USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 219 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 19 LYS NZ :NH3+ -143:sc= 1.28 (180deg=0) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= 1.05 USER MOD Set 2.1: A 8 LYS NZ :NH3+ -138:sc= -0.274! (180deg=-0.0957) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.894 USER MOD Single : A 1 ARG N :NH3+ -129:sc= 0.0255 (180deg=-0.751) USER MOD Single : A 2 SER OG : rot 180:sc= 0.387 USER MOD Single : A 6 GLN : amide:sc= -0.268 K(o=-0.27,f=-8.1!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -1.04! K(o=-1!,f=-0.3) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.024 -2.444 -2.772 1.00 0.00 N ATOM 2 CA ARG A 1 -2.917 -2.240 -1.788 1.00 0.00 C ATOM 3 C ARG A 1 -1.847 -3.272 -2.207 1.00 0.00 C ATOM 4 O ARG A 1 -2.174 -4.158 -2.974 1.00 0.00 O ATOM 5 CB ARG A 1 -3.441 -2.520 -0.322 1.00 0.00 C ATOM 6 CG ARG A 1 -4.622 -1.542 0.052 1.00 0.00 C ATOM 7 CD ARG A 1 -5.455 -2.054 1.278 1.00 0.00 C ATOM 8 NE ARG A 1 -4.709 -1.879 2.574 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.302 -1.322 3.598 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.088 -2.070 4.316 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.084 -0.064 3.846 1.00 0.00 N ATOM 0 H1 ARG A 1 -4.291 -1.529 -3.189 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.706 -3.088 -3.524 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.847 -2.857 -2.288 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.524 -1.223 -1.785 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.781 -3.553 -0.244 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.624 -2.399 0.390 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.216 -0.556 0.278 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.281 -1.426 -0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.400 -1.513 1.327 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.698 -3.107 1.138 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.742 -2.194 2.653 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.222 -3.051 4.071 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.570 -1.675 5.124 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.458 0.473 3.246 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.539 0.385 4.641 1.00 0.00 H new ATOM 27 N SER A 2 -0.642 -3.135 -1.712 1.00 0.00 N ATOM 28 CA SER A 2 0.475 -4.081 -2.054 1.00 0.00 C ATOM 29 C SER A 2 0.885 -3.880 -3.525 1.00 0.00 C ATOM 30 O SER A 2 0.408 -2.983 -4.195 1.00 0.00 O ATOM 31 CB SER A 2 0.037 -5.566 -1.844 1.00 0.00 C ATOM 32 OG SER A 2 1.276 -6.275 -1.856 1.00 0.00 O ATOM 0 H SER A 2 -0.376 -2.389 -1.069 1.00 0.00 H new ATOM 0 HA SER A 2 1.317 -3.869 -1.395 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.495 -5.700 -0.902 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.629 -5.906 -2.637 1.00 0.00 H new ATOM 0 HG SER A 2 1.107 -7.232 -1.728 1.00 0.00 H new ATOM 38 N VAL A 3 1.766 -4.736 -3.965 1.00 0.00 N