USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0543 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.103 K(o=-0.1,f=-0.7) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 8 SER OG : rot 80:sc= 0.723 USER MOD Single : A 9 LYS NZ :NH3+ -154:sc= -0.0942 (180deg=-0.5) USER MOD Single : A 13 THR OG1 : rot 85:sc= 1.23 USER MOD Single : A 14 ASN : amide:sc= -0.0648 X(o=-0.065,f=0) USER MOD Single : A 18 CYS SG : rot 87:sc= -0.0382 USER MOD Single : A 23 SER OG : rot 40:sc= 0.968 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0363 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.190 -1.610 -6.528 1.00 52.14 N ATOM 2 CA SER A 1 4.820 -2.115 -5.212 1.00 21.22 C ATOM 3 C SER A 1 5.644 -1.440 -4.119 1.00 34.33 C ATOM 4 O SER A 1 6.853 -1.258 -4.260 1.00 60.41 O ATOM 5 CB SER A 1 5.017 -3.631 -5.151 1.00 22.23 C ATOM 6 OG SER A 1 4.221 -4.209 -4.129 1.00 44.41 O ATOM 0 H1 SER A 1 4.617 -2.083 -7.255 1.00 52.14 H new ATOM 0 H2 SER A 1 5.021 -0.585 -6.567 1.00 52.14 H new ATOM 0 H3 SER A 1 6.197 -1.801 -6.703 1.00 52.14 H new ATOM 0 HA SER A 1 3.768 -1.885 -5.044 1.00 21.22 H new ATOM 0 HB2 SER A 1 4.757 -4.074 -6.113 1.00 22.23 H new ATOM 0 HB3 SER A 1 6.068 -3.857 -4.970 1.00 22.23 H new ATOM 0 HG SER A 1 4.364 -5.178 -4.112 1.00 44.41 H new ATOM 11 N LYS A 2 4.979 -1.070 -3.030 1.00 31.11 N ATOM 12 CA LYS A 2 5.647 -0.415 -1.911 1.00 70.10 C ATOM 13 C LYS A 2 6.461 0.783 -2.389 1.00 30.42 C ATOM 14 O LYS A 2 7.484 1.128 -1.796 1.00 42.54 O ATOM 15 CB LYS A 2 6.558 -1.407 -1.184 1.00 5.55 C ATOM 16 CG LYS A 2 5.811 -2.362 -0.269 1.00 12.52 C ATOM 17 CD LYS A 2 5.283 -3.566 -1.032 1.00 43.22 C ATOM 18 CE LYS A 2 6.415 -4.463 -1.508 1.00 2.30 C ATOM 19 NZ LYS A 2 6.052 -5.904 -1.428 1.00 71.42 N1+ ATOM 0 H LYS A 2 3.978 -1.212 -2.898 1.00 31.11 H new ATOM 0 HA LYS A 2 4.882 -0.060 -1.221 1.00 70.10 H new ATOM 0 HB2 LYS A 2 7.114 -1.985 -1.922 1.00 5.55 H new ATOM 0 HB3 LYS A 2 7.290 -0.852 -0.597 1.00 5.55 H new ATOM 0 HG2 LYS A 2 6.474 -2.697 0.528 1.00 12.52 H new ATOM 0 HG3 LYS A 2 4.981 -1.838 0.206 1.00 12.52 H new ATOM 0 HD2 LYS A 2 4.609 -4.137 -0.393 1.00 43.22 H new ATOM 0 HD3 LYS A 2 4.700 -3.228 -1.889 1.00 43.22 H new ATOM 0 HE2 LYS A 2 6.671 -4.210 -2.537 1.00 2.30 H new ATOM 0 HE3 LYS A 2 7.303 -4.278 -0.904 1.00 2.30 H new ATOM 0 HZ1 LYS A 2 6.850 -6.482 -1.761 1.00 71.42 H new ATOM 0 HZ2 LYS A 2 5.832 -6.152 -0.442 1.00 71.42 H new ATOM 0 HZ3 LYS A 2 5.220 -6.086 -2.025 1.00 71.42 H new ATOM 33 N CYS A 3 6.000 1.415 -3.463 1.00 42.35 N ATOM 34 CA CYS A 3 6.685 2.575 -4.021 1.00 12.42 C ATOM 35 C CYS A 3 6.500 3.798 -3.125 1.00 71.24 C ATOM 36 O CYS A 3 7.472 4.425 -2.707 1.00 3.34 O ATOM 37 CB CYS A 3 6.162 2.876 -5.426 1.00 72.13 C ATOM 38 SG CYS A 3 6.835 4.401 -6.161 1.00 70.53 S ATOM 0 H CYS A 3 5.154 1.143 -3.965 1.00 42.35 H new ATOM 0 HA CYS A 3 7.749 2.345 -4.079 1.00 12.42 H new ATOM 0 HB2 CYS A 3 6.400 2.036 -6.078 1.00 72.13 H new ATOM 0 HB3 CYS A 3 5.075 2.953 -5.389 1.00 72.13 H new ATOM 0 HG CYS A 3 6.335 4.568 -7.349 1.00 70.53 H new ATOM 43 N ARG A 4 5.245 4.129 -2.838 1.00 14.21 N ATOM 44 CA ARG A 4 4.932 5.275 -1.994 1.00 1.45 C ATOM 45 C ARG A 4 5.668 5.186 -0.660 1.00 13.00 C ATOM 46 O ARG A 4 6.212 6.177 -0.173 1.00 73.41 O ATOM 47 CB ARG A 4 3.424 5.362 -1.752 1.00 34.42 C ATOM 48 CG ARG A 4 2.599 5.319 -3.028 1.00 51.42 C ATOM 49 CD ARG A 4 3.010 6.421 -3.994 1.00 20.23 C ATOM 50 NE ARG A 4 2.787 7.751 -3.433 1.00 30.40 N ATOM 51 CZ ARG A 4 1.598 8.341 -3.394 1.00 12.23 C ATOM 52 NH1 ARG A 4 0.530 7.723 -3.878 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 1.475 9.553 -2.868 1.00 2.41 N ATOM 0 H ARG A 4 4.429 3.620 -3.178 1.00 14.21 H new ATOM 0 HA ARG A 4 5.262 6.176 -2.512 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.120 4.539 -1.105 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.203 6.286 -1.217 1.00 34.42 H new ATOM 0 HG2 ARG A 4 2.720 4.348 -3.509 1.00 51.42 H new ATOM 0 HG3 ARG A 4 1.542 5.424 -2.783 1.00 51.42 H new ATOM 0 HD2 ARG A 4 4.064 6.306 -4.248 1.00 20.23 H new ATOM 0 HD3 ARG A 4 2.446 6.319 -4.921 1.00 20.23 H new ATOM 0 HE ARG A 4 3.588 8.254 -3.051 1.00 30.40 H new ATOM 0 HH11 ARG A 4 0.620 6.791 -4.282 1.00 75.14 H new ATOM 0 HH12 ARG A 4 -0.382 8.180 -3.846 1.00 75.14 H new ATOM 0 HH21 ARG A 4 2.294 10.032 -2.493 1.00 2.41 H new ATOM 0 HH22 ARG A 4 0.561 10.006 -2.838 1.00 2.41 H new ATOM 67 N GLN A 5 5.678 3.992 -0.075 1.00 40.52 N ATOM 68 CA GLN A 5 6.346 3.775 1.203 1.00 31.05 C ATOM 69 C GLN A 5 7.860 3.861 1.048 1.00 52.32 C ATOM 70 O GLN A 5 8.550 4.426 1.898 1.00 60.25 O ATOM 71 CB GLN A 5 5.957 2.412 1.780 1.00 51.44 C ATOM 72 CG GLN A 5 6.757 2.023 3.012 1.00 40.23 C ATOM 73 CD GLN A 5 6.672 3.059 4.115 1.00 14.04 C ATOM 74 OE1 GLN A 5 5.658 3.744 4.263 1.00 64.00 O ATOM 75 NE2 GLN A 5 7.737 3.180 4.899 1.00 62.24 N ATOM 0 H GLN A 5 5.232 3.162 -0.465 1.00 40.52 H new ATOM 0 HA GLN A 5 6.025 4.558 1.890 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.897 2.423 2.034 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.093 1.650 1.013 1.00 51.44 H new ATOM 0 HG2 GLN A 5 6.394 1.067 3.389 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.801 1.881 2.732 1.00 40.23 H new ATOM 0 HE21 GLN A 5 8.556 2.593 4.741 1.00 62.24 H new ATOM 0 HE22 GLN A 5 7.736 3.860 5.659 1.00 62.24 H new ATOM 84 N TRP A 6 8.371 3.298 -0.041 1.00 74.22 N ATOM 85 CA TRP A 6 9.805 3.311 -0.307 1.00 54.14 C ATOM 86 C TRP A 6 10.315 4.738 -0.472 1.00 12.45 C ATOM 87 O TRP A 6 11.280 5.140 0.179 1.00 70.12 O ATOM 88 CB TRP A 6 10.119 2.496 -1.563 1.00 11.32 C ATOM 89 CG TRP A 6 11.548 2.609 -2.002 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.659 2.413 -1.233 1.00 22.40 C ATOM 91 CD2 TRP A 6 12.018 2.945 -3.312 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.792 2.606 -1.986 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.426 2.934 -3.265 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.387 3.253 -4.520 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.210 3.220 -4.379 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.167 3.537 -5.625 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.565 3.518 -5.549 1.00 23.32 C ATOM 0 H TRP A 6 7.814 2.827 -0.754 1.00 74.22 H new ATOM 0 HA TRP A 6 10.312 2.860 0.546 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.886 1.448 -1.375 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.470 2.827 -2.374 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.649 