USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 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+ -117:sc= 0.0998 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -145:sc= -0.456 (180deg=-1.93!) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.0196 K(o=-0.02,f=-1.1) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 168:sc=-0.00179 (180deg=-0.0969) USER MOD Single : A 13 THR OG1 : rot 64:sc= 1.27 USER MOD Single : A 14 ASN : amide:sc= -0.0859 X(o=-0.086,f=0) USER MOD Single : A 18 CYS SG : rot 86:sc= -0.0483 USER MOD Single : A 23 SER OG : rot 42:sc= 1.26 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.396 0.816 -0.179 1.00 52.14 N ATOM 2 CA SER A 1 2.104 0.436 -1.396 1.00 21.22 C ATOM 3 C SER A 1 3.598 0.287 -1.132 1.00 34.33 C ATOM 4 O SER A 1 4.107 0.735 -0.104 1.00 60.41 O ATOM 5 CB SER A 1 1.869 1.477 -2.494 1.00 22.23 C ATOM 6 OG SER A 1 0.513 1.491 -2.902 1.00 44.41 O ATOM 0 H1 SER A 1 0.725 0.065 0.081 1.00 52.14 H new ATOM 0 H2 SER A 1 2.080 0.951 0.593 1.00 52.14 H new ATOM 0 H3 SER A 1 0.878 1.703 -0.341 1.00 52.14 H new ATOM 0 HA SER A 1 1.714 -0.526 -1.728 1.00 21.22 H new ATOM 0 HB2 SER A 1 2.153 2.464 -2.130 1.00 22.23 H new ATOM 0 HB3 SER A 1 2.507 1.258 -3.350 1.00 22.23 H new ATOM 0 HG SER A 1 0.389 2.165 -3.602 1.00 44.41 H new ATOM 11 N LYS A 2 4.297 -0.347 -2.068 1.00 31.11 N ATOM 12 CA LYS A 2 5.735 -0.556 -1.939 1.00 70.10 C ATOM 13 C LYS A 2 6.510 0.617 -2.532 1.00 30.42 C ATOM 14 O LYS A 2 7.623 0.920 -2.100 1.00 42.54 O ATOM 15 CB LYS A 2 6.146 -1.857 -2.633 1.00 5.55 C ATOM 16 CG LYS A 2 6.160 -3.061 -1.708 1.00 12.52 C ATOM 17 CD LYS A 2 4.751 -3.488 -1.328 1.00 43.22 C ATOM 18 CE LYS A 2 4.072 -4.242 -2.460 1.00 2.30 C ATOM 19 NZ LYS A 2 3.295 -3.332 -3.346 1.00 71.42 N1+ ATOM 0 H LYS A 2 3.891 -0.725 -2.924 1.00 31.11 H new ATOM 0 HA LYS A 2 5.974 -0.627 -0.878 1.00 70.10 H new ATOM 0 HB2 LYS A 2 5.461 -2.051 -3.458 1.00 5.55 H new ATOM 0 HB3 LYS A 2 7.138 -1.730 -3.066 1.00 5.55 H new ATOM 0 HG2 LYS A 2 6.673 -3.890 -2.195 1.00 12.52 H new ATOM 0 HG3 LYS A 2 6.725 -2.822 -0.807 1.00 12.52 H new ATOM 0 HD2 LYS A 2 4.788 -4.119 -0.440 1.00 43.22 H new ATOM 0 HD3 LYS A 2 4.161 -2.609 -1.070 1.00 43.22 H new ATOM 0 HE2 LYS A 2 4.824 -4.767 -3.049 1.00 2.30 H new ATOM 0 HE3 LYS A 2 3.407 -4.999 -2.044 1.00 2.30 H new ATOM 0 HZ1 LYS A 2 2.441 -3.821 -3.683 1.00 71.42 H new ATOM 0 HZ2 LYS A 2 3.020 -2.481 -2.815 1.00 71.42 H new ATOM 0 HZ3 LYS A 2 3.880 -3.057 -4.161 1.00 71.42 H new ATOM 33 N CYS A 3 5.915 1.273 -3.521 1.00 42.35 N ATOM 34 CA CYS A 3 6.550 2.413 -4.173 1.00 12.42 C ATOM 35 C CYS A 3 6.473 3.656 -3.290 1.00 71.24 C ATOM 36 O CYS A 3 7.497 4.203 -2.883 1.00 3.34 O ATOM 37 CB CYS A 3 5.884 2.690 -5.523 1.00 72.13 C ATOM 38 SG CYS A 3 5.665 1.210 -6.562 1.00 70.53 S ATOM 0 H CYS A 3 4.994 1.036 -3.889 1.00 42.35 H new ATOM 0 HA CYS A 3 7.600 2.169 -4.336 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.909 3.146 -5.348 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.483 3.419 -6.069 1.00 72.13 H new ATOM 0 HG CYS A 3 5.093 1.545 -7.680 1.00 70.53 H new ATOM 43 N ARG A 4 5.252 4.095 -3.002 1.00 14.21 N ATOM 44 CA ARG A 4 5.041 5.272 -2.168 1.00 1.45 C ATOM 45 C ARG A 4 5.801 