USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 220 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 SER N :NH3+ -115:sc= 0.106 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 162:sc= -0.0153 (180deg=-0.202) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 7 GLN : amide:sc= -0.0272 X(o=-0.027,f=-0.35) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 88:sc= 1.25 USER MOD Single : A 14 ASN : amide:sc= -0.0991 X(o=-0.099,f=0) USER MOD Single : A 18 CYS SG : rot 87:sc= -0.0439 USER MOD Single : A 23 SER OG : rot 55:sc= 0.0248 USER MOD Single : A 25 THR OG1 : rot 44:sc= 0.698 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.282 0.935 -0.250 1.00 52.14 N ATOM 2 CA SER A 1 2.004 0.464 -1.426 1.00 21.22 C ATOM 3 C SER A 1 3.480 0.251 -1.107 1.00 34.33 C ATOM 4 O SER A 1 3.925 0.480 0.018 1.00 60.41 O ATOM 5 CB SER A 1 1.856 1.462 -2.575 1.00 22.23 C ATOM 6 OG SER A 1 0.689 1.197 -3.335 1.00 44.41 O ATOM 0 H1 SER A 1 0.588 0.218 0.042 1.00 52.14 H new ATOM 0 H2 SER A 1 1.954 1.102 0.526 1.00 52.14 H new ATOM 0 H3 SER A 1 0.789 1.822 -0.478 1.00 52.14 H new ATOM 0 HA SER A 1 1.575 -0.491 -1.728 1.00 21.22 H new ATOM 0 HB2 SER A 1 1.812 2.476 -2.177 1.00 22.23 H new ATOM 0 HB3 SER A 1 2.733 1.411 -3.220 1.00 22.23 H new ATOM 0 HG SER A 1 0.617 1.850 -4.062 1.00 44.41 H new ATOM 11 N LYS A 2 4.238 -0.188 -2.107 1.00 31.11 N ATOM 12 CA LYS A 2 5.665 -0.431 -1.937 1.00 70.10 C ATOM 13 C LYS A 2 6.484 0.743 -2.467 1.00 30.42 C ATOM 14 O LYS A 2 7.590 1.005 -1.996 1.00 42.54 O ATOM 15 CB LYS A 2 6.074 -1.718 -2.658 1.00 5.55 C ATOM 16 CG LYS A 2 5.936 -2.964 -1.800 1.00 12.52 C ATOM 17 CD LYS A 2 4.530 -3.535 -1.867 1.00 43.22 C ATOM 18 CE LYS A 2 4.332 -4.383 -3.114 1.00 2.30 C ATOM 19 NZ LYS A 2 5.082 -5.668 -3.036 1.00 71.42 N1+ ATOM 0 H LYS A 2 3.887 -0.383 -3.045 1.00 31.11 H new ATOM 0 HA LYS A 2 5.865 -0.539 -0.871 1.00 70.10 H new ATOM 0 HB2 LYS A 2 5.463 -1.833 -3.553 1.00 5.55 H new ATOM 0 HB3 LYS A 2 7.109 -1.627 -2.988 1.00 5.55 H new ATOM 0 HG2 LYS A 2 6.651 -3.716 -2.132 1.00 12.52 H new ATOM 0 HG3 LYS A 2 6.183 -2.724 -0.766 1.00 12.52 H new ATOM 0 HD2 LYS A 2 4.339 -4.140 -0.980 1.00 43.22 H new ATOM 0 HD3 LYS A 2 3.805 -2.721 -1.860 1.00 43.22 H new ATOM 0 HE2 LYS A 2 3.270 -4.590 -3.248 1.00 2.30 H new ATOM 0 HE3 LYS A 2 4.661 -3.823 -3.990 1.00 2.30 H new ATOM 0 HZ1 LYS A 2 4.697 -6.337 -3.733 1.00 71.42 H new ATOM 0 HZ2 LYS A 2 6.087 -5.496 -3.239 1.00 71.42 H new ATOM 0 HZ3 LYS A 2 4.986 -6.069 -2.081 1.00 71.42 H new ATOM 33 N CYS A 3 5.931 1.446 -3.450 1.00 42.35 N ATOM 34 CA CYS A 3 6.609 2.592 -4.044 1.00 12.42 C ATOM 35 C CYS A 3 6.534 3.807 -3.123 1.00 71.24 C ATOM 36 O CYS A 3 7.559 4.361 -2.725 1.00 3.34 O ATOM 37 CB CYS A 3 5.991 2.930 -5.402 1.00 72.13 C ATOM 38 SG CYS A 3 6.277 1.667 -6.684 1.00 70.53 S ATOM 0 H CYS A 3 5.016 1.242 -3.852 1.00 42.35 H new ATOM 0 HA CYS A 3 7.657 2.328 -4.185 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.917 3.068 -5.276 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.396 3.881 -5.747 1.00 72.13 H new ATOM 0 HG CYS A 3 5.715 2.041 -7.795 1.00 70.53 H new ATOM 43 N ARG A 4 5.314 4.213 -2.788 1.00 14.21 N ATOM 44 CA ARG A 4 5.104 5.361 -1.914 1.00 1.45 C ATOM 45 C ARG A 4 