USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 388 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 17 GLN :FLIP amide:sc= -0.515 F(o=-2.5,f=-1) USER MOD Set 1.2: A 26 GLN :FLIP amide:sc= -0.497 F(o=-2.5,f=-1) USER MOD Set 2.1: A 9 TYR OH : rot 180:sc= 0.984 USER MOD Set 2.2: A 30 GLN : amide:sc= 2.25 K(o=3.2,f=-0.13!) USER MOD Single : A 4 SER OG : rot -140:sc= 0.0125 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0307 USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 GLN :FLIP amide:sc= 0 F(o=-0.89,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 14.949 9.544 -2.614 1.00 0.00 N ATOM 2 CA PRO A 1 13.644 9.413 -2.021 1.00 0.00 C ATOM 3 C PRO A 1 12.751 10.501 -2.566 1.00 0.00 C ATOM 4 O PRO A 1 13.237 11.440 -3.193 1.00 0.00 O ATOM 5 CB PRO A 1 13.790 9.534 -0.516 1.00 0.00 C ATOM 6 CG PRO A 1 15.276 9.546 -0.292 1.00 0.00 C ATOM 7 CD PRO A 1 15.932 9.166 -1.615 1.00 0.00 C ATOM 0 H2 PRO A 1 15.106 10.503 -2.924 1.00 0.00 H new ATOM 0 H3 PRO A 1 15.029 8.947 -3.437 1.00 0.00 H new ATOM 0 HA PRO A 1 13.198 8.447 -2.258 1.00 0.00 H new ATOM 0 HB2 PRO A 1 13.323 10.445 -0.142 1.00 0.00 H new ATOM 0 HB3 PRO A 1 13.316 8.698 -0.001 1.00 0.00 H new ATOM 0 HG2 PRO A 1 15.608 10.532 0.034 1.00 0.00 H new ATOM 0 HG3 PRO A 1 15.553 8.841 0.492 1.00 0.00 H new ATOM 0 HD2 PRO A 1 16.873 9.696 -1.761 1.00 0.00 H new ATOM 0 HD3 PRO A 1 16.156 8.100 -1.658 1.00 0.00 H new ATOM 17 N ARG A 2 11.466 10.368 -2.364 1.00 0.00 N ATOM 18 CA ARG A 2 10.502 11.342 -2.812 1.00 0.00 C ATOM 19 C ARG A 2 9.462 11.512 -1.728 1.00 0.00 C ATOM 20 O ARG A 2 9.535 10.850 -0.691 1.00 0.00 O ATOM 21 CB ARG A 2 9.818 10.907 -4.130 1.00 0.00 C ATOM 22 CG ARG A 2 10.758 10.755 -5.318 1.00 0.00 C ATOM 23 CD ARG A 2 10.005 10.450 -6.606 1.00 0.00 C ATOM 24 NE ARG A 2 9.244 9.200 -6.555 1.00 0.00 N ATOM 25 CZ ARG A 2 8.332 8.830 -7.473 1.00 0.00 C ATOM 26 NH1 ARG A 2 8.041 9.639 -8.496 1.00 0.00 N ATOM 27 NH2 ARG A 2 7.710 7.666 -7.357 1.00 0.00 N ATOM 0 H ARG A 2 11.054 9.572 -1.878 1.00 0.00 H new ATOM 0 HA ARG A 2 11.016 12.283 -3.008 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.310 9.957 -3.963 1.00 0.00 H new ATOM 0 HB3 ARG A 2 9.051 11.639 -4.383 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.335 11.671 -5.444 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.471 9.955 -5.117 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.323 11.273 -6.823 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.716 10.400 -7.430 1.00 0.00 H new ATOM 0 HE ARG A 2 9.416 8.569 -5.773 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.511 10.540 -8.583 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.349 9.355 -9.190 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.922 7.050 -6.572 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.019 7.386 -8.053 1.00 0.00 H new ATOM 41 N GLY A 3 8.517 12.393 -1.947 1.00 0.00 N ATOM 42 CA GLY A 3 7.448 12.585 -0.995 1.00 0.00 C ATOM 43 C GLY A 3 6.344 11.590 -1.222 1.00 0.00 C ATOM 44 O GLY A 3 5.369 11.544 -0.473 1.00 0.00 O ATOM 0 H GLY A 3 8.465 12.988 -2.774 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.835 12.480 0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.054 13.598 -1.083 1.00 0.00 H new ATOM 48 N SER A 4 6.514 10.819 -2.276 1.00 0.00 N ATOM 49 CA SER A 4 5.612 9.790 -2.699 1.00 0.00 C ATOM 50 C SER A 4 5.342 8.774 -1.571 1.00 0.00 C ATOM 51 O SER A 4 6.238 8.036 -1.155 1.00 0.00 O ATOM 52 CB SER A 4 6.244 9.100 -3.889 1.00 0.00 C ATOM 53 OG SER A 4 6.614 10.057 -4.867 1.00 0.00 O ATOM 0 H SER A 4 7.328 10.904 -2.885 1.00 0.00 H new ATOM 0 HA SER A 4 4.650 10.227 -2.965 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.121 8.537 -3.569 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.544 8.383 -4.317 1.00 0.00 H new ATOM 0 HG SER A 4 6.414 9.706 -5.760 1.00 0.00 H new ATOM 59 N PRO A 5 4.095 8.720 -1.081 1.00 0.00 N ATOM 60 CA PRO A 5 3.690 7.842 0.028 1.00 0.00 C ATOM 61 C PRO A 5 3.535 6.397 -0.407 1.00 0.00 C ATOM 62 O PRO A 5 3.195 5.521 0.398 1.00 0.00 O ATOM 63 CB PRO A 5 2.337 8.397 0.419 1.00 0.00 C ATOM 64 CG PRO A 5 1.802 8.945 -0.846 1.00 0.00 C ATOM 65 CD PRO A 5 2.970 9.529 -1.562 1.00 0.00 C ATOM 0 HA PRO A 5 4.429 7.831 0.830 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.688 7.621 0.825 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.427 9.169 1.183 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.329 8.164 -1.441 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.043 9.703 -0.654 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.856 9.458 -2.644 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.102 10.584 -1.324 1.00 0.00 H new ATOM 73 N ARG A 6 3.766 6.155 -1.692 1.00 0.00 N ATOM 74 CA ARG A 6 3.724 4.810 -2.260 1.00 0.00 C ATOM 75 C ARG A 6 4.674 3.866 -1.553 1.00 0.00 C ATOM 76 O ARG A 6 4.488 2.683 -1.588 1.00 0.00 O ATOM 77 CB ARG A 6 4.010 4.791 -3.757 1.00 0.00 C ATOM 78 CG ARG A 6 5.335 5.398 -4.170 1.00 0.00 C ATOM 79 CD ARG A 6 5.588 5.192 -5.654 1.00 0.00 C ATOM 80 NE ARG A 6 5.880 3.784 -5.977 1.00 0.00 N ATOM 81 CZ ARG A 6 5.775 3.225 -7.191 1.00 0.00 C ATOM 82 NH1 ARG A 6 5.248 3.909 -8.200 1.00 0.00 N ATOM 83 NH2 ARG A 6 6.183 1.969 -7.389 1.00 0.00 N ATOM 0 H ARG A 6 3.988 6.884 -2.370 1.00 0.00 H new ATOM 0 HA ARG A 6 2.702 4.465 -2.107 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.979 3.758 -4.103 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.209 5.324 -4.270 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.338 6.464 -3.941 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.142 4.946 -3.593 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.715 5.519 -6.219 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.424 5.816 -5.969 1.00 0.00 H new ATOM 0 HE ARG A 6 6.188 3.184 -5.212 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.921 4.864 -8.053 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.170 3.479 -9.122 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.576 