5.150 -0.851 1.00 13.00 C ATOM 46 O ARG A 4 6.559 6.043 -0.476 1.00 73.41 O ATOM 47 CB ARG A 4 3.549 5.469 -1.893 1.00 34.42 C ATOM 48 CG ARG A 4 3.250 6.622 -0.950 1.00 51.42 C ATOM 49 CD ARG A 4 3.701 7.952 -1.536 1.00 20.23 C ATOM 50 NE ARG A 4 4.593 8.673 -0.632 1.00 30.40 N ATOM 51 CZ ARG A 4 4.170 9.372 0.416 1.00 12.23 C ATOM 52 NH1 ARG A 4 2.874 9.441 0.692 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 5.043 10.001 1.191 1.00 2.41 N ATOM 0 H ARG A 4 4.394 3.654 -3.334 1.00 14.21 H new ATOM 0 HA ARG A 4 5.421 6.140 -2.707 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.034 5.641 -2.838 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.142 4.550 -1.470 1.00 34.42 H new ATOM 0 HG2 ARG A 4 2.180 6.658 -0.745 1.00 51.42 H new ATOM 0 HG3 ARG A 4 3.752 6.454 0.003 1.00 51.42 H new ATOM 0 HD2 ARG A 4 4.210 7.777 -2.484 1.00 20.23 H new ATOM 0 HD3 ARG A 4 2.828 8.568 -1.752 1.00 20.23 H new ATOM 0 HE ARG A 4 5.596 8.638 -0.815 1.00 30.40 H new ATOM 0 HH11 ARG A 4 2.200 8.957 0.099 1.00 75.14 H new ATOM 0 HH12 ARG A 4 2.552 9.978 1.497 1.00 75.14 H new ATOM 0 HH21 ARG A 4 6.040 9.949 0.983 1.00 2.41 H new ATOM 0 HH22 ARG A 4 4.717 10.537 1.995 1.00 2.41 H new ATOM 67 N GLN A 5 5.591 4.038 -0.154 1.00 40.52 N ATOM 68 CA GLN A 5 6.254 3.800 1.122 1.00 31.05 C ATOM 69 C GLN A 5 7.770 3.885 0.972 1.00 52.32 C ATOM 70 O GLN A 5 8.459 4.433 1.831 1.00 60.25 O ATOM 71 CB GLN A 5 5.861 2.430 1.678 1.00 51.44 C ATOM 72 CG GLN A 5 6.453 2.136 3.046 1.00 40.23 C ATOM 73 CD GLN A 5 5.827 2.970 4.146 1.00 14.04 C ATOM 74 OE1 GLN A 5 4.727 3.501 3.988 1.00 64.00 O ATOM 75 NE2 GLN A 5 6.525 3.091 5.268 1.00 62.24 N ATOM 0 H GLN A 5 4.967 3.288 -0.452 1.00 40.52 H new ATOM 0 HA GLN A 5 5.932 4.573 1.820 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.774 2.371 1.741 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.182 1.658 0.979 1.00 51.44 H new ATOM 0 HG2 GLN A 5 6.319 1.079 3.276 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.527 2.323 3.020 1.00 40.23 H new ATOM 0 HE21 GLN A 5 7.433 2.634 5.356 1.00 62.24 H new ATOM 0 HE22 GLN A 5 6.154 3.641 6.043 1.00 62.24 H new ATOM 84 N TRP A 6 8.282 3.337 -0.125 1.00 74.22 N ATOM 85 CA TRP A 6 9.716 3.350 -0.388 1.00 54.14 C ATOM 86 C TRP A 6 10.236 4.780 -0.498 1.00 12.45 C ATOM 87 O TRP A 6 11.220 5.143 0.145 1.00 70.12 O ATOM 88 CB TRP A 6 10.028 2.581 -1.672 1.00 11.32 C ATOM 89 CG TRP A 6 11.458 2.698 -2.103 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.566 2.461 -1.341 1.00 22.40 C ATOM 91 CD2 TRP A 6 11.934 3.085 -3.397 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.703 2.676 -2.083 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.342 3.059 -3.348 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.309 3.447 -4.592 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.131 3.383 -4.448 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.094 3.769 -5.683 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.492 3.735 -5.605 1.00 23.32 C ATOM 0 H TRP A 6 7.725 2.878 -0.846 1.00 74.22 H new ATOM 0 HA TRP A 6 10.218 2.864 0.449 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.786 1.529 -1.524 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.384 2.947 -2.472 