2.146 -0.187 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.750 2.519 -1.648 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.309 3.269 -4.589 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.288 3.207 -4.322 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.690 3.778 -6.564 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.146 3.743 -6.431 1.00 23.32 H new ATOM 108 N GLN A 7 9.661 5.500 -1.343 1.00 64.21 N ATOM 109 CA GLN A 7 10.051 6.883 -1.592 1.00 32.52 C ATOM 110 C GLN A 7 10.157 7.662 -0.285 1.00 14.01 C ATOM 111 O GLN A 7 11.151 8.342 -0.036 1.00 2.53 O ATOM 112 CB GLN A 7 9.043 7.558 -2.523 1.00 54.23 C ATOM 113 CG GLN A 7 9.016 6.967 -3.923 1.00 32.52 C ATOM 114 CD GLN A 7 10.044 7.595 -4.842 1.00 62.20 C ATOM 115 OE1 GLN A 7 11.136 7.965 -4.411 1.00 22.11 O ATOM 116 NE2 GLN A 7 9.701 7.719 -6.119 1.00 55.02 N ATOM 0 H GLN A 7 8.859 5.183 -1.888 1.00 64.21 H new ATOM 0 HA GLN A 7 11.030 6.879 -2.071 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.048 7.479 -2.085 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.278 8.620 -2.591 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.195 5.894 -3.863 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.022 7.101 -4.351 1.00 32.52 H new ATOM 0 HE21 GLN A 7 8.785 7.399 -6.435 1.00 55.02 H new ATOM 0 HE22 GLN A 7 10.353 8.134 -6.784 1.00 55.02 H new ATOM 125 N SER A 8 9.124 7.557 0.545 1.00 14.14 N ATOM 126 CA SER A 8 9.098 8.256 1.825 1.00 61.41 C ATOM 127 C SER A 8 10.141 7.680 2.779 1.00 40.42 C ATOM 128 O SER A 8 10.778 8.413 3.536 1.00 20.21 O ATOM 129 CB SER A 8 7.707 8.160 2.455 1.00 43.41 C ATOM 130 OG SER A 8 6.699 8.495 1.517 1.00 72.05 O ATOM 0 H SER A 8 8.294 6.995 0.354 1.00 14.14 H new ATOM 0 HA SER A 8 9.335 9.304 1.643 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.541 7.149 2.826 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.646 8.829 3.314 1.00 43.41 H new ATOM 0 HG SER A 8 6.523 7.725 0.937 1.00 72.05 H new ATOM 136 N LYS A 9 10.310 6.363 2.735 1.00 43.50 N ATOM 137 CA LYS A 9 11.276 5.687 3.593 1.00 3.15 C ATOM 138 C LYS A 9 12.688 6.212 3.343 1.00 35.40 C ATOM 139 O LYS A 9 13.481 6.351 4.274 1.00 42.33 O ATOM 140 CB LYS A 9 11.232 4.177 3.353 1.00 44.12 C ATOM 141 CG LYS A 9 12.022 3.376 4.374 1.00 60.21 C ATOM 142 CD LYS A 9 11.385 2.021 4.634 1.00 44.23 C ATOM 143 CE LYS A 9 12.428 0.975 4.998 1.00 21.23 C ATOM 144 NZ LYS A 9 13.342 0.683 3.859 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.791 5.742 2.114 1.00 43.50 H new ATOM 0 HA LYS A 9 11.010 5.892 4.630 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.194 3.845 3.368 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.621 3.964 2.357 1.00 44.12 H new ATOM 0 HG2 LYS A 9 13.043 3.237 4.018 1.00 60.21 H new ATOM 0 HG3 LYS A 9 12.084 3.935 5.308 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.659 2.108 5.442 1.00 44.23 H new ATOM 0 HD3 LYS A 9 10.839 1.699 3.748 1.00 44.23 H new ATOM 0 HE2 LYS A 9 13.010 1.324 5.851 1.00 21.23 H new ATOM 0 HE3 LYS A 9 11.929 0.057 5.308 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 13.724 -0.279 3.958 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 12.817 0.757 2.965 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 