM 0 HE2 LYS A 4 16.273 -2.739 -0.877 1.00 32.44 H new ATOM 0 HE3 LYS A 4 16.856 -1.352 -1.777 1.00 32.44 H new ATOM 0 HZ1 LYS A 4 17.873 -1.473 0.404 1.00 52.10 H new ATOM 0 HZ2 LYS A 4 16.917 -0.074 0.287 1.00 52.10 H new ATOM 0 HZ3 LYS A 4 16.352 -1.417 1.158 1.00 52.10 H new ATOM 54 N ASN A 5 12.145 -4.021 -4.700 1.00 13.34 N ATOM 55 CA ASN A 5 12.276 -5.457 -4.914 1.00 33.45 C ATOM 56 C ASN A 5 11.036 -6.196 -4.418 1.00 62.44 C ATOM 57 O ASN A 5 11.057 -7.414 -4.242 1.00 61.14 O ATOM 58 CB ASN A 5 13.520 -5.989 -4.199 1.00 33.11 C ATOM 59 CG ASN A 5 14.749 -5.969 -5.086 1.00 44.52 C ATOM 60 OD1 ASN A 5 14.940 -5.047 -5.881 1.00 20.55 O ATOM 61 ND2 ASN A 5 15.591 -6.987 -4.955 1.00 33.53 N ATOM 0 H ASN A 5 12.121 -3.467 -5.556 1.00 13.34 H new ATOM 0 HA ASN A 5 12.378 -5.632 -5.985 1.00 33.45 H new ATOM 0 HB2 ASN A 5 13.708 -5.389 -3.308 1.00 33.11 H new ATOM 0 HB3 ASN A 5 13.334 -7.009 -3.863 1.00 33.11 H new ATOM 0 HD21 ASN A 5 16.436 -7.027 -5.525 1.00 33.53 H new ATOM 0 HD22 ASN A 5 15.393 -7.729 -4.284 1.00 33.53 H new ATOM 68 N GLU A 6 9.958 -5.451 -4.196 1.00 44.44 N ATOM 69 CA GLU A 6 8.710 -6.036 -3.721 1.00 41.44 C ATOM 70 C GLU A 6 7.727 -6.229 -4.873 1.00 23.34 C ATOM 71 O GLU A 6 7.732 -5.469 -5.841 1.00 35.01 O ATOM 72 CB GLU A 6 8.082 -5.148 -2.644 1.00 64.34 C ATOM 73 CG GLU A 6 8.920 -5.039 -1.381 1.00 70.43 C ATOM 74 CD GLU A 6 8.837 -6.283 -0.517 1.00 52.41 C ATOM 75 OE1 GLU A 6 7.782 -6.494 0.118 1.00 50.35 O ATOM 76 OE2 GLU A 6 9.826 -7.044 -0.475 1.00 55.01 O ATOM 0 H GLU A 6 9.924 -4.441 -4.337 1.00 44.44 H new ATOM 0 HA GLU A 6 8.936 -7.012 -3.291 1.00 41.44 H new ATOM 0 HB2 GLU A 6 7.926 -4.150 -3.053 1.00 64.34 H new ATOM 0 HB3 GLU A 6 7.100 -5.544 -2.385 1.00 64.34 H new ATOM 0 HG2 GLU A 6 9.960 -4.859 -1.654 1.00 70.43 H new ATOM 0 HG3 GLU A 6 8.588 -4.177 -0.803 1.00 70.43 H new ATOM 83 N ARG A 7 6.887 -7.253 -4.759 1.00 52.44 N ATOM 84 CA ARG A 7 5.900 -7.548 -5.791 1.00 34.03 C ATOM 85 C ARG A 7 4.792 -6.499 -5.799 1.00 53.24 C ATOM 86 O ARG A 7 4.358 -6.029 -4.747 1.00 22.43 O ATOM 87 CB ARG A 7 5.299 -8.937 -5.569 1.00 21.42 C ATOM 88 CG ARG A 7 4.104 -9.234 -6.461 1.00 25.15 C ATOM 89 CD ARG A 7 3.866 -10.730 -6.593 1.00 62.21 C ATOM 90 NE ARG A 7 2.624 -11.146 -5.947 1.00 50.14 N ATOM 91 CZ ARG A 7 1.422 -10.971 -6.485 1.00 70.12 C ATOM 92 NH1 ARG A 7 1.301 -10.392 -7.672 1.00 12.13 N ATOM 93 NH2 ARG A 7 0.338 -11.377 -5.836 1.00 40.51 N ATOM 0 H ARG A 7 6.870 -7.891 -3.964 1.00 52.44 H new ATOM 0 HA ARG A 7 6.404 -7.527 -6.757 1.00 34.03 H new ATOM 0 HB2 ARG A 7 6.068 -9.689 -5.745 1.00 21.42 H new ATOM 0 HB3 ARG A 7 4.995 -9.030 -4.526 1.00 21.42 H new ATOM 0 HG2 ARG A 7 3.214 -8.758 -6.049 1.00 25.15 H new ATOM 0 HG3 ARG A 7 4.269 -8.802 -7.448 1.00 25.15 H new ATOM 0 HD2 ARG A 7 3.834 -11.000 -7.649 1.00 62.21 H new ATOM 0 HD3 ARG A 7 4.703 -11.271 -6.151 1.00 62.21 H new ATOM 0 HE ARG A 7 2.683 -11.595 -5.033 1.00 50.14 H new ATOM 0 HH11 ARG A 7 2.132 -10.080 -8.174 1.00 12.13 H new ATOM 0 HH12 ARG A 7 0.377 -10.259 -8.083 1.00 12.13 H new ATOM 0 HH21 ARG A 7 0.427 -11.824 -4.923 1.00 40.51 H new ATOM 0 HH22 ARG A 7 -0.585 -11.242 -6.250 1.00 40.51 H new ATOM 107 N CYS A 8 4.338 -6.135 -6.994 1.00 50.31 N ATOM 108 CA CYS A 8 3.282 -5.141 -7.141 1.00 52.31 C ATOM 109 C CYS A 8 2.295 -5.553 -8.230 1.00 0.51 C ATOM 110 O CYS A 8 2.499 -6.548 -8.923 1.00 30.20 O ATOM 111 CB CYS A 8 3.882 -3.773 -7.473 1.00 23.15 C ATOM 112 SG CYS A 8 5.041 -3.791 -8.878 1.00 54.44 S ATOM 0 H CYS A 8 4.685 -6.514 -7.875 1.00 50.31 H new ATOM 0 HA CYS A 8 2.746 -5.075 -6.194 1.00 52.31 H new ATOM 0 HB2 CYS A 8 3.073 -3.077 -7.692 1.00 23.15 H new ATOM 0 HB3 CYS A 8 4.400 -3.392 -6.593 1.00 23.15 H new ATOM 117 N GLY A 9 1.224 -4.778 -8.374 1.00 50.22 N ATOM 118 CA GLY