USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, 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 Set 1.1: A 16 ASN : amide:sc=-0.00414 X(o=-0.0021,f=-0.0055) USER MOD Set 1.2: A 17 THR OG1 : rot 35:sc= 0.00202 USER MOD Set 2.1: A 9 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 12 GLN : amide:sc= -0.0934 X(o=-0.093,f=0.33) USER MOD Single : A 1 CYS N :NH3+ -114:sc= 0.0707 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -26:sc= 0.00575 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 18 SER OG : rot -64:sc= 0.097 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0144 K(o=-0.014,f=-1.3) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.651 5.034 7.324 1.00 0.00 N ATOM 2 CA CYS A 1 -4.662 6.005 6.781 1.00 0.00 C ATOM 3 C CYS A 1 -5.290 6.918 5.758 1.00 0.00 C ATOM 4 O CYS A 1 -6.449 6.753 5.377 1.00 0.00 O ATOM 5 CB CYS A 1 -3.395 5.270 6.245 1.00 0.00 C ATOM 6 SG CYS A 1 -3.645 4.071 4.886 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.813 5.230 8.332 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.548 5.125 6.806 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.285 4.067 7.214 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.329 6.648 7.596 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.684 6.023 5.906 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.929 4.745 7.079 1.00 0.00 H new ATOM 13 N THR A 2 -4.506 7.920 5.281 1.00 0.00 N ATOM 14 CA THR A 2 -4.956 8.928 4.337 1.00 0.00 C ATOM 15 C THR A 2 -3.761 9.382 3.514 1.00 0.00 C ATOM 16 O THR A 2 -3.934 9.963 2.444 1.00 0.00 O ATOM 17 CB THR A 2 -5.718 10.080 5.022 1.00 0.00 C ATOM 18 OG1 THR A 2 -6.401 10.925 4.097 1.00 0.00 O ATOM 19 CG2 THR A 2 -4.820 10.922 5.961 1.00 0.00 C ATOM 0 H THR A 2 -3.531 8.035 5.558 1.00 0.00 H new ATOM 0 HA THR A 2 -5.693 8.497 3.660 1.00 0.00 H new ATOM 0 HB THR A 2 -6.472 9.588 5.637 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.952 10.888 3.227 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.412 11.717 6.414 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.412 10.283 6.744 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.003 11.360 5.387 1.00 0.00 H new ATOM 27 N THR A 3 -2.512 9.117 3.999 1.00 0.00 N ATOM 28 CA THR A 3 -1.253 9.468 3.353 1.00 0.00 C ATOM 29 C THR A 3 -0.647 8.187 2.818 1.00 0.00 C ATOM 30 O THR A 3 -0.588 7.189 3.530 1.00 0.00 O ATOM 31 CB THR A 3 -0.283 10.216 4.277 1.00 0.00 C ATOM 32 OG1 THR A 3 -0.122 9.582 5.545 1.00 0.00 O ATOM 33 CG2 THR A 3 -0.824 11.645 4.499 1.00 0.00 C ATOM 0 H THR A 3 -2.372 8.634 4.886 1.00 0.00 H new ATOM 0 HA THR A 3 -1.451 10.169 2.542 1.00 0.00 H new ATOM 0 HB THR A 3 0.694 10.223 3.794 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.506 10.099 6.092 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.147 12.193 5.154 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.897 12.159 3.541 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.811 11.593 4.959 1.00 0.00 H new ATOM 41 N SER A 4 -0.183 8.214 1.533 1.00 0.00 N ATOM 42 CA SER A 4 0.210 7.100 0.665 1.00 0.00 C ATOM 43 C SER A 4 1.385 6.245 1.117 1.00 0.00 C ATOM 44 O SER A 4 1.502 5.100 0.689 1.00 0.00 O ATOM 45 CB SER A 4 0.502 7.593 -0.778 1.00 0.00 C ATOM 46 OG SER A 4 -0.624 8.286 -1.302 1.00 0.00 O ATOM 0 H SER A 4 -0.071 9.105 1.050 1.00 0.00 H new ATOM 0 HA SER A 4 -0.663 6.449 0.716 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.372 8.249 -0.776 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.744 6.744 -1.417 1.00 0.00 