USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 229 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 5 SER OG : rot 56:sc= 1.37 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -157:sc= -0.0716 (180deg=-0.511) USER MOD Single : A 18 LYS NZ :NH3+ 156:sc= -0.212 (180deg=-0.772) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -2.28 K(o=-2.3,f=-7.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.64 K(o=-1.6,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 66 N SER A 5 -1.801 -6.628 -1.513 1.00 13.15 N ATOM 67 CA SER A 5 -0.684 -6.566 -2.448 1.00 31.43 C ATOM 68 C SER A 5 0.642 -6.443 -1.704 1.00 11.14 C ATOM 69 O SER A 5 0.670 -6.245 -0.489 1.00 33.23 O ATOM 70 CB SER A 5 -0.858 -5.384 -3.404 1.00 43.25 C ATOM 71 OG SER A 5 -2.229 -5.099 -3.621 1.00 2.20 O ATOM 0 HA SER A 5 -0.672 -7.491 -3.024 1.00 31.43 H new ATOM 0 HB2 SER A 5 -0.361 -4.505 -2.994 1.00 43.25 H new ATOM 0 HB3 SER A 5 -0.375 -5.608 -4.355 1.00 43.25 H new ATOM 0 HG SER A 5 -2.669 -4.936 -2.761 1.00 2.20 H new ATOM 77 N LYS A 6 1.740 -6.563 -2.443 1.00 42.51 N ATOM 78 CA LYS A 6 3.071 -6.465 -1.855 1.00 62.35 C ATOM 79 C LYS A 6 3.654 -5.069 -2.057 1.00 33.13 C ATOM 80 O LYS A 6 3.060 -4.233 -2.737 1.00 41.24 O ATOM 81 CB LYS A 6 4.001 -7.512 -2.472 1.00 42.44 C ATOM 82 CG LYS A 6 4.844 -6.977 -3.617 1.00 20.34 C ATOM 83 CD LYS A 6 5.523 -8.102 -4.381 1.00 0.11 C ATOM 84 CE LYS A 6 5.642 -7.777 -5.862 1.00 51.02 C ATOM 85 NZ LYS A 6 6.408 -8.820 -6.599 1.00 11.45 N ATOM 0 H LYS A 6 1.734 -6.728 -3.450 1.00 42.51 H new ATOM 0 HA LYS A 6 2.983 -6.651 -0.785 1.00 62.35 H new ATOM 0 HB2 LYS A 6 4.661 -7.901 -1.697 1.00 42.44 H new ATOM 0 HB3 LYS A 6 3.403 -8.349 -2.832 1.00 42.44 H new ATOM 0 HG2 LYS A 6 4.214 -6.402 -4.296 1.00 20.34 H new ATOM 0 HG3 LYS A 6 5.598 -6.294 -3.227 1.00 20.34 H new ATOM 0 HD2 LYS A 6 6.515 -8.279 -3.965 1.00 0.11 H new ATOM 0 HD3 LYS A 6 4.955 -9.024 -4.254 1.00 0.11 H new ATOM 0 HE2 LYS A 6 4.646 -7.684 -6.295 1.00 51.02 H new ATOM 0 HE3 LYS A 6 6.133 -6.812 -5.984 1.00 51.02 H new ATOM 0 HZ1 LYS A 6 6.467 -8.562 -7.605 1.00 11.45 H new ATOM 0 HZ2 LYS A 6 7.367 -8.891 -6.203 1.00 11.45 H new ATOM 0 HZ3 LYS A 6 5.926 -9.737 -6.505 1.00 11.45 H new ATOM 99 N GLU A 7 4.819 -4.828 -1.465 1.00 61.34 N ATOM 100 CA GLU A 7 5.481 -3.533 -1.582 1.00 11.04 C ATOM 101 C GLU A 7 5.556 -3.090 -3.041 1.00 21.12 C ATOM 102 O GLU A 7 5.784 -3.903 -3.937 1.00 23.42 O ATOM 103 CB GLU A 7 6.888 -3.600 -0.985 1.00 40.34 C ATOM 104 CG GLU A 7 7.818 -4.546 -1.723 1.00 61.53 C ATOM 105 CD GLU A 7 8.310 -5.682 -0.848 1.00 45.02 C ATOM 106 OE1 GLU A 7 7.505 -6.214 -0.056 1.00 14.24 O ATOM 107 OE2 GLU A 7 9.503 -6.039 -0.954 1.00 13.34 O ATOM 0 H GLU A 7 5.324 -5.511 -0.900 1.00 61.34 H new ATOM 0 HA GLU A 7 4.893 -2.801 -1.028 1.00 11.04 H new ATOM 0 HB2 GLU A 7 7.323 -2.600 -0.988 1.00 40.34 H new ATOM 0 HB3 GLU A 7 6.817 -3.913 0.057 1.00 40.34 H new ATOM 0 HG2 GLU A 7 7.299 -4.958 -2.589 1.00 61.53 H new ATOM 0 HG3 GLU A 7 8.674 -3.987 -2.101 1.00 61.53 H new ATOM 114 N TYR A 8 5.361 -1.797 -3.271 1.00 23.10 N ATOM 115 CA TYR A 8 5.403 -1.246 -4.620 1.00 43.22 C ATOM 116 C TYR A 8 