14.125 1.367 3.858 1.00 24.15 H new ATOM 158 N ILE A 10 12.991 6.501 2.083 1.00 72.33 N ATOM 159 CA ILE A 10 14.305 7.012 1.712 1.00 13.12 C ATOM 160 C ILE A 10 14.545 8.394 2.309 1.00 11.41 C ATOM 161 O ILE A 10 15.544 8.621 2.993 1.00 14.01 O ATOM 162 CB ILE A 10 14.468 7.091 0.183 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.275 5.708 -0.445 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.834 7.656 -0.176 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.446 5.730 -1.709 1.00 61.55 C ATOM 0 H ILE A 10 12.345 6.390 1.301 1.00 72.33 H new ATOM 0 HA ILE A 10 15.040 6.313 2.111 1.00 13.12 H new ATOM 0 HB ILE A 10 13.704 7.760 -0.215 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.252 5.280 -0.668 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.797 5.051 0.282 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.934 7.705 -1.260 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.936 8.657 0.244 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.613 7.011 0.231 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.350 4.717 -2.099 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.456 6.129 -1.488 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.933 6.361 -2.453 1.00 61.55 H new ATOM 177 N ARG A 11 13.623 9.314 2.048 1.00 0.13 N ATOM 178 CA ARG A 11 13.733 10.676 2.560 1.00 65.51 C ATOM 179 C ARG A 11 13.964 10.670 4.069 1.00 41.44 C ATOM 180 O ARG A 11 14.612 11.567 4.611 1.00 72.44 O ATOM 181 CB ARG A 11 12.472 11.472 2.228 1.00 15.04 C ATOM 182 CG ARG A 11 12.730 12.952 1.994 1.00 21.32 C ATOM 183 CD ARG A 11 11.619 13.588 1.175 1.00 52.43 C ATOM 184 NE ARG A 11 11.911 13.562 -0.256 1.00 75.41 N ATOM 185 CZ ARG A 11 11.324 14.361 -1.141 1.00 32.22 C ATOM 186 NH1 ARG A 11 10.420 15.246 -0.744 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 11.643 14.277 -2.426 1.00 20.32 N ATOM 0 H ARG A 11 12.790 9.142 1.485 1.00 0.13 H new ATOM 0 HA ARG A 11 14.589 11.151 2.080 1.00 65.51 H new ATOM 0 HB2 ARG A 11 12.008 11.047 1.338 1.00 15.04 H new ATOM 0 HB3 ARG A 11 11.757 11.361 3.043 1.00 15.04 H new ATOM 0 HG2 ARG A 11 12.815 13.464 2.953 1.00 21.32 H new ATOM 0 HG3 ARG A 11 13.682 13.080 1.479 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.683 13.062 1.364 1.00 52.43 H new ATOM 0 HD3 ARG A 11 11.476 14.619 1.497 1.00 52.43 H new ATOM 0 HE ARG A 11 12.603 12.894 -0.595 1.00 75.41 H new ATOM 0 HH11 ARG A 11 10.173 15.315 0.243 1.00 23.24 H new ATOM 0 HH12 ARG A 11 9.971 15.858 -1.426 1.00 23.24 H new ATOM 0 HH21 ARG A 11 12.339 13.599 -2.735 1.00 20.32 H new ATOM 0 HH22 ARG A 11 11.192 14.891 -3.105 1.00 20.32 H new ATOM 201 N ARG A 12 13.427 9.657 4.741 1.00 51.21 N ATOM 202 CA ARG A 12 13.572 9.538 6.187 1.00 65.20 C ATOM 203 C ARG A 12 14.906 8.888 6.548 1.00 74.11 C ATOM 204 O ARG A 12 15.514 9.218 7.566 1.00 62.24 O ATOM 205 CB ARG A 12 12.419 8.719 6.771 1.00 65.24 C ATOM 206 CG ARG A 12 11.148 9.523 6.982 1.00 33.21 C ATOM 207 CD ARG A 12 10.170 8.792 7.890 1.00 44.21 C ATOM 208 NE ARG A 12 9.632 7.591 7.259 1.00 72.10 N ATOM 209 CZ ARG A 12 8.675 6.843 7.798 1.00 24.40 C ATOM 210 NH1 ARG A 12 8.155 7.171 8.973 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 8.236 