H new ATOM 0 HG SER A 4 -0.425 8.593 -2.211 1.00 0.00 H new ATOM 52 N LYS A 5 2.258 6.783 2.019 1.00 0.00 N ATOM 53 CA LYS A 5 3.461 6.157 2.553 1.00 0.00 C ATOM 54 C LYS A 5 3.197 5.381 3.838 1.00 0.00 C ATOM 55 O LYS A 5 4.113 5.135 4.622 1.00 0.00 O ATOM 56 CB LYS A 5 4.575 7.208 2.817 1.00 0.00 C ATOM 57 CG LYS A 5 4.898 8.072 1.584 1.00 0.00 C ATOM 58 CD LYS A 5 6.014 9.107 1.814 1.00 0.00 C ATOM 59 CE LYS A 5 7.399 8.490 2.061 1.00 0.00 C ATOM 60 NZ LYS A 5 8.430 9.545 2.205 1.00 0.00 N ATOM 0 H LYS A 5 2.114 7.718 2.401 1.00 0.00 H new ATOM 0 HA LYS A 5 3.793 5.453 1.790 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.266 7.857 3.637 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.481 6.695 3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.188 7.418 0.762 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.993 8.593 1.272 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.070 9.764 0.946 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.748 9.729 2.668 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.373 7.876 2.961 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.661 7.831 1.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.357 9.104 2.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.468 10.114 1.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.189 10.158 3.010 1.00 0.00 H new ATOM 74 N GLU A 6 1.918 4.967 4.064 1.00 0.00 N ATOM 75 CA GLU A 6 1.447 4.176 5.186 1.00 0.00 C ATOM 76 C GLU A 6 0.918 2.854 4.656 1.00 0.00 C ATOM 77 O GLU A 6 0.280 2.102 5.391 1.00 0.00 O ATOM 78 CB GLU A 6 0.343 4.918 6.002 1.00 0.00 C ATOM 79 CG GLU A 6 0.806 6.253 6.624 1.00 0.00 C ATOM 80 CD GLU A 6 1.937 6.022 7.626 1.00 0.00 C ATOM 81 OE1 GLU A 6 1.702 5.297 8.628 1.00 0.00 O ATOM 82 OE2 GLU A 6 3.050 6.570 7.403 1.00 0.00 O ATOM 0 H GLU A 6 1.163 5.201 3.419 1.00 0.00 H new ATOM 0 HA GLU A 6 2.280 4.005 5.868 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.508 5.110 5.349 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.008 4.261 6.798 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.143 6.928 5.838 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.034 6.738 7.122 1.00 0.00 H new ATOM 89 N CYS A 7 1.188 2.543 3.355 1.00 0.00 N ATOM 90 CA CYS A 7 0.791 1.321 2.676 1.00 0.00 C ATOM 91 C CYS A 7 1.908 0.902 1.761 1.00 0.00 C ATOM 92 O CYS A 7 1.680 0.252 0.743 1.00 0.00 O ATOM 93 CB CYS A 7 -0.494 1.488 1.827 1.00 0.00 C ATOM 94 SG CYS A 7 -1.947 1.696 2.881 1.00 0.00 S ATOM 0 H CYS A 7 1.709 3.175 2.747 1.00 0.00 H new ATOM 0 HA CYS A 7 0.583 0.575 3.443 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.390 2.352 1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.627 0.616 1.187 1.00 0.00 H new ATOM 99 N TRP A 8 3.174 1.241 2.114 1.00 0.00 N ATOM 100 CA TRP A 8 4.366 0.777 1.422 1.00 0.00 C ATOM 101 C TRP A 8 4.954 -0.330 2.256 1.00 0.00 C ATOM 102 O TRP A 8 5.113 -0.172 3.465 1.00 0.00 O ATOM 103 CB TRP A 8 5.453 1.855 1.235 1.00 0.00 C ATOM 104 CG TRP A 8 5.097 3.031 0.350 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.923 3.441 -0.219 1.00 0.00 C ATOM 106 CD2 TRP A 8 6.090 3.988 -0.031 1.00 0.00 C ATOM 107 NE1 TRP A 8 4.106 4.625 -0.897 1.00 0.00 N ATOM 108 CE2 TRP A 8 5.443 4.968 -0.815 1.00 0.00 C ATOM 109 CE3 TRP A 8 7.447 4.055 0.252 1.00 0.00 C ATOM 110 CZ2 TRP A 8 6.160 6.038 -1.340 1.00 0.00 C ATOM 111 CZ3 TRP A 8 8.167 5.140 -0.267 1.00 0.00 C ATOM 112 CH2 TRP A 8 7.532 6.115 -1.055 1.00 0.00 C ATOM 0 H TRP A 8 3.380 1.855 2.902 1.00 0.00 H new ATOM 0 HA TRP A 8 4.063 0.466 0.422 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.725 2.239 2.218 1.00 0.00 H new ATOM 0 HB3 TRP A 8 6.341 1.375 0.823 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.985 2.911 -0.147 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.380 5.157 -1.377 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.931 3.298 0.