USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 253 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 ARG N :NH3+ -123:sc= 0.118 (180deg=-0.304) USER MOD Single : A 3 THR OG1 : rot 28:sc= 0.535 USER MOD Single : A 5 HIS : no HE2:sc= -3.87! C(o=-3.9!,f=-9.4!) USER MOD Single : A 8 SER OG : rot -3:sc= 0.405 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.479 K(o=-0.48,f=-2.8!) USER MOD Single : A 17 SER OG : rot 2:sc= 0.661! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.1 K(o=-1.1,f=-9!) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.0334 F(o=-1.1!,f=-0.033) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.690 4.927 8.563 1.00 1.00 N ATOM 2 CA ARG A 1 12.866 3.781 7.627 1.00 1.00 C ATOM 3 C ARG A 1 14.272 3.210 7.781 1.00 1.00 C ATOM 4 O ARG A 1 15.096 3.756 8.513 1.00 1.00 O ATOM 5 CB ARG A 1 12.646 4.259 6.191 1.00 1.00 C ATOM 6 CG ARG A 1 11.173 4.614 5.991 1.00 1.00 C ATOM 7 CD ARG A 1 10.949 5.079 4.550 1.00 1.00 C ATOM 8 NE ARG A 1 9.548 5.432 4.349 1.00 1.00 N ATOM 9 CZ ARG A 1 9.049 5.598 3.128 1.00 1.00 C ATOM 10 NH1 ARG A 1 9.815 5.453 2.082 1.00 1.00 N ATOM 11 NH2 ARG A 1 7.790 5.910 2.976 1.00 1.00 N ATOM 0 H1 ARG A 1 11.877 4.745 9.185 1.00 1.00 H new ATOM 0 H2 ARG A 1 13.548 5.039 9.139 1.00 1.00 H new ATOM 0 H3 ARG A 1 12.522 5.797 8.019 1.00 1.00 H new ATOM 0 HA ARG A 1 12.139 3.002 7.858 1.00 1.00 H new ATOM 0 HB2 ARG A 1 13.271 5.128 5.986 1.00 1.00 H new ATOM 0 HB3 ARG A 1 12.942 3.480 5.488 1.00 1.00 H new ATOM 0 HG2 ARG A 1 10.547 3.748 6.206 1.00 1.00 H new ATOM 0 HG3 ARG A 1 10.880 5.400 6.687 1.00 1.00 H new ATOM 0 HD2 ARG A 1 11.583 5.939 4.334 1.00 1.00 H new ATOM 0 HD3 ARG A 1 11.236 4.289 3.856 1.00 1.00 H new ATOM 0 HE ARG A 1 8.941 5.554 5.159 1.00 1.00 H new ATOM 0 HH11 ARG A 1 10.799 5.212 2.200 1.00 1.00 H new ATOM 0 HH12 ARG A 1 9.430 5.581 1.146 1.00 1.00 H new ATOM 0 HH21 ARG A 1 7.191 6.026 3.793 1.00 1.00 H new ATOM 0 HH22 ARG A 1 7.406 6.038 2.040 1.00 1.00 H new ATOM 27 N ARG A 2 14.534 2.108 7.085 1.00 1.00 N ATOM 28 CA ARG A 2 15.841 1.462 7.149 1.00 1.00 C ATOM 29 C ARG A 2 16.875 2.271 6.373 1.00 1.00 C ATOM 30 O ARG A 2 16.564 2.871 5.344 1.00 1.00 O ATOM 31 CB ARG A 2 15.750 0.044 6.563 1.00 1.00 C ATOM 32 CG ARG A 2 14.633 -0.753 7.267 1.00 1.00 C ATOM 33 CD ARG A 2 15.052 -1.096 8.706 1.00 1.00 C ATOM 34 NE ARG A 2 14.124 -2.066 9.290 1.00 1.00 N ATOM 35 CZ ARG A 2 13.028 -1.674 9.936 1.00 1.00 C ATOM 36 NH1 ARG A 2 12.748 -0.403 10.040 1.00 1.00 N ATOM 37 NH2 ARG A 2 12.227 -2.562 10.461 1.00 1.00 N ATOM 0 H ARG A 2 13.862 1.645 6.473 1.00 1.00 H new ATOM 0 HA ARG A 2 16.150 1.405 8.193 1.00 1.00 H new ATOM 0 HB2 ARG A 2 15.550 0.097 5.493 1.00 1.00 H new ATOM 0 HB3 ARG A 2 16.704 -0.469 6.684 1.00 1.00 H new ATOM 0 HG2 ARG A 2 13.712 -0.170 7.278 1.00 1.00 H new ATOM 0 HG3 ARG A 2 14.425 -1.668 6.713 1.00 1.00 H new ATOM 0 HD2 ARG A 2 16.063 -1.503 8.710 1.00 1.00 H new ATOM 0 HD3 ARG A 2 15.070 -0.190 9.312 1.00 1.00 H new ATOM 0 HE ARG A 2 14.321 -3.063 9.200 1.00 1.00 H new ATOM 0 HH11 ARG A 2 13.370 0.292 9.626 1.00 1.00 H new ATOM 0 HH12 ARG A 2 11.908 -0.105 10.535 1.00 1.00 H new ATOM 0 HH21 ARG A 2 12.441 -3.556 10.376 1.00 1.00 H new ATOM 0 HH22 ARG A 2 11.387 -2.262 10.956 1.00 1.00 H new ATOM 51 N THR A 3 18.111 2.282 6.873 1.00 1.00 N ATOM 52 CA THR A 3 19.194 3.020 6.222 1.00 1.00 C ATOM 53 C THR A 3 20.057 2.077 5.393 1.00 1.00 C ATOM 54 O THR A 3 20.655 1.141 5.921 1.00 1.00 O ATOM 55 CB THR A 3 20.062 3.711 7.277 1.00 1.00 C ATOM 56 OG1 THR A 3 20.590 