A 9 0.222 -5.078 -9.380 1.00 14.32 C ATOM 119 C GLY A 9 0.236 -4.086 -10.526 1.00 54.01 C ATOM 120 O GLY A 9 0.883 -3.043 -10.445 1.00 61.14 O ATOM 0 H GLY A 9 1.033 -3.948 -7.812 1.00 50.22 H new ATOM 0 HA2 GLY A 9 0.392 -6.081 -9.770 1.00 14.32 H new ATOM 0 HA3 GLY A 9 -0.765 -5.079 -8.917 1.00 14.32 H new ATOM 124 N ASN A 10 -0.480 -4.412 -11.598 1.00 22.43 N ATOM 125 CA ASN A 10 -0.545 -3.543 -12.767 1.00 12.02 C ATOM 126 C ASN A 10 -1.723 -3.920 -13.660 1.00 71.31 C ATOM 127 O ASN A 10 -1.716 -4.969 -14.303 1.00 73.24 O ATOM 128 CB ASN A 10 0.759 -3.624 -13.562 1.00 62.44 C ATOM 129 CG ASN A 10 0.835 -2.578 -14.657 1.00 1.50 C ATOM 130 OD1 ASN A 10 -0.189 -2.104 -15.150 1.00 4.50 O ATOM 131 ND2 ASN A 10 2.052 -2.212 -15.042 1.00 62.15 N ATOM 0 H ASN A 10 -1.023 -5.271 -11.681 1.00 22.43 H new ATOM 0 HA ASN A 10 -0.688 -2.519 -12.420 1.00 12.02 H new ATOM 0 HB2 ASN A 10 1.603 -3.498 -12.884 1.00 62.44 H new ATOM 0 HB3 ASN A 10 0.851 -4.616 -14.004 1.00 62.44 H new ATOM 0 HD21 ASN A 10 2.166 -1.511 -15.774 1.00 62.15 H new ATOM 0 HD22 ASN A 10 2.873 -2.632 -14.605 1.00 62.15 H new ATOM 138 N ALA A 11 -2.733 -3.057 -13.694 1.00 41.03 N ATOM 139 CA ALA A 11 -3.917 -3.298 -14.510 1.00 45.13 C ATOM 140 C ALA A 11 -3.546 -3.456 -15.981 1.00 74.31 C ATOM 141 O ALA A 11 -4.161 -4.240 -16.706 1.00 20.44 O ATOM 142 CB ALA A 11 -4.918 -2.166 -14.335 1.00 2.30 C ATOM 0 H ALA A 11 -2.755 -2.185 -13.166 1.00 41.03 H new ATOM 0 HA ALA A 11 -4.376 -4.228 -14.175 1.00 45.13 H new ATOM 0 HB1 ALA A 11 -5.797 -2.359 -14.950 1.00 2.30 H new ATOM 0 HB2 ALA A 11 -5.215 -2.101 -13.288 1.00 2.30 H new ATOM 0 HB3 ALA A 11 -4.461 -1.225 -14.641 1.00 2.30 H new ATOM 148 N LEU A 12 -2.540 -2.707 -16.417 1.00 24.32 N ATOM 149 CA LEU A 12 -2.088 -2.764 -17.803 1.00 23.23 C ATOM 150 C LEU A 12 -1.601 -4.165 -18.160 1.00 35.11 C ATOM 151 O LEU A 12 -1.593 -4.551 -19.329 1.00 44.11 O ATOM 152 CB LEU A 12 -0.968 -1.748 -18.037 1.00 32.41 C ATOM 153 CG LEU A 12 -0.705 -1.364 -19.493 1.00 43.41 C ATOM 154 CD1 LEU A 12 -1.514 -0.134 -19.875 1.00 74.33 C ATOM 155 CD2 LEU A 12 0.780 -1.118 -19.720 1.00 31.33 C ATOM 0 H LEU A 12 -2.021 -2.053 -15.831 1.00 24.32 H new ATOM 0 HA LEU A 12 -2.934 -2.518 -18.445 1.00 23.23 H new ATOM 0 HB2 LEU A 12 -1.205 -0.841 -17.480 1.00 32.41 H new ATOM 0 HB3 LEU A 12 -0.046 -2.150 -17.616 1.00 32.41 H new ATOM 0 HG LEU A 12 -1.018 -2.192 -20.129 1.00 43.41 H new ATOM 0 HD11 LEU A 12 -1.314 0.125 -20.915 1.00 74.33 H new ATOM 0 HD12 LEU A 12 -2.576 -0.344 -19.751 1.00 74.33 H new ATOM 0 HD13 LEU A 12 -1.232 0.701 -19.233 1.00 74.33 H new ATOM 0 HD21 LEU A 12 0.949 -0.846 -20.762 1.00 31.33 H new ATOM 0 HD22 LEU A 12 1.117 -0.308 -19.074 1.00 31.33 H new ATOM 0 HD23 LEU A 12 1.339 -2.024 -19.487 1.00 31.33 H new ATOM 167 N TYR A 13 -1.200 -4.923 -17.145 1.00 42.34 N ATOM 168 CA TYR A 13 -0.712 -6.281 -17.352 1.00 72.22 C ATOM 169 C TYR A 13 -1.723 -7.306 -16.847 1.00 55.23 C ATOM 170 O TYR A 13 -1.371 -8.444 -16.542 1.00 33.31 O ATOM 171 CB TYR A 13 0.628 -6.478 -16.642 1.00 0.03 C ATOM 172 CG TYR A 13 1.825 -6.157 -17.507 1.00 43.44 C ATOM 173 CD1 TYR A 13 2.289 -4.853 -17.629 1.00 45.24 C ATOM 174 CD2 TYR A 13 2.493 -7.157 -18.203 1.00 20.43 C ATOM 175 CE1 TYR A 13 3.382 -4.555 -18.420 1.00 4.31 C ATOM 176 CE2 TYR A 13 3.588 -6.869 -18.994 1.00 52.23 C ATOM 177 CZ TYR A 13 4.028 -5.566 -19.100 1.00 43.01 C ATOM 178 OH TYR A 13 5.118 -5.273 -19.887 1.00 63.44 O ATOM 0 H TYR A 13 -1.203 -4.620 -16.171 1.00 42.34 H new ATOM 0 HA TYR A 13 -0.574 -6.431 -18.423 1.00 72.22 H new ATOM 0 HB2 TYR A 13 0.654 -5.849 -15.752 1.00 0.03 H new ATOM 0 HB3 TYR A 13 0.702 -7.512 -16.304 1.00 0.03 H new ATOM 0 HD1 TYR A 13 1.787 -4.059 -17.097 1.00 45.24 H new ATOM 0 HD2 TYR A 13 2.150 -8.178 -18.124 1.00 20.43 