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.675 6.787 -1.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 9.223 5.228 -0.059 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.110 6.938 -1.448 1.00 0.00 H new ATOM 123 N SER A 9 5.257 -1.491 1.599 1.00 0.00 N ATOM 124 CA SER A 9 5.763 -2.733 2.177 1.00 0.00 C ATOM 125 C SER A 9 4.703 -3.451 3.012 1.00 0.00 C ATOM 126 O SER A 9 4.948 -3.847 4.149 1.00 0.00 O ATOM 127 CB SER A 9 7.114 -2.556 2.932 1.00 0.00 C ATOM 128 OG SER A 9 8.126 -2.112 2.037 1.00 0.00 O ATOM 0 H SER A 9 5.140 -1.567 0.589 1.00 0.00 H new ATOM 0 HA SER A 9 5.992 -3.388 1.336 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.994 -1.836 3.742 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.411 -3.501 3.387 1.00 0.00 H new ATOM 0 HG SER A 9 8.969 -2.003 2.525 1.00 0.00 H new ATOM 134 N VAL A 10 3.472 -3.576 2.433 1.00 0.00 N ATOM 135 CA VAL A 10 2.252 -4.027 3.088 1.00 0.00 C ATOM 136 C VAL A 10 1.829 -5.340 2.489 1.00 0.00 C ATOM 137 O VAL A 10 1.487 -6.288 3.191 1.00 0.00 O ATOM 138 CB VAL A 10 1.144 -2.959 3.015 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.596 -2.643 1.598 1.00 0.00 C ATOM 140 CG2 VAL A 10 0.016 -3.272 4.022 1.00 0.00 C ATOM 0 H VAL A 10 3.320 -3.349 1.450 1.00 0.00 H new ATOM 0 HA VAL A 10 2.445 -4.181 4.150 1.00 0.00 H new ATOM 0 HB VAL A 10 1.634 -2.029 3.302 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.178 -1.879 1.669 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.407 -2.281 0.967 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.173 -3.548 1.161 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.756 -2.505 3.954 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.418 -4.245 3.792 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.424 -3.287 5.033 1.00 0.00 H new ATOM 150 N CYS A 11 1.849 -5.380 1.140 1.00 0.00 N ATOM 151 CA CYS A 11 1.462 -6.488 0.292 1.00 0.00 C ATOM 152 C CYS A 11 2.657 -6.925 -0.521 1.00 0.00 C ATOM 153 O CYS A 11 2.571 -7.894 -1.267 1.00 0.00 O ATOM 154 CB CYS A 11 0.289 -6.105 -0.644 1.00 0.00 C ATOM 155 SG CYS A 11 -1.310 -6.019 0.221 1.00 0.00 S ATOM 0 H CYS A 11 2.160 -4.576 0.594 1.00 0.00 H new ATOM 0 HA CYS A 11 1.120 -7.308 0.924 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.499 -5.140 -1.105 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.221 -6.835 -1.450 1.00 0.00 H new ATOM 160 N GLN A 12 3.815 -6.227 -0.378 1.00 0.00 N ATOM 161 CA GLN A 12 5.114 -6.605 -0.910 1.00 0.00 C ATOM 162 C GLN A 12 6.032 -6.984 0.231 1.00 0.00 C ATOM 163 O GLN A 12 7.242 -7.123 0.058 1.00 0.00 O ATOM 164 CB GLN A 12 5.718 -5.531 -1.848 1.00 0.00 C ATOM 165 CG GLN A 12 5.517 -4.051 -1.466 1.00 0.00 C ATOM 166 CD GLN A 12 6.839 -3.271 -1.486 1.00 0.00 C ATOM 167 OE1 GLN A 12 6.946 -2.242 -2.164 1.00 0.00 O ATOM 168 NE2 GLN A 12 7.854 -3.774 -0.721 1.00 0.00 N ATOM 0 H GLN A 12 3.850 -5.348 0.138 1.00 0.00 H new ATOM 0 HA GLN A 12 4.986 -7.478 -1.549 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.790 -5.715 -1.923 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.299 -5.681 -2.843 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.813 -3.590 -2.158 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.074 -3.989 -0.472 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.711 -4.627 -0.181 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.755 -3.296 -0.690 1.00 0.00 H new ATOM 177 N ARG A 13 5.418 -7.238 1.421 1.00 0.00 N ATOM 178 CA ARG A 13 5.955 -7.971 2.552 1.00 0.00 C ATOM 179 C ARG A 13 5.331 -9.361 2.566 1.00 0.00 C ATOM 180 O ARG A 13 5.909 -10.303 3.107 1.00 0.00 O ATOM 181 CB ARG A 13 5.686 -7.190 3.869 1.00 0.00 C ATOM 182 CG ARG A 13 6.369 -7.708 5.151 1.00 0.00 C ATOM 183 CD ARG A 13 5.481 -8.601 6.036 1.00 0.00 C ATOM 184 NE ARG A 13 6.244 -9.004 7.272 1.00 0.00 N ATOM 185 CZ ARG A 13 6.270 -8.275 8.432 1.00 0.00 C ATOM 186 NH1 ARG A 13 5.581 -7.104 8.547 1.00 0.00 N ATOM 187 NH2 ARG A 13 7.000 -8.731 9.492 1.00 0.00 N ATOM 0 H ARG A 13 4.472 -6.904 1.605 1.00 0.00 H new ATOM 0 HA ARG A 13 7.036 -8.079 2.465 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.995 -6.156 3.717 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.610 -7.179 4.041 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.260 -8.269 4.870 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.703 -6.853 5.740 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.573 -8.066 6.315 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.172 -9.487 5.482 1.00 0.00 H new ATOM 0 HE ARG A 13 6.775 -9.875 7.243 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.033 -6.755 7.761 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.614 -6.577 9.419 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.519 -9.606 9.415 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.027 -8.197 10.360 1.00 0.00 H new ATOM 201 N LEU A 14 4.119 -9.512 1.949 1.00 0.00 N ATOM 202 CA LEU A 14 3.299 -10.714 1.889 1.00 0.00 C ATOM 203 C LEU A 14 3.558 -11.444 0.585 1.00 0.00 C ATOM 204 O LEU A 14 3.775 -12.655 0.587 1.00 0.00 O ATOM 205 CB LEU A 14 1.779 -10.379 1.998 1.00 0.00 C ATOM 206 CG LEU A 14 1.217 -10.281 3.443 1.00 0.00 C ATOM 207 CD1 LEU A 14 2.079 -9.472 4.434 1.00 0.00 C ATOM 208 CD2 LEU A 14 -0.229 -9.749 3.414 1.00 0.00 C ATOM 0 H LEU A 14 3.682 -8.734 1.456 1.00 0.00 H new ATOM 0 HA LEU A 14 3.571 -11.345 2.735 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.596 -9.432 1.491 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.217 -11.142 1.459 1.00 0.00 H new ATOM 0 HG LEU A 14 1.239 -11.300 3.830 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.599 -9.465 5.412 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.065 -9.930 4.517 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.184 -8.449 4.074 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.613 -9.684 4.432 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.244 -8.760 2.957 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.854 -10.426 2.833 1.00 0.00 H new ATOM 220 N HIS A 15 3.516 -10.710 -0.565 1.00 0.00 N ATOM 221 CA HIS A 15 3.642 -11.240 -1.915 1.00 0.00 C ATOM 222 C HIS A 15 5.058 -11.027 -2.408 1.00 0.00 C ATOM 223 O HIS A 15 5.939 -11.813 -2.062 1.00 0.00 O ATOM 224 CB HIS A 15 2.573 -10.666 -2.887 1.00 0.00 C ATOM 225 CG HIS A 15 1.174 -10.847 -2.353 1.00 0.00 C ATOM 226 ND1 HIS A 15 0.639 -12.072 -2.011 1.00 0.00 N ATOM 227 CD2 HIS A 15 0.207 -9.930 -2.062 1.00 0.00 C ATOM 228 CE1 HIS A 15 -0.610 -11.837 -1.535 1.00 0.00 C ATOM 229 NE2 HIS A 15 -0.916 -10.553 -1.545 1.00 0.00 N ATOM 0 H HIS A 15 3.388 -9.698 -0.554 1.00 0.00 H new ATOM 0 HA HIS A 15 3.445 -12.312 -1.886 