2.737 8.165 1.00 1.00 O ATOM 57 CG2 THR A 3 19.215 4.714 8.060 1.00 1.00 C ATOM 0 H THR A 3 18.387 1.790 7.723 1.00 1.00 H new ATOM 0 HA THR A 3 18.755 3.770 5.564 1.00 1.00 H new ATOM 0 HB THR A 3 20.881 4.237 6.787 1.00 1.00 H new ATOM 0 HG1 THR A 3 20.678 1.881 7.697 1.00 1.00 H new ATOM 0 HG21 THR A 3 19.834 5.205 8.811 1.00 1.00 H new ATOM 0 HG22 THR A 3 18.812 5.461 7.377 1.00 1.00 H new ATOM 0 HG23 THR A 3 18.394 4.192 8.552 1.00 1.00 H new ATOM 65 N CYS A 4 20.116 2.338 4.092 1.00 1.00 N ATOM 66 CA CYS A 4 20.910 1.512 3.186 1.00 1.00 C ATOM 67 C CYS A 4 21.208 2.263 1.895 1.00 1.00 C ATOM 68 O CYS A 4 20.433 3.123 1.475 1.00 1.00 O ATOM 69 CB CYS A 4 20.176 0.206 2.867 1.00 1.00 C ATOM 70 SG CYS A 4 21.339 -0.971 2.134 1.00 1.00 S ATOM 0 H CYS A 4 19.626 3.111 3.641 1.00 1.00 H new ATOM 0 HA CYS A 4 21.852 1.277 3.682 1.00 1.00 H new ATOM 0 HB2 CYS A 4 19.742 -0.212 3.775 1.00 1.00 H new ATOM 0 HB3 CYS A 4 19.352 0.397 2.179 1.00 1.00 H new ATOM 75 N HIS A 5 22.336 1.934 1.266 1.00 1.00 N ATOM 76 CA HIS A 5 22.735 2.584 0.016 1.00 1.00 C ATOM 77 C HIS A 5 23.310 1.549 -0.948 1.00 1.00 C ATOM 78 O HIS A 5 23.477 0.386 -0.584 1.00 1.00 O ATOM 79 CB HIS A 5 23.785 3.659 0.307 1.00 1.00 C ATOM 80 CG HIS A 5 23.990 4.507 -0.919 1.00 1.00 C ATOM 81 ND1 HIS A 5 24.927 4.187 -1.890 1.00 1.00 N ATOM 82 CD2 HIS A 5 23.389 5.664 -1.344 1.00 1.00 C ATOM 83 CE1 HIS A 5 24.863 5.135 -2.843 1.00 1.00 C ATOM 84 NE2 HIS A 5 23.942 6.060 -2.559 1.00 1.00 N ATOM 0 H HIS A 5 22.988 1.224 1.599 1.00 1.00 H new ATOM 0 HA HIS A 5 21.861 3.048 -0.440 1.00 1.00 H new ATOM 0 HB2 HIS A 5 23.462 4.281 1.142 1.00 1.00 H new ATOM 0 HB3 HIS A 5 24.726 3.193 0.601 1.00 1.00 H new ATOM 0 HD1 HIS A 5 25.551 3.380 -1.883 1.00 1.00 H new ATOM 0 HD2 HIS A 5 22.606 6.188 -0.817 1.00 1.00 H new ATOM 0 HE1 HIS A 5 25.481 5.147 -3.729 1.00 1.00 H new ATOM 93 N CYS A 6 23.616 1.969 -2.178 1.00 1.00 N ATOM 94 CA CYS A 6 24.175 1.054 -3.182 1.00 1.00 C ATOM 95 C CYS A 6 25.560 1.539 -3.615 1.00 1.00 C ATOM 96 O CYS A 6 25.762 2.732 -3.844 1.00 1.00 O ATOM 97 CB CYS A 6 23.219 0.988 -4.388 1.00 1.00 C ATOM 98 SG CYS A 6 22.018 -0.346 -4.138 1.00 1.00 S ATOM 0 H CYS A 6 23.488 2.927 -2.503 1.00 1.00 H new ATOM 0 HA CYS A 6 24.282 0.056 -2.757 1.00 1.00 H new ATOM 0 HB2 CYS A 6 22.701 1.940 -4.507 1.00 1.00 H new ATOM 0 HB3 CYS A 6 23.784 0.816 -5.304 1.00 1.00 H new ATOM 103 N ARG A 7 26.514 0.607 -3.719 1.00 1.00 N ATOM 104 CA ARG A 7 27.880 0.962 -4.117 1.00 1.00 C ATOM 105 C ARG A 7 28.643 -0.233 -4.700 1.00 1.00 C ATOM 106 O ARG A 7 28.393 -1.384 -4.335 1.00 1.00 O ATOM 107 CB ARG A 7 28.624 1.512 -2.905 1.00 1.00 C ATOM 108 CG ARG A 7 28.616 0.475 -1.778 1.00 1.00 C ATOM 109 CD ARG A 7 29.350 1.050 -0.572 1.00 1.00 C ATOM 110 NE ARG A 7 28.566 2.130 0.033 1.00 1.00 N ATOM 111 CZ ARG A 7 29.042 2.823 1.062 1.00 1.00 C ATOM 112 NH1 ARG A 7 30.222 2.545 1.545 1.00 1.00 N ATOM 113 NH2 ARG A 7 28.329 3.781 1.591 1.00 1.00 N ATOM 0 H ARG A 7 26.368 -0.386 -3.536 1.00 1.00 H new ATOM 0 HA ARG A 7 27.818 1.717 -4.901 1.00 1.00 H new ATOM 0 HB2 ARG A 7 29.650 1.759 -3.178 1.00 1.00 H new ATOM 0 HB3 ARG A 7 28.154 2.435 -2.566 1.00 1.00 H new ATOM 0 HG2 ARG A 7 27.591 0.219 -1.509 1.00 1.00 H new ATOM 0 HG3 ARG A 7 29.098 -0.445 -2.109 1.00 1.00 H new ATOM 0 HD2 ARG A 7 29.527 0.265 0.163 1.00 1.00 H new ATOM 0 HD3 ARG A 7 30.326 1.427 -0.878 1.00 1.00 H new ATOM 0 HE ARG A 7 27.643 2.353 -0.340 1.00 1.00 H new ATOM 0 HH11 ARG A 7 30.778 1.796 1.133 1.00 1.00 H new ATOM 0 HH12 ARG A 7 30.588 