4.402 -1.951 -5.529 1.00 5.04 C ATOM 117 O TYR A 8 4.774 -2.524 -6.553 1.00 40.43 O ATOM 118 CB TYR A 8 6.813 -1.371 -5.201 1.00 12.23 C ATOM 119 CG TYR A 8 7.899 -0.898 -4.261 1.00 45.21 C ATOM 120 CD1 TYR A 8 7.757 0.282 -3.540 1.00 34.34 C ATOM 121 CD2 TYR A 8 9.068 -1.630 -4.094 1.00 23.33 C ATOM 122 CE1 TYR A 8 8.746 0.718 -2.681 1.00 60.52 C ATOM 123 CE2 TYR A 8 10.062 -1.202 -3.236 1.00 62.53 C ATOM 124 CZ TYR A 8 9.897 -0.028 -2.532 1.00 43.33 C ATOM 125 OH TYR A 8 10.886 0.402 -1.678 1.00 44.13 O ATOM 0 H TYR A 8 5.172 -1.110 -2.541 1.00 23.10 H new ATOM 0 HA TYR A 8 5.133 -0.192 -4.562 1.00 43.22 H new ATOM 0 HB2 TYR A 8 6.998 -2.413 -5.462 1.00 12.23 H new ATOM 0 HB3 TYR A 8 6.868 -0.796 -6.125 1.00 12.23 H new ATOM 0 HD1 TYR A 8 6.857 0.868 -3.654 1.00 34.34 H new ATOM 0 HD2 TYR A 8 9.202 -2.549 -4.645 1.00 23.33 H new ATOM 0 HE1 TYR A 8 8.619 1.638 -2.129 1.00 60.52 H new ATOM 0 HE2 TYR A 8 10.964 -1.784 -3.117 1.00 62.53 H new ATOM 0 HH TYR A 8 11.628 -0.238 -1.688 1.00 44.13 H new ATOM 135 N GLU A 9 3.130 -1.906 -5.144 1.00 34.41 N ATOM 136 CA GLU A 9 2.074 -2.542 -5.925 1.00 44.04 C ATOM 137 C GLU A 9 0.824 -1.668 -5.963 1.00 4.42 C ATOM 138 O GLU A 9 0.599 -0.849 -5.072 1.00 41.31 O ATOM 139 CB GLU A 9 1.733 -3.914 -5.339 1.00 32.40 C ATOM 140 CG GLU A 9 1.074 -4.854 -6.335 1.00 41.35 C ATOM 141 CD GLU A 9 1.920 -5.077 -7.574 1.00 2.15 C ATOM 142 OE1 GLU A 9 3.021 -5.652 -7.445 1.00 31.14 O ATOM 143 OE2 GLU A 9 1.480 -4.677 -8.673 1.00 41.32 O ATOM 0 H GLU A 9 2.806 -1.437 -4.298 1.00 34.41 H new ATOM 0 HA GLU A 9 2.438 -2.670 -6.945 1.00 44.04 H new ATOM 0 HB2 GLU A 9 2.646 -4.377 -4.964 1.00 32.40 H new ATOM 0 HB3 GLU A 9 1.070 -3.780 -4.485 1.00 32.40 H new ATOM 0 HG2 GLU A 9 0.883 -5.813 -5.853 1.00 41.35 H new ATOM 0 HG3 GLU A 9 0.107 -4.446 -6.629 1.00 41.35 H new ATOM 150 N SER A 10 0.015 -1.848 -7.002 1.00 2.10 N ATOM 151 CA SER A 10 -1.210 -1.073 -7.160 1.00 4.22 C ATOM 152 C SER A 10 -2.080 -1.171 -5.910 1.00 22.35 C ATOM 153 O SER A 10 -2.159 -2.224 -5.275 1.00 12.10 O ATOM 154 CB SER A 10 -1.994 -1.562 -8.379 1.00 71.13 C ATOM 155 OG SER A 10 -1.691 -0.784 -9.525 1.00 22.51 O ATOM 0 H SER A 10 0.186 -2.524 -7.747 1.00 2.10 H new ATOM 0 HA SER A 10 -0.933 -0.029 -7.309 1.00 4.22 H new ATOM 0 HB2 SER A 10 -1.757 -2.608 -8.572 1.00 71.13 H new ATOM 0 HB3 SER A 10 -3.063 -1.510 -8.173 1.00 71.13 H new ATOM 0 HG SER A 10 -2.203 -1.117 -10.291 1.00 22.51 H new ATOM 161 N CYS A 11 -2.731 -0.067 -5.561 1.00 34.40 N ATOM 162 CA CYS A 11 -3.595 -0.026 -4.387 1.00 74.24 C ATOM 163 C CYS A 11 -5.002 0.430 -4.764 1.00 20.12 C ATOM 164 O CYS A 11 -5.892 0.496 -3.917 1.00 4.22 O ATOM 165 CB CYS A 11 -3.009 0.912 -3.330 1.00 4.10 C ATOM 166 SG CYS A 11 -3.860 0.841 -1.721 1.00 40.42 S ATOM 0 H CYS A 11 -2.677 0.812 -6.075 1.00 34.40 H new ATOM 0 HA CYS A 11 -3.656 -1.033 -3.975 1.00 74.24 H new ATOM 0 HB2 CYS A 11 -1.957 0.666 -3.184 1.00 4.10 H new ATOM 0 HB3 CYS A 11 -3.048 1.935 -3.705 1.00 4.10 H new ATOM 171 N VAL A 12 -5.194 0.745 -6.041 1.00 3.15 N ATOM 172 CA VAL A 12 -6.493 1.193 -6.530 1.00 60.33 C ATOM 173 C VAL A 12 -7.620 0.346 -5.951 1.00 12.01 C ATOM 