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.764 -9.606 -3.052 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.659 -11.160 -3.855 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.304 -8.865 -2.214 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.277 -12.612 -1.188 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.786 -10.117 -1.240 1.00 0.00 H new ATOM 237 N ASN A 16 5.322 -9.967 -3.223 1.00 0.00 N ATOM 238 CA ASN A 16 6.652 -9.710 -3.745 1.00 0.00 C ATOM 239 C ASN A 16 6.799 -8.266 -4.158 1.00 0.00 C ATOM 240 O ASN A 16 7.694 -7.583 -3.664 1.00 0.00 O ATOM 241 CB ASN A 16 7.144 -10.698 -4.865 1.00 0.00 C ATOM 242 CG ASN A 16 6.189 -10.838 -6.072 1.00 0.00 C ATOM 243 OD1 ASN A 16 5.071 -11.350 -5.946 1.00 0.00 O ATOM 244 ND2 ASN A 16 6.669 -10.380 -7.268 1.00 0.00 N ATOM 0 H ASN A 16 4.618 -9.291 -3.519 1.00 0.00 H new ATOM 0 HA ASN A 16 7.325 -9.912 -2.912 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.116 -10.361 -5.226 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.293 -11.682 -4.421 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.097 -10.453 -8.109 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.599 -9.965 -7.319 1.00 0.00 H new ATOM 251 N THR A 17 5.945 -7.768 -5.097 1.00 0.00 N ATOM 252 CA THR A 17 5.994 -6.416 -5.625 1.00 0.00 C ATOM 253 C THR A 17 4.592 -5.865 -5.528 1.00 0.00 C ATOM 254 O THR A 17 3.631 -6.483 -5.985 1.00 0.00 O ATOM 255 CB THR A 17 6.553 -6.293 -7.051 1.00 0.00 C ATOM 256 OG1 THR A 17 5.948 -7.198 -7.975 1.00 0.00 O ATOM 257 CG2 THR A 17 8.076 -6.545 -7.029 1.00 0.00 C ATOM 0 H THR A 17 5.194 -8.326 -5.503 1.00 0.00 H new ATOM 0 HA THR A 17 6.704 -5.840 -5.032 1.00 0.00 H new ATOM 0 HB THR A 17 6.324 -5.283 -7.391 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.001 -7.311 -7.750 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.474 -6.458 -8.040 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.557 -5.809 -6.385 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.274 -7.546 -6.646 1.00 0.00 H new ATOM 265 N SER A 18 4.480 -4.661 -4.914 1.00 0.00 N ATOM 266 CA SER A 18 3.249 -3.936 -4.702 1.00 0.00 C ATOM 267 C SER A 18 3.565 -2.469 -4.708 1.00 0.00 C ATOM 268 O SER A 18 4.609 -2.035 -4.226 1.00 0.00 O ATOM 269 CB SER A 18 2.380 -4.321 -3.469 1.00 0.00 C ATOM 270 OG SER A 18 1.908 -5.656 -3.581 1.00 0.00 O ATOM 0 H SER A 18 5.293 -4.167 -4.546 1.00 0.00 H new ATOM 0 HA SER A 18 2.600 -4.230 -5.527 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.967 -4.214 -2.557 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.535 -3.638 -3.386 1.00 0.00 H new ATOM 0 HG SER A 18 1.315 -5.729 -4.358 1.00 0.00 H new ATOM 276 N LYS A 19 2.613 -1.668 -5.257 1.00 0.00 N ATOM 277 CA LYS A 19 2.615 -0.219 -5.247 1.00 0.00 C ATOM 278 C LYS A 19 1.342 0.133 -4.525 1.00 0.00 C ATOM 279 O LYS A 19 0.242 -0.092 -5.032 1.00 0.00 O ATOM 280 CB LYS A 19 2.677 0.391 -6.676 1.00 0.00 C ATOM 281 CG LYS A 19 3.130 1.868 -6.758 1.00 0.00 C ATOM 282 CD LYS A 19 2.080 2.923 -6.367 1.00 0.00 C ATOM 283 CE LYS A 19 2.579 4.364 -6.537 1.00 0.00 C ATOM 284 NZ LYS A 19 1.534 5.335 -6.135 1.00 0.00 N ATOM 0 H LYS A 19 1.797 -2.052 -5.734 1.00 0.00 H new ATOM 0 HA LYS A 19 3.499 0.190 -4.758 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.356 -0.212 -7.279 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.689 0.308 -7.129 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.000 1.996 -6.114 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.456 2.070 -7.778 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.187 2.780 -6.975 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.787 2.767 -5.329 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.474 4.517 -5.935 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.861 4.536 -7.