ATOM 39 CA VAL A 3 2.300 -4.712 -5.365 1.00 0.00 C ATOM 40 C VAL A 3 2.526 -6.151 -5.888 1.00 0.00 C ATOM 41 O VAL A 3 2.425 -7.107 -5.142 1.00 0.00 O ATOM 42 CB VAL A 3 3.647 -3.899 -5.374 1.00 0.00 C ATOM 43 CG1 VAL A 3 3.367 -2.428 -5.176 1.00 0.00 C ATOM 44 CG2 VAL A 3 4.545 -4.351 -4.246 1.00 0.00 C ATOM 0 H VAL A 3 2.155 -5.483 -3.390 1.00 0.00 H new ATOM 0 HA VAL A 3 1.578 -4.232 -6.025 1.00 0.00 H new ATOM 0 HB VAL A 3 4.133 -4.071 -6.334 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.306 -1.875 -5.184 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.727 -2.068 -5.981 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.866 -2.279 -4.220 1.00 0.00 H new ATOM 0 HG21 VAL A 3 5.472 -3.778 -4.267 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.041 -4.190 -3.293 1.00 0.00 H new ATOM 0 HG23 VAL A 3 4.771 -5.411 -4.363 1.00 0.00 H new ATOM 54 N CYS A 4 2.831 -6.286 -7.154 1.00 0.00 N ATOM 55 CA CYS A 4 3.075 -7.613 -7.758 1.00 0.00 C ATOM 56 C CYS A 4 4.584 -7.766 -7.814 1.00 0.00 C ATOM 57 O CYS A 4 5.298 -6.805 -7.583 1.00 0.00 O ATOM 58 CB CYS A 4 2.457 -7.618 -9.152 1.00 0.00 C ATOM 59 SG CYS A 4 2.711 -6.247 -10.311 1.00 0.00 S ATOM 0 H CYS A 4 2.921 -5.505 -7.804 1.00 0.00 H new ATOM 0 HA CYS A 4 2.635 -8.436 -7.195 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.808 -8.522 -9.650 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.380 -7.725 -9.020 1.00 0.00 H new ATOM 64 N ARG A 5 5.034 -8.952 -8.126 1.00 0.00 N ATOM 65 CA ARG A 5 6.509 -9.141 -8.184 1.00 0.00 C ATOM 66 C ARG A 5 6.968 -9.080 -9.628 1.00 0.00 C ATOM 67 O ARG A 5 6.302 -9.492 -10.572 1.00 0.00 O ATOM 68 CB ARG A 5 6.893 -10.504 -7.524 1.00 0.00 C ATOM 69 CG ARG A 5 6.514 -10.373 -6.013 1.00 0.00 C ATOM 70 CD ARG A 5 7.199 -11.404 -5.075 1.00 0.00 C ATOM 71 NE ARG A 5 6.445 -12.702 -5.022 1.00 0.00 N ATOM 72 CZ ARG A 5 7.093 -13.835 -5.058 1.00 0.00 C ATOM 73 NH1 ARG A 5 7.994 -14.022 -4.140 1.00 0.00 N ATOM 74 NH2 ARG A 5 6.819 -14.703 -5.987 1.00 0.00 N ATOM 0 H ARG A 5 4.465 -9.772 -8.337 1.00 0.00 H new ATOM 0 HA ARG A 5 7.008 -8.346 -7.630 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.355 -11.329 -7.991 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.957 -10.709 -7.643 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.771 -9.369 -5.675 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.433 -10.476 -5.914 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.216 -11.589 -5.420 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.274 -10.987 -4.071 1.00 0.00 H new ATOM 0 HE ARG A 5 5.427 -12.698 -4.958 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.165 -13.301 -3.439 1.00 0.00 H new ATOM 0 HH12 ARG A 5 8.530 -14.889 -4.121 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.101 -14.497 -6.682 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.322 -15.590 -6.021 1.00 0.00 H new ATOM 88 N GLN A 6 8.154 -8.553 -9.690 1.00 0.00 N ATOM 89 CA GLN A 6 8.846 -8.349 -10.978 