174 O VAL A 12 -7.794 -0.814 -6.324 1.00 15.05 O ATOM 175 CB VAL A 12 -6.562 1.138 -8.068 1.00 52.01 C ATOM 176 CG1 VAL A 12 -7.894 1.681 -8.562 1.00 53.21 C ATOM 177 CG2 VAL A 12 -5.402 1.908 -8.681 1.00 53.34 C ATOM 0 H VAL A 12 -4.467 0.698 -6.755 1.00 3.15 H new ATOM 0 HA VAL A 12 -6.615 2.226 -6.204 1.00 60.33 H new ATOM 0 HB VAL A 12 -6.483 0.097 -8.381 1.00 52.01 H new ATOM 0 HG11 VAL A 12 -7.925 1.634 -9.651 1.00 53.21 H new ATOM 0 HG12 VAL A 12 -8.706 1.082 -8.150 1.00 53.21 H new ATOM 0 HG13 VAL A 12 -8.007 2.716 -8.240 1.00 53.21 H new ATOM 0 HG21 VAL A 12 -5.466 1.859 -9.768 1.00 53.34 H new ATOM 0 HG22 VAL A 12 -5.447 2.949 -8.362 1.00 53.34 H new ATOM 0 HG23 VAL A 12 -4.460 1.469 -8.353 1.00 53.34 H new ATOM 187 N ARG A 13 -8.385 0.935 -5.037 1.00 75.11 N ATOM 188 CA ARG A 13 -9.497 0.234 -4.405 1.00 55.35 C ATOM 189 C ARG A 13 -10.305 -0.545 -5.438 1.00 4.45 C ATOM 190 O ARG A 13 -10.304 -0.233 -6.629 1.00 40.21 O ATOM 191 CB ARG A 13 -10.404 1.227 -3.675 1.00 34.11 C ATOM 192 CG ARG A 13 -9.963 1.521 -2.251 1.00 0.00 C ATOM 193 CD ARG A 13 -11.126 2.000 -1.396 1.00 4.05 C ATOM 194 NE ARG A 13 -12.057 0.919 -1.083 1.00 2.30 N ATOM 195 CZ ARG A 13 -13.248 1.113 -0.528 1.00 52.21 C ATOM 196 NH1 ARG A 13 -13.651 2.340 -0.225 1.00 71.23 N ATOM 197 NH2 ARG A 13 -14.039 0.079 -0.274 1.00 2.41 N ATOM 0 H ARG A 13 -8.255 1.895 -4.718 1.00 75.11 H new ATOM 0 HA ARG A 13 -9.086 -0.472 -3.683 1.00 55.35 H new ATOM 0 HB2 ARG A 13 -10.433 2.160 -4.237 1.00 34.11 H new ATOM 0 HB3 ARG A 13 -11.420 0.833 -3.658 1.00 34.11 H new ATOM 0 HG2 ARG A 13 -9.531 0.623 -1.810 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.180 2.279 -2.260 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.743 2.428 -0.470 1.00 4.05 H new ATOM 0 HD3 ARG A 13 -11.657 2.796 -1.919 1.00 4.05 H new ATOM 0 HE ARG A 13 -11.777 -0.037 -1.303 1.00 2.30 H new ATOM 0 HH11 ARG A 13 -13.046 3.138 -0.418 1.00 71.23 H new ATOM 0 HH12 ARG A 13 -14.566 2.486 0.201 1.00 71.23 H new ATOM 0 HH21 ARG A 13 -13.733 -0.866 -0.505 1.00 2.41 H new ATOM 0 HH22 ARG A 13 -14.953 0.229 0.152 1.00 2.41 H new ATOM 211 N PRO A 14 -11.012 -1.586 -4.973 1.00 13.24 N ATOM 212 CA PRO A 14 -11.022 -1.968 -3.558 1.00 44.04 C ATOM 213 C PRO A 14 -9.686 -2.548 -3.105 1.00 32.10 C ATOM 214 O PRO A 14 -9.481 -2.809 -1.920 1.00 14.45 O ATOM 215 CB PRO A 14 -12.119 -3.033 -3.485 1.00 41.23 C ATOM 216 CG PRO A 14 -12.187 -3.602 -4.859 1.00 63.42 C ATOM 217 CD PRO A 14 -11.858 -2.470 -5.793 1.00 43.14 C ATOM 0 HA PRO A 14 -11.196 -1.112 -2.906 1.00 44.04 H new ATOM 0 HB2 PRO A 14 -11.877 -3.801 -2.750 1.00 41.23 H new ATOM 0 HB3 PRO A 14 -13.074 -2.598 -3.189 1.00 41.23 H new ATOM 0 HG2 PRO A 14 -11.480 -4.423 -4.977 1.00 63.42 H new ATOM 0 HG3 PRO A 14 -13.179 -4.003 -5.066 1.00 63.42 H new ATOM 0 HD2 PRO A 14 -11.331 -2.821 -6.680 1.00 43.14 H new ATOM 0 HD3 PRO A 14 -12.757 -1.959 -6.138 1.00 43.14 H new ATOM 225 N ARG A 15 -8.779 -2.747 -4.057 1.00 54.53 N ATOM 226 CA ARG A 15 -7.464 -3.297 -3.756 1.00 64.14 C ATOM 227 C ARG A 15 -6.871 -2.638 -2.513 1.00 64.43 C ATOM 228 O ARG A 15 -7.245 -1.523 -2.150 1.00 65.22 O ATOM 229 CB ARG A 15 -6.522 -3.105 -4.946 1.00 14.40 C ATOM 230 CG ARG A 15 -7.074 -3.653 -6.252 1.00 75.54 C ATOM 231 CD ARG A 15 -6.069 -3.508 -7.385 1.00 31.31 C ATOM 232 NE ARG A 15 -6.182 -4.591 -8.358 1.00 75.41 N ATOM 233 CZ ARG A 15 -7.078 -4.606 -9.341 1.00 44.44 C ATOM 234 NH1 ARG A 15 -7.931 -3.601 -9.479 1.00 54.32 N ATOM 235 NH2 ARG A 15 -7.119 -5.626 -10.187 1.00 24.51 N ATOM 0 H ARG A 15 -8.932 -2.535 -5.043 1.00 54.53 H new ATOM 0 HA ARG A 15 -7.580 -4.363 -3.562 1.00 64.14 H new ATOM 0 HB2 ARG A 15 -6.314 -2.042 -5.067 1.00 14.40 H new ATOM 0 HB3 ARG A 15 -5.572 -3.593 -4.729 1.00 14.40 H new ATOM 0 HG2 ARG A 15 -7.333 -4.704 -6.126 1.00 75.54 H new ATOM 0 HG3 ARG A 15 -7.993 -3.127 -6.509 1.00 75.54 H new ATOM 0 HD2 ARG A 15 -6.223 -2.553 -7.886 1.00 31.31 H new ATOM 0 HD3 ARG A 15 -5.059 -3.493 -6.974 1.00 31.31 H new ATOM 0 HE ARG A 15 -5.539 -5.379 -8.280 1.00 75.41 H new ATOM 0 HH11 ARG A 15 -7.901 -2.814 -8.831 1.00 54.32 H new ATOM 0 HH12 ARG A 15 -8.617 -3.614 -10.233 1.00 54.32 H new ATOM 0 HH21 ARG A 15 -6.463 -6.400 -10.084 1.00 24.51 H new ATOM 0 HH22 ARG A 15 -7.807 -5.636 -10.940 1.00 24.51 H new ATOM 249 N LYS A 16 -5.944 -3.336 -1.865 1.00 61.54 N ATOM 250 CA LYS A 16 -5.297 -2.820 -0.665 1.00 2.23 C ATOM 251 C LYS A 16 -3.841 -3.271 -0.594 1.00 13.23 C ATOM 252 O LYS A 16 -3.424 -4.171 -1.323 1.00 34.14 O ATOM 253 CB LYS A 16 -6.049 -3.286 0.584 1.00 23.30 C ATOM 254 CG LYS A 16 -7.198 -2.375 0.977 1.00 4.23 C ATOM 255 CD LYS A 16 -6.733 -1.254 1.892 1.00 55.04 C ATOM 256 CE LYS A 16 -6.703 -1.696 3.346 1.00 3.02 C ATOM 257 NZ LYS A 16 -8.067 -1.993 3.864 1.00 40.33 N ATOM 0 H LYS A 16 -5.624 -4.261 -2.151 1.00 61.54 H new ATOM 0 HA LYS A 16 -5.319 -1.731 -0.710 1.00 2.23 H new ATOM 0 HB2 LYS A 16 -6.435 -4.291 0.412 1.00 23.30 H new ATOM 0 HB3 LYS A 16 -5.348 -3.353 1.416 1.00 23.30 H new ATOM 0 HG2 LYS A 16 -7.650 -1.950 0.081 1.00 4.23 H new ATOM 0 HG3 LYS A 16 -7.971 -2.958 1.478 1.00 4.23 H new ATOM 0 HD2 LYS A 16 -5.738 -0.926 1.590 1.00 55.04 H new ATOM 0 HD3 LYS A 16 -7.398 -0.397 1.785 1.00 55.04 H new ATOM 0 HE2 LYS A 16 -6.077 -2.583 3.443 1.00 3.02 H new ATOM 0 HE3 LYS A 16 -6.246 -0.915 3.954 1.00 3.02 H new ATOM 0 HZ1 LYS A 16 -8.071 -1.908 4.901 1.00 40.33 H new ATOM 0 HZ2 LYS A 16 -8.747 -1.318 3.459 1.00 40.33 H new ATOM 0 HZ3 LYS A 16 -8.337 -2.961 3.595 1.00 40.33 H new ATOM 271 N CYS A 17 -3.074 -2.642 0.290 1.00 0.13 N ATOM 272 CA CYS A 17 -1.666 -2.979 0.457 1.00 3.10 C ATOM 273 C CYS A 17 -1.392 -3.485 1.871 1.00 11.43 C ATOM 274 O CYS A 17 -1.553 -2.752 2.847 1.00 23.31 O ATOM 275 CB CYS A 17 -0.790 -1.760 0.162 1.00 63.43 C ATOM 276 SG CYS A 17 -0.750 -1.282 -1.595 1.00 31.23 S ATOM 0 H CYS A 17 -3.404 -1.896 0.902 1.00 0.13 H new ATOM 0 HA CYS A 17 -1.422 -3.773 -0.249 1.00 3.10 H new ATOM 0 HB2 CYS A 17 -1.151 -0.916 0.749 1.00 63.43 H new ATOM 0 HB3 CYS A 17 0.227 -1.968 0.494 1.00 63.43 H new ATOM 281 N LYS A 18 -0.978 -4.743 1.973 1.00 20.51 N ATOM 282 CA LYS A 18 -0.681 -5.349 3.265 1.00 24.32 C ATOM 283 C LYS A 18 0.261 -4.464 4.077 1.00 12.31 C ATOM 284 O LYS A 18 1.233 -3.914 3.560 1.00 51.44 O ATOM 285 CB LYS A 18 -0.055 -6.732 3.072 