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.551 2.150 -0.307 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.660 2.568 -1.747 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.232 3.475 -4.662 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.209 3.357 -4.390 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.621 4.052 -6.612 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.077 3.992 -6.476 1.00 23.32 H new ATOM 108 N GLN A 7 9.569 5.586 -1.317 1.00 64.21 N ATOM 109 CA GLN A 7 9.965 6.975 -1.511 1.00 32.52 C ATOM 110 C GLN A 7 10.110 7.693 -0.173 1.00 14.01 C ATOM 111 O GLN A 7 11.121 8.344 0.086 1.00 2.53 O ATOM 112 CB GLN A 7 8.942 7.703 -2.385 1.00 54.23 C ATOM 113 CG GLN A 7 8.722 7.048 -3.740 1.00 32.52 C ATOM 114 CD GLN A 7 8.482 8.058 -4.844 1.00 62.20 C ATOM 115 OE1 GLN A 7 9.212 8.100 -5.833 1.00 22.11 O ATOM 116 NE2 GLN A 7 7.451 8.881 -4.680 1.00 55.02 N ATOM 0 H GLN A 7 8.752 5.301 -1.857 1.00 64.21 H new ATOM 0 HA GLN A 7 10.932 6.982 -2.013 1.00 32.52 H new ATOM 0 HB2 GLN A 7 7.991 7.749 -1.855 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.272 8.731 -2.537 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.592 6.441 -3.991 1.00 32.52 H new ATOM 0 HG3 GLN A 7 7.869 6.373 -3.679 1.00 32.52 H new ATOM 0 HE21 GLN A 7 6.871 8.812 -3.844 1.00 55.02 H new ATOM 0 HE22 GLN A 7 7.240 9.582 -5.390 1.00 55.02 H new ATOM 125 N SER A 8 9.092 7.567 0.673 1.00 14.14 N ATOM 126 CA SER A 8 9.105 8.206 1.984 1.00 61.41 C ATOM 127 C SER A 8 10.163 7.577 2.885 1.00 40.42 C ATOM 128 O SER A 8 10.873 8.274 3.609 1.00 20.21 O ATOM 129 CB SER A 8 7.728 8.097 2.641 1.00 43.41 C ATOM 130 OG SER A 8 7.559 9.089 3.638 1.00 72.05 O ATOM 0 H SER A 8 8.249 7.029 0.474 1.00 14.14 H new ATOM 0 HA SER A 8 9.351 9.259 1.845 1.00 61.41 H new ATOM 0 HB2 SER A 8 6.951 8.202 1.884 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.610 7.108 3.084 1.00 43.41 H new ATOM 0 HG SER A 8 6.670 8.999 4.042 1.00 72.05 H new ATOM 136 N LYS A 9 10.261 6.253 2.835 1.00 43.50 N ATOM 137 CA LYS A 9 11.232 5.527 3.645 1.00 3.15 C ATOM 138 C LYS A 9 12.645 6.044 3.396 1.00 35.40 C ATOM 139 O LYS A 9 13.469 6.094 4.309 1.00 42.33 O ATOM 140 CB LYS A 9 11.165 4.029 3.338 1.00 44.12 C ATOM 141 CG LYS A 9 11.820 3.161 4.399 1.00 60.21 C ATOM 142 CD LYS A 9 11.237 1.758 4.409 1.00 44.23 C ATOM 143 CE LYS A 9 11.653 0.990 5.654 1.00 21.23 C ATOM 144 NZ LYS A 9 10.945 1.480 6.870 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.680 5.661 2.242 1.00 43.50 H new ATOM 0 HA LYS A 9 10.985 5.689 4.694 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.121 3.734 3.233 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.647 3.841 2.379 1.00 44.12 H new ATOM 0 HG2 LYS A 9 12.893 3.109 4.216 1.00 60.21 H new ATOM 0 HG3 LYS A 9 11.686 3.619 5.379 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.149 1.815 4.362 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.567 1.219 3.521 1.00 44.23 H new ATOM 0 HE2 LYS A 9 11.443 -0.070 5.514 1.00 21.23 H new ATOM 0 HE3 LYS A 9 12.729 1.086 5.797 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 11.096 0.812 7.652 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 11.317 2.414 7.136 