5.878 5.200 -0.609 1.00 13.00 C ATOM 46 O ARG A 4 6.615 6.097 -0.199 1.00 73.41 O ATOM 47 CB ARG A 4 3.614 5.538 -1.617 1.00 34.42 C ATOM 48 CG ARG A 4 2.896 6.433 -2.614 1.00 51.42 C ATOM 49 CD ARG A 4 2.883 7.882 -2.154 1.00 20.23 C ATOM 50 NE ARG A 4 2.985 8.813 -3.275 1.00 30.40 N ATOM 51 CZ ARG A 4 1.958 9.145 -4.050 1.00 12.23 C ATOM 52 NH1 ARG A 4 0.760 8.624 -3.826 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 2.130 9.999 -5.050 1.00 2.41 N ATOM 0 H ARG A 4 4.456 3.764 -3.108 1.00 14.21 H new ATOM 0 HA ARG A 4 5.473 6.249 -2.428 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.135 4.559 -1.610 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.499 5.957 -0.617 1.00 34.42 H new ATOM 0 HG2 ARG A 4 3.385 6.363 -3.585 1.00 51.42 H new ATOM 0 HG3 ARG A 4 1.872 6.083 -2.747 1.00 51.42 H new ATOM 0 HD2 ARG A 4 1.964 8.079 -1.602 1.00 20.23 H new ATOM 0 HD3 ARG A 4 3.711 8.051 -1.466 1.00 20.23 H new ATOM 0 HE ARG A 4 3.894 9.231 -3.474 1.00 30.40 H new ATOM 0 HH11 ARG A 4 0.625 7.967 -3.058 1.00 75.14 H new ATOM 0 HH12 ARG A 4 -0.027 8.880 -4.422 1.00 75.14 H new ATOM 0 HH21 ARG A 4 3.051 10.401 -5.224 1.00 2.41 H new ATOM 0 HH22 ARG A 4 1.341 10.254 -5.645 1.00 2.41 H new ATOM 67 N GLN A 5 5.705 4.052 0.038 1.00 40.52 N ATOM 68 CA GLN A 5 6.386 3.776 1.297 1.00 31.05 C ATOM 69 C GLN A 5 7.899 3.861 1.128 1.00 52.32 C ATOM 70 O GLN A 5 8.598 4.419 1.974 1.00 60.25 O ATOM 71 CB GLN A 5 5.997 2.391 1.818 1.00 51.44 C ATOM 72 CG GLN A 5 6.593 2.062 3.177 1.00 40.23 C ATOM 73 CD GLN A 5 5.748 2.577 4.325 1.00 14.04 C ATOM 74 OE1 GLN A 5 4.614 2.137 4.523 1.00 64.00 O ATOM 75 NE2 GLN A 5 6.294 3.515 5.090 1.00 62.24 N ATOM 0 H GLN A 5 5.100 3.299 -0.289 1.00 40.52 H new ATOM 0 HA GLN A 5 6.077 4.530 2.021 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.911 2.328 1.882 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.318 1.638 1.098 1.00 51.44 H new ATOM 0 HG2 GLN A 5 6.704 0.982 3.269 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.592 2.492 3.245 1.00 40.23 H new ATOM 0 HE21 GLN A 5 7.236 3.851 4.891 1.00 62.24 H new ATOM 0 HE22 GLN A 5 5.771 3.899 5.877 1.00 62.24 H new ATOM 84 N TRP A 6 8.399 3.305 0.029 1.00 74.22 N ATOM 85 CA TRP A 6 9.830 3.319 -0.251 1.00 54.14 C ATOM 86 C TRP A 6 10.337 4.746 -0.423 1.00 12.45 C ATOM 87 O TRP A 6 11.300 5.154 0.225 1.00 70.12 O ATOM 88 CB TRP A 6 10.132 2.501 -1.507 1.00 11.32 C ATOM 89 CG TRP A 6 11.558 2.611 -1.958 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.676 2.417 -1.198 1.00 22.40 C ATOM 91 CD2 TRP A 6 12.017 2.943 -3.273 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.802 2.609 -1.962 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.424 2.931 -3.239 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.375 3.246 -4.477 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.199 3.213 -4.362 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.145 3.525 -5.591 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.545 3.507 -5.527 1.00 23.32 C ATOM 0 H TRP A 6 7.835 2.839 -0.682 1.00 74.22 H new ATOM 0 HA TRP A 6 10.346 2.871 0.598 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.899 1.454 -1.315 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.477 2.831 -2.313 