1.00 32.31 C ATOM 286 CG LYS A 18 0.323 -7.418 4.374 1.00 54.24 C ATOM 287 CD LYS A 18 -0.782 -8.340 4.860 1.00 20.20 C ATOM 288 CE LYS A 18 -0.688 -9.712 4.210 1.00 23.34 C ATOM 289 NZ LYS A 18 0.593 -10.396 4.541 1.00 74.45 N ATOM 0 H LYS A 18 -0.840 -5.363 1.175 1.00 20.51 H new ATOM 0 HA LYS A 18 -1.618 -5.454 3.812 1.00 24.32 H new ATOM 0 HB2 LYS A 18 -0.755 -7.365 2.528 1.00 32.31 H new ATOM 0 HB3 LYS A 18 0.835 -6.635 2.451 1.00 32.31 H new ATOM 0 HG2 LYS A 18 1.240 -7.991 4.232 1.00 54.24 H new ATOM 0 HG3 LYS A 18 0.532 -6.666 5.135 1.00 54.24 H new ATOM 0 HD2 LYS A 18 -0.720 -8.444 5.943 1.00 20.20 H new ATOM 0 HD3 LYS A 18 -1.752 -7.896 4.637 1.00 20.20 H new ATOM 0 HE2 LYS A 18 -1.524 -10.328 4.540 1.00 23.34 H new ATOM 0 HE3 LYS A 18 -0.775 -9.608 3.128 1.00 23.34 H new ATOM 0 HZ1 LYS A 18 0.472 -11.425 4.447 1.00 74.45 H new ATOM 0 HZ2 LYS A 18 1.337 -10.074 3.889 1.00 74.45 H new ATOM 0 HZ3 LYS A 18 0.866 -10.168 5.518 1.00 74.45 H new ATOM 303 N PRO A 19 -0.033 -4.324 5.378 1.00 0.30 N ATOM 304 CA PRO A 19 0.776 -3.509 6.289 1.00 13.33 C ATOM 305 C PRO A 19 2.142 -4.127 6.562 1.00 5.45 C ATOM 306 O PRO A 19 2.409 -5.278 6.217 1.00 22.22 O ATOM 307 CB PRO A 19 -0.061 -3.471 7.570 1.00 20.50 C ATOM 308 CG PRO A 19 -0.891 -4.707 7.517 1.00 31.30 C ATOM 309 CD PRO A 19 -1.177 -4.951 6.061 1.00 20.41 C ATOM 0 HA PRO A 19 0.989 -2.524 5.874 1.00 13.33 H new ATOM 0 HB2 PRO A 19 0.573 -3.457 8.457 1.00 20.50 H new ATOM 0 HB3 PRO A 19 -0.684 -2.577 7.610 1.00 20.50 H new ATOM 0 HG2 PRO A 19 -0.362 -5.552 7.958 1.00 31.30 H new ATOM 0 HG3 PRO A 19 -1.815 -4.581 8.081 1.00 31.30 H new ATOM 0 HD2 PRO A 19 -1.244 -6.016 5.838 1.00 20.41 H new ATOM 0 HD3 PRO A 19 -2.122 -4.502 5.756 1.00 20.41 H new ATOM 317 N PRO A 20 3.029 -3.349 7.200 1.00 11.20 N ATOM 318 CA PRO A 20 2.722 -1.977 7.616 1.00 44.34 C ATOM 319 C PRO A 20 2.591 -1.027 6.430 1.00 45.13 C ATOM 320 O PRO A 20 2.194 0.128 6.588 1.00 3.01 O ATOM 321 CB PRO A 20 3.925 -1.591 8.481 1.00 20.54 C ATOM 322 CG PRO A 20 5.036 -2.453 7.990 1.00 31.44 C ATOM 323 CD PRO A 20 4.400 -3.746 7.562 1.00 0.03 C ATOM 0 HA PRO A 20 1.767 -1.913 8.137 1.00 44.34 H new ATOM 0 HB2 PRO A 20 4.167 -0.534 8.373 1.00 20.54 H new ATOM 0 HB3 PRO A 20 3.725 -1.766 9.538 1.00 20.54 H new ATOM 0 HG2 PRO A 20 5.558 -1.981 7.158 1.00 31.44 H new ATOM 0 HG3 PRO A 20 5.774 -2.622 8.774 1.00 31.44 H new ATOM 0 HD2 PRO A 20 4.925 -4.192 6.717 1.00 0.03 H new ATOM 0 HD3 PRO A 20 4.406 -4.482 8.366 1.00 0.03 H new ATOM 331 N LEU A 21 2.927 -1.520 5.244 1.00 52.34 N ATOM 332 CA LEU A 21 2.846 -0.715 4.030 1.00 40.54 C ATOM 333 C LEU A 21 1.550 0.089 3.995 1.00 15.01 C ATOM 334 O LEU A 21 0.488 -0.409 4.368 1.00 21.24 O ATOM 335 CB LEU A 21 2.939 -1.610 2.793 1.00 51.45 C ATOM 336 CG LEU A 21 4.021 -2.689 2.825 1.00 64.35 C ATOM 337 CD1 LEU A 21 4.011 -3.495 1.535 1.00 54.23 C ATOM 338 CD2 LEU A 21 5.390 -2.065 3.055 1.00 12.40 C ATOM 0 H LEU A 21 3.258 -2.473 5.096 1.00 52.34 H new ATOM 0 HA LEU A 21 3.684 -0.018 4.029 1.00 40.54 H new ATOM 0 HB2 LEU A 21 1.974 -2.096 2.647 1.00 51.45 H new ATOM 0 HB3 LEU A 21 3.112 -0.976 1.923 1.00 51.45 H new ATOM 