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 9.927 1.557 6.672 1.00 24.15 H new ATOM 158 N ILE A 10 12.918 6.428 2.153 1.00 72.33 N ATOM 159 CA ILE A 10 14.231 6.945 1.784 1.00 13.12 C ATOM 160 C ILE A 10 14.490 8.301 2.433 1.00 11.41 C ATOM 161 O ILE A 10 15.506 8.498 3.098 1.00 14.01 O ATOM 162 CB ILE A 10 14.373 7.083 0.257 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.169 5.726 -0.420 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.736 7.659 -0.098 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.364 5.803 -1.698 1.00 61.55 C ATOM 0 H ILE A 10 12.248 6.391 1.385 1.00 72.33 H new ATOM 0 HA ILE A 10 14.966 6.226 2.145 1.00 13.12 H new ATOM 0 HB ILE A 10 13.606 7.768 -0.105 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.143 5.289 -0.640 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.667 5.054 0.276 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.821 7.751 -1.181 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.846 8.642 0.359 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.519 6.997 0.273 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.259 4.805 -2.123 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.376 6.211 -1.482 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.875 6.449 -2.412 1.00 61.55 H new ATOM 177 N ARG A 11 13.562 9.232 2.234 1.00 0.13 N ATOM 178 CA ARG A 11 13.689 10.570 2.800 1.00 65.51 C ATOM 179 C ARG A 11 13.961 10.503 4.300 1.00 41.44 C ATOM 180 O ARG A 11 14.624 11.375 4.861 1.00 72.44 O ATOM 181 CB ARG A 11 12.420 11.381 2.536 1.00 15.04 C ATOM 182 CG ARG A 11 12.675 12.868 2.353 1.00 21.32 C ATOM 183 CD ARG A 11 11.616 13.511 1.471 1.00 52.43 C ATOM 184 NE ARG A 11 11.999 13.502 0.062 1.00 75.41 N ATOM 185 CZ ARG A 11 12.843 14.376 -0.477 1.00 32.22 C ATOM 186 NH1 ARG A 11 13.388 15.324 0.274 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 13.142 14.303 -1.767 1.00 20.32 N ATOM 0 H ARG A 11 12.715 9.084 1.686 1.00 0.13 H new ATOM 0 HA ARG A 11 14.533 11.062 2.318 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.930 10.992 1.643 1.00 15.04 H new ATOM 0 HB3 ARG A 11 11.729 11.239 3.367 1.00 15.04 H new ATOM 0 HG2 ARG A 11 12.686 13.359 3.326 1.00 21.32 H new ATOM 0 HG3 ARG A 11 13.659 13.017 1.909 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.671 12.981 1.593 1.00 52.43 H new ATOM 0 HD3 ARG A 11 11.449 14.538 1.795 1.00 52.43 H new ATOM 0 HE ARG A 11 11.597 12.785 -0.542 1.00 75.41 H new ATOM 0 HH11 ARG A 11 13.160 15.383 1.266 1.00 23.24 H new ATOM 0 HH12 ARG A 11 14.036 15.994 -0.141 1.00 23.24 H new ATOM 0 HH21 ARG A 11 12.724 13.575 -2.347 1.00 20.32 H new ATOM 0 HH22 ARG A 11 13.790 14.974 -2.179 1.00 20.32 H new ATOM 201 N ARG A 12 13.441 9.462 4.943 1.00 51.21 N ATOM 202 CA ARG A 12 13.625 9.281 6.379 1.00 65.20 C ATOM 203 C ARG A 12 14.976 8.639 6.678 1.00 74.11 C ATOM 204 O ARG A 12 15.608 8.937 7.691 1.00 62.24 O ATOM 205 CB ARG A 12 12.500 8.421 6.955 1.00 65.24 C ATOM 206 CG ARG A 12 11.137 9.092 6.914 1.00 33.21 C ATOM 207 CD ARG A 12 10.130 8.362 7.789 1.00 44.21 C ATOM 208 NE ARG A 12 9.972 6.966 7.392 1.00 72.10 N ATOM 209 CZ ARG A 12 9.053 6.156 7.905 1.00 24.40 C ATOM 210 NH1 ARG A 12 8.213 6.600 8.830 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 