5.764 7.162 1.00 3.22 N ATOM 0 H ARG A 12 12.888 8.907 4.308 1.00 51.21 H new ATOM 0 HA ARG A 12 13.549 10.541 6.613 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.204 7.883 6.105 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.733 8.294 7.724 1.00 65.24 H new ATOM 0 HG2 ARG A 12 11.397 10.491 7.417 1.00 33.21 H new ATOM 0 HG3 ARG A 12 10.676 9.718 6.019 1.00 33.21 H new ATOM 0 HD2 ARG A 12 10.671 8.520 8.819 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.351 9.461 8.154 1.00 44.21 H new ATOM 0 HE ARG A 12 10.011 7.310 6.355 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.489 7.999 9.465 1.00 42.44 H new ATOM 0 HH12 ARG A 12 7.421 6.595 9.384 1.00 42.44 H new ATOM 0 HH21 ARG A 12 8.633 5.508 6.258 1.00 3.22 H new ATOM 0 HH22 ARG A 12 7.501 5.191 7.577 1.00 3.22 H new ATOM 225 N THR A 13 15.353 7.962 5.706 1.00 63.21 N ATOM 226 CA THR A 13 16.612 7.265 5.937 1.00 61.45 C ATOM 227 C THR A 13 17.803 8.170 5.643 1.00 65.10 C ATOM 228 O THR A 13 18.890 7.977 6.187 1.00 25.05 O ATOM 229 CB THR A 13 16.720 5.998 5.067 1.00 32.44 C ATOM 230 OG1 THR A 13 15.626 5.118 5.348 1.00 33.43 O ATOM 231 CG2 THR A 13 18.035 5.277 5.323 1.00 72.25 C ATOM 0 H THR A 13 14.862 7.677 4.858 1.00 63.21 H new ATOM 0 HA THR A 13 16.626 6.979 6.989 1.00 61.45 H new ATOM 0 HB THR A 13 16.686 6.298 4.020 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.851 5.376 4.806 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.089 4.386 4.698 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.866 5.940 5.082 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.093 4.988 6.372 1.00 72.25 H new ATOM 239 N ASN A 14 17.592 9.159 4.781 1.00 35.44 N ATOM 240 CA ASN A 14 18.650 10.095 4.416 1.00 14.12 C ATOM 241 C ASN A 14 19.296 10.696 5.660 1.00 52.42 C ATOM 242 O ASN A 14 20.493 10.544 5.903 1.00 32.11 O ATOM 243 CB ASN A 14 18.090 11.208 3.529 1.00 55.34 C ATOM 244 CG ASN A 14 18.395 10.986 2.061 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.817 11.903 1.356 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.180 9.762 1.591 1.00 63.12 N ATOM 0 H ASN A 14 16.698 9.333 4.322 1.00 35.44 H new ATOM 0 HA ASN A 14 19.412 9.547 3.862 1.00 14.12 H new ATOM 0 HB2 ASN A 14 17.011 11.271 3.668 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.508 12.164 3.843 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.365 9.552 0.610 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.830 9.032 2.211 1.00 63.12 H new ATOM 253 N PRO A 15 18.486 11.397 6.468 1.00 51.30 N ATOM 254 CA PRO A 15 18.956 12.035 7.701 1.00 5.31 C ATOM 255 C PRO A 15 19.314 11.019 8.779 1.00 2.14 C ATOM 256 O PRO A 15 20.372 11.108 9.402 1.00 5.33 O ATOM 257 CB PRO A 15 17.760 12.883 8.141 1.00 53.03 C ATOM 258 CG PRO A 15 16.575 12.206 7.542 1.00 61.31 C ATOM 259 CD PRO A 15 17.048 11.620 6.239 1.00 34.45 C ATOM 0 HA PRO A 15 19.867 12.611 7.540 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.684 12.927 9.227 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.851 13.910 7.786 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.194 11.429 8.204 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.762 12.914 7.380 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.529 10.690 