1.00 0.00 C ATOM 90 C GLN A 6 9.951 -9.362 -11.250 1.00 0.00 C ATOM 91 O GLN A 6 10.627 -9.835 -10.357 1.00 0.00 O ATOM 92 CB GLN A 6 9.410 -6.902 -10.974 1.00 0.00 C ATOM 93 CG GLN A 6 8.343 -5.878 -10.435 1.00 0.00 C ATOM 94 CD GLN A 6 8.444 -5.693 -8.903 1.00 0.00 C ATOM 95 OE1 GLN A 6 8.719 -6.600 -8.144 1.00 0.00 O ATOM 96 NE2 GLN A 6 8.223 -4.523 -8.387 1.00 0.00 N ATOM 0 H GLN A 6 8.684 -8.248 -8.874 1.00 0.00 H new ATOM 0 HA GLN A 6 8.128 -8.498 -11.785 1.00 0.00 H new ATOM 0 HB2 GLN A 6 10.305 -6.859 -10.353 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.709 -6.622 -11.984 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.483 -4.915 -10.927 1.00 0.00 H new ATOM 0 HG3 GLN A 6 7.343 -6.226 -10.694 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.989 -3.735 -8.991 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.283 -4.391 -7.377 1.00 0.00 H new ATOM 105 N ILE A 7 10.092 -9.639 -12.517 1.00 0.00 N ATOM 106 CA ILE A 7 11.101 -10.611 -12.997 1.00 0.00 C ATOM 107 C ILE A 7 12.014 -9.938 -14.013 1.00 0.00 C ATOM 108 O ILE A 7 11.626 -8.973 -14.649 1.00 0.00 O ATOM 109 CB ILE A 7 10.315 -11.811 -13.615 1.00 0.00 C ATOM 110 CG1 ILE A 7 9.355 -12.452 -12.579 1.00 0.00 C ATOM 111 CG2 ILE A 7 11.229 -12.863 -14.198 1.00 0.00 C ATOM 112 CD1 ILE A 7 10.088 -12.940 -11.355 1.00 0.00 C ATOM 0 H ILE A 7 9.531 -9.217 -13.257 1.00 0.00 H new ATOM 0 HA ILE A 7 11.740 -10.971 -12.190 1.00 0.00 H new ATOM 0 HB ILE A 7 9.724 -11.399 -14.433 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.601 -11.722 -12.283 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.827 -13.286 -13.042 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.631 -13.674 -14.614 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.838 -12.420 -14.986 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.878 -13.255 -13.415 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.377 -13.381 -10.657 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.823 -13.690 -11.646 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.594 -12.102 -10.876 1.00 0.00 H new ATOM 124 N LYS A 8 13.172 -10.533 -14.112 1.00 0.00 N ATOM 125 CA LYS A 8 14.253 -10.081 -15.031 1.00 0.00 C ATOM 126 C LYS A 8 13.843 -10.742 -16.341 1.00 0.00 C ATOM 127 O LYS A 8 14.353 -11.769 -16.743 1.00 0.00 O ATOM 128 CB LYS A 8 15.617 -10.620 -14.515 1.00 0.00 C ATOM 129 CG LYS A 8 16.814 -10.068 -15.359 1.00 0.00 C ATOM 130 CD LYS A 8 16.997 -8.520 -15.273 1.00 0.00 C ATOM 131 CE LYS A 8 18.030 -8.123 -14.194 1.00 0.00 C ATOM 132 NZ LYS A 8 17.631 -8.672 -12.870 1.00 0.00 N ATOM 0 H LYS A 8 13.422 -11.356 -13.564 1.00 0.00 H new ATOM 0 HA LYS A 8 14.370 -9.001 -15.120 1.00 0.00 H new ATOM 0 HB2 LYS A 8 15.748 -10.338 -13.470 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.616 -11.709 -14.554 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.733 -10.550 -15.025 1.00 0.00 H new ATOM 0 HG3 LYS A 8 16.668 -10.348 -16.402 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.318 -8.138 -16.242 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.038 -8.053 -15.048 1.00 0.00 H new ATOM 0 HE2 LYS A 8 19.016 -8.499 -14.469 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.107 -7.037 -14.