8.971 4.897 7.494 1.00 3.22 N ATOM 0 H ARG A 12 12.889 8.732 4.493 1.00 51.21 H new ATOM 0 HA ARG A 12 13.598 10.264 6.850 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.451 7.484 6.401 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.740 8.168 7.988 1.00 65.24 H new ATOM 0 HG2 ARG A 12 11.229 10.126 7.248 1.00 33.21 H new ATOM 0 HG3 ARG A 12 10.775 9.120 5.886 1.00 33.21 H new ATOM 0 HD2 ARG A 12 10.452 8.409 8.829 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.166 8.867 7.731 1.00 44.21 H new ATOM 0 HE ARG A 12 10.602 6.592 6.682 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.271 7.567 9.150 1.00 42.44 H new ATOM 0 HH12 ARG A 12 7.509 5.975 9.222 1.00 42.44 H new ATOM 0 HH21 ARG A 12 9.614 4.550 6.783 1.00 3.22 H new ATOM 0 HH22 ARG A 12 8.265 4.276 7.889 1.00 3.22 H new ATOM 225 N THR A 13 15.414 7.753 5.787 1.00 63.21 N ATOM 226 CA THR A 13 16.688 7.066 5.955 1.00 61.45 C ATOM 227 C THR A 13 17.858 7.999 5.667 1.00 65.10 C ATOM 228 O THR A 13 18.962 7.800 6.171 1.00 25.05 O ATOM 229 CB THR A 13 16.789 5.836 5.035 1.00 32.44 C ATOM 230 OG1 THR A 13 15.711 4.933 5.304 1.00 33.43 O ATOM 231 CG2 THR A 13 18.117 5.120 5.232 1.00 72.25 C ATOM 0 H THR A 13 14.904 7.495 4.942 1.00 63.21 H new ATOM 0 HA THR A 13 16.735 6.738 6.993 1.00 61.45 H new ATOM 0 HB THR A 13 16.728 6.177 4.002 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.860 5.364 5.080 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.165 4.254 4.571 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.936 5.801 4.998 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.203 4.791 6.268 1.00 72.25 H new ATOM 239 N ASN A 14 17.609 9.019 4.852 1.00 35.44 N ATOM 240 CA ASN A 14 18.643 9.984 4.497 1.00 14.12 C ATOM 241 C ASN A 14 19.314 10.547 5.746 1.00 52.42 C ATOM 242 O ASN A 14 20.520 10.404 5.950 1.00 32.11 O ATOM 243 CB ASN A 14 18.043 11.124 3.670 1.00 55.34 C ATOM 244 CG ASN A 14 18.340 10.982 2.189 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.722 11.946 1.525 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.165 9.774 1.664 1.00 63.12 N ATOM 0 H ASN A 14 16.700 9.199 4.425 1.00 35.44 H new ATOM 0 HA ASN A 14 19.397 9.469 3.902 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.964 11.150 3.821 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.437 12.075 4.027 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.349 9.617 0.673 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.847 9.004 2.252 1.00 63.12 H new ATOM 253 N PRO A 15 18.517 11.204 6.602 1.00 51.30 N ATOM 254 CA PRO A 15 19.012 11.800 7.846 1.00 5.31 C ATOM 255 C PRO A 15 19.414 10.748 8.874 1.00 2.14 C ATOM 256 O PRO A 15 20.488 10.827 9.469 1.00 5.33 O ATOM 257 CB PRO A 15 17.816 12.611 8.351 1.00 53.03 C ATOM 258 CG PRO A 15 16.626 11.940 7.757 1.00 61.31 C ATOM 259 CD PRO A 15 17.070 11.413 6.421 1.00 34.45 C ATOM 0 HA PRO A 15 19.910 12.395 7.683 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.769 12.610 9.440 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.882 13.652 8.036 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.274 11.132 8.398 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.799 12.641 7.644 