1.432 -6.616 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.102 1.546 -8.314 1.00 0.00 H new ATOM 97 N THR A 7 5.668 4.412 -0.917 1.00 0.00 N ATOM 98 CA THR A 7 6.626 3.656 -0.144 1.00 0.00 C ATOM 99 C THR A 7 5.929 2.810 0.949 1.00 0.00 C ATOM 100 O THR A 7 6.229 1.621 1.114 1.00 0.00 O ATOM 101 CB THR A 7 7.630 4.621 0.475 1.00 0.00 C ATOM 102 OG1 THR A 7 6.905 5.735 1.022 1.00 0.00 O ATOM 103 CG2 THR A 7 8.612 5.120 -0.571 1.00 0.00 C ATOM 0 H THR A 7 5.845 5.417 -0.917 1.00 0.00 H new ATOM 0 HA THR A 7 7.145 2.960 -0.803 1.00 0.00 H new ATOM 0 HB THR A 7 8.194 4.108 1.254 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.534 6.368 1.427 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.319 5.807 -0.107 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.153 4.274 -0.995 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.069 5.637 -1.362 1.00 0.00 H new ATOM 111 N GLU A 8 4.972 3.416 1.647 1.00 0.00 N ATOM 112 CA GLU A 8 4.175 2.733 2.674 1.00 0.00 C ATOM 113 C GLU A 8 3.327 1.644 2.030 1.00 0.00 C ATOM 114 O GLU A 8 3.174 0.536 2.556 1.00 0.00 O ATOM 115 CB GLU A 8 3.255 3.741 3.364 1.00 0.00 C ATOM 116 CG GLU A 8 3.981 4.791 4.184 1.00 0.00 C ATOM 117 CD GLU A 8 4.699 4.179 5.358 1.00 0.00 C ATOM 118 OE1 GLU A 8 4.080 4.016 6.428 1.00 0.00 O ATOM 119 OE2 GLU A 8 5.880 3.798 5.229 1.00 0.00 O ATOM 0 H GLU A 8 4.723 4.397 1.519 1.00 0.00 H new ATOM 0 HA GLU A 8 4.847 2.286 3.407 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.652 4.242 2.607 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.567 3.201 4.014 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.697 5.316 3.552 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.267 5.533 4.540 1.00 0.00 H new ATOM 126 N TYR A 9 2.825 1.973 0.879 1.00 0.00 N ATOM 127 CA TYR A 9 1.983 1.130 0.078 1.00 0.00 C ATOM 128 C TYR A 9 2.758 -0.091 -0.450 1.00 0.00 C ATOM 129 O TYR A 9 2.279 -1.220 -0.364 1.00 0.00 O ATOM 130 CB TYR A 9 1.423 2.027 -1.038 1.00 0.00 C ATOM 131 CG TYR A 9 0.995 1.372 -2.321 1.00 0.00 C ATOM 132 CD1 TYR A 9 -0.322 1.131 -2.602 1.00 0.00 C ATOM 133 CD2 TYR A 9 1.938 1.063 -3.272 1.00 0.00 C ATOM 134 CE1 TYR A 9 -0.692 0.585 -3.812 1.00 0.00 C ATOM 135 CE2 TYR A 9 1.601 0.511 -4.469 1.00 0.00 C ATOM 136 CZ TYR A 9 0.279 0.273 -4.747 1.00 0.00 C ATOM 137 OH TYR A 9 -0.078 -0.279 -5.957 1.00 0.00 O ATOM 0 H TYR A 9 2.999 2.882 0.449 1.00 0.00 H new ATOM 0 HA TYR A 9 1.163 0.703 0.655 1.00 0.00 H new ATOM 0 HB2 TYR A 9 0.565 2.565 -0.635 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.181 2.772 -1.280 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.078 1.371 -1.869 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.978 1.265 -3.063 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.734 0.402 -4.029 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.365 0.263 -5.191 1.00 0.00 H new ATOM 0 HH TYR A 9 0.726 -0.435 -6.495 1.00 0.00 H new ATOM 147 N GLU A 10 3.951 0.147 -0.973 1.00 0.00 N ATOM 148 CA GLU A 10 4.778 -0.917 -1.521 1.00 0.00 C ATOM 149 C GLU A 10 5.307 -1.794 -0.403 1.00 0.00 C ATOM 150 O GLU A 10 5.388 -3.020 -0.552 1.00 0.00 O ATOM 151 CB GLU A 10 5.920 -0.352 -2.375 1.00 0.00 C ATOM 152 CG GLU A 10 5.450 0.499 -3.543 1.00 0.00 C ATOM 153 CD GLU A 10 6.577 1.040 -4.373 1.00 0.00 C ATOM 154 OE1 GLU A 10 7.009 0.367 -5.328 1.00 0.00 O ATOM 155 OE2 GLU A 10 7.033 2.170 -4.123 1.00 0.00 O ATOM 0 H GLU A 10 4.371 1.075 -1.030 1.00 0.00 H new ATOM 0 HA GLU A 10 4.160 -1.530 -2.177 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.573 0.247 -1.741 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.518 -1.179 -2.758 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.794 -0.097 -4.177 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.856 1.330 -3.163 1.00 0.00 H new ATOM 162 N ALA A 11 5.621 -1.169 0.737 1.00 0.00 N ATOM 163 CA ALA A 11 6.057 -1.896 1.920 1.00 0.00 C ATOM 164 C ALA A 11 4.950 -2.833 2.375 1.00 0.00 C ATOM 165 O ALA A 11 5.203 -3.966 2.732 1.00 0.00 O ATOM 166 CB ALA A 11 6.437 -0.940 3.040 1.00 0.00 C ATOM 0 H ALA A 11 5.579 -0.157 0.859 1.00 0.00 H new ATOM 0 HA ALA A 11 6.943 -2.479 1.666 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.759 -1.510 3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.250 -0.295 2.708 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.574 -0.329 3.305 1.00 0.00 H new ATOM 172 N CYS A 12 3.722 -2.347 2.299 1.00 0.00 N ATOM 173 CA CYS A 12 2.527 -3.118 2.634 1.00 0.00 C ATOM 174 C CYS A 12 2.436 -4.392 1.786 1.00 0.00 C ATOM 175 O CYS A 12 2.126 -5.481 2.306 1.00 0.00 O ATOM 176 CB CYS A 12 1.275 -2.249 2.425 1.00 0.00 C ATOM 177 SG CYS A 12 -0.318 -3.120 2.595 1.00 0.00 S ATOM 0 H CYS A 12 3.520 -1.393 1.999 1.00 0.00 H new ATOM 0 HA CYS A 12 2.590 -3.416 3.681 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.299 -1.428 3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.323 -1.805 1.430 1.00 0.00 H new ATOM 182 N ARG A 13 2.755 -4.264 0.499 1.00 0.00 N ATOM 183 CA ARG A 13 2.678 -5.383 -0.423 1.00 0.00 C ATOM 184 C ARG A 13 3.686 -6.454 -0.044 1.00 0.00 C ATOM 185 O ARG A 13 3.316 -7.610 0.185 1.00 0.00 O ATOM 186 CB ARG A 13 2.922 -4.937 -1.868 1.00 0.00 C ATOM 187 CG ARG A 13 2.002 -3.832 -2.353 1.00 0.00 C ATOM 188 CD ARG A 13 2.213 -3.533 -3.831 1.00 0.00 C ATOM 189 NE ARG A 13 3.606 -3.199 -4.168 1.00 0.00 N ATOM 190 CZ ARG A 13 3.997 -2.534 -5.267 1.00 0.00 C ATOM 191 NH1 ARG A 13 3.093 -2.092 -6.140 1.00 0.00 N ATOM 192 NH2 ARG A 13 5.286 -2.340 -5.495 1.00 0.00 N ATOM 0 H ARG A 13 3.070 -3.391 0.075 1.00 0.00 H new ATOM 0 HA ARG A 13 1.670 -5.793 -0.355 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.954 -4.599 -1.960 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.809 -5.800 -2.524 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.965 -4.122 -2.185 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.179 -2.928 -1.770 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.903 -4.398 -4.417 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.568 -2.704 -4.122 1.00 0.00 H new ATOM 0 HE ARG A 13 4.332 -3.496 -3.515 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.100 -2.258 -5.975 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.393 -1.587 -6.974 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.979 -2.695 -4.837 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.586 -1.835 -6.329 1.00 0.00 H new ATOM 206 N VAL A 14 4.952 -6.054 0.074 1.00 0.00 N ATOM 207 CA VAL A 14 6.027 -6.988 0.404 1.00 0.00 C ATOM 208 C VAL A 14 5.828 -7.577 1.801 1.00 0.00 C ATOM 209 O VAL A 14 6.077 -8.763 2.029 1.00 0.00 O ATOM 210 CB VAL A 14 7.442 -6.340 0.245 1.00 0.00 C ATOM 211 CG1 VAL A 14 7.697 -5.205 1.221 1.00 0.00 C ATOM 212 CG2 VAL A 14 8.553 -7.377 0.290 1.00 0.00 C ATOM 0 H VAL A 14 5.258 -5.089 -0.054 1.00 0.00 H new ATOM 0 HA VAL A 14 5.979 -7.806 -0.314 1.00 0.00 H new ATOM 0 HB VAL A 14 7.450 -5.892 -0.749 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.696 -4.801 1.056 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.958 -4.419 1.066 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.621 -5.579 2.242 1.00 0.00 H new ATOM 0 HG21 VAL A 14 9.517 -6.882 0.176 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.524 -7.900 1.246 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.415 -8.094 -0.520 1.00 0.00 H new ATOM 222 N ARG A 15 5.329 -6.746 2.696 1.00 0.00 N ATOM 223 CA ARG A 15 4.988 -7.138 4.068 1.00 0.00 C ATOM 224 C ARG A 15 4.053 -8.326 4.049 1.00 0.00 C ATOM 225 O ARG A 15 4.309 -9.344 4.671 1.00 0.00 O ATOM 226 CB ARG A 15 4.268 -6.000 4.785 1.00 0.00 C ATOM 227 CG ARG A 15 3.872 -6.311 6.216 1.00 0.00 C ATOM 228 CD ARG A 15 2.857 -5.313 6.726 1.00 0.00 C ATOM 229 NE ARG A 15 1.579 -5.404 5.982 1.00 0.00 N ATOM 230 CZ ARG A 15 0.570 -4.531 6.086 1.00 0.00 C ATOM 231 NH1 ARG A 15 0.718 -3.433 6.822 1.00 0.00 N ATOM 232 NH2 ARG A 15 -0.572 -4.747 5.424 1.00 0.00 N ATOM 0 H ARG A 15 5.143 -5.763 2.497 1.00 0.00 H new ATOM 0 HA ARG A 15 5.916 -7.384 4.585 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.912 -5.120 4.782 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.372 -5.741 4.221 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.458 -7.318 6.272 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.756 -6.294 6.854 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.674 -5.489 7.786 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.260 -4.304 6.635 1.00 0.00 H new ATOM 0 HE ARG A 15 1.459 -6.190 5.343 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.599 -3.258 7.305 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.049 -2.766 6.903 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.674 -5.577 4.840 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.341 -4.082 5.503 1.00 0.00 H new ATOM 246 N CYS A 16 2.977 -8.194 3.307 1.00 0.00 N ATOM 247 CA CYS A 16 1.984 -9.231 3.235 1.00 0.00 C ATOM 248 C CYS A 16 2.494 -10.484 2.546 1.00 0.00 C ATOM 249 O CYS A 16 2.055 -11.586 2.872 1.00 0.00 O ATOM 250 CB CYS A 16 0.691 -8.708 2.629 1.00 0.00 C ATOM 251 SG CYS A 16 -0.116 -7.453 3.685 1.00 0.00 S ATOM 0 H CYS A 16 2.770 -7.370 2.742 1.00 0.00 H new ATOM 0 HA CYS A 16 1.759 -9.537 4.257 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.900 -8.275 1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.005 -9.540 2.469 1.00 0.00 H new ATOM 256 N GLN A 17 3.459 -10.332 1.655 1.00 0.00 N ATOM 257 CA GLN A 17 4.063 -11.478 0.984 1.00 0.00 C ATOM 258 C GLN A 17 4.797 -12.342 2.005 1.00 0.00 C ATOM 259 O GLN A 17 4.755 -13.566 1.945 1.00 0.00 O ATOM 260 CB GLN A 17 5.045 -11.025 -0.100 1.00 0.00 C ATOM 261 CG GLN A 17 4.420 -10.177 -1.189 1.00 0.00 C ATOM 262 CD GLN A 17 5.412 -9.691 -2.237 1.00 0.00 C ATOM 263 OE1 GLN A 17 6.645 -9.488 -1.855 1.00 0.00 O flip ATOM 264 NE2 GLN A 17 5.056 -9.494 -3.396 1.00 0.00 N flip ATOM 0 H GLN A 17 3.843 -9.429 1.377 1.00 0.00 H new ATOM 0 HA GLN A 17 3.268 -12.056 0.512 1.00 0.00 H new ATOM 0 HB2 GLN A 17 5.850 -10.459 0.368 1.00 0.00 H new ATOM 0 HB3 GLN A 17 5.498 -11.906 -0.556 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.639 -10.755 -1.683 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.937 -9.313 -0.732 1.00 0.00 H new ATOM 0 HE21 GLN A 17 4.087 -9.661 -3.667 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.729 -9.164 -4.087 1.00 0.00 H new ATOM 273 N VAL A 18 5.430 -11.690 2.956 1.00 0.00 N ATOM 274 CA VAL A 18 6.205 -12.373 3.974 1.00 0.00 C ATOM 275 C VAL A 18 5.338 -12.765 5.174 1.00 0.00 C ATOM 276 O VAL A 18 5.248 -13.946 5.526 1.00 0.00 O ATOM 277 CB VAL A 18 7.378 -11.490 4.468 1.00 0.00 C ATOM 278 CG1 VAL A 18 8.230 -12.223 5.502 1.00 0.00 C ATOM 279 CG2 VAL A 18 8.232 -11.040 3.303 1.00 0.00 C ATOM 0 H VAL A 18 5.423 -10.674 3.047 1.00 0.00 H new ATOM 0 HA VAL A 18 6.601 -13.278 3.512 1.00 0.00 H new ATOM 0 HB VAL A 18 6.951 -10.610 4.950 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.044 -11.575 5.828 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.612 -12.489 6.360 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.643 -13.129 5.057 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.051 -10.421 3.670 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.638 -11.912 2.791 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.623 -10.462 2.608 1.00 0.00 H new ATOM 289 N ALA A 19 4.699 -11.779 5.773 1.00 0.00 N ATOM 290 CA ALA A 19 3.942 -11.964 7.001 1.00 0.00 C ATOM 291 C ALA A 19 2.617 -12.678 6.786 1.00 0.00 C ATOM 292 O ALA A 19 2.322 -13.649 7.481 1.00 0.00 O ATOM 293 CB ALA A 19 3.722 -10.633 7.698 1.00 0.00 C ATOM 0 H ALA A 19 4.689 -10.821 5.422 1.00 0.00 H new ATOM 0 HA ALA A 19 4.543 -12.611 7.639 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.154 -10.792 8.615 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.686 -10.186 7.941 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.168 -9.964 7.039 1.00 0.00 H new ATOM 