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.675 2.152 -0.151 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.763 2.525 -1.632 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.297 3.262 -4.536 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.278 3.200 -4.314 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.659 3.761 -6.526 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.119 3.730 -6.415 1.00 23.32 H new ATOM 108 N GLN A 7 9.683 5.500 -1.301 1.00 64.21 N ATOM 109 CA GLN A 7 10.070 6.882 -1.559 1.00 32.52 C ATOM 110 C GLN A 7 10.171 7.670 -0.257 1.00 14.01 C ATOM 111 O GLN A 7 11.162 8.358 -0.013 1.00 2.53 O ATOM 112 CB GLN A 7 9.062 7.549 -2.495 1.00 54.23 C ATOM 113 CG GLN A 7 9.251 7.177 -3.958 1.00 32.52 C ATOM 114 CD GLN A 7 10.441 7.872 -4.588 1.00 62.20 C ATOM 115 OE1 GLN A 7 10.634 9.076 -4.419 1.00 22.11 O ATOM 116 NE2 GLN A 7 11.249 7.114 -5.320 1.00 55.02 N ATOM 0 H GLN A 7 8.883 5.177 -1.845 1.00 64.21 H new ATOM 0 HA GLN A 7 11.050 6.876 -2.036 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.054 7.273 -2.186 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.142 8.631 -2.391 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.380 6.098 -4.041 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.349 7.434 -4.514 1.00 32.52 H new ATOM 0 HE21 GLN A 7 11.051 6.120 -5.434 1.00 55.02 H new ATOM 0 HE22 GLN A 7 12.067 7.526 -5.768 1.00 55.02 H new ATOM 125 N SER A 8 9.140 7.565 0.574 1.00 14.14 N ATOM 126 CA SER A 8 9.112 8.272 1.850 1.00 61.41 C ATOM 127 C SER A 8 10.158 7.709 2.806 1.00 40.42 C ATOM 128 O SER A 8 10.785 8.448 3.565 1.00 20.21 O ATOM 129 CB SER A 8 7.721 8.173 2.480 1.00 43.41 C ATOM 130 OG SER A 8 7.721 8.694 3.798 1.00 72.05 O ATOM 0 H SER A 8 8.313 6.998 0.388 1.00 14.14 H new ATOM 0 HA SER A 8 9.345 9.320 1.663 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.002 8.719 1.869 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.399 7.132 2.497 1.00 43.41 H new ATOM 0 HG SER A 8 6.821 8.621 4.179 1.00 72.05 H new ATOM 136 N LYS A 9 10.340 6.393 2.766 1.00 43.50 N ATOM 137 CA LYS A 9 11.311 5.727 3.626 1.00 3.15 C ATOM 138 C LYS A 9 12.719 6.255 3.369 1.00 35.40 C ATOM 139 O LYS A 9 13.510 6.418 4.297 1.00 42.33 O ATOM 140 CB LYS A 9 11.272 4.214 3.400 1.00 44.12 C ATOM 141 CG LYS A 9 12.113 3.429 4.391 1.00 60.21 C ATOM 142 CD LYS A 9 11.490 2.079 4.703 1.00 44.23 C ATOM 143 CE LYS A 9 11.811 1.632 6.122 1.00 21.23 C ATOM 144 NZ LYS A 9 13.258 1.326 6.294 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.827 5.766 2.146 1.00 43.50 H new ATOM 0 HA LYS A 9 11.046 5.939 4.662 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.239 3.872 3.462 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.619 3.997 2.390 1.00 44.12 H new ATOM 0 HG2 LYS A 9 13.114 3.284 3.985 1.00 60.21 H new ATOM 0 HG3 LYS A 9 12.222 4.002 5.312 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.409 2.137 4.574 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.856 1.336 3.995 1.00 44.23 H new ATOM 0 HE2 LYS A 9 11.519 2.414 6.824 1.00 21.23 H new ATOM 0 HE3 LYS A 9 11.222 0.748 6.366 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 13.435 1.025 7.274 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 