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.559 10.485 6.165 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.863 12.123 5.620 1.00 34.45 H new ATOM 267 N ILE A 16 18.544 9.763 9.077 1.00 42.30 N ATOM 268 CA ILE A 16 18.810 8.695 10.031 1.00 23.32 C ATOM 269 C ILE A 16 20.132 7.999 9.723 1.00 15.05 C ATOM 270 O ILE A 16 20.764 7.423 10.610 1.00 12.43 O ATOM 271 CB ILE A 16 17.680 7.649 10.034 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.353 8.300 10.424 1.00 44.24 C ATOM 273 CG2 ILE A 16 18.016 6.509 10.984 1.00 75.41 C ATOM 274 CD1 ILE A 16 15.146 7.438 10.128 1.00 3.11 C ATOM 0 H ILE A 16 17.650 9.684 8.593 1.00 42.30 H new ATOM 0 HA ILE A 16 18.867 9.158 11.016 1.00 23.32 H new ATOM 0 HB ILE A 16 17.581 7.241 9.028 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.371 8.532 11.489 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.252 9.247 9.893 1.00 44.24 H new ATOM 0 HG21 ILE A 16 17.208 5.778 10.975 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.942 6.030 10.665 1.00 75.41 H new ATOM 0 HG23 ILE A 16 18.139 6.901 11.994 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.240 7.964 10.431 1.00 3.11 H new ATOM 0 HD12 ILE A 16 15.103 7.227 9.060 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.224 6.501 10.680 1.00 3.11 H new ATOM 286 N PHE A 17 20.545 8.056 8.462 1.00 22.53 N ATOM 287 CA PHE A 17 21.792 7.432 8.036 1.00 75.03 C ATOM 288 C PHE A 17 22.910 8.466 7.932 1.00 21.31 C ATOM 289 O PHE A 17 24.089 8.137 8.061 1.00 54.01 O ATOM 290 CB PHE A 17 21.603 6.731 6.689 1.00 72.10 C ATOM 291 CG PHE A 17 22.863 6.114 6.153 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.367 4.946 6.703 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.543 6.702 5.098 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.526 4.376 6.211 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.702 6.136 4.602 1.00 63.24 C ATOM 296 CZ PHE A 17 25.194 4.972 5.160 1.00 42.30 C ATOM 0 H PHE A 17 20.034 8.528 7.716 1.00 22.53 H new ATOM 0 HA PHE A 17 22.073 6.693 8.786 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.845 5.955 6.795 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.223 7.451 5.964 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.848 4.476 7.525 1.00 2.40 H new ATOM 0 HD2 PHE A 17 23.163 7.612 4.659 1.00 25.12 H new ATOM 0 HE1 PHE A 17 24.909 3.466 6.648 1.00 21.21 H new ATOM 0 HE2 PHE A 17 25.223 6.603 3.779 1.00 63.24 H new ATOM 0 HZ PHE A 17 26.100 4.529 4.774 1.00 42.30 H new ATOM 306 N CYS A 18 22.529 9.717 7.697 1.00 34.24 N ATOM 307 CA CYS A 18 23.497 10.800 7.574 1.00 25.42 C ATOM 308 C CYS A 18 23.999 11.240 8.946 1.00 32.04 C ATOM 309 O CYS A 18 25.185 11.121 9.252 1.00 21.51 O ATOM 310 CB CYS A 18 22.872 11.991 6.842 1.00 50.24 C ATOM 311 SG CYS A 18 23.071 11.937 5.032 1.00 40.21 S ATOM 0 H CYS A 18 21.557 10.006 7.588 1.00 34.24 H new ATOM 0 HA CYS A 18 24.345 10.431 6.997 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.809 12.033 7.079 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.319 12.911 7.219 1.00 50.24 H new ATOM 0 HG CYS A 18 22.105 11.241 4.510 1.00 40.21 H new ATOM 316 N ILE A 19 23.087 11.749 9.768 1.00 64.22 N ATOM 317 CA ILE A 19 23.437 12.205 11.108 1.00 51.21 C ATOM 318 C ILE