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.789 -7.954 -12.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 16.624 -8.930 -12.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 18.201 -9.516 -12.658 1.00 0.00 H new ATOM 146 N ILE A 9 12.904 -10.093 -16.947 1.00 0.00 N ATOM 147 CA ILE A 9 12.354 -10.564 -18.229 1.00 0.00 C ATOM 148 C ILE A 9 13.280 -10.082 -19.331 1.00 0.00 C ATOM 149 O ILE A 9 13.797 -8.986 -19.228 1.00 0.00 O ATOM 150 CB ILE A 9 10.965 -9.962 -18.341 1.00 0.00 C ATOM 151 CG1 ILE A 9 10.288 -10.328 -19.639 1.00 0.00 C ATOM 152 CG2 ILE A 9 11.009 -8.457 -18.218 1.00 0.00 C ATOM 153 CD1 ILE A 9 9.920 -11.789 -19.586 1.00 0.00 C ATOM 0 H ILE A 9 12.485 -9.232 -16.596 1.00 0.00 H new ATOM 0 HA ILE A 9 12.282 -11.649 -18.303 1.00 0.00 H new ATOM 0 HB ILE A 9 10.386 -10.379 -17.517 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.397 -9.717 -19.788 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.952 -10.134 -20.481 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.999 -8.055 -18.302 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.429 -8.183 -17.250 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.631 -8.045 -19.013 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.429 -12.074 -20.516 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.822 -12.387 -19.454 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.243 -11.964 -18.750 1.00 0.00 H new ATOM 165 N CYS A 10 13.456 -10.892 -20.334 1.00 0.00 N ATOM 166 CA CYS A 10 14.322 -10.531 -21.444 1.00 0.00 C ATOM 167 C CYS A 10 13.536 -10.598 -22.744 1.00 0.00 C ATOM 168 O CYS A 10 12.584 -11.345 -22.860 1.00 0.00 O ATOM 169 CB CYS A 10 15.437 -11.511 -21.379 1.00 0.00 C ATOM 170 SG CYS A 10 16.584 -11.379 -19.984 1.00 0.00 S ATOM 0 H CYS A 10 13.017 -11.809 -20.416 1.00 0.00 H new ATOM 0 HA CYS A 10 14.709 -9.513 -21.393 1.00 0.00 H new ATOM 0 HB2 CYS A 10 15.005 -12.512 -21.366 1.00 0.00 H new ATOM 0 HB3 CYS A 10 16.015 -11.425 -22.299 1.00 0.00 H new ATOM 175 N ARG A 11 13.966 -9.809 -23.686 1.00 0.00 N ATOM 176 CA ARG A 11 13.318 -9.757 -25.019 1.00 0.00 C ATOM 177 C ARG A 11 14.480 -10.086 -25.973 1.00 0.00 C ATOM 178 O ARG A 11 15.589 -9.604 -25.812 1.00 0.00 O ATOM 179 CB ARG A 11 12.750 -8.334 -25.250 1.00 0.00 C ATOM 180 CG ARG A 11 11.843 -8.312 -26.520 1.00 0.00 C ATOM 181 CD ARG A 11 11.162 -6.931 -26.621 1.00 0.00 C ATOM 182 NE ARG A 11 10.240 -6.924 -27.809 1.00 0.00 N ATOM 183 CZ ARG A 11 8.960 -6.748 -27.648 1.00 0.00 C ATOM 184 NH1 ARG A 11 8.560 -5.580 -27.245 1.00 0.00 N ATOM 185 NH2 ARG A 11 8.160 -7.742 -27.897 1.00 0.00 N ATOM 0 H ARG A 11 14.763 -9.181 -23.581 1.00 0.00 H new ATOM 0 HA ARG A 11 12.478 -10.439 -25.151 