13.531 0.563 5.643 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 13.820 2.176 6.086 1.00 24.15 H new ATOM 158 N ILE A 10 13.024 6.519 2.102 1.00 72.33 N ATOM 159 CA ILE A 10 14.335 7.030 1.724 1.00 13.12 C ATOM 160 C ILE A 10 14.577 8.415 2.313 1.00 11.41 C ATOM 161 O ILE A 10 15.575 8.646 2.996 1.00 14.01 O ATOM 162 CB ILE A 10 14.491 7.101 0.194 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.299 5.716 -0.426 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.856 7.666 -0.174 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.461 5.728 -1.685 1.00 61.55 C ATOM 0 H ILE A 10 12.381 6.387 1.321 1.00 72.33 H new ATOM 0 HA ILE A 10 15.072 6.334 2.125 1.00 13.12 H new ATOM 0 HB ILE A 10 13.724 7.766 -0.203 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.276 5.290 -0.654 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.829 5.061 0.307 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.951 7.710 -1.259 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.958 8.669 0.240 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.637 7.024 0.233 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.367 4.712 -2.069 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.471 6.124 -1.459 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.940 6.357 -2.435 1.00 61.55 H new ATOM 177 N ARG A 11 13.655 9.335 2.045 1.00 0.13 N ATOM 178 CA ARG A 11 13.767 10.699 2.550 1.00 65.51 C ATOM 179 C ARG A 11 14.000 10.704 4.058 1.00 41.44 C ATOM 180 O ARG A 11 14.675 11.585 4.589 1.00 72.44 O ATOM 181 CB ARG A 11 12.503 11.494 2.216 1.00 15.04 C ATOM 182 CG ARG A 11 12.398 11.883 0.750 1.00 21.32 C ATOM 183 CD ARG A 11 10.963 12.196 0.358 1.00 52.43 C ATOM 184 NE ARG A 11 10.411 13.298 1.142 1.00 75.41 N ATOM 185 CZ ARG A 11 9.234 13.860 0.891 1.00 32.22 C ATOM 186 NH1 ARG A 11 8.489 13.427 -0.117 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 8.799 14.858 1.650 1.00 20.32 N ATOM 0 H ARG A 11 12.823 9.161 1.481 1.00 0.13 H new ATOM 0 HA ARG A 11 14.623 11.169 2.066 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.629 10.903 2.490 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.480 12.397 2.825 1.00 15.04 H new ATOM 0 HG2 ARG A 11 13.027 12.752 0.557 1.00 21.32 H new ATOM 0 HG3 ARG A 11 12.777 11.071 0.129 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.923 12.449 -0.701 1.00 52.43 H new ATOM 0 HD3 ARG A 11 10.347 11.308 0.497 1.00 52.43 H new ATOM 0 HE ARG A 11 10.959 13.655 1.925 1.00 75.41 H new ATOM 0 HH11 ARG A 11 8.819 12.660 -0.703 1.00 23.24 H new ATOM 0 HH12 ARG A 11 7.586 13.861 -0.307 1.00 23.24 H new ATOM 0 HH21 ARG A 11 9.369 15.194 2.427 1.00 20.32 H new ATOM 0 HH22 ARG A 11 7.895 15.289 1.457 1.00 20.32 H new ATOM 201 N ARG A 12 13.435 9.712 4.741 1.00 51.21 N ATOM 202 CA ARG A 12 13.580 9.604 6.188 1.00 65.20 C ATOM 203 C ARG A 12 14.908 8.949 6.554 1.00 74.11 C ATOM 204 O ARG A 12 15.518 9.281 7.571 1.00 62.24 O ATOM 205 CB ARG A 12 12.421 8.798 6.778 1.00 65.24 C ATOM 206 CG ARG A 12 11.257 9.656 7.245 1.00 33.21 C ATOM 207 CD ARG A 12 9.920 9.027 6.883 1.00 44.21 C ATOM 208 NE ARG A 12 9.791 7.673 7.415 1.00 72.10 N ATOM 209 CZ ARG A 12 8.627 7.051 7.564 1.00 24.40 C ATOM 210 NH1 ARG A 12 7.498 7.658 7.223 