H new ATOM 0 HE1 TYR A 13 3.729 -3.536 -18.505 1.00 4.31 H new ATOM 0 HE2 TYR A 13 4.097 -7.659 -19.526 1.00 52.23 H new ATOM 0 HH TYR A 13 5.457 -6.097 -20.295 1.00 63.44 H new ATOM 188 N GLY A 14 -2.984 -6.892 -16.763 1.00 52.41 N ATOM 189 CA GLY A 14 -4.029 -7.784 -16.296 1.00 24.24 C ATOM 190 C GLY A 14 -3.715 -8.383 -14.939 1.00 14.34 C ATOM 191 O GLY A 14 -4.190 -9.469 -14.605 1.00 72.14 O ATOM 0 H GLY A 14 -3.300 -5.954 -17.010 1.00 52.41 H new ATOM 0 HA2 GLY A 14 -4.971 -7.238 -16.240 1.00 24.24 H new ATOM 0 HA3 GLY A 14 -4.169 -8.586 -17.021 1.00 24.24 H new ATOM 195 N THR A 15 -2.912 -7.674 -14.152 1.00 3.40 N ATOM 196 CA THR A 15 -2.533 -8.142 -12.825 1.00 21.11 C ATOM 197 C THR A 15 -2.972 -7.157 -11.748 1.00 4.51 C ATOM 198 O THR A 15 -2.739 -5.953 -11.861 1.00 3.21 O ATOM 199 CB THR A 15 -1.011 -8.358 -12.718 1.00 55.14 C ATOM 200 OG1 THR A 15 -0.325 -7.444 -13.581 1.00 54.11 O ATOM 201 CG2 THR A 15 -0.640 -9.786 -13.087 1.00 34.53 C ATOM 0 H THR A 15 -2.511 -6.773 -14.411 1.00 3.40 H new ATOM 0 HA THR A 15 -3.039 -9.095 -12.670 1.00 21.11 H new ATOM 0 HB THR A 15 -0.712 -8.177 -11.686 1.00 55.14 H new ATOM 0 HG1 THR A 15 -0.775 -6.574 -13.560 1.00 54.11 H new ATOM 0 HG21 THR A 15 0.439 -9.915 -13.004 1.00 34.53 H new ATOM 0 HG22 THR A 15 -1.141 -10.478 -12.411 1.00 34.53 H new ATOM 0 HG23 THR A 15 -0.952 -9.990 -14.111 1.00 34.53 H new ATOM 209 N LYS A 16 -3.607 -7.674 -10.702 1.00 74.24 N ATOM 210 CA LYS A 16 -4.078 -6.840 -9.603 1.00 25.35 C ATOM 211 C LYS A 16 -3.100 -6.881 -8.432 1.00 60.23 C ATOM 212 O LYS A 16 -2.588 -7.941 -8.076 1.00 25.32 O ATOM 213 CB LYS A 16 -5.462 -7.302 -9.141 1.00 3.01 C ATOM 214 CG LYS A 16 -6.575 -6.951 -10.113 1.00 32.43 C ATOM 215 CD LYS A 16 -7.626 -6.069 -9.461 1.00 54.42 C ATOM 216 CE LYS A 16 -8.586 -5.491 -10.491 1.00 65.50 C ATOM 217 NZ LYS A 16 -9.957 -6.053 -10.347 1.00 54.40 N ATOM 0 H LYS A 16 -3.808 -8.668 -10.592 1.00 74.24 H new ATOM 0 HA LYS A 16 -4.146 -5.813 -9.962 1.00 25.35 H new ATOM 0 HB2 LYS A 16 -5.445 -8.382 -8.995 1.00 3.01 H new ATOM 0 HB3 LYS A 16 -5.681 -6.853 -8.172 1.00 3.01 H new ATOM 0 HG2 LYS A 16 -6.155 -6.439 -10.979 1.00 32.43 H new ATOM 0 HG3 LYS A 16 -7.042 -7.866 -10.479 1.00 32.43 H new ATOM 0 HD2 LYS A 16 -8.185 -6.649 -8.727 1.00 54.42 H new ATOM 0 HD3 LYS A 16 -7.138 -5.257 -8.921 1.00 54.42 H new ATOM 0 HE2 LYS A 16 -8.625 -4.407 -10.384 1.00 65.50 H new ATOM 0 HE3 LYS A 16 -8.212 -5.699 -11.493 1.00 65.50 H new ATOM 0 HZ1 LYS A 16 -10.581 -5.635 -11.066 1.00 54.40 H new ATOM 0 HZ2 LYS A 16 -9.924 -7.085 -10.475 1.00 54.40 H new ATOM 0 HZ3 LYS A 16 -10.325 -5.833 -9.399 1.00 54.40 H new ATOM 231 N GLY A 17 -2.847 -5.719 -7.837 1.00 70.32 N ATOM 232 CA GLY A 17 -1.933 -5.645 -6.713 1.00 23.43 C ATOM 233 C GLY A 17 -1.598 -4.217 -6.331 1.00 21.35 C ATOM 234 O GLY A 17 -2.020 -3.262 -6.983 1.00 63.31 O ATOM 0 H GLY A 17 -3.259 -4.828 -8.114 1.00 70.32 H new ATOM 0 HA2 GLY A 17 -2.375 -6.153 -5.856 1.00 23.43 H new ATOM 0 HA3 GLY A 17 -1.014 -6.177 -6.960 1.00 23.43 H new ATOM 238 N PRO A 18 -0.823 -4.057 -5.248 1.00 0.54 N ATOM 239 CA PRO A 18 -0.416 -2.738 -4.754 1.00 42.53 C ATOM 240 C PRO A 18 0.576 -2.051 -5.687 1.00 1.30 C ATOM 241 O PRO A 18 1.135 -2.678 -6.585 1.00 65.41 O ATOM 242 CB PRO A 18 0.244 -3.050 -3.409 1.00 32.12 C ATOM 243 CG PRO A 18 0.714 -4.458 -3.536 1.00 3.14 C ATOM 244 CD PRO A 18 -0.284 -5.150 -4.422 1.00 32.14 C ATOM 0 HA PRO A 18 -1.260 -2.052 -4.681 1.00 42.53 H new ATOM 0 HB2 PRO A 18 1.074 -2.372 -3.208 1.00 32.12 H new ATOM 0 HB3 PRO A 18 -0.463 -2.941 -2.586 1.00 32.12 H new ATOM 0 HG2 PRO A 18 1.714 -4.498 -3.969 1.00 3.14 H new ATOM 0 HG3 PRO A 18 0.770 -4.940 -2.560 1.00 3.14 H new ATOM 0 HD2 PRO A 18 0.187 -5.920 -5.033 1.00 32.14 H new ATOM 0 HD3 PRO A 18 -1.067 -5.638 -3.841 1.00 32.14 H new ATOM 252 N GLY A 19 0.790 -0.757 -5.467 1.00 51.12 N ATOM 253 CA GLY A 19 1.715 -0.007 -6.296 1.00 50.43 C ATOM 254 C GLY A 19 3.130 -0.032 -5.754 1.00 44.25 C ATOM 255 O GLY A 19 3.614 -1.073 -5.308 1.00 41.35 O ATOM 0 H GLY A 19 0.339 -0.215 -4.730 1.00 51.12 H new ATOM 0 HA2 GLY A 19 1.709 -0.418 -7.306 1.00 50.43 H new ATOM 0 HA3 GLY A 19 1.376 1.026 -6.370 1.00 50.43 H new ATOM 259 N CYS A 20 3.798 1.117 -5.794 1.00 71.50 N ATOM 260 CA CYS A 20 5.167 1.223 -5.305 1.00 64.25 C ATOM 261 C CYS A 20 5.424 2.601 -4.702 1.00 22.41 C ATOM 262 O CYS A 20 5.134 3.625 -5.320 1.00 0.41 O ATOM 263 CB CYS A 20 6.158 0.959 -6.441 1.00 61.40 C ATOM 264 SG CYS A 20 6.002 -0.692 -7.195 1.00 22.53 S ATOM 0 H CYS A 20 3.413 1.987 -6.160 1.00 71.50 H new ATOM 0 HA CYS A 20 5.308 0.473 -4.527 1.00 64.25 H new ATOM 0 HB2 CYS A 20 6.018 1.714 -7.214 1.00 61.40 H new ATOM 0 HB3 CYS A 20 7.172 1.078 -6.059 1.00 61.40 H new ATOM 269 N CYS A 21 5.970 2.617 -3.491 1.00 5.33 N ATOM 270 CA CYS A 21 6.267 3.868 -2.802 1.00 71.41 C ATOM 271 C CYS A 21 7.429 4.595 -3.472 1.00 23.03 C ATOM 272 O CYS A 21 7.452 5.823 -3.536 1.00 54.30 O ATOM 273 CB CYS A 21 6.598 3.599 -1.333 1.00 33.23 C ATOM 274 SG CYS A 21 5.417 2.492 -0.495 1.00 44.52 S ATOM 0 H CYS A 21 6.216 1.778 -2.966 1.00 5.33 H new ATOM 0 HA CYS A 21 5.383 4.504 -2.858 1.00 71.41 H new ATOM 0 HB2 CYS A 21 7.595 3.163 -1.270 1.00 33.23 H new ATOM 0 HB3 CYS A 21 6.631 4.549 -0.799 1.00 33.23 H new ATOM 279 N ASN A 22 8.393 3.827 -3.969 1.00 61.30 N ATOM 280 CA ASN A 22 9.559 4.398 -4.634 1.00 21.53 C ATOM 281 C ASN A 22 10.111 3.438 -5.683 1.00 62.41 C ATOM 282 O ASN A 22 10.831 2.494 -5.359 1.00 42.21 O ATOM 283 CB ASN A 22 10.645 4.729 -3.608 1.00 40.32 C ATOM 284 CG ASN A 22 10.823 3.630 -2.579 1.00 5.01 C ATOM 285 OD1 ASN A 22 10.452 2.480 -2.812 1.00 71.30 O ATOM 286 ND2 ASN A 22 11.395 3.980 -1.432 1.00 55.43 N ATOM 0 H ASN A 22 8.390 2.808 -3.924 1.00 61.30 H new ATOM 0 HA ASN A 22 9.249 5.315 -5.134 1.00 21.53 H new ATOM 0 HB2 ASN A 22 11.590 4.896 -4.125 1.00 40.32 H new ATOM 0 HB3 ASN A 22 10.390 5.660 -3.101 1.00 40.32 H new ATOM 0 HD21 ASN A 22 11.542 3.283 -0.702 1.00 55.43 H new ATOM 0 HD22 ASN A 22 11.687 4.946 -1.282 1.00 55.43 H new ATOM 293 N GLY A 23 9.768 3.686 -6.944 1.00 3.24 N ATOM 294 CA GLY A 23 10.238 2.836 -8.022 1.00 5.13 C ATOM 295 C GLY A 23 9.116 2.384 -8.935 1.00 44.32 C ATOM 296 O GLY A 23 7.970 2.255 -8.506 1.00 54.30 O ATOM 0 H GLY A 23 9.173 4.461 -7.238 1.00 3.24 H new ATOM 0 HA2 GLY A 23 10.983 3.375 -8.607 1.00 5.13 H new ATOM 0 HA3 GLY A 23 10.734 1.962 -7.601 1.00 5.13 H new ATOM 300 N LYS A 24 9.446 2.144 -10.200 1.00 14.31 N ATOM 301 CA LYS A 24 8.458 1.705 -11.178 1.00 34.30 C ATOM 302 C LYS A 24 8.333 0.184 -11.179 1.00 55.55 C ATOM 303 O LYS A 24 9.309 -0.529 -10.947 1.00 33.24 O ATOM 304 CB LYS A 24 8.839 2.197 -12.576 1.00 3.02 C ATOM 305 CG LYS A 24 7.648 2.402 -13.495 1.00 73.20 C ATOM 306 CD LYS A 24 7.831 3.622 -14.382 1.00 33.01 C ATOM 307 CE LYS A 24 6.732 3.719 -15.430 1.00 4.34 C ATOM 308 NZ LYS A 24 6.321 5.130 -15.673 1.00 22.32 N ATOM 0 H LYS A 24 10.390 2.246 -10.572 1.00 14.31 H new ATOM 0 HA LYS A 24 7.494 2.132 -10.900 1.00 34.30 H new ATOM 0 HB2 LYS A 24 9.383 3.137 -12.485 1.00 3.02 H new ATOM 0 HB3 LYS A 24 9.519 1.478 -13.032 1.00 3.02 H new ATOM 0 HG2 LYS A 24 7.510 1.517 -14.116 1.00 73.20 H new ATOM 0 HG3 LYS A 24 6.743 2.517 -12.899 1.00 73.20 H new ATOM 0 HD2 LYS A 24 7.831 4.523 -13.768 1.00 33.01 H new ATOM 0 HD3 LYS A 24 8.802 3.573 -14.875 1.00 33.01 H new ATOM 0 HE2 LYS A 24 7.080 3.276 -16.363 1.00 4.34 H new ATOM 0 HE3 LYS A 24 5.868 3.140 -15.105 1.00 4.34 H new ATOM 0 HZ1 LYS A 24 5.571 5.154 -16.393 1.00 22.32 H new ATOM 0 HZ2 LYS A 24 5.965 5.545 -14.788 1.00 22.32 H new ATOM 0 HZ3 LYS A 24 7.140 5.677 -16.008 1.00 22.32 H new ATOM 322 N CYS A 25 7.126 -0.305 -11.445 1.00 21.13 N ATOM 323 CA CYS A 25 6.873 -1.740 -11.478 1.00 21.51 C ATOM 324 C CYS A 25 7.504 -2.376 -12.714 1.00 14.51 C ATOM 325 O CYS A 25 7.233 -1.964 -13.842 1.00 51.44 O ATOM 326 CB CYS A 25 5.368 -2.015 -11.462 1.00 10.23 C ATOM 327 SG CYS A 25 4.634 -2.037 -9.794 1.00 41.45 S ATOM 0 H CYS A 25 6.308 0.272 -11.641 1.00 21.13 H new ATOM 0 HA CYS A 25 7.326 -2.183 -10.591 1.00 21.51 H new ATOM 0 HB2 CYS A 25 4.864 -1.255 -12.059 1.00 10.23 H new ATOM 0 HB3 CYS A 25 5.180 -2.975 -11.943 1.00 10.23 H new ATOM 332 N ILE A 26 8.345 -3.380 -12.492 1.00 53.03 N ATOM 333 CA ILE A 26 9.012 -4.072 -13.587 1.00 63.55 C ATOM 334 C ILE A 26 8.269 -5.349 -13.965 1.00 73.12 C ATOM 335 O ILE A 26 8.569 -6.429 -13.457 1.00 22.55 O ATOM 336 CB ILE A 26 10.467 -4.427 -13.226 1.00 12.10 C ATOM 337 CG1 ILE A 26 11.266 -3.156 -12.929 1.00 73.23 C ATOM 338 CG2 ILE A 26 11.116 -5.216 -14.353 1.00 54.25 C ATOM 339 CD1 ILE A 26 11.300 -2.180 -14.085 1.00 32.34 C ATOM 0 H ILE A 26 8.581 -3.732 -11.564 1.00 53.03 H new ATOM 0 HA ILE A 26 9.013 -3.389 -14.437 1.00 63.55 H new ATOM 0 HB ILE A 26 10.462 -5.049 -12.331 1.00 12.10 H new ATOM 0 HG12 ILE A 26 10.836 -2.661 -12.059 1.00 73.23 H new ATOM 0 HG13 ILE A 26 12.287 -3.432 -12.666 1.00 73.23 H new ATOM 0 HG21 ILE A 26 12.144 -5.459 -14.082 1.00 54.25 H new ATOM 0 HG22 ILE A 26 10.558 -6.137 -14.521 1.00 54.25 H new ATOM 0 HG23 ILE A 26 11.113 -4.618 -15.264 1.00 54.25 H new ATOM 0 HD11 ILE A 26 11.883 -1.303 -13.804 1.00 32.34 H new ATOM 0 HD12 ILE A 26 11.758 -2.658 -14.951 1.00 32.34 H new ATOM 0 HD13 ILE A 26 10.284 -1.875 -14.334 1.00 32.34 H new ATOM 351 N CYS A 27 7.297 -5.218 -14.862 1.00 41.12 N ATOM 352 CA CYS A 27 6.510 -6.360 -15.311 1.00 23.34 C ATOM 353 C CYS A 27 7.247 -7.134 -16.400 1.00 52.14 C ATOM 354 O CYS A 27 7.473 -6.620 -17.496 1.00 2.21 O ATOM 355 CB CYS A 27 5.149 -5.896 -15.831 1.00 53.42 C ATOM 356 SG CYS A 27 4.033 -5.267 -14.536 1.00 15.00 S ATOM 0 H CYS A 27 7.036 -4.331 -15.293 1.00 41.12 H new ATOM 0 HA CYS A 27 6.358 -7.022 -14.459 1.00 23.34 H new ATOM 0 HB2 CYS A 27 5.303 -5.114 -16.574 1.00 53.42 H new ATOM 0 HB3 CYS A 27 4.664 -6.728 -16.341 1.00 53.42 H new ATOM 361 N ARG A 28 7.618 -8.372 -16.092 1.00 35.25 N ATOM 362 CA ARG A 28 8.329 -9.217 -17.044 1.00 10.44 C ATOM 363 C ARG A 28 7.438 -10.355 -17.532 1.00 50.25 C ATOM 364 O ARG A 28 6.499 -10.761 -16.848 1.00 34.34 O ATOM 365 CB ARG A 28 9.597 -9.786 -16.405 1.00 0.24 C ATOM 366 CG ARG A 28 10.439 -10.618 -17.358 1.00 51.32 C ATOM 367 CD ARG A 28 10.864 -9.810 -18.575 1.00 24.54 C ATOM 368 NE ARG A 28 12.315 -9.793 -18.740 1.00 63.51 N ATOM 369 CZ ARG A 28 13.122 -8.980 -18.068 1.00 22.23 C ATOM 370 NH1 ARG A 28 12.622 -8.123 -17.189 1.00 2.42 N ATOM 371 NH2 ARG A 28 14.432 -9.024 -18.273 1.00 63.24 N ATOM 0 H ARG A 28 7.438 -8.813 -15.190 1.00 35.25 H new ATOM 0 HA ARG A 28 8.606 -8.603 -17.901 1.00 10.44 H new ATOM 0 HB2 ARG A 28 10.202 -8.963 -16.023 1.00 0.24 H new ATOM 0 HB3 ARG A 28 9.318 -10.401 -15.549 1.00 0.24 H new ATOM 0 HG2 ARG A 28 11.323 -10.986 -16.838 1.00 51.32 H new ATOM 0 HG3 ARG A 28 9.871 -11.491 -17.680 1.00 51.32 H new ATOM 0 HD2 ARG A 28 10.402 -10.230 -19.469 1.00 24.54 H new ATOM 0 HD3 ARG A 28 10.498 -8.788 -18.478 1.00 24.54 H new ATOM 0 HE ARG A 28 12.732 -10.441 -19.408 1.00 63.51 H new ATOM 0 HH11 ARG A 28 11.616 -8.087 -17.028 1.00 2.42 H new ATOM 0 HH12 ARG A 28 13.244 -7.500 -16.674 1.00 2.42 H new ATOM 0 HH21 ARG A 28 14.821 -9.683 -18.948 1.00 63.24 H new ATOM 0 HH22 ARG A 28 15.050 -8.399 -17.756 1.00 63.24 H new ATOM 385 N THR A 29 7.739 -10.866 -18.723 1.00 14.45 N ATOM 386 CA THR A 29 6.965 -11.955 -19.304 