0 HG LEU A 21 3.808 -3.365 3.653 1.00 64.35 H new ATOM 0 HD11 LEU A 21 4.788 -4.258 1.577 1.00 54.23 H new ATOM 0 HD12 LEU A 21 3.039 -3.973 1.412 1.00 54.23 H new ATOM 0 HD13 LEU A 21 4.198 -2.832 0.690 1.00 54.23 H new ATOM 0 HD21 LEU A 21 6.148 -2.848 3.075 1.00 12.40 H new ATOM 0 HD22 LEU A 21 5.611 -1.366 2.248 1.00 12.40 H new ATOM 0 HD23 LEU A 21 5.392 -1.534 4.007 1.00 12.40 H new ATOM 350 N LYS A 22 1.644 1.334 3.542 1.00 52.04 N ATOM 351 CA LYS A 22 0.478 2.207 3.453 1.00 63.35 C ATOM 352 C LYS A 22 0.299 2.733 2.033 1.00 71.33 C ATOM 353 O LYS A 22 1.245 2.757 1.245 1.00 24.10 O ATOM 354 CB LYS A 22 0.618 3.377 4.428 1.00 51.44 C ATOM 355 CG LYS A 22 0.675 2.952 5.886 1.00 51.14 C ATOM 356 CD LYS A 22 -0.630 3.249 6.605 1.00 34.53 C ATOM 357 CE LYS A 22 -1.602 2.082 6.499 1.00 64.15 C ATOM 358 NZ LYS A 22 -2.502 2.002 7.683 1.00 64.24 N ATOM 0 H LYS A 22 2.516 1.762 3.230 1.00 52.04 H new ATOM 0 HA LYS A 22 -0.404 1.624 3.718 1.00 63.35 H new ATOM 0 HB2 LYS A 22 1.523 3.935 4.185 1.00 51.44 H new ATOM 0 HB3 LYS A 22 -0.223 4.057 4.289 1.00 51.44 H new ATOM 0 HG2 LYS A 22 0.890 1.885 5.947 1.00 51.14 H new ATOM 0 HG3 LYS A 22 1.493 3.471 6.386 1.00 51.14 H new ATOM 0 HD2 LYS A 22 -0.428 3.462 7.655 1.00 34.53 H new ATOM 0 HD3 LYS A 22 -1.086 4.143 6.180 1.00 34.53 H new ATOM 0 HE2 LYS A 22 -2.200 2.189 5.594 1.00 64.15 H new ATOM 0 HE3 LYS A 22 -1.043 1.151 6.404 1.00 64.15 H new ATOM 0 HZ1 LYS A 22 -3.149 1.195 7.573 1.00 64.24 H new ATOM 0 HZ2 LYS A 22 -1.933 1.875 8.544 1.00 64.24 H new ATOM 0 HZ3 LYS A 22 -3.054 2.880 7.759 1.00 64.24 H new ATOM 372 N CYS A 23 -0.918 3.155 1.712 1.00 11.24 N ATOM 373 CA CYS A 23 -1.222 3.682 0.387 1.00 12.04 C ATOM 374 C CYS A 23 -1.210 5.207 0.393 1.00 53.53 C ATOM 375 O CYS A 23 -1.655 5.839 1.350 1.00 2.45 O ATOM 376 CB CYS A 23 -2.586 3.174 -0.086 1.00 61.52 C ATOM 377 SG CYS A 23 -2.687 1.363 -0.251 1.00 14.34 S ATOM 0 H CYS A 23 -1.712 3.143 2.352 1.00 11.24 H new ATOM 0 HA CYS A 23 -0.452 3.332 -0.301 1.00 12.04 H new ATOM 0 HB2 CYS A 23 -3.350 3.507 0.617 1.00 61.52 H new ATOM 0 HB3 CYS A 23 -2.818 3.630 -1.049 1.00 61.52 H new ATOM 382 N ASN A 24 -0.697 5.793 -0.684 1.00 42.43 N ATOM 383 CA ASN A 24 -0.626 7.246 -0.803 1.00 22.31 C ATOM 384 C ASN A 24 -1.340 7.724 -2.063 1.00 22.25 C ATOM 385 O ASN A 24 -2.061 6.961 -2.709 1.00 51.32 O ATOM 386 CB ASN A 24 0.834 7.706 -0.826 1.00 0.24 C ATOM 387 CG ASN A 24 1.514 7.406 -2.147 1.00 31.25 C ATOM 388 OD1 ASN A 24 1.797 8.310 -2.933 1.00 22.21 O ATOM 389 ND2 ASN A 24 1.780 6.129 -2.399 1.00 12.05 N ATOM 0 H ASN A 24 -0.325 5.285 -1.486 1.00 42.43 H new ATOM 0 HA ASN A 24 -1.124 7.681 0.063 1.00 22.31 H new ATOM 0 HB2 ASN A 24 0.877 8.778 -0.633 1.00 0.24 H new ATOM 0 HB3 ASN A 24 1.379 7.215 -0.020 1.00 0.24 H new ATOM 0 HD21 ASN A 24 2.236 5.866 -3.272 1.00 12.05 H new ATOM 0 HD22 ASN A 24 1.528 5.412 -1.719 1.00 12.05 H new ATOM 396 N LYS A 25 -1.136 8.991 -2.409 1.00 25.44 N ATOM 397 CA LYS A 25 -1.759 9.571 -3.593 1.00 44.05 C ATOM 398 C LYS A 25 -1.401 8.772 -4.843 1.00 12.43 C ATOM 399 O LYS A 25 -2.131 8.795 -5.834 1.00 45.21 O ATOM 400 CB LYS A 25 -1.320 11.027 -3.762 