6.005 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.874 12.301 5.406 1.00 34.45 H new ATOM 267 N ILE A 16 18.426 10.054 8.995 1.00 42.30 N ATOM 268 CA ILE A 16 18.651 9.020 9.997 1.00 23.32 C ATOM 269 C ILE A 16 19.969 8.293 9.751 1.00 15.05 C ATOM 270 O ILE A 16 20.566 7.739 10.675 1.00 12.43 O ATOM 271 CB ILE A 16 17.505 7.991 10.011 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.177 8.678 10.340 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.798 6.886 11.014 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.965 7.823 10.045 1.00 3.11 C ATOM 0 H ILE A 16 17.544 9.967 8.489 1.00 42.30 H new ATOM 0 HA ILE A 16 18.690 9.521 10.964 1.00 23.32 H new ATOM 0 HB ILE A 16 17.426 7.544 9.020 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.170 8.952 11.395 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.105 9.604 9.770 1.00 44.24 H new ATOM 0 HG21 ILE A 16 16.979 6.167 11.012 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.725 6.382 10.740 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.901 7.317 12.010 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.060 8.373 10.302 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.947 7.571 8.985 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.013 6.908 10.635 1.00 3.11 H new ATOM 286 N PHE A 17 20.418 8.300 8.501 1.00 22.53 N ATOM 287 CA PHE A 17 21.666 7.641 8.134 1.00 75.03 C ATOM 288 C PHE A 17 22.802 8.654 8.019 1.00 21.31 C ATOM 289 O PHE A 17 23.973 8.313 8.191 1.00 54.01 O ATOM 290 CB PHE A 17 21.501 6.891 6.810 1.00 72.10 C ATOM 291 CG PHE A 17 22.769 6.248 6.323 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.422 6.736 5.204 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.305 5.156 6.985 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.589 6.147 4.753 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.471 4.563 6.541 1.00 63.24 C ATOM 296 CZ PHE A 17 25.113 5.058 5.422 1.00 42.30 C ATOM 0 H PHE A 17 19.937 8.754 7.725 1.00 22.53 H new ATOM 0 HA PHE A 17 21.916 6.928 8.919 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.736 6.123 6.929 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.140 7.585 6.051 1.00 72.10 H new ATOM 0 HD1 PHE A 17 23.015 7.587 4.677 1.00 2.40 H new ATOM 0 HD2 PHE A 17 22.806 4.763 7.858 1.00 25.12 H new ATOM 0 HE1 PHE A 17 25.090 6.538 3.879 1.00 21.21 H new ATOM 0 HE2 PHE A 17 24.880 3.714 7.068 1.00 63.24 H new ATOM 0 HZ PHE A 17 26.023 4.594 5.071 1.00 42.30 H new ATOM 306 N CYS A 18 22.448 9.901 7.727 1.00 34.24 N ATOM 307 CA CYS A 18 23.434 10.965 7.588 1.00 25.42 C ATOM 308 C CYS A 18 23.919 11.439 8.955 1.00 32.04 C ATOM 309 O CYS A 18 25.040 11.930 9.091 1.00 21.51 O ATOM 310 CB CYS A 18 22.843 12.140 6.809 1.00 50.24 C ATOM 311 SG CYS A 18 23.084 12.034 5.006 1.00 40.21 S ATOM 0 H CYS A 18 21.483 10.199 7.582 1.00 34.24 H new ATOM 0 HA CYS A 18 24.286 10.566 7.038 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.775 12.201 7.019 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.292 13.065 7.171 1.00 50.24 H new ATOM 0 HG CYS A 18 22.113 11.350 4.478 1.00 40.21 H new ATOM 316 N ILE A 19 23.067 11.288 9.964 1.00 64.22 N ATOM 317 CA ILE A 19 23.409 11.699 11.320 1.00 51.21 C ATOM 318 