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 8.591 5.818 8.055 1.00 3.22 N ATOM 0 H ARG A 12 12.874 8.974 4.316 1.00 51.21 H new ATOM 0 HA ARG A 12 13.564 10.610 6.606 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.063 8.092 6.029 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.789 8.211 7.620 1.00 65.24 H new ATOM 0 HG2 ARG A 12 11.315 9.793 8.325 1.00 33.21 H new ATOM 0 HG3 ARG A 12 11.329 10.645 6.793 1.00 33.21 H new ATOM 0 HD2 ARG A 12 9.111 9.647 7.269 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.813 9.002 5.799 1.00 44.21 H new ATOM 0 HE ARG A 12 10.641 7.178 7.687 1.00 72.10 H new ATOM 0 HH11 ARG A 12 7.522 8.605 6.845 1.00 42.44 H new ATOM 0 HH12 ARG A 12 6.606 7.178 7.339 1.00 42.44 H new ATOM 0 HH21 ARG A 12 9.457 5.348 8.318 1.00 3.22 H new ATOM 0 HH22 ARG A 12 7.697 5.341 8.169 1.00 3.22 H new ATOM 225 N THR A 13 15.351 8.015 5.718 1.00 63.21 N ATOM 226 CA THR A 13 16.606 7.311 5.954 1.00 61.45 C ATOM 227 C THR A 13 17.803 8.206 5.657 1.00 65.10 C ATOM 228 O THR A 13 18.887 8.010 6.203 1.00 25.05 O ATOM 229 CB THR A 13 16.706 6.038 5.093 1.00 32.44 C ATOM 230 OG1 THR A 13 15.621 5.154 5.398 1.00 33.43 O ATOM 231 CG2 THR A 13 18.029 5.325 5.333 1.00 72.25 C ATOM 0 H THR A 13 14.859 7.728 4.871 1.00 63.21 H new ATOM 0 HA THR A 13 16.618 7.031 7.007 1.00 61.45 H new ATOM 0 HB THR A 13 16.653 6.330 4.044 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.849 5.377 4.837 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.077 4.429 4.714 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.853 5.990 5.073 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.106 5.045 6.384 1.00 72.25 H new ATOM 239 N ASN A 14 17.597 9.192 4.789 1.00 35.44 N ATOM 240 CA ASN A 14 18.661 10.118 4.419 1.00 14.12 C ATOM 241 C ASN A 14 19.311 10.725 5.660 1.00 52.42 C ATOM 242 O ASN A 14 20.507 10.566 5.905 1.00 32.11 O ATOM 243 CB ASN A 14 18.109 11.231 3.525 1.00 55.34 C ATOM 244 CG ASN A 14 18.403 10.991 2.057 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.828 11.898 1.341 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.177 9.764 1.600 1.00 63.12 N ATOM 0 H ASN A 14 16.704 9.370 4.329 1.00 35.44 H new ATOM 0 HA ASN A 14 19.419 9.560 3.869 1.00 14.12 H new ATOM 0 HB2 ASN A 14 17.031 11.309 3.669 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.541 12.185 3.828 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.356 9.544 0.620 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.824 9.042 2.229 1.00 63.12 H new ATOM 253 N PRO A 15 18.504 11.435 6.463 1.00 51.30 N ATOM 254 CA PRO A 15 18.978 12.078 7.693 1.00 5.31 C ATOM 255 C PRO A 15 19.328 11.066 8.778 1.00 2.14 C ATOM 256 O PRO A 15 20.386 11.151 9.401 1.00 5.33 O ATOM 257 CB PRO A 15 17.786 12.935 8.126 1.00 53.03 C ATOM 258 CG PRO A 15 16.598 12.262 7.530 1.00 61.31 C ATOM 259 CD PRO A 15 17.068 11.665 6.232 1.00 34.45 C ATOM 0 HA PRO A 15 19.893 12.647 7.529 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.709 12.986 9.212 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.883 13.959 7.765 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.211 11.491 8.196 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.790 12.974 7.362 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.544 