3.077 2.335 1.00 1.00 H new ATOM 0 HH21 ARG A 7 27.406 3.998 1.214 1.00 1.00 H new ATOM 0 HH22 ARG A 7 28.695 4.313 2.381 1.00 1.00 H new ATOM 127 N SER A 8 29.575 0.056 -5.622 1.00 1.00 N ATOM 128 CA SER A 8 30.378 -0.987 -6.266 1.00 1.00 C ATOM 129 C SER A 8 31.198 -1.776 -5.250 1.00 1.00 C ATOM 130 O SER A 8 31.272 -3.001 -5.334 1.00 1.00 O ATOM 131 CB SER A 8 31.316 -0.356 -7.297 1.00 1.00 C ATOM 132 OG SER A 8 30.548 0.357 -8.258 1.00 1.00 O ATOM 0 H SER A 8 29.788 1.003 -5.936 1.00 1.00 H new ATOM 0 HA SER A 8 29.692 -1.678 -6.757 1.00 1.00 H new ATOM 0 HB2 SER A 8 32.017 0.317 -6.804 1.00 1.00 H new ATOM 0 HB3 SER A 8 31.907 -1.129 -7.788 1.00 1.00 H new ATOM 0 HG SER A 8 29.594 0.243 -8.064 1.00 1.00 H new ATOM 138 N ARG A 9 31.820 -1.080 -4.295 1.00 1.00 N ATOM 139 CA ARG A 9 32.640 -1.747 -3.274 1.00 1.00 C ATOM 140 C ARG A 9 32.122 -1.424 -1.879 1.00 1.00 C ATOM 141 O ARG A 9 31.720 -0.296 -1.599 1.00 1.00 O ATOM 142 CB ARG A 9 34.096 -1.289 -3.394 1.00 1.00 C ATOM 143 CG ARG A 9 34.170 0.234 -3.259 1.00 1.00 C ATOM 144 CD ARG A 9 35.618 0.694 -3.426 1.00 1.00 C ATOM 145 NE ARG A 9 35.702 2.146 -3.312 1.00 1.00 N ATOM 146 CZ ARG A 9 36.877 2.767 -3.299 1.00 1.00 C ATOM 147 NH1 ARG A 9 37.981 2.077 -3.390 1.00 1.00 N ATOM 148 NH2 ARG A 9 36.927 4.067 -3.193 1.00 1.00 N ATOM 0 H ARG A 9 31.774 -0.065 -4.205 1.00 1.00 H new ATOM 0 HA ARG A 9 32.581 -2.824 -3.434 1.00 1.00 H new ATOM 0 HB2 ARG A 9 34.701 -1.762 -2.621 1.00 1.00 H new ATOM 0 HB3 ARG A 9 34.507 -1.599 -4.355 1.00 1.00 H new ATOM 0 HG2 ARG A 9 33.539 0.707 -4.011 1.00 1.00 H new ATOM 0 HG3 ARG A 9 33.790 0.542 -2.285 1.00 1.00 H new ATOM 0 HD2 ARG A 9 36.246 0.226 -2.668 1.00 1.00 H new ATOM 0 HD3 ARG A 9 35.999 0.376 -4.396 1.00 1.00 H new ATOM 0 HE ARG A 9 34.845 2.694 -3.241 1.00 1.00 H new ATOM 0 HH11 ARG A 9 37.942 1.061 -3.471 1.00 1.00 H new ATOM 0 HH12 ARG A 9 38.883 2.554 -3.380 1.00 1.00 H new ATOM 0 HH21 ARG A 9 36.064 4.606 -3.120 1.00 1.00 H new ATOM 0 HH22 ARG A 9 37.829 4.544 -3.183 1.00 1.00 H new ATOM 162 N CYS A 10 32.137 -2.428 -1.003 1.00 1.00 N ATOM 163 CA CYS A 10 31.670 -2.256 0.375 1.00 1.00 C ATOM 164 C CYS A 10 32.825 -2.427 1.355 1.00 1.00 C ATOM 165 O CYS A 10 33.555 -3.418 1.312 1.00 1.00 O ATOM 166 CB CYS A 10 30.574 -3.280 0.678 1.00 1.00 C ATOM 167 SG CYS A 10 29.025 -2.743 -0.086 1.00 1.00 S ATOM 0 H CYS A 10 32.467 -3.368 -1.221 1.00 1.00 H new ATOM 0 HA CYS A 10 31.267 -1.250 0.487 1.00 1.00 H new ATOM 0 HB2 CYS A 10 30.860 -4.260 0.296 1.00 1.00 H new ATOM 0 HB3 CYS A 10 30.445 -3.383 1.755 1.00 1.00 H new ATOM 172 N LEU A 11 32.980 -1.446 2.236 1.00 1.00 N ATOM 173 CA LEU A 11 34.038 -1.473 3.235 1.00 1.00 C ATOM 174 C LEU A 11 33.621 -2.357 4.409 1.00 1.00 C ATOM 175 O LEU A 11 32.445 -2.694 4.554 1.00 1.00 O ATOM 176 CB LEU A 11 34.333 -0.043 3.715 1.00 1.00 C ATOM 177 CG LEU A 11 35.218 0.675 2.691 1.00 1.00 C ATOM 178 CD1 LEU A 11 34.523 0.695 1.326 1.00 1.00 C ATOM 179 CD2 LEU A 11 35.466 2.114 3.156 1.00 1.00 C ATOM 0 H LEU A 11 32.383 -0.620 2.278 1.00 1.00 H new ATOM 0 HA LEU A 11 34.944 -1.888 2.793 1.00 1.00 H new ATOM 0 HB2 LEU A 11 33.400 0.505 3.851 1.00 1.00 H new ATOM 0 HB3 LEU A 11 34.831 -0.070 4.684 1.00 1.00 H new ATOM 0 HG LEU A 11 36.168 0.147 2.603 1.00 1.00 H new ATOM 0 HD11 LEU A 11 35.157 1.207 0.602 1.00 1.00 H new ATOM 0 HD12 LEU A 11 34.345 -0.328 0.993 1.00 1.00 H new ATOM 0 HD13 LEU A 11 33.571 1.220 1.410 1.00 1.00 H new ATOM 0 HD21 LEU A 11 36.096 2.628 2.429 1.00 1.00 H new ATOM 0 HD22 LEU A 11 34.514 2.637 3.245 