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.175 -8.019 -24.379 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.568 -7.623 -25.367 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.438 -8.505 -27.412 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.092 -9.100 -26.461 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.603 -6.720 -25.710 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.913 -6.148 -26.723 1.00 0.00 H new ATOM 0 HE ARG A 11 10.620 -7.058 -28.746 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.240 -4.841 -27.067 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.565 -5.401 -27.107 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.539 -8.635 -28.211 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.153 -7.629 -27.778 1.00 0.00 H new ATOM 199 N ARG A 12 14.158 -10.905 -26.944 1.00 0.00 N ATOM 200 CA ARG A 12 15.111 -11.391 -28.007 1.00 0.00 C ATOM 201 C ARG A 12 16.569 -11.463 -27.488 1.00 0.00 C ATOM 202 O ARG A 12 17.487 -11.052 -28.170 1.00 0.00 O ATOM 203 CB ARG A 12 15.008 -10.409 -29.209 1.00 0.00 C ATOM 204 CG ARG A 12 15.356 -11.101 -30.548 1.00 0.00 C ATOM 205 CD ARG A 12 14.136 -11.934 -30.997 1.00 0.00 C ATOM 206 NE ARG A 12 14.371 -12.437 -32.388 1.00 0.00 N ATOM 207 CZ ARG A 12 14.146 -13.684 -32.666 1.00 0.00 C ATOM 208 NH1 ARG A 12 12.900 -14.019 -32.812 1.00 0.00 N ATOM 209 NH2 ARG A 12 15.161 -14.486 -32.770 1.00 0.00 N ATOM 0 H ARG A 12 13.216 -11.281 -27.052 1.00 0.00 H new ATOM 0 HA ARG A 12 14.840 -12.404 -28.305 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.998 -10.003 -29.261 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.682 -9.567 -29.049 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.607 -10.358 -31.305 1.00 0.00 H new ATOM 0 HG3 ARG A 12 16.230 -11.742 -30.428 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.981 -12.771 -30.316 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.233 -11.325 -30.965 1.00 0.00 H new ATOM 0 HE ARG A 12 14.706 -11.802 -33.113 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.167 -13.317 -32.707 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.654 -14.984 -33.032 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.108 -14.131 -32.634 1.00 0.00 H new ATOM 0 HH22 ARG A 12 15.012 -15.471 -32.988 1.00 0.00 H new ATOM 223 N ARG A 13 16.690 -12.008 -26.297 1.00 0.00 N ATOM 224 CA ARG A 13 17.994 -12.189 -25.561 1.00 0.00 C ATOM 225 C ARG A 13 19.023 -11.107 -25.982 1.00 0.00 C ATOM 226 O ARG A 13 20.197 -11.348 -26.189 1.00 0.00 O ATOM 227 CB ARG A 13 18.489 -13.647 -25.868 1.00 0.00 C ATOM 228 CG ARG A 13 19.745 -14.074 -25.033 1.00 0.00 C ATOM 229 CD ARG A 13 19.506 -14.080 -23.494 1.00 0.00 C ATOM 230 NE ARG A 13 18.446 -15.084 -23.139 1.00 0.00 N ATOM 231 CZ ARG A 13 18.743 -16.104 -22.383 1.00 0.00 C ATOM 232 NH1 ARG A 13 19.211 -17.158 -22.975 1.00 0.00 N ATOM 233 NH2 ARG A 13 18.563 -16.016 -21.097 1.00 0.00 N ATOM 0 H ARG A 13 15.887 -12.356 -25.773 