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.894 6.303 -6.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.690 5.201 -6.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.284 5.183 -5.137 1.00 0.00 H new ATOM 298 N GLY A 20 1.485 0.680 -3.293 1.00 0.00 N ATOM 299 CA GLY A 20 0.394 0.921 -2.378 1.00 0.00 C ATOM 300 C GLY A 20 0.223 2.378 -2.109 1.00 0.00 C ATOM 301 O GLY A 20 1.184 3.140 -2.038 1.00 0.00 O ATOM 0 H GLY A 20 2.391 0.965 -2.920 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.528 0.515 -2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.580 0.396 -1.441 1.00 0.00 H new ATOM 305 N TRP A 21 -1.060 2.782 -1.929 1.00 0.00 N ATOM 306 CA TRP A 21 -1.466 4.077 -1.467 1.00 0.00 C ATOM 307 C TRP A 21 -2.583 3.818 -0.489 1.00 0.00 C ATOM 308 O TRP A 21 -3.035 2.688 -0.311 1.00 0.00 O ATOM 309 CB TRP A 21 -1.892 5.038 -2.620 1.00 0.00 C ATOM 310 CG TRP A 21 -3.011 4.587 -3.558 1.00 0.00 C ATOM 311 CD1 TRP A 21 -4.355 4.803 -3.429 1.00 0.00 C ATOM 312 CD2 TRP A 21 -2.835 3.860 -4.787 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.035 4.249 -4.487 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.122 3.674 -5.341 1.00 0.00 C ATOM 315 CE3 TRP A 21 -1.699 3.377 -5.430 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.291 3.006 -6.547 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -1.871 2.709 -6.650 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.149 2.534 -7.205 1.00 0.00 C ATOM 0 H TRP A 21 -1.852 2.167 -2.118 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.633 4.600 -0.997 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -2.195 5.984 -2.171 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.010 5.241 -3.227 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -4.817 5.334 -2.610 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.047 4.262 -4.617 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -0.717 3.513 -5.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.275 2.855 -6.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.007 2.323 -7.171 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.252 2.028 -8.153 1.00 0.00 H new ATOM 329 N CYS A 22 -3.055 4.906 0.159 1.00 0.00 N ATOM 330 CA CYS A 22 -4.122 4.927 1.132 1.00 0.00 C ATOM 331 C CYS A 22 -5.290 5.632 0.493 1.00 0.00 C ATOM 332 O CYS A 22 -5.118 6.634 -0.200 1.00 0.00 O ATOM 333 CB CYS A 22 -3.686 5.759 2.361 1.00 0.00 C ATOM 334 SG CYS A 22 -2.518 4.850 3.393 1.00 0.00 S ATOM 0 H CYS A 22 -2.667 5.835 -0.006 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.373 3.913 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.230 6.691 2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.563 6.026 2.951 1.00 0.00 H new ATOM 339 N ASP A 23 -6.523 5.131 0.770 1.00 0.00 N ATOM 340 CA ASP A 23 -7.787 5.748 0.431 1.00 0.00 C ATOM 341 C ASP A 23 -8.315 6.391 1.699 1.00 0.00 C ATOM 342 O ASP A 23 -8.081 7.578 1.930 1.00 0.00 O ATOM 343 CB ASP A 23 -8.780 4.701 -0.162 1.00 0.00 C ATOM 344 CG ASP A 23 -8.604 4.530 -1.678 1.00 0.00 C ATOM 345 OD1 ASP A 23 -7.596 5.028 -2.245 1.00 0.00 O ATOM 346 OD2 ASP A 23 -9.503 3.892 -2.290 1.00 0.00 O ATOM 0 H ASP A 23 -6.644 4.244 1.259 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.662 6.504 -0.344 