1.00 21.41 C ATOM 401 CG LYS A 25 0.182 11.196 -3.914 1.00 32.53 C ATOM 402 CD LYS A 25 0.641 12.563 -3.434 1.00 71.42 C ATOM 403 CE LYS A 25 1.998 12.930 -4.015 1.00 43.43 C ATOM 404 NZ LYS A 25 2.332 14.362 -3.781 1.00 51.04 N ATOM 0 H LYS A 25 -0.544 9.636 -1.886 1.00 25.44 H new ATOM 0 HA LYS A 25 -2.840 9.536 -3.459 1.00 44.05 H new ATOM 0 HB2 LYS A 25 -1.815 11.448 -4.637 1.00 21.41 H new ATOM 0 HB3 LYS A 25 -1.656 11.602 -2.899 1.00 21.41 H new ATOM 0 HG2 LYS A 25 0.696 10.419 -3.348 1.00 32.53 H new ATOM 0 HG3 LYS A 25 0.460 11.064 -4.960 1.00 32.53 H new ATOM 0 HD2 LYS A 25 -0.094 13.316 -3.719 1.00 71.42 H new ATOM 0 HD3 LYS A 25 0.696 12.568 -2.345 1.00 71.42 H new ATOM 0 HE2 LYS A 25 2.767 12.300 -3.568 1.00 43.43 H new ATOM 0 HE3 LYS A 25 2.002 12.726 -5.086 1.00 43.43 H new ATOM 0 HZ1 LYS A 25 3.264 14.573 -4.192 1.00 51.04 H new ATOM 0 HZ2 LYS A 25 1.612 14.964 -4.229 1.00 51.04 H new ATOM 0 HZ3 LYS A 25 2.354 14.551 -2.759 1.00 51.04 H new ATOM 418 N ALA A 26 -0.277 8.067 -4.787 1.00 21.51 N ATOM 419 CA ALA A 26 0.174 7.258 -5.913 1.00 13.31 C ATOM 420 C ALA A 26 -0.525 5.903 -5.931 1.00 11.52 C ATOM 421 O ALA A 26 -0.133 5.003 -6.673 1.00 11.05 O ATOM 422 CB ALA A 26 1.683 7.074 -5.861 1.00 41.34 C ATOM 0 H ALA A 26 0.339 8.039 -3.974 1.00 21.51 H new ATOM 0 HA ALA A 26 -0.085 7.784 -6.832 1.00 13.31 H new ATOM 0 HB1 ALA A 26 2.005 6.468 -6.708 1.00 41.34 H new ATOM 0 HB2 ALA A 26 2.170 8.048 -5.906 1.00 41.34 H new ATOM 0 HB3 ALA A 26 1.957 6.574 -4.932 1.00 41.34 H new ATOM 428 N GLN A 27 -1.561 5.765 -5.109 1.00 73.14 N ATOM 429 CA GLN A 27 -2.312 4.519 -5.030 1.00 33.25 C ATOM 430 C GLN A 27 -1.383 3.315 -5.139 1.00 15.11 C ATOM 431 O GLN A 27 -1.617 2.409 -5.939 1.00 74.41 O ATOM 432 CB GLN A 27 -3.368 4.465 -6.136 1.00 71.32 C ATOM 433 CG GLN A 27 -2.870 4.977 -7.479 1.00 64.41 C ATOM 434 CD GLN A 27 -3.955 4.991 -8.537 1.00 44.02 C ATOM 435 OE1 GLN A 27 -3.898 4.241 -9.512 1.00 5.30 O ATOM 436 NE2 GLN A 27 -4.953 5.848 -8.351 1.00 4.00 N ATOM 0 H GLN A 27 -1.899 6.501 -4.489 1.00 73.14 H new ATOM 0 HA GLN A 27 -2.809 4.484 -4.060 1.00 33.25 H new ATOM 0 HB2 GLN A 27 -3.708 3.436 -6.252 1.00 71.32 H new ATOM 0 HB3 GLN A 27 -4.233 5.054 -5.830 1.00 71.32 H new ATOM 0 HG2 GLN A 27 -2.475 5.986 -7.355 1.00 64.41 H new ATOM 0 HG3 GLN A 27 -2.045 4.351 -7.819 1.00 64.41 H new ATOM 0 HE21 GLN A 27 -4.961 6.451 -7.529 1.00 4.00 H new ATOM 0 HE22 GLN A 27 -5.712 5.903 -9.031 1.00 4.00 H new ATOM 445 N ILE A 28 -0.330 3.312 -4.330 1.00 40.25 N ATOM 446 CA ILE A 28 0.634 2.219 -4.335 1.00 24.31 C ATOM 447 C ILE A 28 1.058 1.853 -2.916 1.00 33.21 C ATOM 448 O ILE A 28 0.731 2.555 -1.958 1.00 33.54 O ATOM 449 CB ILE A 28 1.887 2.576 -5.157 1.00 1.22 C ATOM 450 CG1 ILE A 28 2.500 3.883 -4.649 1.00 73.44 C ATOM 451 CG2 ILE A 28 1.538 2.686 -6.633 1.00 54.43 C ATOM 452 CD1 ILE A 28 3.936 4.085 -5.083 1.00 20.51 C ATOM 0 H ILE A 28 -0.122 4.055 -3.662 1.00 40.25 H new ATOM 0 HA ILE A 28 0.139 1.364 -4.796 1.00 24.31 H new ATOM 0 HB ILE A 28 2.623 1.781 -5.037 1.00 1.22 H new ATOM 0 HG12 ILE A 28 1.900 4.720 -5.006 1.00 73.44 H new ATOM 0 HG13 ILE A 28 2.452 3.898 -3.560 1.00 