1.00 0.00 H new ATOM 0 HA ARG A 13 17.866 -12.064 -24.486 1.00 0.00 H new ATOM 0 HB2 ARG A 13 17.677 -14.346 -25.670 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.725 -13.725 -26.929 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.056 -15.070 -25.347 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.568 -13.397 -25.261 1.00 0.00 H new ATOM 0 HD2 ARG A 13 20.434 -14.321 -22.975 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.203 -13.087 -23.161 1.00 0.00 H new ATOM 0 HE ARG A 13 17.495 -14.968 -23.489 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.332 -17.163 -23.988 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.459 -17.983 -22.428 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.193 -15.156 -20.691 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.791 -16.807 -20.495 1.00 0.00 H new ATOM 247 N GLY A 14 18.484 -9.918 -26.078 1.00 0.00 N ATOM 248 CA GLY A 14 19.275 -8.710 -26.468 1.00 0.00 C ATOM 249 C GLY A 14 19.216 -7.735 -25.303 1.00 0.00 C ATOM 250 O GLY A 14 20.226 -7.218 -24.871 1.00 0.00 O ATOM 0 H GLY A 14 17.498 -9.729 -25.897 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.307 -8.982 -26.690 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.864 -8.256 -27.370 1.00 0.00 H new ATOM 254 N GLY A 15 18.018 -7.509 -24.832 1.00 0.00 N ATOM 255 CA GLY A 15 17.800 -6.584 -23.689 1.00 0.00 C ATOM 256 C GLY A 15 16.847 -7.243 -22.738 1.00 0.00 C ATOM 257 O GLY A 15 16.023 -8.051 -23.121 1.00 0.00 O ATOM 0 H GLY A 15 17.168 -7.936 -25.200 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.744 -6.364 -23.191 1.00 0.00 H new ATOM 0 HA3 GLY A 15 17.395 -5.634 -24.039 1.00 0.00 H new ATOM 261 N CYS A 16 17.004 -6.848 -21.515 1.00 0.00 N ATOM 262 CA CYS A 16 16.170 -7.371 -20.404 1.00 0.00 C ATOM 263 C CYS A 16 15.731 -6.200 -19.527 1.00 0.00 C ATOM 264 O CYS A 16 16.307 -5.133 -19.591 1.00 0.00 O ATOM 265 CB CYS A 16 17.011 -8.378 -19.602 1.00 0.00 C ATOM 266 SG CYS A 16 17.755 -9.799 -20.446 1.00 0.00 S ATOM 0 H CYS A 16 17.700 -6.160 -21.227 1.00 0.00 H new ATOM 0 HA CYS A 16 15.279 -7.874 -20.781 1.00 0.00 H new ATOM 0 HB2 CYS A 16 17.819 -7.822 -19.126 1.00 0.00 H new ATOM 0 HB3 CYS A 16 16.379 -8.767 -18.804 1.00 0.00 H new ATOM 271 N TYR A 17 14.724 -6.439 -18.743 1.00 0.00 N ATOM 272 CA TYR A 17 14.178 -5.406 -17.827 1.00 0.00 C ATOM 273 C TYR A 17 13.366 -6.068 -16.728 1.00 0.00 C ATOM 274 O TYR A 17 13.373 -7.273 -16.560 1.00 0.00 O ATOM 275 CB TYR A 17 13.313 -4.408 -18.660 1.00 0.00 C ATOM 276 CG TYR A 17 12.413 -5.126 -19.677 1.00 0.00 C ATOM 277 CD1 TYR A 17 12.897 -5.379 -20.943 1.00 0.00 C ATOM 278 CD2 TYR A 17 11.131 -5.527 -19.360 1.00 0.00 C ATOM 279 CE1 TYR A 17 12.117 -6.018 -21.880 1.00 0.00 C ATOM 280 CE2 TYR A 17 10.350 -6.168 -20.302 1.00 0.00 C ATOM 281 CZ TYR A 17 10.839 -6.416 -21.566 1.00 0.00 C ATOM 282 OH TYR A 17 10.049 -7.038 -22.510 1.00 0.00 O ATOM 0 H TYR A 17 14.241 -7.336 -18.698 1.00 0.00 H new ATOM 0 HA