10.737 6.003 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.899 12.341 5.394 1.00 34.45 H new ATOM 267 N ILE A 16 18.434 10.107 8.998 1.00 42.30 N ATOM 268 CA ILE A 16 18.651 9.078 10.007 1.00 23.32 C ATOM 269 C ILE A 16 19.965 8.341 9.767 1.00 15.05 C ATOM 270 O ILE A 16 20.558 7.789 10.694 1.00 12.43 O ATOM 271 CB ILE A 16 17.499 8.056 10.026 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.176 8.753 10.349 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.783 6.955 11.035 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.959 7.904 10.058 1.00 3.11 C ATOM 0 H ILE A 16 17.553 10.022 8.491 1.00 42.30 H new ATOM 0 HA ILE A 16 18.692 9.585 10.971 1.00 23.32 H new ATOM 0 HB ILE A 16 17.419 7.603 9.038 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.170 9.033 11.402 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.111 9.676 9.773 1.00 44.24 H new ATOM 0 HG21 ILE A 16 16.959 6.241 11.036 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.707 6.443 10.765 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.887 7.390 12.029 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.057 8.462 10.311 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.941 7.645 8.999 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.001 6.992 10.654 1.00 3.11 H new ATOM 286 N PHE A 17 20.415 8.337 8.516 1.00 22.53 N ATOM 287 CA PHE A 17 21.659 7.669 8.154 1.00 75.03 C ATOM 288 C PHE A 17 22.801 8.674 8.035 1.00 21.31 C ATOM 289 O PHE A 17 23.969 8.327 8.210 1.00 54.01 O ATOM 290 CB PHE A 17 21.491 6.912 6.835 1.00 72.10 C ATOM 291 CG PHE A 17 22.755 6.259 6.353 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.486 5.431 7.191 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.213 6.472 5.063 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.649 4.828 6.751 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.374 5.873 4.617 1.00 63.24 C ATOM 296 CZ PHE A 17 25.094 5.051 5.462 1.00 42.30 C ATOM 0 H PHE A 17 19.937 8.789 7.737 1.00 22.53 H new ATOM 0 HA PHE A 17 21.904 6.959 8.944 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.722 6.150 6.958 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.135 7.603 6.071 1.00 72.10 H new ATOM 0 HD1 PHE A 17 23.142 5.255 8.200 1.00 2.40 H new ATOM 0 HD2 PHE A 17 22.655 7.115 4.398 1.00 25.12 H new ATOM 0 HE1 PHE A 17 25.209 4.184 7.413 1.00 21.21 H new ATOM 0 HE2 PHE A 17 24.719 6.047 3.608 1.00 63.24 H new ATOM 0 HZ PHE A 17 26.004 4.583 5.116 1.00 42.30 H new ATOM 306 N CYS A 18 22.455 9.921 7.735 1.00 34.24 N ATOM 307 CA CYS A 18 23.450 10.977 7.591 1.00 25.42 C ATOM 308 C CYS A 18 23.947 11.446 8.955 1.00 32.04 C ATOM 309 O CYS A 18 25.071 11.931 9.084 1.00 21.51 O ATOM 310 CB CYS A 18 22.860 12.159 6.816 1.00 50.24 C ATOM 311 SG CYS A 18 23.088 12.054 5.013 1.00 40.21 S ATOM 0 H CYS A 18 21.493 10.225 7.587 1.00 34.24 H new ATOM 0 HA CYS A 18 24.296 10.572 7.036 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.794 12.226 7.033 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.317 13.080 7.176 1.00 50.24 H new ATOM 0 HG CYS A 18 22.113 11.371 4.491 1.00 40.21 H new ATOM 316 N ILE A 19 23.101 11.299 9.969 1.00 64.22 N ATOM 317 CA ILE A 19 23.455 11.706 11.324 1.00 