A 19 22.585 11.510 12.165 1.00 51.32 C ATOM 319 O ILE A 19 21.399 11.257 11.952 1.00 31.33 O ATOM 320 CB ILE A 19 23.265 13.729 11.246 1.00 44.24 C ATOM 321 CG1 ILE A 19 21.810 14.126 10.988 1.00 53.54 C ATOM 322 CG2 ILE A 19 24.196 14.456 10.288 1.00 55.00 C ATOM 323 CD1 ILE A 19 20.966 14.175 12.243 1.00 63.11 C ATOM 0 H ILE A 19 22.101 11.856 9.530 1.00 64.22 H new ATOM 0 HA ILE A 19 24.485 11.950 11.265 1.00 51.21 H new ATOM 0 HB ILE A 19 23.525 14.018 12.264 1.00 44.24 H new ATOM 0 HG12 ILE A 19 21.788 15.104 10.507 1.00 53.54 H new ATOM 0 HG13 ILE A 19 21.367 13.417 10.289 1.00 53.54 H new ATOM 0 HG21 ILE A 19 24.063 15.532 10.397 1.00 55.00 H new ATOM 0 HG22 ILE A 19 25.229 14.193 10.515 1.00 55.00 H new ATOM 0 HG23 ILE A 19 23.964 14.164 9.264 1.00 55.00 H new ATOM 0 HD11 ILE A 19 19.947 14.463 11.985 1.00 63.11 H new ATOM 0 HD12 ILE A 19 20.957 13.192 12.714 1.00 63.11 H new ATOM 0 HD13 ILE A 19 21.385 14.905 12.935 1.00 63.11 H new ATOM 335 N ARG A 20 23.197 11.206 13.305 1.00 11.22 N ATOM 336 CA ARG A 20 22.495 10.542 14.396 1.00 55.53 C ATOM 337 C ARG A 20 22.448 11.432 15.634 1.00 10.22 C ATOM 338 O ARG A 20 21.528 11.333 16.447 1.00 20.14 O ATOM 339 CB ARG A 20 23.174 9.214 14.735 1.00 20.13 C ATOM 340 CG ARG A 20 24.675 9.335 14.943 1.00 32.34 C ATOM 341 CD ARG A 20 25.448 8.828 13.735 1.00 41.03 C ATOM 342 NE ARG A 20 25.679 7.387 13.799 1.00 21.41 N ATOM 343 CZ ARG A 20 26.441 6.727 12.934 1.00 1.50 C ATOM 344 NH1 ARG A 20 27.042 7.374 11.945 1.00 1.51 N1+ ATOM 345 NH2 ARG A 20 26.603 5.415 13.057 1.00 63.03 N ATOM 0 H ARG A 20 24.178 11.409 13.497 1.00 11.22 H new ATOM 0 HA ARG A 20 21.473 10.347 14.071 1.00 55.53 H new ATOM 0 HB2 ARG A 20 22.722 8.804 15.638 1.00 20.13 H new ATOM 0 HB3 ARG A 20 22.983 8.502 13.932 1.00 20.13 H new ATOM 0 HG2 ARG A 20 24.934 10.377 15.131 1.00 32.34 H new ATOM 0 HG3 ARG A 20 24.968 8.769 15.827 1.00 32.34 H new ATOM 0 HD2 ARG A 20 24.897 9.067 12.825 1.00 41.03 H new ATOM 0 HD3 ARG A 20 26.405 9.346 13.673 1.00 41.03 H new ATOM 0 HE ARG A 20 25.231 6.859 14.548 1.00 21.41 H new ATOM 0 HH11 ARG A 20 26.920 8.382 11.846 1.00 1.51 H new ATOM 0 HH12 ARG A 20 27.626 6.864 11.283 1.00 1.51 H new ATOM 0 HH21 ARG A 20 26.142 4.913 13.816 1.00 63.03 H new ATOM 0 HH22 ARG A 20 27.188 4.909 12.392 1.00 63.03 H new ATOM 359 N ARG A 21 23.443 12.301 15.770 1.00 75.24 N ATOM 360 CA ARG A 21 23.516 13.208 16.910 1.00 13.12 C ATOM 361 C ARG A 21 22.577 14.396 16.720 1.00 52.31 C ATOM 362 O ARG A 21 23.013 15.546 16.696 1.00 44.34 O ATOM 363 CB ARG A 21 24.950 13.703 17.103 1.00 25.14 C ATOM 364 CG ARG A 21 25.550 14.337 15.858 1.00 22.02 C ATOM 365 CD ARG A 21 26.607 13.441 15.232 1.00 71.50 C ATOM 366 NE ARG A 21 27.960 13.929 15.491 1.00 41.24 N ATOM 367 CZ ARG A 21 28.467 15.020 14.929 1.00 13.43 C ATOM 368 NH1 ARG A 21 27.738 15.734 14.083 1.00 22.11 N1+ ATOM 369 NH2 ARG A 21 29.705 15.401 15.214 1.00 11.51 N ATOM 0 H ARG A 21 24.211 12.397 15.105 1.00 75.24 H new ATOM 0 HA ARG A 21 23.205 12.660 17.800 1.00 13.12 H new ATOM 0 HB2 ARG A 21 24.968 14.430 17.915 1.00 25.14 H new ATOM 0 HB3 ARG A 21 25.576 12.865 17.411 1.00 25.14 H new ATOM 0 HG2 ARG A 21 24.761 14.533 15.132 1.00 22.02 H new ATOM 0 HG3 ARG A 21 