C ILE A 19 22.738 10.799 12.352 1.00 51.32 C ATOM 319 O ILE A 19 21.594 10.383 12.177 1.00 31.33 O ATOM 320 CB ILE A 19 22.998 13.160 11.585 1.00 44.24 C ATOM 321 CG1 ILE A 19 21.496 13.340 11.360 1.00 53.54 C ATOM 322 CG2 ILE A 19 23.791 14.103 10.691 1.00 55.00 C ATOM 323 CD1 ILE A 19 20.999 14.733 11.677 1.00 63.11 C ATOM 0 H ILE A 19 22.135 10.884 9.868 1.00 64.22 H new ATOM 0 HA ILE A 19 24.491 11.611 11.414 1.00 51.21 H new ATOM 0 HB ILE A 19 23.221 13.402 12.624 1.00 44.24 H new ATOM 0 HG12 ILE A 19 21.262 13.108 10.321 1.00 53.54 H new ATOM 0 HG13 ILE A 19 20.956 12.621 11.977 1.00 53.54 H new ATOM 0 HG21 ILE A 19 23.490 15.132 10.889 1.00 55.00 H new ATOM 0 HG22 ILE A 19 24.855 13.990 10.897 1.00 55.00 H new ATOM 0 HG23 ILE A 19 23.596 13.863 9.646 1.00 55.00 H new ATOM 0 HD11 ILE A 19 19.926 14.787 11.494 1.00 63.11 H new ATOM 0 HD12 ILE A 19 21.201 14.962 12.723 1.00 63.11 H new ATOM 0 HD13 ILE A 19 21.512 15.456 11.042 1.00 63.11 H new ATOM 335 N ARG A 20 23.459 10.506 13.430 1.00 11.22 N ATOM 336 CA ARG A 20 22.934 9.656 14.492 1.00 55.53 C ATOM 337 C ARG A 20 22.694 10.462 15.764 1.00 10.22 C ATOM 338 O ARG A 20 22.984 10.001 16.868 1.00 20.14 O ATOM 339 CB ARG A 20 23.901 8.506 14.778 1.00 20.13 C ATOM 340 CG ARG A 20 25.253 8.964 15.302 1.00 32.34 C ATOM 341 CD ARG A 20 26.348 7.964 14.965 1.00 41.03 C ATOM 342 NE ARG A 20 26.730 8.026 13.556 1.00 21.41 N ATOM 343 CZ ARG A 20 27.691 7.279 13.022 1.00 1.50 C ATOM 344 NH1 ARG A 20 28.364 6.421 13.775 1.00 1.51 N1+ ATOM 345 NH2 ARG A 20 27.980 7.393 11.732 1.00 63.03 N ATOM 0 H ARG A 20 24.408 10.845 13.591 1.00 11.22 H new ATOM 0 HA ARG A 20 21.981 9.246 14.158 1.00 55.53 H new ATOM 0 HB2 ARG A 20 23.447 7.833 15.506 1.00 20.13 H new ATOM 0 HB3 ARG A 20 24.051 7.932 13.864 1.00 20.13 H new ATOM 0 HG2 ARG A 20 25.501 9.935 14.873 1.00 32.34 H new ATOM 0 HG3 ARG A 20 25.200 9.097 16.383 1.00 32.34 H new ATOM 0 HD2 ARG A 20 27.222 8.160 15.587 1.00 41.03 H new ATOM 0 HD3 ARG A 20 26.006 6.957 15.204 1.00 41.03 H new ATOM 0 HE ARG A 20 26.232 8.678 12.949 1.00 21.41 H new ATOM 0 HH11 ARG A 20 28.145 6.332 14.767 1.00 1.51 H new ATOM 0 HH12 ARG A 20 29.101 5.849 13.362 1.00 1.51 H new ATOM 0 HH21 ARG A 20 27.465 8.054 11.150 1.00 63.03 H new ATOM 0 HH22 ARG A 20 28.717 6.820 11.322 1.00 63.03 H new ATOM 359 N ARG A 21 22.163 11.670 15.603 1.00 75.24 N ATOM 360 CA ARG A 21 21.885 12.541 16.738 1.00 13.12 C ATOM 361 C ARG A 21 20.476 13.121 16.647 1.00 52.31 C ATOM 362 O ARG A 21 20.233 14.074 15.907 1.00 44.34 O ATOM 363 CB ARG A 21 22.910 13.674 16.801 1.00 25.14 C ATOM 364 CG ARG A 21 23.030 14.311 18.176 1.00 22.02 C ATOM 365 CD ARG A 21 24.423 14.876 18.410 1.00 71.50 C ATOM 366 NE ARG A 21 24.571 15.430 19.753 1.00 41.24 N ATOM 367 CZ ARG A 21 25.743 15.745 20.292 1.00 13.43 C ATOM 368 NH1 ARG A 21 26.863 15.562 19.607 1.00 22.11 N1+ ATOM 369 NH2 ARG A 21 25.796 16.245 21.520 1.00 11.51 N ATOM 0 H ARG A 21 21.917 12.068 14.697 1.00 75.24 H new ATOM 0 HA ARG A 21 21.956 11.944 17.647 1.00 13.12 H new ATOM 0 HB2 ARG A 21 23.885 13.288 16.502 1.00 25.14 H new ATOM 0 HB3 ARG A 21 22.636 14.441 16.077 1.00 25.14 H new ATOM 0 HG2 ARG A 21 22.292 15.107 18.275 1.00 22.02 H new ATOM 0 HG3 ARG A 21 