1.00 1.00 H new ATOM 0 HD23 LEU A 11 35.965 2.102 4.125 1.00 1.00 H new ATOM 191 N ARG A 12 34.584 -2.745 5.237 1.00 1.00 N ATOM 192 CA ARG A 12 34.296 -3.604 6.388 1.00 1.00 C ATOM 193 C ARG A 12 33.366 -2.918 7.394 1.00 1.00 C ATOM 194 O ARG A 12 33.378 -3.248 8.579 1.00 1.00 O ATOM 195 CB ARG A 12 35.601 -3.988 7.087 1.00 1.00 C ATOM 196 CG ARG A 12 36.352 -2.720 7.502 1.00 1.00 C ATOM 197 CD ARG A 12 37.644 -3.106 8.224 1.00 1.00 C ATOM 198 NE ARG A 12 38.398 -1.908 8.581 1.00 1.00 N ATOM 199 CZ ARG A 12 39.517 -1.984 9.293 1.00 1.00 C ATOM 200 NH1 ARG A 12 39.961 -3.146 9.691 1.00 1.00 N ATOM 201 NH2 ARG A 12 40.171 -0.898 9.596 1.00 1.00 N ATOM 0 H ARG A 12 35.565 -2.483 5.138 1.00 1.00 H new ATOM 0 HA ARG A 12 33.792 -4.495 6.015 1.00 1.00 H new ATOM 0 HB2 ARG A 12 35.390 -4.601 7.963 1.00 1.00 H new ATOM 0 HB3 ARG A 12 36.220 -4.588 6.420 1.00 1.00 H new ATOM 0 HG2 ARG A 12 36.580 -2.116 6.624 1.00 1.00 H new ATOM 0 HG3 ARG A 12 35.726 -2.111 8.154 1.00 1.00 H new ATOM 0 HD2 ARG A 12 37.411 -3.679 9.122 1.00 1.00 H new ATOM 0 HD3 ARG A 12 38.249 -3.748 7.584 1.00 1.00 H new ATOM 0 HE ARG A 12 38.059 -0.995 8.278 1.00 1.00 H new ATOM 0 HH11 ARG A 12 39.449 -3.996 9.455 1.00 1.00 H new ATOM 0 HH12 ARG A 12 40.820 -3.204 10.238 1.00 1.00 H new ATOM 0 HH21 ARG A 12 39.824 0.010 9.286 1.00 1.00 H new ATOM 0 HH22 ARG A 12 41.030 -0.956 10.143 1.00 1.00 H new ATOM 215 N ARG A 13 32.557 -1.965 6.920 1.00 1.00 N ATOM 216 CA ARG A 13 31.623 -1.241 7.786 1.00 1.00 C ATOM 217 C ARG A 13 30.176 -1.539 7.388 1.00 1.00 C ATOM 218 O ARG A 13 29.280 -1.497 8.231 1.00 1.00 O ATOM 219 CB ARG A 13 31.890 0.270 7.705 1.00 1.00 C ATOM 220 CG ARG A 13 30.971 1.004 8.687 1.00 1.00 C ATOM 221 CD ARG A 13 31.247 2.508 8.626 1.00 1.00 C ATOM 222 NE ARG A 13 32.578 2.798 9.146 1.00 1.00 N ATOM 223 CZ ARG A 13 33.058 4.038 9.153 1.00 1.00 C ATOM 224 NH1 ARG A 13 32.338 5.019 8.680 1.00 1.00 N ATOM 225 NH2 ARG A 13 34.248 4.274 9.633 1.00 1.00 N ATOM 0 H ARG A 13 32.531 -1.678 5.942 1.00 1.00 H new ATOM 0 HA ARG A 13 31.776 -1.575 8.812 1.00 1.00 H new ATOM 0 HB2 ARG A 13 32.933 0.479 7.941 1.00 1.00 H new ATOM 0 HB3 ARG A 13 31.715 0.627 6.690 1.00 1.00 H new ATOM 0 HG2 ARG A 13 29.928 0.806 8.441 1.00 1.00 H new ATOM 0 HG3 ARG A 13 31.136 0.635 9.699 1.00 1.00 H new ATOM 0 HD2 ARG A 13 31.167 2.858 7.597 1.00 1.00 H new ATOM 0 HD3 ARG A 13 30.497 3.046 9.206 1.00 1.00 H new ATOM 0 HE ARG A 13 33.151 2.037 9.511 1.00 1.00 H new ATOM 0 HH11 ARG A 13 31.408 4.834 8.305 1.00 1.00 H new ATOM 0 HH12 ARG A 13 32.706 5.970 8.685 1.00 1.00 H new ATOM 0 HH21 ARG A 13 34.810 3.507 10.003 1.00 1.00 H new ATOM 0 HH22 ARG A 13 34.616 5.225 9.638 1.00 1.00 H new ATOM 239 N GLU A 14 29.948 -1.833 6.101 1.00 1.00 N ATOM 240 CA GLU A 14 28.602 -2.130 5.609 1.00 1.00 C ATOM 241 C GLU A 14 28.444 -3.628 5.365 1.00 1.00 C ATOM 242 O GLU A 14 29.406 -4.388 5.473 1.00 1.00 O ATOM 243 CB GLU A 14 28.359 -1.373 4.299 1.00 1.00 C ATOM 244 CG GLU A 14 28.455 0.141 4.546 1.00 1.00 C ATOM 245 CD GLU A 14 29.916 0.584 4.553 1.00 1.00 C ATOM 246 OE1 GLU A 14 30.777 -0.275 4.472 1.00 1.00 O ATOM 247 OE2 GLU A 14 30.152 1.778 4.648 1.00 1.00 O ATOM 0 H GLU A 14 30.676 -1.871 5.387 1.00 1.00 H new ATOM 0 HA GLU A 14 27.876 -1.815 6.358 1.00 1.00 H new ATOM 0 HB2 GLU A 14 29.093 -1.676 3.552 1.00 1.00 H new ATOM 0 HB3 GLU A 14 27.376 -1.624 3.900 1.00 1.00 H new ATOM 0 HG2 GLU A 14 27.908 0.678 3.771 1.00 1.00 H new ATOM 0 HG3 GLU A 14 27.987 0.392 5.498 1.00 1.00 H new ATOM 254 N SER A 15 27.222 -4.048 