25.993 15.299 16.115 1.00 22.02 H new ATOM 0 HD2 ARG A 21 26.505 12.430 15.626 1.00 71.50 H new ATOM 0 HD3 ARG A 21 26.442 13.383 14.156 1.00 71.50 H new ATOM 0 HE ARG A 21 28.547 13.403 16.139 1.00 41.24 H new ATOM 0 HH11 ARG A 21 26.785 15.446 13.862 1.00 22.11 H new ATOM 0 HH12 ARG A 21 28.130 16.572 13.653 1.00 22.11 H new ATOM 0 HH21 ARG A 21 30.269 14.856 15.866 1.00 11.51 H new ATOM 0 HH22 ARG A 21 30.093 16.239 14.781 1.00 11.51 H new ATOM 383 N ALA A 22 21.287 14.108 16.587 1.00 41.44 N ATOM 384 CA ALA A 22 20.286 15.152 16.401 1.00 21.14 C ATOM 385 C ALA A 22 19.808 15.698 17.742 1.00 11.40 C ATOM 386 O ALA A 22 18.616 15.659 18.049 1.00 30.30 O ATOM 387 CB ALA A 22 19.111 14.619 15.595 1.00 11.14 C ATOM 0 H ALA A 22 20.910 13.160 16.605 1.00 41.44 H new ATOM 0 HA ALA A 22 20.748 15.971 15.849 1.00 21.14 H new ATOM 0 HB1 ALA A 22 18.372 15.409 15.464 1.00 11.14 H new ATOM 0 HB2 ALA A 22 19.461 14.284 14.619 1.00 11.14 H new ATOM 0 HB3 ALA A 22 18.657 13.781 16.124 1.00 11.14 H new ATOM 393 N SER A 23 20.743 16.206 18.537 1.00 72.02 N ATOM 394 CA SER A 23 20.417 16.755 19.848 1.00 40.12 C ATOM 395 C SER A 23 21.627 17.455 20.460 1.00 55.40 C ATOM 396 O SER A 23 22.250 16.962 21.401 1.00 42.23 O ATOM 397 CB SER A 23 19.927 15.647 20.782 1.00 41.50 C ATOM 398 OG SER A 23 18.521 15.488 20.693 1.00 32.43 O ATOM 0 H SER A 23 21.733 16.249 18.296 1.00 72.02 H new ATOM 0 HA SER A 23 19.621 17.489 19.719 1.00 40.12 H new ATOM 0 HB2 SER A 23 20.419 14.708 20.527 1.00 41.50 H new ATOM 0 HB3 SER A 23 20.205 15.884 21.809 1.00 41.50 H new ATOM 0 HG SER A 23 18.244 15.547 19.755 1.00 32.43 H new ATOM 404 N PRO A 24 21.968 18.631 19.915 1.00 40.42 N ATOM 405 CA PRO A 24 23.105 19.425 20.391 1.00 32.43 C ATOM 406 C PRO A 24 22.855 20.025 21.770 1.00 1.03 C ATOM 407 O PRO A 24 22.196 21.058 21.900 1.00 23.21 O ATOM 408 CB PRO A 24 23.230 20.531 19.341 1.00 64.13 C ATOM 409 CG PRO A 24 21.863 20.660 18.761 1.00 24.34 C ATOM 410 CD PRO A 24 21.270 19.278 18.791 1.00 55.11 C ATOM 0 HA PRO A 24 24.006 18.821 20.503 1.00 32.43 H new ATOM 0 HB2 PRO A 24 23.559 21.468 19.790 1.00 64.13 H new ATOM 0 HB3 PRO A 24 23.961 20.270 18.576 1.00 64.13 H new ATOM 0 HG2 PRO A 24 21.257 21.357 19.340 1.00 24.34 H new ATOM 0 HG3 PRO A 24 21.906 21.045 17.742 1.00 24.34 H new ATOM 0 HD2 PRO A 24 20.192 19.307 18.950 1.00 55.11 H new ATOM 0 HD3 PRO A 24 21.440 18.748 17.854 1.00 55.11 H new ATOM 418 N THR A 25 23.386 19.373 22.800 1.00 53.12 N ATOM 419 CA THR A 25 23.220 19.842 24.170 1.00 33.22 C ATOM 420 C THR A 25 24.518 19.708 24.958 1.00 53.25 C ATOM 421 O THR A 25 25.336 18.830 24.681 1.00 44.21 O ATOM 422 CB THR A 25 22.107 19.066 24.898 1.00 13.42 C ATOM 423 OG1 THR A 25 21.020 18.812 24.003 1.00 40.31 O ATOM 424 CG2 THR A 25 21.606 19.844 26.106 1.00 12.12 C ATOM 0 H THR A 25 23.935 18.518 22.711 1.00 53.12 H new ATOM 0 HA THR A 25 22.941 20.894 24.113 1.00 33.22 H new ATOM 0 HB THR A 25 22.521 18.118 25.242 1.00 13.42 H new ATOM 0 HG1 THR A 25 20.317 18.317 24.474 1.00 40.31 H new ATOM 0 HG21 THR A 25 20.820 19.276 26.604 1.00 12.12 H new ATOM 0 HG22 THR A 25 22.430 20.009 26.800 1.00 12.12 H new ATOM 0 HG23 THR A 25 21.208 20.805 25.780 1.00 12.12 H new TER 432 THR A 25