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.630 3.740 0.330 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.803 5.011 0.051 1.00 0.00 H new ATOM 351 N HIS A 24 -9.035 5.617 2.547 1.00 0.00 N ATOM 352 CA HIS A 24 -9.628 6.098 3.781 1.00 0.00 C ATOM 353 C HIS A 24 -9.721 4.929 4.724 1.00 0.00 C ATOM 354 O HIS A 24 -9.371 5.036 5.899 1.00 0.00 O ATOM 355 CB HIS A 24 -11.042 6.731 3.613 1.00 0.00 C ATOM 356 CG HIS A 24 -11.037 8.006 2.810 1.00 0.00 C ATOM 357 ND1 HIS A 24 -11.387 8.100 1.479 1.00 0.00 N ATOM 358 CD2 HIS A 24 -10.676 9.262 3.186 1.00 0.00 C ATOM 359 CE1 HIS A 24 -11.220 9.398 1.122 1.00 0.00 C ATOM 360 NE2 HIS A 24 -10.790 10.142 2.125 1.00 0.00 N ATOM 0 H HIS A 24 -9.213 4.628 2.374 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.990 6.897 4.158 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -11.700 6.009 3.129 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.461 6.933 4.599 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.346 9.535 4.177 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.416 9.779 0.131 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.587 11.142 2.119 1.00 0.00 H new ATOM 368 N ARG A 25 -10.230 3.776 4.207 1.00 0.00 N ATOM 369 CA ARG A 25 -10.592 2.563 4.912 1.00 0.00 C ATOM 370 C ARG A 25 -9.426 1.633 5.206 1.00 0.00 C ATOM 371 O ARG A 25 -9.506 0.796 6.104 1.00 0.00 O ATOM 372 CB ARG A 25 -11.680 1.801 4.107 1.00 0.00 C ATOM 373 CG ARG A 25 -11.255 1.359 2.687 1.00 0.00 C ATOM 374 CD ARG A 25 -12.241 1.753 1.577 1.00 0.00 C ATOM 375 NE ARG A 25 -12.222 3.253 1.436 1.00 0.00 N ATOM 376 CZ ARG A 25 -12.834 3.920 0.409 1.00 0.00 C ATOM 377 NH1 ARG A 25 -13.505 3.242 -0.565 1.00 0.00 N ATOM 378 NH2 ARG A 25 -12.768 5.282 0.361 1.00 0.00 N ATOM 0 H ARG A 25 -10.402 3.688 3.206 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.971 2.881 5.883 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.976 0.918 4.672 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.561 2.437 4.024 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.281 1.793 2.461 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.132 0.276 2.679 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.961 1.280 0.636 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.245 1.408 1.822 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.728 3.799 2.142 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.556 2.224 -0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.956 3.753 -1.324 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.266 5.794 1.086 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.221 5.788 -0.400 1.00 0.00 H new ATOM 392 N GLY A 26 -8.320 1.763 4.432 1.00 0.00 N ATOM 393 CA GLY A 26 -7.175 0.895 4.544 1.00 0.00 C ATOM 394 C GLY A 26 -6.299 1.165 3.370 1.00 0.00 C ATOM 395 O GLY A 26 -6.284 2.263 2.815 1.00 0.00 O ATOM 0 H GLY A 26 -8.220 2.483 3.717 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.640 1.083 5.475 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.485 -0.150 4.560 1.00 0.00 H new ATOM 399 N CYS A 27 -5.535 0.115 2.971 1.00 0.00 N ATOM 400 CA CYS A 27 -4.589 0.101 1.873 1.00 0.00 C ATOM 401 C CYS A 27 -5.214 -0.421 0.604 1.00 0.00 C ATOM 402 O CYS A 27 -6.224 -1.124 0.605 1.00 0.00 O ATOM 403 CB CYS A 27 -3.363 -0.809 2.192 1.00 0.00 C ATOM 404 SG CYS A 27 -2.373 -0.154 3.560 1.00 0.00 S ATOM 0 H CYS A 27 -5.581 -0.786 3.447 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.273 1.135 1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.710 -1.811 