5.034 1.00 1.00 N ATOM 255 CA SER A 15 26.937 -5.462 4.770 1.00 1.00 C ATOM 256 C SER A 15 26.035 -5.599 3.548 1.00 1.00 C ATOM 257 O SER A 15 25.104 -4.816 3.365 1.00 1.00 O ATOM 258 CB SER A 15 26.249 -6.089 5.983 1.00 1.00 C ATOM 259 OG SER A 15 26.103 -7.487 5.770 1.00 1.00 O ATOM 0 H SER A 15 26.414 -3.432 4.942 1.00 1.00 H new ATOM 0 HA SER A 15 27.878 -5.978 4.579 1.00 1.00 H new ATOM 0 HB2 SER A 15 26.836 -5.906 6.883 1.00 1.00 H new ATOM 0 HB3 SER A 15 25.273 -5.630 6.140 1.00 1.00 H new ATOM 0 HG SER A 15 25.664 -7.892 6.547 1.00 1.00 H new ATOM 265 N ASN A 16 26.320 -6.593 2.711 1.00 1.00 N ATOM 266 CA ASN A 16 25.528 -6.814 1.501 1.00 1.00 C ATOM 267 C ASN A 16 24.194 -7.478 1.832 1.00 1.00 C ATOM 268 O ASN A 16 24.151 -8.538 2.456 1.00 1.00 O ATOM 269 CB ASN A 16 26.309 -7.696 0.524 1.00 1.00 C ATOM 270 CG ASN A 16 27.465 -6.908 -0.083 1.00 1.00 C ATOM 271 OD1 ASN A 16 27.469 -5.678 -0.036 1.00 1.00 O ATOM 272 ND2 ASN A 16 28.452 -7.546 -0.650 1.00 1.00 N ATOM 0 H ASN A 16 27.086 -7.253 2.845 1.00 1.00 H new ATOM 0 HA ASN A 16 25.328 -5.845 1.044 1.00 1.00 H new ATOM 0 HB2 ASN A 16 26.691 -8.576 1.042 1.00 1.00 H new ATOM 0 HB3 ASN A 16 25.647 -8.052 -0.265 1.00 1.00 H new ATOM 0 HD21 ASN A 16 29.230 -7.025 -1.056 1.00 1.00 H new ATOM 0 HD22 ASN A 16 28.446 -8.565 -0.687 1.00 1.00 H new ATOM 279 N SER A 17 23.101 -6.843 1.401 1.00 1.00 N ATOM 280 CA SER A 17 21.754 -7.371 1.646 1.00 1.00 C ATOM 281 C SER A 17 21.015 -7.609 0.329 1.00 1.00 C ATOM 282 O SER A 17 19.875 -8.076 0.326 1.00 1.00 O ATOM 283 CB SER A 17 20.960 -6.384 2.501 1.00 1.00 C ATOM 284 OG SER A 17 19.584 -6.743 2.476 1.00 1.00 O ATOM 0 H SER A 17 23.121 -5.965 0.882 1.00 1.00 H new ATOM 0 HA SER A 17 21.849 -8.322 2.171 1.00 1.00 H new ATOM 0 HB2 SER A 17 21.331 -6.392 3.526 1.00 1.00 H new ATOM 0 HB3 SER A 17 21.090 -5.370 2.123 1.00 1.00 H new ATOM 0 HG SER A 17 19.468 -7.558 1.945 1.00 1.00 H new ATOM 290 N GLY A 18 21.663 -7.284 -0.786 1.00 1.00 N ATOM 291 CA GLY A 18 21.042 -7.471 -2.095 1.00 1.00 C ATOM 292 C GLY A 18 21.899 -6.864 -3.202 1.00 1.00 C ATOM 293 O GLY A 18 23.068 -6.543 -2.988 1.00 1.00 O ATOM 0 H GLY A 18 22.606 -6.895 -0.811 1.00 1.00 H new ATOM 0 HA2 GLY A 18 20.898 -8.535 -2.284 1.00 1.00 H new ATOM 0 HA3 GLY A 18 20.054 -7.010 -2.101 1.00 1.00 H new ATOM 297 N SER A 19 21.310 -6.715 -4.391 1.00 1.00 N ATOM 298 CA SER A 19 22.030 -6.150 -5.537 1.00 1.00 C ATOM 299 C SER A 19 21.206 -5.066 -6.229 1.00 1.00 C ATOM 300 O SER A 19 19.976 -5.091 -6.205 1.00 1.00 O ATOM 301 CB SER A 19 22.350 -7.258 -6.541 1.00 1.00 C ATOM 302 OG SER A 19 23.215 -8.207 -5.934 1.00 1.00 O ATOM 0 H SER A 19 20.343 -6.975 -4.586 1.00 1.00 H new ATOM 0 HA SER A 19 22.952 -5.701 -5.168 1.00 1.00 H new ATOM 0 HB2 SER A 19 21.431 -7.744 -6.869 1.00 1.00 H new ATOM 0 HB3 SER A 19 22.821 -6.835 -7.429 1.00 1.00 H new ATOM 0 HG SER A 19 23.420 -8.919 -6.575 1.00 1.00 H new ATOM 308 N CYS A 20 21.908 -4.118 -6.851 1.00 1.00 N ATOM 309 CA CYS A 20 21.264 -3.016 -7.566 1.00 1.00 C ATOM 310 C CYS A 20 22.077 -2.668 -8.817 1.00 1.00 C ATOM 311 O CYS A 20 23.293 -2.865 -8.851 1.00 1.00 O ATOM 312 CB CYS A 20 21.155 -1.774 -6.653 1.00 1.00 C ATOM 313 SG CYS A 20 22.543 -1.759 -5.487 1.00 1.00 S ATOM 0 H CYS A 20 22.927 -4.092 -6.874 1.00 1.00 H new ATOM 0 HA CYS A 20 20.261 -3.325 -7.859 1.00 1.00 H new ATOM 0 HB2 CYS A 20 21.162 -0.865 -7.255 1.00 1.00 H new ATOM 0 HB3 CYS A 20 20.210 -1.790 -6.110 1.00 1.00 H new ATOM 318 N ASN A 21 21.399 -2.157 -9.847 1.00 1.00 N ATOM 319 CA ASN A 21 