1.00 71.12 C ATOM 387 C THR A 29 7.847 -12.864 -20.152 1.00 71.15 C ATOM 388 O THR A 29 8.196 -12.527 -21.284 1.00 71.50 O ATOM 389 CB THR A 29 5.810 -11.422 -20.173 1.00 62.44 C ATOM 390 OG1 THR A 29 5.361 -10.159 -19.671 1.00 44.10 O ATOM 391 CG2 THR A 29 4.650 -12.406 -20.194 1.00 62.55 C ATOM 0 H THR A 29 8.513 -10.542 -19.303 1.00 14.45 H new ATOM 0 HA THR A 29 6.551 -12.527 -18.474 1.00 71.12 H new ATOM 0 HB THR A 29 6.179 -11.297 -21.191 1.00 62.44 H new ATOM 0 HG1 THR A 29 4.628 -9.827 -20.230 1.00 44.10 H new ATOM 0 HG21 THR A 29 3.846 -12.008 -20.814 1.00 62.55 H new ATOM 0 HG22 THR A 29 4.988 -13.358 -20.604 1.00 62.55 H new ATOM 0 HG23 THR A 29 4.284 -12.558 -19.179 1.00 62.55 H new ATOM 399 N VAL A 30 8.204 -14.019 -19.599 1.00 41.31 N ATOM 400 CA VAL A 30 9.044 -14.978 -20.306 1.00 44.21 C ATOM 401 C VAL A 30 8.825 -16.392 -19.781 1.00 65.20 C ATOM 402 O VAL A 30 8.635 -16.615 -18.585 1.00 43.41 O ATOM 403 CB VAL A 30 10.537 -14.619 -20.176 1.00 73.15 C ATOM 404 CG1 VAL A 30 10.891 -13.465 -21.102 1.00 61.42 C ATOM 405 CG2 VAL A 30 10.879 -14.280 -18.734 1.00 24.34 C ATOM 0 H VAL A 30 7.924 -14.313 -18.663 1.00 41.31 H new ATOM 0 HA VAL A 30 8.758 -14.936 -21.357 1.00 44.21 H new ATOM 0 HB VAL A 30 11.129 -15.485 -20.472 1.00 73.15 H new ATOM 0 HG11 VAL A 30 11.949 -13.225 -20.997 1.00 61.42 H new ATOM 0 HG12 VAL A 30 10.684 -13.750 -22.134 1.00 61.42 H new ATOM 0 HG13 VAL A 30 10.293 -12.592 -20.840 1.00 61.42 H new ATOM 0 HG21 VAL A 30 11.937 -14.029 -18.660 1.00 24.34 H new ATOM 0 HG22 VAL A 30 10.281 -13.429 -18.409 1.00 24.34 H new ATOM 0 HG23 VAL A 30 10.665 -15.139 -18.098 1.00 24.34 H new ATOM 415 N PRO A 31 8.853 -17.373 -20.695 1.00 71.50 N ATOM 416 CA PRO A 31 8.660 -18.785 -20.348 1.00 3.55 C ATOM 417 C PRO A 31 9.514 -19.210 -19.158 1.00 20.40 C ATOM 418 O PRO A 31 9.149 -20.121 -18.414 1.00 70.03 O ATOM 419 CB PRO A 31 9.100 -19.525 -21.613 1.00 54.33 C ATOM 420 CG PRO A 31 8.882 -18.549 -22.718 1.00 11.24 C ATOM 421 CD PRO A 31 9.075 -17.181 -22.138 1.00 75.10 C ATOM 0 HA PRO A 31 7.633 -18.995 -20.051 1.00 3.55 H new ATOM 0 HB2 PRO A 31 10.146 -19.827 -21.552 1.00 54.33 H new ATOM 0 HB3 PRO A 31 8.515 -20.432 -21.765 1.00 54.33 H new ATOM 0 HG2 PRO A 31 9.585 -18.725 -23.533 1.00 11.24 H new ATOM 0 HG3 PRO A 31 7.880 -18.654 -23.133 1.00 11.24 H new ATOM 0 HD2 PRO A 31 10.075 -16.799 -22.341 1.00 75.10 H new ATOM 0 HD3 PRO A 31 8.369 -16.465 -22.559 1.00 75.10 H new ATOM 429 N ARG A 32 10.652 -18.546 -18.984 1.00 52.10 N ATOM 430 CA ARG A 32 11.558 -18.857 -17.885 1.00 14.42 C ATOM 431 C ARG A 32 10.990 -18.364 -16.557 1.00 31.53 C ATOM 432 O ARG A 32 11.449 -17.364 -16.005 1.00 61.11 O ATOM 433 CB ARG A 32 12.929 -18.224 -18.131 1.00 74.23 C ATOM 434 CG ARG A 32 14.070 -18.961 -17.450 1.00 4.42 C ATOM 435 CD ARG A 32 15.423 -18.470 -17.943 1.00 74.33 C ATOM 436 NE ARG A 32 15.824 -17.226 -17.293 1.00 40.45 N ATOM 437 CZ ARG A 32 16.791 -16.437 -17.749 1.00 64.41 C ATOM 438 NH1 ARG A 32 17.452 -16.763 -18.851 1.00 64.03 N ATOM 439 NH2 ARG A 32 17.099 -15.321 -17.102 1.00 52.50 N ATOM 0 H ARG A 32 10.968 -17.789 -19.590 1.00 52.10 H new ATOM 0 HA ARG A 32 11.669 -19.940 -17.834 1.00 14.42 H new ATOM 0 HB2 ARG A 32 13.118 -18.191 -19.204 1.00 74.23 H new ATOM 0 HB3 ARG A 32 12.912 -17.193 -17.779 1.00 74.23 H new ATOM 0 HG2 ARG A 32 14.002 -18.822 -16.371 1.00 4.42 H new ATOM 0 HG3 ARG A 32 13.979 -20.030 -17.640 1.00 4.42 H new ATOM 0 HD2 ARG A 32 16.176 -19.235 -17.757 1.00 74.33 H new ATOM 0 HD3 ARG A 32 15.383 -18.319 -19.022 1.00 74.33 H new ATOM 0 HE ARG A 32 15.335 -16.947 -16.442 1.00 40.45 H new ATOM 0 HH11 ARG A 32 17.219 -17.621 -19.351 1.00 64.03 H new ATOM 0 HH12 ARG A 32 18.194 -16.156 -19.199 1.00 64.03 H new ATOM 0 HH21 ARG A 32 16.593 -15.067 -16.253 1.00 52.50 H new ATOM 0 HH22 ARG A 32 17.842 -14.716 -17.453 1.00 52.50 H new ATOM 453 N LYS A 33 9.988 -19.074 -16.048 1.00 51.24 N ATOM 454 CA LYS A 33 9.357 -18.711 -14.785 1.00 72.00 C ATOM 455 C LYS A 33 9.029 -17.222 -14.748 1.00 51.25 C ATOM 456 O LYS A 33 9.230 -16.557 -13.733 1.00 40.22 O ATOM 457 CB LYS A 33 10.271 -19.072 -13.612 1.00 45.43 C ATOM 458 CG LYS A 33 10.297 -20.557 -13.295 1.00 43.14 C ATOM 459 CD LYS A 33 11.313 -20.878 -12.212 1.00 31.32 C ATOM 460 CE LYS A 33 10.972 -22.177 -11.496 1.00 44.53 C ATOM 461 NZ LYS A 33 11.933 -23.264 -11.833 1.00 55.21 N ATOM 0 H LYS A 33 9.596 -19.905 -16.492 1.00 51.24 H new ATOM 0 HA LYS A 33 8.426 -19.272 -14.699 1.00 72.00 H new ATOM 0 HB2 LYS A 33 11.284 -18.739 -13.836 1.00 45.43 H new ATOM 0 HB3 LYS A 33 9.945 -18.526 -12.727 1.00 45.43 H new ATOM 0 HG2 LYS A 33 9.307 -20.879 -12.973 1.00 43.14 H new ATOM 0 HG3 LYS A 33 10.537 -21.119 -14.198 1.00 43.14 H new ATOM 0 HD2 LYS A 33 12.306 -20.955 -12.654 1.00 31.32 H new ATOM 0 HD3 LYS A 33 11.348 -20.062 -11.491 1.00 31.32 H new ATOM 0 HE2 LYS A 33 10.976 -22.010 -10.419 1.00 44.53 H new ATOM 0 HE3 LYS A 33 9.963 -22.487 -11.767 1.00 44.53 H new ATOM 0 HZ1 LYS A 33 11.667 -24.132 -11.326 1.00 55.21 H new ATOM 0 HZ2 LYS A 33 11.911 -23.441 -12.858 1.00 55.21 H new ATOM 0 HZ3 LYS A 33 12.893 -22.979 -11.551 1.00 55.21 H new ATOM 475 N GLY A 34 8.521 -16.704 -15.863 1.00 62.42 N ATOM 476 CA GLY A 34 8.172 -15.298 -15.936 1.00 44.43 C ATOM 477 C GLY A 34 6.712 -15.079 -16.280 1.00 63.40 C ATOM 478 O GLY A 34 6.391 -14.398 -17.254 1.00 2.45 O ATOM 0 H GLY A 34 8.345 -17.234 -16.717 1.00 62.42 H new ATOM 0 HA2 GLY A 34 8.392 -14.822 -14.980 1.00 44.43 H new ATOM 0 HA3 GLY A 34 8.796 -14.811 -16.686 1.00 44.43 H new ATOM 482 N VAL A 35 5.824 -15.661 -15.480 1.00 62.10 N ATOM 483 CA VAL A 35 4.390 -15.527 -15.705 1.00 31.42 C ATOM 484 C VAL A 35 3.869 -14.204 -15.156 1.00 54.12 C ATOM 485 O VAL A 35 3.174 -14.172 -14.141 1.00 50.44 O ATOM 486 CB VAL A 35 3.609 -16.684 -15.052 1.00 43.14 C ATOM 487 CG1 VAL A 35 3.797 -17.969 -15.845 1.00 14.31 C ATOM 488 CG2 VAL A 35 4.045 -16.871 -13.607 1.00 35.31 C ATOM 0 H VAL A 35 6.073 -16.230 -14.671 1.00 62.10 H new ATOM 0 HA VAL A 35 4.235 -15.556 -16.783 1.00 31.42 H new ATOM 0 HB VAL A 35 2.548 -16.433 -15.058 1.00 43.14 H new ATOM 0 HG11 VAL A 35 3.238 -18.775 -15.369 1.00 14.31 H new ATOM 0 HG12 VAL A 35 3.432 -17.826 -16.862 1.00 14.31 H new ATOM 0 HG13 VAL A 35 4.855 -18.228 -15.873 1.00 14.31 H new ATOM 0 HG21 VAL A 35 3.484 -17.692 -13.161 1.00 35.31 H new ATOM 0 HG22 VAL A 35 5.110 -17.100 -13.575 1.00 35.31 H new ATOM 0 HG23 VAL A 35 3.854 -15.955 -13.048 1.00 35.31 H new ATOM 498 N ASN A 36 4.209 -13.113 -15.835 1.00 72.22 N ATOM 499 CA ASN A 36 3.775 -11.785 -15.416 1.00 20.43 C ATOM 500 C ASN A 36 4.403 -11.405 -14.078 1.00 61.23 C ATOM 501 O ASN A 36 3.701 -11.190 -13.090 1.00 64.40 O ATOM 502 CB ASN A 36 2.250 -11.735 -15.308 1.00 54.22 C ATOM 503 CG ASN A 36 1.694 -10.358 -15.617 1.00 13.04 C ATOM 504 OD1 ASN A 36 1.767 -9.448 -14.791 1.00 43.52 O ATOM 505 ND2 ASN A 36 1.133 -10.200 -16.810 1.00 63.11 N ATOM 0 H ASN A 36 4.784 -13.122 -16.678 1.00 72.22 H new ATOM 0 HA ASN A 36 4.103 -11.068 -16.169 1.00 20.43 H new ATOM 0 HB2 ASN A 36 1.816 -12.462 -15.995 1.00 54.22 H new ATOM 0 HB3 ASN A 36 1.950 -12.028 -14.302 1.00 54.22 H new ATOM 0 HD21 ASN A 36 0.740 -9.296 -17.073 1.00 63.11 H new ATOM 0 HD22 ASN A 36 1.095 -10.982 -17.463 1.00 63.11 H new ATOM 512 N SER A 37 5.730 -11.324 -14.056 1.00 14.44 N ATOM 513 CA SER A 37 6.453 -10.972 -12.839 1.00 62.42 C ATOM 514 C SER A 37 6.674 -9.465 -12.755 1.00 22.23 C ATOM 515 O SER A 37 7.560 -8.918 -13.413 1.00 15.34 O ATOM 516 CB SER A 37 7.798 -11.700 -12.793 1.00 2.04 C