73.44 H new ATOM 0 HG21 ILE A 28 2.433 2.939 -7.201 1.00 54.43 H new ATOM 0 HG22 ILE A 28 1.142 1.734 -6.985 1.00 54.43 H new ATOM 0 HG23 ILE A 28 0.788 3.465 -6.773 1.00 54.43 H new ATOM 0 HD11 ILE A 28 4.306 5.031 -4.687 1.00 20.51 H new ATOM 0 HD12 ILE A 28 4.549 3.268 -4.703 1.00 20.51 H new ATOM 0 HD13 ILE A 28 3.988 4.102 -6.172 1.00 20.51 H new ATOM 464 N CYS A 29 1.790 0.751 -2.789 1.00 44.25 N ATOM 465 CA CYS A 29 2.262 0.292 -1.489 1.00 1.40 C ATOM 466 C CYS A 29 3.621 0.901 -1.156 1.00 22.33 C ATOM 467 O CYS A 29 4.599 0.690 -1.873 1.00 2.20 O ATOM 468 CB CYS A 29 2.355 -1.235 -1.466 1.00 60.51 C ATOM 469 SG CYS A 29 0.947 -2.078 -2.258 1.00 40.41 S ATOM 0 H CYS A 29 2.069 0.159 -3.572 1.00 44.25 H new ATOM 0 HA CYS A 29 1.544 0.617 -0.736 1.00 1.40 H new ATOM 0 HB2 CYS A 29 3.275 -1.540 -1.965 1.00 60.51 H new ATOM 0 HB3 CYS A 29 2.429 -1.568 -0.431 1.00 60.51 H new ATOM 474 N VAL A 30 3.673 1.657 -0.064 1.00 25.40 N ATOM 475 CA VAL A 30 4.912 2.295 0.365 1.00 24.22 C ATOM 476 C VAL A 30 4.990 2.378 1.885 1.00 24.24 C ATOM 477 O VAL A 30 4.116 2.955 2.532 1.00 3.02 O ATOM 478 CB VAL A 30 5.045 3.713 -0.222 1.00 71.12 C ATOM 479 CG1 VAL A 30 5.254 3.650 -1.728 1.00 43.41 C ATOM 480 CG2 VAL A 30 3.821 4.548 0.120 1.00 11.05 C ATOM 0 H VAL A 30 2.872 1.843 0.539 1.00 25.40 H new ATOM 0 HA VAL A 30 5.730 1.677 -0.005 1.00 24.22 H new ATOM 0 HB VAL A 30 5.918 4.191 0.222 1.00 71.12 H new ATOM 0 HG11 VAL A 30 5.346 4.661 -2.125 1.00 43.41 H new ATOM 0 HG12 VAL A 30 6.164 3.090 -1.946 1.00 43.41 H new ATOM 0 HG13 VAL A 30 4.402 3.153 -2.193 1.00 43.41 H new ATOM 0 HG21 VAL A 30 3.932 5.547 -0.303 1.00 11.05 H new ATOM 0 HG22 VAL A 30 2.931 4.075 -0.295 1.00 11.05 H new ATOM 0 HG23 VAL A 30 3.722 4.621 1.203 1.00 11.05 H new ATOM 490 N ASP A 31 6.043 1.796 2.451 1.00 32.10 N ATOM 491 CA ASP A 31 6.237 1.803 3.896 1.00 55.14 C ATOM 492 C ASP A 31 6.084 3.215 4.456 1.00 24.20 C ATOM 493 O ASP A 31 6.376 4.208 3.791 1.00 72.34 O ATOM 494 CB ASP A 31 7.617 1.248 4.250 1.00 34.31 C ATOM 495 CG ASP A 31 7.806 -0.179 3.772 1.00 0.23 C ATOM 496 OD1 ASP A 31 7.910 -0.384 2.544 1.00 1.02 O ATOM 497 OD2 ASP A 31 7.850 -1.090 4.625 1.00 14.02 O ATOM 0 H ASP A 31 6.775 1.313 1.930 1.00 32.10 H new ATOM 0 HA ASP A 31 5.473 1.167 4.344 1.00 55.14 H new ATOM 0 HB2 ASP A 31 8.385 1.882 3.807 1.00 34.31 H new ATOM 0 HB3 ASP A 31 7.755 1.288 5.330 1.00 34.31 H new ATOM 502 N PRO A 32 5.615 3.306 5.709 1.00 2.44 N ATOM 503 CA PRO A 32 5.412 4.590 6.387 1.00 0.20 C ATOM 504 C PRO A 32 6.729 5.281 6.726 1.00 53.02 C ATOM 505 O PRO A 32 6.796 6.507 6.796 1.00 53.04 O ATOM 506 CB PRO A 32 4.668 4.202 7.667 1.00 13.14 C ATOM 507 CG PRO A 32 5.056 2.785 7.917 1.00 40.33 C ATOM 508 CD PRO A 32 5.246 2.163 6.561 1.00 24.20 C ATOM 0 HA PRO A 32 4.871 5.300 5.761 1.00 0.20 H new ATOM 0 HB2 PRO A 32 4.954 4.843 8.501 1.00 13.14 H new ATOM 0 HB3 PRO A 32 3.590 4.301 7.543 1.00 13.14 H new ATOM 0 HG2 PRO A 32 5.973 2.729 8.504 1.00 40.33 H new ATOM 0 HG3 PRO A 32 4.284 2.263 8.481 1.00 40.33 H new ATOM 0 HD2 PRO A 32 6.027 1.403 6.574 1.00 24.20 H new ATOM 0 HD3 PRO A 32 4.335 1.678 6.210 1.00 24.20 H new