22.064 -1.787 -11.105 1.00 1.00 C ATOM 320 C ASN A 21 21.966 -0.285 -11.361 1.00 1.00 C ATOM 321 O ASN A 21 20.885 0.236 -11.637 1.00 1.00 O ATOM 322 CB ASN A 21 21.415 -2.540 -12.268 1.00 1.00 C ATOM 323 CG ASN A 21 19.928 -2.210 -12.340 1.00 1.00 C ATOM 324 OD1 ASN A 21 19.370 -1.649 -11.397 1.00 1.00 O ATOM 325 ND2 ASN A 21 19.249 -2.521 -13.411 1.00 1.00 N ATOM 0 H ASN A 21 20.393 -1.989 -9.838 1.00 1.00 H new ATOM 0 HA ASN A 21 23.117 -2.056 -11.024 1.00 1.00 H new ATOM 0 HB2 ASN A 21 21.902 -2.268 -13.205 1.00 1.00 H new ATOM 0 HB3 ASN A 21 21.552 -3.614 -12.138 1.00 1.00 H new ATOM 0 HD21 ASN A 21 18.255 -2.299 -13.467 1.00 1.00 H new ATOM 0 HD22 ASN A 21 19.713 -2.986 -14.192 1.00 1.00 H new ATOM 332 N ILE A 22 23.105 0.407 -11.272 1.00 1.00 N ATOM 333 CA ILE A 22 23.147 1.855 -11.503 1.00 1.00 C ATOM 334 C ILE A 22 24.219 2.191 -12.546 1.00 1.00 C ATOM 335 O ILE A 22 25.352 1.717 -12.456 1.00 1.00 O ATOM 336 CB ILE A 22 23.463 2.589 -10.193 1.00 1.00 C ATOM 337 CG1 ILE A 22 22.369 2.273 -9.153 1.00 1.00 C ATOM 338 CG2 ILE A 22 23.493 4.099 -10.464 1.00 1.00 C ATOM 339 CD1 ILE A 22 22.805 2.713 -7.735 1.00 1.00 C ATOM 0 H ILE A 22 24.008 -0.009 -11.043 1.00 1.00 H new ATOM 0 HA ILE A 22 22.173 2.177 -11.871 1.00 1.00 H new ATOM 0 HB ILE A 22 24.430 2.264 -9.809 1.00 1.00 H new ATOM 0 HG12 ILE A 22 21.445 2.782 -9.427 1.00 1.00 H new ATOM 0 HG13 ILE A 22 22.158 1.204 -9.156 1.00 1.00 H new ATOM 0 HG21 ILE A 22 23.717 4.630 -9.539 1.00 1.00 H new ATOM 0 HG22 ILE A 22 24.261 4.321 -11.205 1.00 1.00 H new ATOM 0 HG23 ILE A 22 22.522 4.420 -10.841 1.00 1.00 H new ATOM 0 HD11 ILE A 22 22.015 2.478 -7.022 1.00 1.00 H new ATOM 0 HD12 ILE A 22 23.716 2.184 -7.454 1.00 1.00 H new ATOM 0 HD13 ILE A 22 22.992 3.787 -7.729 1.00 1.00 H new ATOM 351 N ASN A 23 23.847 3.003 -13.533 1.00 1.00 N ATOM 352 CA ASN A 23 24.776 3.402 -14.595 1.00 1.00 C ATOM 353 C ASN A 23 25.357 2.184 -15.310 1.00 1.00 C ATOM 354 O ASN A 23 26.513 2.196 -15.733 1.00 1.00 O ATOM 355 CB ASN A 23 25.920 4.238 -14.012 1.00 1.00 C ATOM 356 CG ASN A 23 25.396 5.581 -13.509 1.00 1.00 C ATOM 357 OD1 ASN A 23 24.355 6.131 -14.074 1.00 1.00 O flip ATOM 358 ND2 ASN A 23 25.951 6.145 -12.566 1.00 1.00 N flip ATOM 0 H ASN A 23 22.911 3.399 -13.622 1.00 1.00 H new ATOM 0 HA ASN A 23 24.216 3.996 -15.317 1.00 1.00 H new ATOM 0 HB2 ASN A 23 26.394 3.696 -13.194 1.00 1.00 H new ATOM 0 HB3 ASN A 23 26.684 4.400 -14.772 1.00 1.00 H new ATOM 0 HD21 ASN A 23 26.764 5.717 -12.123 1.00 1.00 H new ATOM 0 HD22 ASN A 23 25.598 7.040 -12.228 1.00 1.00 H new ATOM 365 N GLY A 24 24.549 1.140 -15.453 1.00 1.00 N ATOM 366 CA GLY A 24 24.993 -0.075 -16.132 1.00 1.00 C ATOM 367 C GLY A 24 25.968 -0.871 -15.271 1.00 1.00 C ATOM 368 O GLY A 24 26.078 -2.088 -15.414 1.00 1.00 O ATOM 0 H GLY A 24 23.589 1.108 -15.111 1.00 1.00 H new ATOM 0 HA2 GLY A 24 24.129 -0.695 -16.373 1.00 1.00 H new ATOM 0 HA3 GLY A 24 25.470 0.188 -17.076 1.00 1.00 H new ATOM 372 N ARG A 25 26.671 -0.186 -14.377 1.00 1.00 N ATOM 373 CA ARG A 25 27.624 -0.862 -13.503 1.00 1.00 C ATOM 374 C ARG A 25 26.879 -1.647 -12.433 1.00 1.00 C ATOM 375 O ARG A 25 25.856 -1.193 -11.921 1.00 1.00 O ATOM 376 CB ARG A 25 28.559 0.157 -12.840 1.00 1.00 C ATOM 377 CG ARG A 25 29.501 0.746 -13.893 1.00 1.00 C ATOM 378 CD ARG A 25 30.424 1.775 -13.239 1.00 1.00 C ATOM 379 NE ARG A 25 31.356 2.316 -14.226 1.00 1.00 N ATOM 380 CZ ARG A 25 31.038 3.375 -14.971 1.00 1.00 C ATOM 381 NH1 ARG A 25 29.872 3.946 -14.830 1.00 1.00 N ATOM 382 NH2 ARG A 25 31.891 3.841 -15.843 