ATOM 517 OG SER A 37 7.677 -12.955 -12.146 1.00 73.34 O ATOM 0 H SER A 37 6.325 -11.497 -14.866 1.00 14.44 H new ATOM 0 HA SER A 37 5.851 -11.281 -11.985 1.00 62.42 H new ATOM 0 HB2 SER A 37 8.172 -11.845 -13.807 1.00 2.04 H new ATOM 0 HB3 SER A 37 8.530 -11.086 -12.268 1.00 2.04 H new ATOM 0 HG SER A 37 8.550 -13.401 -12.131 1.00 73.34 H new ATOM 523 N CYS A 38 5.863 -8.799 -11.940 1.00 32.42 N ATOM 524 CA CYS A 38 5.967 -7.356 -11.768 1.00 2.54 C ATOM 525 C CYS A 38 6.653 -7.013 -10.448 1.00 32.30 C ATOM 526 O CYS A 38 6.006 -6.933 -9.403 1.00 43.24 O ATOM 527 CB CYS A 38 4.579 -6.713 -11.816 1.00 24.54 C ATOM 528 SG CYS A 38 3.732 -6.892 -13.418 1.00 62.53 S ATOM 0 H CYS A 38 5.126 -9.237 -11.388 1.00 32.42 H new ATOM 0 HA CYS A 38 6.571 -6.961 -12.585 1.00 2.54 H new ATOM 0 HB2 CYS A 38 3.958 -7.156 -11.037 1.00 24.54 H new ATOM 0 HB3 CYS A 38 4.673 -5.652 -11.584 1.00 24.54 H new ATOM 533 N ARG A 39 7.965 -6.813 -10.504 1.00 44.41 N ATOM 534 CA ARG A 39 8.739 -6.480 -9.314 1.00 50.10 C ATOM 535 C ARG A 39 9.089 -4.995 -9.290 1.00 53.24 C ATOM 536 O ARG A 39 9.537 -4.436 -10.292 1.00 12.53 O ATOM 537 CB ARG A 39 10.018 -7.317 -9.261 1.00 3.01 C ATOM 538 CG ARG A 39 10.457 -7.670 -7.849 1.00 73.52 C ATOM 539 CD ARG A 39 10.048 -9.087 -7.477 1.00 62.33 C ATOM 540 NE ARG A 39 8.727 -9.430 -7.996 1.00 52.14 N ATOM 541 CZ ARG A 39 8.308 -10.678 -8.173 1.00 15.03 C ATOM 542 NH1 ARG A 39 9.102 -11.696 -7.873 1.00 32.32 N ATOM 543 NH2 ARG A 39 7.091 -10.909 -8.650 1.00 21.44 N ATOM 0 H ARG A 39 8.515 -6.876 -11.361 1.00 44.41 H new ATOM 0 HA ARG A 39 8.128 -6.706 -8.440 1.00 50.10 H new ATOM 0 HB2 ARG A 39 9.864 -8.237 -9.825 1.00 3.01 H new ATOM 0 HB3 ARG A 39 10.821 -6.770 -9.756 1.00 3.01 H new ATOM 0 HG2 ARG A 39 11.539 -7.569 -7.767 1.00 73.52 H new ATOM 0 HG3 ARG A 39 10.017 -6.966 -7.143 1.00 73.52 H new ATOM 0 HD2 ARG A 39 10.784 -9.791 -7.866 1.00 62.33 H new ATOM 0 HD3 ARG A 39 10.049 -9.192 -6.392 1.00 62.33 H new ATOM 0 HE ARG A 39 8.091 -8.669 -8.236 1.00 52.14 H new ATOM 0 HH11 ARG A 39 10.037 -11.522 -7.505 1.00 32.32 H new ATOM 0 HH12 ARG A 39 8.778 -12.653 -8.010 1.00 32.32 H new ATOM 0 HH21 ARG A 39 6.477 -10.128 -8.881 1.00 21.44 H new ATOM 0 HH22 ARG A 39 6.770 -11.868 -8.786 1.00 21.44 H new ATOM 557 N CYS A 40 8.880 -4.361 -8.141 1.00 63.40 N ATOM 558 CA CYS A 40 9.172 -2.941 -7.986 1.00 70.50 C ATOM 559 C CYS A 40 10.668 -2.675 -8.129 1.00 54.42 C ATOM 560 O CYS A 40 11.481 -3.226 -7.388 1.00 75.52 O ATOM 561 CB CYS A 40 8.682 -2.444 -6.624 1.00 61.55 C ATOM 562 SG CYS A 40 6.886 -2.149 -6.543 1.00 24.11 S ATOM 0 H CYS A 40 8.509 -4.809 -7.303 1.00 63.40 H new ATOM 0 HA CYS A 40 8.648 -2.399 -8.773 1.00 70.50 H new ATOM 0 HB2 CYS A 40 8.954 -3.175 -5.863 1.00 61.55 H new ATOM 0 HB3 CYS A 40 9.203 -1.519 -6.378 1.00 61.55 H new ATOM 567 N MET A 41 11.022 -1.824 -9.087 1.00 63.51 N ATOM 568 CA MET A 41 12.420 -1.483 -9.327 1.00 33.15 C ATOM 569 C MET A 41 12.551 -0.046 -9.822 1.00 23.51 C ATOM 570 O MET A 41 11.601 0.527 -10.355 1.00 75.22 O ATOM 571 CB MET A 41 13.034 -2.445 -10.345 1.00 45.45 C ATOM 572 CG MET A 41 14.325 -3.091 -9.869 1.00 43.23 C ATOM 573 SD MET A 41 15.203 -3.946 -11.192 1.00 33.51 S ATOM 574 CE MET A 41 16.629 -2.883 -11.395 1.00 42.34 C ATOM 0 H MET A 41 10.361 -1.358 -9.709 1.00 63.51 H new ATOM 0 HA MET A 41 12.958 -1.574 -8.383 1.00 33.15 H new ATOM 0 HB2 MET A 41 12.310 -3.226 -10.577 1.00 45.45 H new ATOM 0 HB3 MET A 41 13.228 -1.905 -11.272 1.00 45.45 H new ATOM 0 HG2 MET A 41 14.974 -2.326 -9.443 1.00 43.23 H new ATOM 0 HG3 MET A 41 14.100 -3.799 -9.071 1.00 43.23 H new ATOM 0 HE1 MET A 41 17.270 -3.281 -12.181 1.00 42.34 H new ATOM 0 HE2 MET A 41 16.300 -1.880 -11.668 1.00 42.34 H new ATOM 0 HE3 MET A 41 17.187 -2.840 -10.459 1.00 42.34 H new