299 N GLU A 20 1.834 -12.230 5.823 1.00 0.00 N ATOM 300 CA GLU A 20 0.520 -12.819 5.595 1.00 0.00 C ATOM 301 C GLU A 20 0.663 -14.163 4.906 1.00 0.00 C ATOM 302 O GLU A 20 0.073 -15.149 5.341 1.00 0.00 O ATOM 303 CB GLU A 20 -0.358 -11.888 4.760 1.00 0.00 C ATOM 304 CG GLU A 20 -0.738 -10.580 5.432 1.00 0.00 C ATOM 305 CD GLU A 20 -1.742 -10.761 6.535 1.00 0.00 C ATOM 306 OE1 GLU A 20 -2.946 -10.903 6.229 1.00 0.00 O ATOM 307 OE2 GLU A 20 -1.367 -10.741 7.720 1.00 0.00 O ATOM 0 H GLU A 20 2.078 -11.468 5.190 1.00 0.00 H new ATOM 0 HA GLU A 20 0.038 -12.965 6.562 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.163 -11.662 3.830 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.272 -12.419 4.493 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.159 -10.111 5.837 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.145 -9.898 4.685 1.00 0.00 H new ATOM 314 N HIS A 21 1.476 -14.174 3.841 1.00 0.00 N ATOM 315 CA HIS A 21 1.776 -15.361 3.023 1.00 0.00 C ATOM 316 C HIS A 21 0.509 -15.904 2.347 1.00 0.00 C ATOM 317 O HIS A 21 -0.320 -16.571 2.974 1.00 0.00 O ATOM 318 CB HIS A 21 2.505 -16.460 3.843 1.00 0.00 C ATOM 319 CG HIS A 21 2.971 -17.649 3.033 1.00 0.00 C ATOM 320 ND1 HIS A 21 2.368 -18.890 3.061 1.00 0.00 N ATOM 321 CD2 HIS A 21 4.025 -17.771 2.186 1.00 0.00 C ATOM 322 CE1 HIS A 21 3.051 -19.705 2.255 1.00 0.00 C ATOM 323 NE2 HIS A 21 4.074 -19.078 1.694 1.00 0.00 N ATOM 0 H HIS A 21 1.957 -13.336 3.514 1.00 0.00 H new ATOM 0 HA HIS A 21 2.461 -15.048 2.235 1.00 0.00 H new ATOM 0 HB2 HIS A 21 3.368 -16.013 4.337 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.836 -16.812 4.628 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.717 -16.982 1.932 1.00 0.00 H new ATOM 0 HE1 HIS A 21 2.802 -20.742 2.082 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.754 -19.467 1.041 1.00 0.00 H new ATOM 331 N GLY A 22 0.362 -15.598 1.090 1.00 0.00 N ATOM 332 CA GLY A 22 -0.797 -16.020 0.355 1.00 0.00 C ATOM 333 C GLY A 22 -1.077 -15.074 -0.776 1.00 0.00 C ATOM 334 O GLY A 22 -0.703 -13.887 -0.699 1.00 0.00 O ATOM 0 H GLY A 22 1.035 -15.054 0.549 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.641 -17.026 -0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.659 -16.066 1.020 1.00 0.00 H new ATOM 338 N VAL A 23 -1.722 -15.561 -1.807 1.00 0.00 N ATOM 339 CA VAL A 23 -2.005 -14.760 -2.992 1.00 0.00 C ATOM 340 C VAL A 23 -3.092 -13.731 -2.691 1.00 0.00 C ATOM 341 O VAL A 23 -2.879 -12.520 -2.846 1.00 0.00 O ATOM 342 CB VAL A 23 -2.438 -15.646 -4.196 1.00 0.00 C ATOM 343 CG1 VAL A 23 -2.657 -14.798 -5.445 1.00 0.00 C ATOM 344 CG2 VAL A 23 -1.406 -16.735 -4.465 1.00 0.00 C ATOM 0 H VAL A 23 -2.068 -16.519 -1.857 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.084 -14.245 -3.265 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.383 -16.124 -3.938 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.959 -15.440 -6.272 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.438 -14.062 -5.253 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.731 -14.285 -5.703 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.730 -17.342 -5.311 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.444 -16.276 -4.695 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.305 -17.367 -3.582 1.00 0.00 H new ATOM 354 N GLU A 24 -4.231 -14.209 -2.197 1.00 0.00 N ATOM 355 CA GLU A 24 -5.368 -13.346 -1.894 1.00 0.00 C ATOM 356 C GLU A 24 -5.015 -12.414 -0.742 1.00 0.00 C ATOM 357 O GLU A 24 -5.500 -11.291 -0.670 1.00 0.00 O ATOM 358 CB GLU A 24 -6.623 -14.159 -1.560 1.00 0.00 C ATOM 359 CG GLU A 24 -7.079 -15.113 -2.649 1.00 0.00 C ATOM 360 CD GLU A 24 -8.363 -15.827 -2.290 1.00 0.00 C ATOM 361 OE1 GLU A 24 -9.439 -15.406 -2.744 1.00 0.00 O ATOM 362 OE2 GLU A 24 -8.314 -16.851 -1.555 1.00 0.00 O ATOM 0 H GLU A 24 -4.391 -15.196 -1.997 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.590 -12.755 -2.782 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.435 -14.732 -0.652 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.437 -13.468 -1.339 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.222 -14.559 -3.577 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.297 -15.849 -2.834 1.00 0.00 H new ATOM 369 N ARG A 25 -4.138 -12.892 0.140 1.00 0.00 N ATOM 370 CA ARG A 25 -3.618 -12.093 1.245 1.00 0.00 C ATOM 371 C ARG A 25 -2.950 -10.835 0.714 1.00 0.00 C ATOM 372 O ARG A 25 -3.259 -9.724 1.149 1.00 0.00 O ATOM 373 CB ARG A 25 -2.602 -12.892 2.067 1.00 0.00 C ATOM 374 CG ARG A 25 -3.187 -13.978 2.954 1.00 0.00 C ATOM 375 CD ARG A 25 -4.028 -13.381 4.070 1.00 0.00 C ATOM 376 NE ARG A 25 -4.551 -14.407 4.971 1.00 0.00 N ATOM 377 CZ ARG A 25 -4.579 -14.309 6.307 1.00 0.00 C ATOM 378 NH1 ARG A 25 -4.115 -13.217 6.922 1.00 0.00 N ATOM 379 NH2 ARG A 25 -5.080 -15.302 7.029 1.00 0.00 N ATOM 0 H ARG A 25 -3.770 -13.843 0.107 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.457 -11.821 1.886 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.888 -13.351 1.383 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.042 -12.198 2.694 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.799 -14.651 2.354 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.382 -14.575 3.381 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.426 -12.672 4.638 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.857 -12.820 3.639 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.922 -15.260 4.552 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.734 -12.446 6.374 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.142 -13.155 7.940 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.442 -16.136 6.567 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.103 -15.232 8.046 1.00 0.00 H new ATOM 393 N GLN A 26 -2.062 -11.018 -0.249 1.00 0.00 N ATOM 394 CA GLN A 26 -1.342 -9.914 -0.849 1.00 0.00 C ATOM 395 C GLN A 26 -2.296 -9.009 -1.608 1.00 0.00 C ATOM 396 O GLN A 26 -2.240 -7.793 -1.471 1.00 0.00 O ATOM 397 CB GLN A 26 -0.263 -10.421 -1.792 1.00 0.00 C ATOM 398 CG GLN A 26 0.521 -9.306 -2.468 1.00 0.00 C ATOM 399 CD GLN A 26 1.477 -9.803 -3.522 1.00 0.00 C ATOM 400 OE1 GLN A 26 1.997 -10.981 -3.349 1.00 0.00 O flip ATOM 401 NE2 GLN A 26 1.748 -9.112 -4.494 1.00 0.00 N flip ATOM 0 H GLN A 26 -1.823 -11.932 -0.633 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.870 -9.346 -0.047 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.427 -11.055 -1.235 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.724 -11.046 -2.557 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.178 -8.604 -2.923 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.080 -8.754 -1.712 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.322 -8.191 -4.600 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.400 -9.456 -5.199 1.00 0.00 H new ATOM 410 N ARG A 27 -3.183 -9.613 -2.378 1.00 0.00 N ATOM 411 CA ARG A 27 -4.139 -8.867 -3.190 1.00 0.00 C ATOM 412 C ARG A 27 -5.072 -8.029 -2.326 1.00 0.00 C ATOM 413 O ARG A 27 -5.404 -6.902 -2.679 1.00 0.00 O ATOM 414 CB ARG A 27 -4.924 -9.797 -4.118 1.00 0.00 C ATOM 415 CG ARG A 27 -4.048 -10.539 -5.119 1.00 0.00 C ATOM 416 CD ARG A 27 -3.326 -9.582 -6.056 1.00 0.00 C ATOM 417 NE ARG A 27 -2.403 -10.280 -6.952 1.00 0.00 N ATOM 418 CZ ARG A 27 -2.162 -9.944 -8.229 1.00 0.00 C ATOM 419 NH1 ARG A 27 -2.818 -8.927 -8.798 1.00 0.00 N ATOM 420 NH2 ARG A 27 -1.272 -10.629 -8.930 1.00 0.00 N ATOM 0 H ARG A 27 -3.264 -10.626 -2.461 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.570 -8.179 -3.816 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.468 -10.524 -3.515 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.667 -9.213 -4.661 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.317 -11.144 -4.583 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.663 -11.224 -5.702 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.059 -9.033 -6.647 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.775 -8.847 -5.469 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.903 -11.086 -6.576 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.507 -8.400 -8.261 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.629 -8.678 -9.769 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.773 -11.408 -8.499 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.085 -10.378 -9.901 1.00 0.00 H new ATOM 434 N ARG A 28 -5.461 -8.557 -1.187 1.00 0.00 N ATOM 435 CA ARG A 28 -6.294 -7.817 -0.275 1.00 0.00 C ATOM 436 C ARG A 28 -5.510 -6.670 0.362 1.00 0.00 C ATOM 437 O ARG A 28 -6.036 -5.565 0.502 1.00 0.00 O ATOM 438 CB ARG A 28 -6.931 -8.733 0.761 1.00 0.00 C ATOM 439 CG ARG A 28 -7.823 -8.016 1.750 1.00 0.00 C ATOM 440 CD ARG A 28 -8.657 -8.996 2.531 1.00 0.00 C ATOM 441 NE ARG A 28 -9.622 -9.687 1.672 1.00 0.00 N ATOM 442 CZ ARG A 28 -10.572 -10.528 2.097 1.00 0.00 C ATOM 443 NH1 ARG A 28 -10.696 -10.808 3.401 1.00 0.00 N ATOM 444 NH2 ARG A 28 -11.394 -11.085 1.213 1.00 0.00 N ATOM 0 H ARG A 28 -5.213 -9.495 -0.873 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.114 -7.372 -0.840 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.516 -9.496 0.246 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.142 -9.251 1.307 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.213 -7.425 2.434 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.473 -7.320 1.221 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.006 -9.728 3.010 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.187 -8.471 3.326 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.565 -9.513 0.669 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.064 -10.379 4.077 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.422 -11.450 3.718 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.297 -10.870 0.221 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.121 -11.727 1.527 1.00 0.00 H new ATOM 458 N CYS A 29 -4.244 -6.918 0.707 1.00 0.00 N ATOM 459 CA CYS A 29 -3.382 -5.865 1.215 1.00 0.00 C ATOM 460 C CYS A 29 -3.216 -4.778 0.168 1.00 0.00 C ATOM 461 O CYS A 29 -3.211 -3.592 0.498 1.00 0.00 O ATOM 462 CB CYS A 29 -2.025 -6.411 1.621 1.00 0.00 C ATOM 463 SG CYS A 29 -2.046 -7.492 3.084 1.00 0.00 S ATOM 0 H CYS A 29 -3.802 -7.835 0.642 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.853 -5.441 2.102 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.606 -6.967 0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.355 -5.573 1.815 1.00 0.00 H new ATOM 468 N GLN A 30 -3.104 -5.194 -1.097 1.00 0.00 N ATOM 469 CA GLN A 30 -3.043 -4.281 -2.215 1.00 0.00 C ATOM 470 C GLN A 30 -4.248 -3.372 -2.183 1.00 0.00 C ATOM 471 O GLN A 30 -4.094 -2.187 -2.126 1.00 0.00 O ATOM 472 CB GLN A 30 -2.997 -5.041 -3.551 1.00 0.00 C ATOM 473 CG GLN A 30 -3.102 -4.147 -4.789 1.00 0.00 C ATOM 474 CD GLN A 30 -1.946 -3.183 -4.938 1.00 0.00 C ATOM 475 OE1 GLN A 30 -0.821 -3.472 -4.537 1.00 0.00 O ATOM 476 NE2 GLN A 30 -2.197 -2.041 -5.502 1.00 0.00 N ATOM 0 H GLN A 30 -3.054 -6.177 -1.363 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.130 -3.691 -2.132 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.066 -5.605 -3.603 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.810 -5.766 -3.571 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.157 -4.776 -5.678 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.032 -3.581 -4.741 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.141 -1.828 -5.825 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.450 -1.356 -5.622 1.00 0.00 H new ATOM 485 N GLN A 31 -5.431 -3.961 -2.140 1.00 0.00 N ATOM 486 CA GLN A 31 -6.687 -3.209 -2.135 1.00 0.00 C ATOM 487 C GLN A 31 -6.736 -2.196 -0.991 1.00 0.00 C ATOM 488 O GLN A 31 -7.009 -1.009 -1.214 1.00 0.00 O ATOM 489 CB GLN A 31 -7.874 -4.153 -2.018 1.00 0.00 C ATOM 490 CG GLN A 31 -7.957 -5.182 -3.124 1.00 0.00 C ATOM 491 CD GLN A 31 -9.108 -6.146 -2.948 1.00 0.00 C ATOM 492 OE1 GLN A 31 -10.192 -5.686 -2.382 1.00 0.00 O flip ATOM 493 NE2 GLN A 31 -9.024 -7.310 -3.344 1.00 0.00 N flip ATOM 0 H GLN A 31 -5.554 -4.973 -2.107 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.739 -2.667 -3.079 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.821 -4.669 -1.059 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.792 -3.566 -2.013 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.061 -4.671 -4.081 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.023 -5.743 -3.162 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.164 -7.639 -3.782 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.815 -7.945 -3.234 1.00 0.00 H new ATOM 502 N VAL A 32 -6.439 -2.658 0.212 1.00 0.00 N ATOM 503 CA VAL A 32 -6.492 -1.818 1.403 1.00 0.00 C ATOM 504 C VAL A 32 -5.443 -0.703 1.342 1.00 0.00 C ATOM 505 O VAL A 32 -5.753 0.480 1.540 1.00 0.00 O ATOM 506 CB VAL A 32 -6.280 -2.647 2.702 1.00 0.00 C ATOM 507 CG1 VAL A 32 -6.403 -1.768 3.935 1.00 0.00 C ATOM 508 CG2 VAL A 32 -7.267 -3.795 2.781 1.00 0.00 C ATOM 0 H VAL A 32 -6.155 -3.621 0.393 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.488 -1.375 1.428 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.271 -3.059 2.669 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.251 -2.372 4.829 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -5.651 -0.980 3.897 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.396 -1.320 3.965 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -7.097 -4.358 3.698 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.284 -3.402 2.780 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.131 -4.452 1.922 1.00 0.00 H new ATOM 518 N CYS A 33 -4.224 -1.065 1.044 1.00 0.00 N ATOM 519 CA CYS A 33 -3.144 -0.112 1.019 1.00 0.00 C ATOM 520 C CYS A 33 -3.190 0.799 -0.203 1.00 0.00 C ATOM 521 O CYS A 33 -2.731 1.927 -0.140 1.00 0.00 O ATOM 522 CB CYS A 33 -1.793 -0.806 1.206 1.00 0.00 C ATOM 523 SG CYS A 33 -1.668 -1.628 2.841 1.00 0.00 S ATOM 0 H CYS A 33 -3.951 -2.020 0.813 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.277 0.555 1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.652 -1.544 0.417 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.992 -0.074 1.105 1.00 0.00 H new ATOM 528 N GLU A 34 -3.784 0.332 -1.291 1.00 0.00 N ATOM 529 CA GLU A 34 -3.949 1.147 -2.486 1.00 0.00 C ATOM 530 C GLU A 34 -5.011 2.185 -2.219 1.00 0.00 C ATOM 531 O GLU A 34 -4.875 3.335 -2.606 1.00 0.00 O ATOM 532 CB GLU A 34 -4.376 0.306 -3.671 1.00 0.00 C ATOM 533 CG GLU A 34 -4.356 1.034 -4.990 1.00 0.00 C ATOM 534 CD GLU A 34 -5.028 0.242 -6.054 1.00 0.00 C ATOM 535 OE1 GLU A 34 -6.129 0.634 -6.481 1.00 0.00 O ATOM 536 OE2 GLU A 34 -4.521 -0.827 -6.441 1.00 0.00 O ATOM 0 H GLU A 34 -4.162 -0.612 -1.371 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.993 1.615 -2.722 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.721 -0.563 -3.739 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.384 -0.068 -3.491 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.852 1.998 -4.883 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.325 1.237 -5.281 1.00 0.00 H new ATOM 543 N LYS A 35 -6.067 1.767 -1.532 1.00 0.00 N ATOM 544 CA LYS A 35 -7.137 2.669 -1.158 1.00 0.00 C ATOM 545 C LYS A 35 -6.578 3.746 -0.239 1.00 0.00 C ATOM 546 O LYS A 35 -6.875 4.932 -0.406 1.00 0.00 O ATOM 547 CB LYS A 35 -8.284 1.904 -0.488 1.00 0.00 C ATOM 548 CG LYS A 35 -9.489 2.763 -0.117 1.00 0.00 C ATOM 549 CD LYS A 35 -10.641 1.921 0.421 1.00 0.00 C ATOM 550 CE LYS A 35 -10.277 1.194 1.705 1.00 0.00 C ATOM 551 NZ LYS A 35 -11.380 0.333 2.179 1.00 0.00 N ATOM 0 H LYS A 35 -6.201 0.804 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.545 3.142 -2.051 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -8.613 1.109 -1.158 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.905 1.424 0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.195 3.498 0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -9.823 3.318 -0.993 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.503 2.563 0.602 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -10.939 1.193 -0.334 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.387 0.587 1.539 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -10.027 1.922 2.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -11.094 -0.146 3.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.222 0.916 2.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.602 -0.378 1.453 1.00 0.00 H new ATOM 565 N ARG A 36 -5.728 3.330 0.690 1.00 0.00 N ATOM 566 CA ARG A 36 -5.058 4.258 1.577 1.00 0.00 C ATOM 567 C ARG A 36 -4.063 5.148 0.823 1.00 0.00 C ATOM 568 O ARG A 36 -3.917 6.335 1.143 1.00 0.00 O ATOM 569 CB ARG A 36 -4.411 3.550 2.772 1.00 0.00 C ATOM 570 CG ARG A 36 -5.431 3.001 3.760 1.00 0.00 C ATOM 571 CD ARG A 36 -4.781 2.497 5.038 1.00 0.00 C ATOM 572 NE ARG A 36 -3.937 1.309 4.838 1.00 0.00 N ATOM 573 CZ ARG A 36 -3.001 0.885 5.715 1.00 0.00 C ATOM 574 NH1 ARG A 36 -2.724 1.609 6.810 1.00 0.00 N ATOM 575 NH2 ARG A 36 -2.349 -0.250 5.500 1.00 0.00 N ATOM 0 H ARG A 36 -5.489 2.351 0.845 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.825 4.916 1.986 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.788 2.733 2.409 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.752 4.248 3.288 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.153 3.780 4.005 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.986 2.188 3.292 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.175 3.295 5.467 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.559 2.262 5.764 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.067 0.770 3.982 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.221 2.483 6.983 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.017 1.285 7.470 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.554 -0.806 4.670 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.643 -0.566 6.165 1.00 0.00 H new ATOM 589 N LEU A 37 -3.402 4.588 -0.186 1.00 0.00 N ATOM 590 