1.00 1.00 N ATOM 0 H ARG A 25 26.602 0.822 -14.238 1.00 1.00 H new ATOM 0 HA ARG A 25 28.221 -1.548 -14.104 1.00 1.00 H new ATOM 0 HB2 ARG A 25 27.976 0.951 -12.373 1.00 1.00 H new ATOM 0 HB3 ARG A 25 29.135 -0.323 -12.049 1.00 1.00 H new ATOM 0 HG2 ARG A 25 30.091 -0.047 -14.351 1.00 1.00 H new ATOM 0 HG3 ARG A 25 28.924 1.215 -14.690 1.00 1.00 H new ATOM 0 HD2 ARG A 25 29.832 2.582 -12.806 1.00 1.00 H new ATOM 0 HD3 ARG A 25 30.977 1.311 -12.422 1.00 1.00 H new ATOM 0 HE ARG A 25 32.268 1.875 -14.347 1.00 1.00 H new ATOM 0 HH11 ARG A 25 29.205 3.582 -14.150 1.00 1.00 H new ATOM 0 HH12 ARG A 25 29.629 4.756 -15.400 1.00 1.00 H new ATOM 0 HH21 ARG A 25 32.801 3.395 -15.955 1.00 1.00 H new ATOM 0 HH22 ARG A 25 31.647 4.651 -16.413 1.00 1.00 H new ATOM 396 N ILE A 26 27.397 -2.824 -12.097 1.00 1.00 N ATOM 397 CA ILE A 26 26.763 -3.653 -11.082 1.00 1.00 C ATOM 398 C ILE A 26 27.040 -3.076 -9.705 1.00 1.00 C ATOM 399 O ILE A 26 28.190 -2.989 -9.275 1.00 1.00 O ATOM 400 CB ILE A 26 27.308 -5.083 -11.158 1.00 1.00 C ATOM 401 CG1 ILE A 26 27.201 -5.607 -12.599 1.00 1.00 C ATOM 402 CG2 ILE A 26 26.516 -5.992 -10.213 1.00 1.00 C ATOM 403 CD1 ILE A 26 25.754 -5.488 -13.110 1.00 1.00 C ATOM 0 H ILE A 26 28.243 -3.220 -12.507 1.00 1.00 H new ATOM 0 HA ILE A 26 25.688 -3.671 -11.259 1.00 1.00 H new ATOM 0 HB ILE A 26 28.356 -5.082 -10.857 1.00 1.00 H new ATOM 0 HG12 ILE A 26 27.870 -5.042 -13.248 1.00 1.00 H new ATOM 0 HG13 ILE A 26 27.522 -6.648 -12.639 1.00 1.00 H new ATOM 0 HG21 ILE A 26 26.908 -7.007 -10.271 1.00 1.00 H new ATOM 0 HG22 ILE A 26 26.610 -5.625 -9.191 1.00 1.00 H new ATOM 0 HG23 ILE A 26 25.465 -5.991 -10.503 1.00 1.00 H new ATOM 0 HD11 ILE A 26 25.697 -5.864 -14.132 1.00 1.00 H new ATOM 0 HD12 ILE A 26 25.093 -6.073 -12.471 1.00 1.00 H new ATOM 0 HD13 ILE A 26 25.446 -4.443 -13.090 1.00 1.00 H new ATOM 415 N PHE A 27 25.973 -2.673 -9.013 1.00 1.00 N ATOM 416 CA PHE A 27 26.097 -2.089 -7.674 1.00 1.00 C ATOM 417 C PHE A 27 25.506 -3.030 -6.630 1.00 1.00 C ATOM 418 O PHE A 27 24.500 -3.689 -6.875 1.00 1.00 O ATOM 419 CB PHE A 27 25.373 -0.719 -7.618 1.00 1.00 C ATOM 420 CG PHE A 27 26.346 0.411 -7.927 1.00 1.00 C ATOM 421 CD1 PHE A 27 27.160 0.342 -9.058 1.00 1.00 C ATOM 422 CD2 PHE A 27 26.431 1.523 -7.073 1.00 1.00 C ATOM 423 CE1 PHE A 27 28.063 1.374 -9.340 1.00 1.00 C ATOM 424 CE2 PHE A 27 27.333 2.556 -7.355 1.00 1.00 C ATOM 425 CZ PHE A 27 28.150 2.481 -8.488 1.00 1.00 C ATOM 0 H PHE A 27 25.015 -2.740 -9.356 1.00 1.00 H new ATOM 0 HA PHE A 27 27.155 -1.940 -7.457 1.00 1.00 H new ATOM 0 HB2 PHE A 27 24.551 -0.706 -8.334 1.00 1.00 H new ATOM 0 HB3 PHE A 27 24.937 -0.571 -6.630 1.00 1.00 H new ATOM 0 HD1 PHE A 27 27.093 -0.510 -9.718 1.00 1.00 H new ATOM 0 HD2 PHE A 27 25.800 1.581 -6.198 1.00 1.00 H new ATOM 0 HE1 PHE A 27 28.693 1.316 -10.215 1.00 1.00 H new ATOM 0 HE2 PHE A 27 27.398 3.411 -6.698 1.00 1.00 H new ATOM 0 HZ PHE A 27 28.847 3.277 -8.705 1.00 1.00 H new ATOM 435 N SER A 28 26.147 -3.088 -5.462 1.00 1.00 N ATOM 436 CA SER A 28 25.682 -3.951 -4.375 1.00 1.00 C ATOM 437 C SER A 28 24.900 -3.139 -3.350 1.00 1.00 C ATOM 438 O SER A 28 25.293 -2.027 -3.002 1.00 1.00 O ATOM 439 CB SER A 28 26.882 -4.613 -3.697 1.00 1.00 C ATOM 440 OG SER A 28 27.557 -5.436 -4.638 1.00 1.00 O ATOM 0 H SER A 28 26.986 -2.550 -5.245 1.00 1.00 H new ATOM 0 HA SER A 28 25.027 -4.717 -4.790 1.00 1.00 H new ATOM 0 HB2 SER A 28 27.560 -3.853 -3.309 1.00 1.00 H new ATOM 0 HB3 SER A 28 26.551 -5.209 -2.847 1.00 1.00 H new ATOM 0 HG SER A 28 28.328 -5.861 -4.207 1.00 1.00 H new ATOM 446 N LEU A 29 23.801 -3.704 -2.850 1.00 1.00 N ATOM 447 CA LEU A 29 22.995 -3.016 -1.844 1.00 1.00 C ATOM 448 C LEU A 29 23.634 -3.220 -0.480 1.00 1.00 C ATOM 449 O LEU A 29 23.532 -4.297 0.107 1.00 1.00 O ATOM 450 CB LEU A 29 21.561 -3.571 -1.837 1.00 1.00 C ATOM 451 CG LEU A 29 20.684 -2.810 -0.819 1.00 1.00 C ATOM 452 CD1 LEU A 29 20.454 -1.362 -1.279 1.00 1.00 C ATOM 453 CD2 LEU A 29 19.333 -3.523 -0.690 1.00 1.00 C ATOM 0 H LEU A 29 23.453 -4.624 -3.121 1.00 1.00 H new ATOM 0 HA LEU A 29 22.952 -1.953 -2.079 1.00 1.00 H new ATOM 0 HB2 LEU A 29 21.128 -3.484 -2.833 1.00 1.00 H new ATOM 0 HB3 LEU A 29 21.578 -4.632 -1.588 1.00 1.00 H new ATOM 0 HG LEU A 29 21.194 -2.793 0.144 1.00 1.00 H new ATOM 0 HD11 LEU A 29 19.834 -0.842 -0.549 1.00 1.00 H new ATOM 0 HD12 LEU A 29 21.413 -0.852 -1.369 1.00 1.00 H new ATOM 0 HD13 LEU A 29 19.951 -1.363 -2.246 1.00 1.00 H new ATOM 0 HD21 LEU A 29 18.708 -2.991 0.027 1.00 1.00 H new ATOM 0 HD22 LEU A 29 18.837 -3.541 -1.660 1.00 1.00 H new ATOM 0 HD23 LEU A 29 19.492 -4.545 -0.345 1.00 1.00 H new ATOM 465 N CYS A 30 24.324 -2.190 0.006 1.00 1.00 N ATOM 466 CA CYS A 30 25.012 -2.277 1.294 1.00 1.00 C ATOM 467 C CYS A 30 24.234 -1.536 2.384 1.00 1.00 C ATOM 468 O CYS A 30 24.006 -0.328 2.296 1.00 1.00 O ATOM 469 CB CYS A 30 26.443 -1.709 1.149 1.00 1.00 C ATOM 470 SG CYS A 30 27.661 -3.037 1.374 1.00 1.00 S ATOM 0 H CYS A 30 24.422 -1.292 -0.468 1.00 1.00 H new ATOM 0 HA CYS A 30 25.073 -3.323 1.595 1.00 1.00 H new ATOM 0 HB2 CYS A 30 26.565 -1.254 0.166 1.00 1.00 H new ATOM 0 HB3 CYS A 30 26.608 -0.923 1.886 1.00 1.00 H new ATOM 475 N CYS A 31 23.845 -2.280 3.422 1.00 1.00 N ATOM 476 CA CYS A 31 23.099 -1.713 4.549 1.00 1.00 C ATOM 477 C CYS A 31 23.917 -1.813 5.832 1.00 1.00 C ATOM 478 O CYS A 31 24.914 -2.533 5.888 1.00 1.00 O ATOM 479 CB CYS A 31 21.777 -2.463 4.729 1.00 1.00 C ATOM 480 SG CYS A 31 20.993 -2.701 3.115 1.00 1.00 S ATOM 0 H CYS A 31 24.035 -3.279 3.506 1.00 1.00 H new ATOM 0 HA CYS A 31 22.897 -0.663 4.337 1.00 1.00 H new ATOM 0 HB2 CYS A 31 21.956 -3.428 5.204 1.00 1.00 H new ATOM 0 HB3 CYS A 31 21.115 -1.901 5.388 1.00 1.00 H new ATOM 485 N ARG A 32 23.486 -1.083 6.863 1.00 1.00 N ATOM 486 CA ARG A 32 24.178 -1.086 8.154 1.00 1.00 C ATOM 487 C ARG A 32 23.226 -1.513 9.269 1.00 1.00 C ATOM 488 O ARG A 32 23.234 -0.874 10.307 1.00 1.00 O ATOM 489 CB ARG A 32 24.724 0.312 8.458 1.00 1.00 C ATOM 490 CG ARG A 32 25.880 0.631 7.508 1.00 1.00 C ATOM 491 CD ARG A 32 26.378 2.053 7.774 1.00 1.00 C ATOM 492 NE ARG A 32 25.358 3.023 7.390 1.00 1.00 N ATOM 493 CZ ARG A 32 25.535 4.322 7.598 1.00 1.00 C ATOM 494 NH1 ARG A 32 26.639 4.751 8.147 1.00 1.00 N ATOM 495 NH2 ARG A 32 24.606 5.172 7.253 1.00 1.00 N ATOM 496 OXT ARG A 32 22.506 -2.476 9.065 1.00 1.00 O ATOM 0 H ARG A 32 22.662 -0.483 6.829 1.00 1.00 H new ATOM 0 HA ARG A 32 25.004 -1.796 8.101 1.00 1.00 H new ATOM 0 HB2 ARG A 32 23.933 1.054 8.346 1.00 1.00 H new ATOM 0 HB3 ARG A 32 25.065 0.363 9.492 1.00 1.00 H new ATOM 0 HG2 ARG A 32 26.691 -0.083 7.652 1.00 1.00 H new ATOM 0 HG3 ARG A 32 25.551 0.536 6.473 1.00 1.00 H new ATOM 0 HD2 ARG A 32 26.622 2.169 8.830 1.00 1.00 H new ATOM 0 HD3 ARG A 32 27.294 2.236 7.213 1.00 1.00 H new ATOM 0 HE ARG A 32 24.495 2.698 6.955 1.00 1.00 H new ATOM 0 HH11 ARG A 32 27.366 4.088 8.416 1.00 1.00 H new ATOM 0 HH12 ARG A 32 26.775 5.749 8.307 1.00 1.00 H new ATOM 0 HH21 ARG A 32 23.743 4.838 6.823 1.00 1.00 H new ATOM 0 HH22 ARG A 32 24.743 6.170 7.413 1.00 1.00 H new TER 510 ARG A 32