51.21 C ATOM 318 C ILE A 19 22.848 10.763 12.357 1.00 51.32 C ATOM 319 O ILE A 19 21.736 10.266 12.181 1.00 31.33 O ATOM 320 CB ILE A 19 22.988 13.143 11.620 1.00 44.24 C ATOM 321 CG1 ILE A 19 21.523 13.320 11.217 1.00 53.54 C ATOM 322 CG2 ILE A 19 23.869 14.147 10.890 1.00 55.00 C ATOM 323 CD1 ILE A 19 20.783 14.336 12.059 1.00 63.11 C ATOM 0 H ILE A 19 22.166 10.901 9.878 1.00 64.22 H new ATOM 0 HA ILE A 19 24.542 11.665 11.392 1.00 51.21 H new ATOM 0 HB ILE A 19 23.075 13.324 12.691 1.00 44.24 H new ATOM 0 HG12 ILE A 19 21.476 13.624 10.171 1.00 53.54 H new ATOM 0 HG13 ILE A 19 21.015 12.359 11.293 1.00 53.54 H new ATOM 0 HG21 ILE A 19 23.527 15.158 11.109 1.00 55.00 H new ATOM 0 HG22 ILE A 19 24.901 14.034 11.221 1.00 55.00 H new ATOM 0 HG23 ILE A 19 23.811 13.969 9.816 1.00 55.00 H new ATOM 0 HD11 ILE A 19 19.751 14.409 11.717 1.00 63.11 H new ATOM 0 HD12 ILE A 19 20.798 14.023 13.103 1.00 63.11 H new ATOM 0 HD13 ILE A 19 21.266 15.308 11.964 1.00 63.11 H new ATOM 335 N ARG A 20 23.585 10.523 13.437 1.00 11.22 N ATOM 336 CA ARG A 20 23.119 9.641 14.499 1.00 55.53 C ATOM 337 C ARG A 20 22.887 10.421 15.791 1.00 10.22 C ATOM 338 O ARG A 20 23.171 9.929 16.883 1.00 20.14 O ATOM 339 CB ARG A 20 24.133 8.521 14.742 1.00 20.13 C ATOM 340 CG ARG A 20 25.572 9.006 14.813 1.00 32.34 C ATOM 341 CD ARG A 20 26.235 8.982 13.445 1.00 41.03 C ATOM 342 NE ARG A 20 27.258 10.017 13.314 1.00 21.41 N ATOM 343 CZ ARG A 20 27.807 10.365 12.156 1.00 1.50 C ATOM 344 NH1 ARG A 20 27.433 9.766 11.034 1.00 1.51 N1+ ATOM 345 NH2 ARG A 20 28.732 11.315 12.119 1.00 63.03 N ATOM 0 H ARG A 20 24.507 10.927 13.599 1.00 11.22 H new ATOM 0 HA ARG A 20 22.172 9.203 14.184 1.00 55.53 H new ATOM 0 HB2 ARG A 20 23.884 8.013 15.673 1.00 20.13 H new ATOM 0 HB3 ARG A 20 24.046 7.784 13.943 1.00 20.13 H new ATOM 0 HG2 ARG A 20 25.596 10.020 15.213 1.00 32.34 H new ATOM 0 HG3 ARG A 20 26.135 8.378 15.503 1.00 32.34 H new ATOM 0 HD2 ARG A 20 26.686 8.004 13.278 1.00 41.03 H new ATOM 0 HD3 ARG A 20 25.478 9.121 12.673 1.00 41.03 H new ATOM 0 HE ARG A 20 27.567 10.499 14.158 1.00 21.41 H new ATOM 0 HH11 ARG A 20 26.722 9.035 11.059 1.00 1.51 H new ATOM 0 HH12 ARG A 20 27.857 10.036 10.146 1.00 1.51 H new ATOM 0 HH21 ARG A 20 29.022 11.778 12.980 1.00 63.03 H new ATOM 0 HH22 ARG A 20 29.153 11.582 11.229 1.00 63.03 H new ATOM 359 N ARG A 21 22.371 11.638 15.657 1.00 75.24 N ATOM 360 CA ARG A 21 22.103 12.486 16.812 1.00 13.12 C ATOM 361 C ARG A 21 20.613 12.797 16.923 1.00 52.31 C ATOM 362 O ARG A 21 20.077 13.595 16.156 1.00 44.34 O ATOM 363 CB ARG A 21 22.900 13.788 16.712 1.00 25.14 C ATOM 364 CG ARG A 21 23.001 14.543 18.027 1.00 22.02 C ATOM 365 CD ARG A 21 24.188 14.069 18.851 1.00 71.50 C ATOM 366 NE ARG A 21 25.409 14.798 18.522 1.00 41.24 N ATOM 367 CZ ARG A 21 26.557 14.642 19.173 1.00 13.43 C ATOM 368 NH1 ARG A 21 26.640 13.786 20.182 1.00 22.11 N1+ ATOM 369 NH2 ARG A 21 27.625 15.342 18.813 1.00 11.51 N ATOM 0 H ARG A 21 22.130 12.059 14.760 1.00 75.24 H new ATOM 0 HA ARG A 21 22.413 11.947 17.707 1.00 13.12 H new ATOM 0 HB2 ARG A 21 23.905 13.562 16.354 1.00 25.14 H new ATOM 0 HB3 ARG A 21 22.434 14.433 15.967 1.00 25.14 H new ATOM 0 HG2 ARG A 21 23.097 15.610 17.829 1.00 22.02 H new ATOM 0 