CA LEU A 37 -2.520 5.361 -1.052 1.00 0.00 C ATOM 591 C LEU A 37 -3.330 6.409 -1.798 1.00 0.00 C ATOM 592 O LEU A 37 -2.919 7.545 -1.914 1.00 0.00 O ATOM 593 CB LEU A 37 -1.771 4.447 -2.058 1.00 0.00 C ATOM 594 CG LEU A 37 -0.940 5.163 -3.137 1.00 0.00 C ATOM 595 CD1 LEU A 37 0.133 6.045 -2.526 1.00 0.00 C ATOM 596 CD2 LEU A 37 -0.318 4.180 -4.109 1.00 0.00 C ATOM 0 H LEU A 37 -3.462 3.598 -0.424 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.772 5.852 -0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.108 3.789 -1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.504 3.812 -2.555 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.630 5.800 -3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.698 6.533 -3.320 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.334 6.801 -1.895 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.806 5.435 -1.924 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.261 4.724 -4.856 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.338 3.498 -3.567 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.105 3.610 -4.604 1.00 0.00 H new ATOM 608 N ARG A 38 -4.504 6.018 -2.245 1.00 0.00 N ATOM 609 CA ARG A 38 -5.389 6.885 -2.993 1.00 0.00 C ATOM 610 C ARG A 38 -5.885 8.057 -2.124 1.00 0.00 C ATOM 611 O ARG A 38 -6.172 9.138 -2.636 1.00 0.00 O ATOM 612 CB ARG A 38 -6.547 6.073 -3.577 1.00 0.00 C ATOM 613 CG ARG A 38 -7.417 6.824 -4.574 1.00 0.00 C ATOM 614 CD ARG A 38 -6.608 7.299 -5.777 1.00 0.00 C ATOM 615 NE ARG A 38 -5.898 6.196 -6.450 1.00 0.00 N ATOM 616 CZ ARG A 38 -4.910 6.354 -7.343 1.00 0.00 C ATOM 617 NH1 ARG A 38 -4.606 7.562 -7.802 1.00 0.00 N ATOM 618 NH2 ARG A 38 -4.261 5.293 -7.808 1.00 0.00 N ATOM 0 H ARG A 38 -4.875 5.079 -2.098 1.00 0.00 H new ATOM 0 HA ARG A 38 -4.835 7.323 -3.823 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -6.141 5.188 -4.066 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -7.176 5.724 -2.758 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -8.227 6.177 -4.912 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -7.878 7.681 -4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -7.274 7.786 -6.489 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.885 8.048 -5.452 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.179 5.243 -6.220 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.125 8.377 -7.476 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.853 7.675 -8.481 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.514 4.359 -7.486 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.509 5.412 -8.487 1.00 0.00 H new ATOM 632 N GLU A 39 -5.957 7.841 -0.816 1.00 0.00 N ATOM 633 CA GLU A 39 -6.298 8.917 0.114 1.00 0.00 C ATOM 634 C GLU A 39 -5.158 9.926 0.123 1.00 0.00 C ATOM 635 O GLU A 39 -5.372 11.140 0.082 1.00 0.00 O ATOM 636 CB GLU A 39 -6.486 8.386 1.530 1.00 0.00 C ATOM 637 CG GLU A 39 -7.546 7.321 1.680 1.00 0.00 C ATOM 638 CD GLU A 39 -7.682 6.881 3.107 1.00 0.00 C ATOM 639 OE1 GLU A 39 -6.908 6.021 3.563 1.00 0.00 O ATOM 640 OE2 GLU A 39 -8.552 7.408 3.820 1.00 0.00 O ATOM 0 H GLU A 39 -5.785 6.937 -0.375 1.00 0.00 H new ATOM 0 HA GLU A 39 -7.232 9.375 -0.211 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.536 7.982 1.879 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.737 9.221 2.184 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.502 7.704 1.323 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.293 6.464 1.056 1.00 0.00 H new ATOM 647 N ARG A 40 -3.940 9.397 0.136 1.00 0.00 N ATOM 648 CA ARG A 40 -2.738 10.217 0.133 1.00 0.00 C ATOM 649 C ARG A 40 -2.629 10.955 -1.201 1.00 0.00 C ATOM 650 O ARG A 40 -2.222 12.113 -1.250 1.00 0.00 O ATOM 651 CB ARG A 40 -1.489 9.361 0.356 1.00 0.00 C ATOM 652 CG ARG A 40 -1.497 8.508 1.621 1.00 0.00 C ATOM 653 CD ARG A 40 -1.668 9.348 2.873 1.00 0.00 C ATOM 654 NE ARG A 40 -1.554 8.547 4.096 1.00 0.00 N ATOM 655 CZ ARG A 40 -2.164 8.822 5.258 1.00 0.00 C ATOM 656 NH1 ARG A 40 -3.056 9.810 5.328 1.00 0.00 N ATOM 657 NH2 ARG A 40 -1.895 8.091 6.338 1.00 0.00 N ATOM 0 H ARG A 40 -3.760 8.393 0.149 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.807 10.937 0.949 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.361 8.704 -0.504 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.620 10.018 0.387 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.305 7.778 1.561 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.565 7.947 1.686 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.915 10.136 2.885 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.642 9.837 2.850 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.964 7.715 4.060 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.276 10.359 4.497 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -3.519 10.017 6.213 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.226 7.323 6.281 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.358 8.299 7.223 1.00 0.00 H new ATOM 671 N GLU A 41 -2.997 10.257 -2.273 1.00 0.00 N ATOM 672 CA GLU A 41 -3.078 10.829 -3.617 1.00 0.00 C ATOM 673 C GLU A 41 -4.005 12.034 -3.610 1.00 0.00 C ATOM 674 O GLU A 41 -3.663 13.109 -4.112 1.00 0.00 O ATOM 675 CB GLU A 41 -3.630 9.798 -4.604 1.00 0.00 C ATOM 676 CG GLU A 41 -2.728 8.618 -4.893 1.00 0.00 C ATOM 677 CD GLU A 41 -1.483 9.033 -5.602 1.00 0.00 C ATOM 678 OE1 GLU A 41 -1.582 9.514 -6.759 1.00 0.00 O ATOM 679 OE2 GLU A 41 -0.378 8.893 -5.039 1.00 0.00 O ATOM 0 H GLU A 41 -3.250 9.270 -2.234 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.075 11.127 -3.922 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.577 9.422 -4.216 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.849 10.303 -5.545 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.466 8.123 -3.958 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.266 7.889 -5.499 1.00 0.00 H new ATOM 686 N GLY A 42 -5.168 11.848 -3.008 1.00 0.00 N ATOM 687 CA GLY A 42 -6.161 12.891 -2.921 1.00 0.00 C ATOM 688 C