TYR A 17 14.987 -4.854 -17.349 1.00 0.00 H new ATOM 0 HB2 TYR A 17 12.695 -3.816 -17.985 1.00 0.00 H new ATOM 0 HB3 TYR A 17 13.968 -3.713 -19.185 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.900 -5.072 -21.202 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.737 -5.339 -18.372 1.00 0.00 H new ATOM 0 HE1 TYR A 17 12.511 -6.208 -22.867 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.348 -6.477 -20.046 1.00 0.00 H new ATOM 0 HH TYR A 17 9.177 -7.252 -22.117 1.00 0.00 H new ATOM 292 N TYR A 18 12.678 -5.231 -16.010 1.00 0.00 N ATOM 293 CA TYR A 18 11.829 -5.709 -14.887 1.00 0.00 C ATOM 294 C TYR A 18 10.354 -5.546 -15.238 1.00 0.00 C ATOM 295 O TYR A 18 9.855 -4.440 -15.330 1.00 0.00 O ATOM 296 CB TYR A 18 12.137 -4.901 -13.600 1.00 0.00 C ATOM 297 CG TYR A 18 13.454 -5.368 -12.951 1.00 0.00 C ATOM 298 CD1 TYR A 18 14.683 -5.060 -13.504 1.00 0.00 C ATOM 299 CD2 TYR A 18 13.420 -6.110 -11.783 1.00 0.00 C ATOM 300 CE1 TYR A 18 15.848 -5.487 -12.899 1.00 0.00 C ATOM 301 CE2 TYR A 18 14.587 -6.535 -11.180 1.00 0.00 C ATOM 302 CZ TYR A 18 15.809 -6.226 -11.733 1.00 0.00 C ATOM 303 OH TYR A 18 16.985 -6.646 -11.136 1.00 0.00 O ATOM 0 H TYR A 18 12.667 -4.221 -16.155 1.00 0.00 H new ATOM 0 HA TYR A 18 12.048 -6.763 -14.714 1.00 0.00 H new ATOM 0 HB2 TYR A 18 12.203 -3.840 -13.841 1.00 0.00 H new ATOM 0 HB3 TYR A 18 11.318 -5.016 -12.890 1.00 0.00 H new ATOM 0 HD1 TYR A 18 14.732 -4.482 -14.415 1.00 0.00 H new ATOM 0 HD2 TYR A 18 12.468 -6.360 -11.338 1.00 0.00 H new ATOM 0 HE1 TYR A 18 16.801 -5.240 -13.343 1.00 0.00 H new ATOM 0 HE2 TYR A 18 14.541 -7.113 -10.269 1.00 0.00 H new ATOM 0 HH TYR A 18 16.777 -7.153 -10.324 1.00 0.00 H new ATOM 313 N LYS A 19 9.713 -6.667 -15.427 1.00 0.00 N ATOM 314 CA LYS A 19 8.257 -6.664 -15.769 1.00 0.00 C ATOM 315 C LYS A 19 7.621 -7.230 -14.525 1.00 0.00 C ATOM 316 O LYS A 19 8.296 -7.880 -13.752 1.00 0.00 O ATOM 317 CB LYS A 19 7.842 -7.649 -16.920 1.00 0.00 C ATOM 318 CG LYS A 19 8.279 -9.119 -16.538 1.00 0.00 C ATOM 319 CD LYS A 19 7.621 -10.271 -17.385 1.00 0.00 C ATOM 320 CE LYS A 19 6.199 -10.576 -16.835 1.00 0.00 C ATOM 321 NZ LYS A 19 5.734 -11.987 -17.118 1.00 0.00 N ATOM 0 H LYS A 19 10.136 -7.593 -15.359 1.00 0.00 H new ATOM 0 HA LYS A 19 7.970 -5.662 -16.089 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.764 -7.608 -17.078 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.313 -7.350 -17.857 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.362 -9.193 -16.638 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.043 -9.286 -15.487 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.561 -9.977 -18.433 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.239 -11.168 -17.340 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.191 -10.408 -15.758 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.490 -9.873 -17.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.715 -11.981 -17.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.253 -12.366 -17.