22.804 13.570 18.942 1.00 22.02 H new ATOM 0 HD2 ARG A 21 25.163 14.090 18.259 1.00 71.50 H new ATOM 0 HD3 ARG A 21 24.628 15.653 17.673 1.00 71.50 H new ATOM 0 HE ARG A 21 23.728 15.583 20.307 1.00 41.24 H new ATOM 0 HH11 ARG A 21 26.826 15.178 18.663 1.00 22.11 H new ATOM 0 HH12 ARG A 21 27.761 15.805 20.024 1.00 22.11 H new ATOM 0 HH21 ARG A 21 24.936 16.387 22.050 1.00 11.51 H new ATOM 0 HH22 ARG A 21 26.696 16.487 21.934 1.00 11.51 H new ATOM 383 N ALA A 22 19.552 12.538 17.404 1.00 41.44 N ATOM 384 CA ALA A 22 18.168 12.998 17.409 1.00 21.14 C ATOM 385 C ALA A 22 17.868 13.818 18.659 1.00 11.40 C ATOM 386 O ALA A 22 16.991 13.468 19.448 1.00 30.30 O ATOM 387 CB ALA A 22 17.219 11.813 17.312 1.00 11.14 C ATOM 0 H ALA A 22 19.736 11.747 18.021 1.00 41.44 H new ATOM 0 HA ALA A 22 18.020 13.640 16.541 1.00 21.14 H new ATOM 0 HB1 ALA A 22 16.189 12.170 17.317 1.00 11.14 H new ATOM 0 HB2 ALA A 22 17.410 11.269 16.387 1.00 11.14 H new ATOM 0 HB3 ALA A 22 17.377 11.150 18.163 1.00 11.14 H new ATOM 393 N SER A 23 18.602 14.913 18.833 1.00 72.02 N ATOM 394 CA SER A 23 18.416 15.782 19.990 1.00 40.12 C ATOM 395 C SER A 23 19.119 17.120 19.782 1.00 55.40 C ATOM 396 O SER A 23 20.013 17.258 18.948 1.00 42.23 O ATOM 397 CB SER A 23 18.949 15.104 21.254 1.00 41.50 C ATOM 398 OG SER A 23 17.938 14.341 21.888 1.00 32.43 O ATOM 0 H SER A 23 19.330 15.219 18.188 1.00 72.02 H new ATOM 0 HA SER A 23 17.348 15.966 20.108 1.00 40.12 H new ATOM 0 HB2 SER A 23 19.789 14.459 20.998 1.00 41.50 H new ATOM 0 HB3 SER A 23 19.326 15.859 21.944 1.00 41.50 H new ATOM 0 HG SER A 23 17.399 13.884 21.209 1.00 32.43 H new ATOM 404 N PRO A 24 18.703 18.132 20.560 1.00 40.42 N ATOM 405 CA PRO A 24 19.279 19.478 20.480 1.00 32.43 C ATOM 406 C PRO A 24 20.708 19.529 21.008 1.00 1.03 C ATOM 407 O PRO A 24 20.971 19.165 22.155 1.00 23.21 O ATOM 408 CB PRO A 24 18.350 20.313 21.367 1.00 64.13 C ATOM 409 CG PRO A 24 17.764 19.336 22.326 1.00 24.34 C ATOM 410 CD PRO A 24 17.642 18.039 21.575 1.00 55.11 C ATOM 0 HA PRO A 24 19.344 19.834 19.452 1.00 32.43 H new ATOM 0 HB2 PRO A 24 18.899 21.098 21.887 1.00 64.13 H new ATOM 0 HB3 PRO A 24 17.575 20.803 20.778 1.00 64.13 H new ATOM 0 HG2 PRO A 24 18.401 19.220 23.203 1.00 24.34 H new ATOM 0 HG3 PRO A 24 16.791 19.674 22.681 1.00 24.34 H new ATOM 0 HD2 PRO A 24 17.787 17.180 22.230 1.00 55.11 H new ATOM 0 HD3 PRO A 24 16.658 17.930 21.119 1.00 55.11 H new ATOM 418 N THR A 25 21.630 19.985 20.165 1.00 53.12 N ATOM 419 CA THR A 25 23.033 20.084 20.546 1.00 33.22 C ATOM 420 C THR A 25 23.257 21.229 21.527 1.00 53.25 C ATOM 421 O THR A 25 24.378 21.462 21.979 1.00 44.21 O ATOM 422 CB THR A 25 23.936 20.290 19.316 1.00 13.42 C ATOM 423 OG1 THR A 25 23.312 21.193 18.397 1.00 40.31 O ATOM 424 CG2 THR A 25 24.218 18.967 18.622 1.00 12.12 C ATOM 0 H THR A 25 21.429 20.292 19.213 1.00 53.12 H new ATOM 0 HA THR A 25 23.297 19.142 21.026 1.00 33.22 H new ATOM 0 HB THR A 25 24.882 20.712 19.655 1.00 13.42 H new ATOM 0 HG1 THR A 25 23.893 21.320 17.618 1.00 40.31 H new ATOM 0 HG21 THR A 25 24.858 19.139 17.756 1.00 12.12 H new ATOM 0 HG22 THR A 25 24.720 18.292 19.315 1.00 12.12 H new ATOM 0 HG23 THR A 25 23.279 18.520 18.296 1.00 12.12 H new TER 432 THR A 25