2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.738 -0.901 1.303 1.00 0.00 H new ATOM 409 N ILE A 28 -4.539 -0.066 -0.517 1.00 0.00 N ATOM 410 CA ILE A 28 -4.790 -0.456 -1.881 1.00 0.00 C ATOM 411 C ILE A 28 -3.520 -1.192 -2.248 1.00 0.00 C ATOM 412 O ILE A 28 -2.441 -0.619 -2.148 1.00 0.00 O ATOM 413 CB ILE A 28 -5.009 0.774 -2.770 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.214 1.618 -2.267 1.00 0.00 C ATOM 415 CG2 ILE A 28 -5.165 0.350 -4.246 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.586 1.015 -2.570 1.00 0.00 C ATOM 0 H ILE A 28 -3.735 0.559 -0.457 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.688 -1.061 -2.009 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.129 1.415 -2.707 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.121 1.753 -1.189 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.160 2.609 -2.718 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.320 1.234 -4.864 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.263 -0.168 -4.573 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -6.022 -0.316 -4.345 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.365 1.671 -2.183 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.706 0.906 -3.648 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.666 0.037 -2.096 1.00 0.00 H new ATOM 428 N CYS A 29 -3.609 -2.485 -2.663 1.00 0.00 N ATOM 429 CA CYS A 29 -2.474 -3.312 -3.025 1.00 0.00 C ATOM 430 C CYS A 29 -2.572 -3.622 -4.502 1.00 0.00 C ATOM 431 O CYS A 29 -3.469 -4.342 -4.936 1.00 0.00 O ATOM 432 CB CYS A 29 -2.428 -4.626 -2.207 1.00 0.00 C ATOM 433 SG CYS A 29 -2.091 -4.277 -0.457 1.00 0.00 S ATOM 0 H CYS A 29 -4.501 -2.972 -2.750 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.556 -2.769 -2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.377 -5.153 -2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.656 -5.283 -2.608 1.00 0.00 H new ATOM 438 N GLU A 30 -1.614 -3.074 -5.301 1.00 0.00 N ATOM 439 CA GLU A 30 -1.474 -3.280 -6.734 1.00 0.00 C ATOM 440 C GLU A 30 -0.213 -4.086 -6.969 1.00 0.00 C ATOM 441 O GLU A 30 0.262 -4.788 -6.079 1.00 0.00 O ATOM 442 CB GLU A 30 -1.417 -1.934 -7.516 1.00 0.00 C ATOM 443 CG GLU A 30 -2.628 -1.012 -7.269 1.00 0.00 C ATOM 444 CD GLU A 30 -3.928 -1.690 -7.699 1.00 0.00 C ATOM 445 OE1 GLU A 30 -4.053 -2.021 -8.908 1.00 0.00 O ATOM 446 OE2 GLU A 30 -4.816 -1.883 -6.824 1.00 0.00 O ATOM 0 H GLU A 30 -0.897 -2.452 -4.928 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.348 -3.816 -7.105 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.507 -1.403 -7.238 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.348 -2.148 -8.583 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.682 -0.751 -6.212 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.499 -0.081 -7.821 1.00 0.00 H new ATOM 453 N SER A 31 0.345 -3.992 -8.200 1.00 0.00 N ATOM 454 CA SER A 31 1.604 -4.583 -8.607 1.00 0.00 C ATOM 455 C SER A 31 2.682 -3.486 -8.599 1.00 0.00 C ATOM 456 O SER A 31 2.363 -2.325 -8.974 1.00 0.00 O ATOM 457 CB SER A 31 1.549 -5.173 -10.034 1.00 0.00 C ATOM 458 OG SER A 31 0.601 -6.231 -10.100 1.00 0.00 O ATOM 459 OXT SER A 31 3.848 -3.811 -8.252 1.00 0.00 O ATOM 0 H SER A 31 -0.105 -3.476 -8.956 1.00 0.00 H new ATOM 0 HA SER A 31 1.826 -5.391 -7.910 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.282 -4.393 -10.746 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.534 -5.541 -10.320 1.00 0.00 H new ATOM 0 HG SER A 31 0.577 -6.593 -11.011 1.00 0.00 H new TER 465 SER A 31