HG3 ARG A 21 22.083 14.406 18.598 1.00 22.02 H new ATOM 0 HD2 ARG A 21 23.966 14.193 19.911 1.00 71.50 H new ATOM 0 HD3 ARG A 21 24.345 13.004 18.681 1.00 71.50 H new ATOM 0 HE ARG A 21 25.379 15.464 17.750 1.00 41.24 H new ATOM 0 HH11 ARG A 21 25.821 13.245 20.460 1.00 22.11 H new ATOM 0 HH12 ARG A 21 27.523 13.668 20.680 1.00 22.11 H new ATOM 0 HH21 ARG A 21 27.565 16.000 18.036 1.00 11.51 H new ATOM 0 HH22 ARG A 21 28.506 15.222 19.313 1.00 11.51 H new ATOM 383 N ALA A 22 19.952 12.160 17.884 1.00 41.44 N ATOM 384 CA ALA A 22 18.525 12.369 18.098 1.00 21.14 C ATOM 385 C ALA A 22 18.251 12.887 19.506 1.00 11.40 C ATOM 386 O ALA A 22 18.904 12.479 20.466 1.00 30.30 O ATOM 387 CB ALA A 22 17.759 11.078 17.850 1.00 11.14 C ATOM 0 H ALA A 22 20.382 11.495 18.527 1.00 41.44 H new ATOM 0 HA ALA A 22 18.183 13.123 17.389 1.00 21.14 H new ATOM 0 HB1 ALA A 22 16.695 11.249 18.014 1.00 11.14 H new ATOM 0 HB2 ALA A 22 17.920 10.751 16.823 1.00 11.14 H new ATOM 0 HB3 ALA A 22 18.112 10.308 18.536 1.00 11.14 H new ATOM 393 N SER A 23 17.281 13.788 19.622 1.00 72.02 N ATOM 394 CA SER A 23 16.924 14.365 20.912 1.00 40.12 C ATOM 395 C SER A 23 15.654 15.202 20.801 1.00 55.40 C ATOM 396 O SER A 23 15.677 16.429 20.900 1.00 42.23 O ATOM 397 CB SER A 23 18.071 15.226 21.445 1.00 41.50 C ATOM 398 OG SER A 23 18.569 16.091 20.438 1.00 32.43 O ATOM 0 H SER A 23 16.728 14.134 18.838 1.00 72.02 H new ATOM 0 HA SER A 23 16.739 13.547 21.608 1.00 40.12 H new ATOM 0 HB2 SER A 23 17.724 15.814 22.295 1.00 41.50 H new ATOM 0 HB3 SER A 23 18.874 14.584 21.807 1.00 41.50 H new ATOM 0 HG SER A 23 17.834 16.629 20.076 1.00 32.43 H new ATOM 404 N PRO A 24 14.516 14.523 20.588 1.00 40.42 N ATOM 405 CA PRO A 24 13.213 15.183 20.459 1.00 32.43 C ATOM 406 C PRO A 24 12.730 15.777 21.777 1.00 1.03 C ATOM 407 O PRO A 24 12.146 15.079 22.607 1.00 23.21 O ATOM 408 CB PRO A 24 12.286 14.052 20.009 1.00 64.13 C ATOM 409 CG PRO A 24 12.932 12.809 20.515 1.00 24.34 C ATOM 410 CD PRO A 24 14.413 13.061 20.460 1.00 55.11 C ATOM 0 HA PRO A 24 13.249 16.024 19.766 1.00 32.43 H new ATOM 0 HB2 PRO A 24 11.284 14.174 20.421 1.00 64.13 H new ATOM 0 HB3 PRO A 24 12.184 14.032 18.924 1.00 64.13 H new ATOM 0 HG2 PRO A 24 12.611 12.589 21.533 1.00 24.34 H new ATOM 0 HG3 PRO A 24 12.659 11.950 19.902 1.00 24.34 H new ATOM 0 HD2 PRO A 24 14.938 12.549 21.267 1.00 55.11 H new ATOM 0 HD3 PRO A 24 14.846 12.708 19.524 1.00 55.11 H new ATOM 418 N THR A 25 12.975 17.070 21.966 1.00 53.12 N ATOM 419 CA THR A 25 12.565 17.756 23.184 1.00 33.22 C ATOM 420 C THR A 25 11.348 18.638 22.935 1.00 53.25 C ATOM 421 O THR A 25 11.477 19.781 22.494 1.00 44.21 O ATOM 422 CB THR A 25 13.705 18.622 23.752 1.00 13.42 C ATOM 423 OG1 THR A 25 14.169 19.538 22.754 1.00 40.31 O ATOM 424 CG2 THR A 25 14.861 17.753 24.225 1.00 12.12 C ATOM 0 H THR A 25 13.456 17.663 21.290 1.00 53.12 H new ATOM 0 HA THR A 25 12.309 16.984 23.910 1.00 33.22 H new ATOM 0 HB THR A 25 13.317 19.179 24.604 1.00 13.42 H new ATOM 0 HG1 THR A 25 13.401 19.937 22.294 1.00 40.31 H new ATOM 0 HG21 THR A 25 15.654 18.387 24.622 1.00 12.12 H new ATOM 0 HG22 THR A 25 14.512 17.077 25.005 1.00 12.12 H new ATOM 0 HG23 THR A 25 15.246 17.172 23.387 1.00 12.12 H new TER 432 THR A 25