GLY A 42 -5.731 14.047 -2.040 1.00 0.00 C ATOM 689 O GLY A 42 -6.227 15.144 -2.188 1.00 0.00 O ATOM 0 H GLY A 42 -5.444 10.970 -2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.376 13.265 -3.922 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.088 12.470 -2.532 1.00 0.00 H new ATOM 693 N ARG A 43 -4.789 13.807 -1.144 1.00 0.00 N ATOM 694 CA ARG A 43 -4.326 14.843 -0.235 1.00 0.00 C ATOM 695 C ARG A 43 -3.561 15.939 -0.978 1.00 0.00 C ATOM 696 O ARG A 43 -3.573 17.093 -0.576 1.00 0.00 O ATOM 697 CB ARG A 43 -3.473 14.262 0.902 1.00 0.00 C ATOM 698 CG ARG A 43 -3.090 15.284 1.969 1.00 0.00 C ATOM 699 CD ARG A 43 -4.333 15.919 2.566 1.00 0.00 C ATOM 700 NE ARG A 43 -4.056 16.855 3.654 1.00 0.00 N ATOM 701 CZ ARG A 43 -5.017 17.446 4.386 1.00 0.00 C ATOM 702 NH1 ARG A 43 -6.298 17.212 4.112 1.00 0.00 N ATOM 703 NH2 ARG A 43 -4.697 18.278 5.374 1.00 0.00 N ATOM 0 H ARG A 43 -4.329 12.904 -1.026 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.213 15.293 0.211 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.020 13.446 1.374 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.564 13.834 0.479 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.509 14.799 2.754 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.455 16.054 1.532 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.875 16.443 1.779 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.990 15.131 2.936 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.083 17.071 3.869 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.550 16.585 3.348 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.028 17.659 4.666 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.717 18.471 5.581 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.432 18.722 5.925 1.00 0.00 H new ATOM 717 N ARG A 44 -2.948 15.594 -2.092 1.00 0.00 N ATOM 718 CA ARG A 44 -2.195 16.585 -2.848 1.00 0.00 C ATOM 719 C ARG A 44 -3.103 17.210 -3.909 1.00 0.00 C ATOM 720 O ARG A 44 -2.654 17.627 -4.985 1.00 0.00 O ATOM 721 CB ARG A 44 -0.919 15.967 -3.457 1.00 0.00 C ATOM 722 CG ARG A 44 -1.136 14.966 -4.579 1.00 0.00 C ATOM 723 CD ARG A 44 0.140 14.211 -4.881 1.00 0.00 C ATOM 724 NE ARG A 44 0.523 13.392 -3.731 1.00 0.00 N ATOM 725 CZ ARG A 44 0.491 12.066 -3.711 1.00 0.00 C ATOM 726 NH1 ARG A 44 0.442 11.383 -4.837 1.00 0.00 N ATOM 727 NH2 ARG A 44 0.574 11.427 -2.563 1.00 0.00 N ATOM 0 H ARG A 44 -2.952 14.655 -2.491 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.861 17.377 -2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.292 16.775 -3.833 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.361 15.475 -2.660 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.921 14.264 -4.299 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.477 15.485 -5.475 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.001 13.578 -5.757 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.939 14.913 -5.120 1.00 0.00 H new ATOM 0 HE ARG A 44 0.836 13.873 -2.888 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.428 11.874 -5.731 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.418 10.364 -4.814 1.00 0.00 H new ATOM 0 HH21 ARG A 44 0.663 11.951 -1.693 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.550 10.407 -2.544 1.00 0.00 H new ATOM 741 N GLU A 45 -4.388 17.272 -3.573 1.00 0.00 N ATOM 742 CA GLU A 45 -5.411 17.866 -4.399 1.00 0.00 C ATOM 743 C GLU A 45 -5.050 19.301 -4.736 1.00 0.00 C ATOM 744 O GLU A 45 -4.510 20.041 -3.891 1.00 0.00 O ATOM 745 CB GLU A 45 -6.771 17.800 -3.681 1.00 0.00 C ATOM 746 CG GLU A 45 -6.780 18.444 -2.294 1.00 0.00 C ATOM 747 CD GLU A 45 -8.101 18.306 -1.590 1.00 0.00 C ATOM 748 OE1 GLU A 45 -9.068 18.978 -1.996 1.00 0.00 O ATOM 749 OE2 GLU A 45 -8.196 17.550 -0.577 1.00 0.00 O ATOM 0 H GLU A 45 -4.746 16.898 -2.694 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.483 17.306 -5.331 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.521 18.290 -4.302 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.069 16.756 -3.586 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.000 17.989 -1.683 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.534 19.502 -2.389 1.00 0.00 H new ATOM 756 N VAL A 46 -5.283 19.685 -5.952 1.00 0.00 N ATOM 757 CA VAL A 46 -4.978 21.020 -6.356 1.00 0.00 C ATOM 758 C VAL A 46 -6.186 21.920 -6.225 1.00 0.00 C ATOM 759 O VAL A 46 -7.076 21.949 -7.083 1.00 0.00 O ATOM 760 CB VAL A 46 -4.317 21.119 -7.769 1.00 0.00 C ATOM 761 CG1 VAL A 46 -2.921 20.530 -7.729 1.00 0.00 C ATOM 762 CG2 VAL A 46 -5.143 20.407 -8.836 1.00 0.00 C ATOM 0 H VAL A 46 -5.683 19.094 -6.681 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.215 21.378 -5.665 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.267 22.175 -8.035 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -2.467 20.603 -8.717 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.314 21.080 -7.010 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.976 19.483 -7.431 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.647 20.501 -9.802 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.239 19.352 -8.578 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.133 20.859 -8.891 1.00 0.00 H new ATOM 772 N ASP A 47 -6.265 22.570 -5.110 1.00 0.00 N ATOM 773 CA ASP A 47 -7.310 23.515 -4.867 1.00 0.00 C ATOM 774 C ASP A 47 -6.842 24.878 -5.339 1.00 0.00 C ATOM 775 O ASP A 47 -6.116 25.559 -4.631 1.00 0.00 O ATOM 776 CB ASP A 47 -7.821 23.503 -3.377 1.00 0.00 C ATOM 777 CG ASP A 47 -6.787 23.839 -2.292 1.00 0.00 C ATOM 778 OD1 ASP A 47 -5.965 22.950 -1.909 1.00 0.00 O ATOM 779 OD2 ASP A 47 -6.816 24.960 -1.749 1.00 0.00 O ATOM 780 OXT ASP A 47 -7.133 25.242 -6.483 1.00 0.00 O ATOM 0 H ASP A 47 -5.606 22.462 -4.339 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.192 23.231 -5.440 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.645 24.212 -3.294 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.229 22.515 -3.165 1.00 0.00 H new TER 785 ASP A 47