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.913 -12.585 -16.286 1.00 0.00 H new ATOM 335 N CYS A 20 6.348 -6.989 -14.395 1.00 0.00 N ATOM 336 CA CYS A 20 5.560 -7.490 -13.235 1.00 0.00 C ATOM 337 C CYS A 20 5.079 -8.756 -13.934 1.00 0.00 C ATOM 338 O CYS A 20 4.566 -8.732 -15.046 1.00 0.00 O ATOM 339 CB CYS A 20 4.422 -6.522 -12.920 1.00 0.00 C ATOM 340 SG CYS A 20 2.914 -7.124 -12.125 1.00 0.00 S ATOM 0 H CYS A 20 5.804 -6.448 -15.067 1.00 0.00 H new ATOM 0 HA CYS A 20 6.056 -7.620 -12.273 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.832 -5.737 -12.285 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.128 -6.052 -13.858 1.00 0.00 H new ATOM 345 N THR A 21 5.260 -9.828 -13.236 1.00 0.00 N ATOM 346 CA THR A 21 4.873 -11.157 -13.776 1.00 0.00 C ATOM 347 C THR A 21 3.660 -11.786 -13.156 1.00 0.00 C ATOM 348 O THR A 21 2.822 -12.361 -13.816 1.00 0.00 O ATOM 349 CB THR A 21 6.095 -12.038 -13.581 1.00 0.00 C ATOM 350 OG1 THR A 21 6.071 -13.030 -14.606 1.00 0.00 O ATOM 351 CG2 THR A 21 6.078 -12.746 -12.246 1.00 0.00 C ATOM 0 H THR A 21 5.665 -9.846 -12.300 1.00 0.00 H new ATOM 0 HA THR A 21 4.578 -11.036 -14.818 1.00 0.00 H new ATOM 0 HB THR A 21 6.987 -11.413 -13.620 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.850 -13.617 -14.511 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.971 -13.364 -12.151 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.060 -12.009 -11.443 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.191 -13.376 -12.180 1.00 0.00 H new ATOM 359 N ASN A 22 3.632 -11.621 -11.874 1.00 0.00 N ATOM 360 CA ASN A 22 2.509 -12.217 -11.105 1.00 0.00 C ATOM 361 C ASN A 22 1.552 -11.167 -10.647 1.00 0.00 C ATOM 362 O ASN A 22 1.402 -10.885 -9.474 1.00 0.00 O ATOM 363 CB ASN A 22 3.102 -12.996 -9.909 1.00 0.00 C ATOM 364 CG ASN A 22 2.042 -13.944 -9.345 1.00 0.00 C ATOM 365 OD1 ASN A 22 2.306 -15.108 -9.140 1.00 0.00 O ATOM 366 ND2 ASN A 22 0.841 -13.528 -9.068 1.00 0.00 N ATOM 0 H ASN A 22 4.324 -11.109 -11.327 1.00 0.00 H new ATOM 0 HA ASN A 22 1.945 -12.897 -11.743 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.979 -13.561 -10.227 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.433 -12.302 -9.137 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.151 -14.177 -8.689 1.00 0.00 H new ATOM 0 HD22 ASN A 22 0.589 -12.553 -9.230 1.00 0.00 H new ATOM 373 N ARG A 23 0.938 -10.630 -11.649 1.00 0.00 N ATOM 374 CA ARG A 23 -0.066 -9.568 -11.404 1.00 0.00 C ATOM 375 C ARG A 23 -1.446 -10.267 -11.434 1.00 0.00 C ATOM 376 O ARG A 23 -1.541 -11.338 -11.999 1.00 0.00 O ATOM 377 CB ARG A 23 -0.030 -8.514 -12.517 1.00 0.00 C ATOM 378 CG ARG A 23 -0.053 -9.230 -13.885 1.00 0.00 C ATOM 379 CD ARG A 23 -0.298 -8.221 -14.989 1.00 0.00 C ATOM 380 NE ARG A 23 0.954 -7.439 -15.252 1.00 0.00 N ATOM 381 CZ ARG A 23 1.374 -7.362 -16.478 1.00 0.00 C ATOM 382 NH1 ARG A 23 0.557 -6.848 -17.355 1.00 0.00 N ATOM 383 NH2 ARG A 23 2.566 -7.794 -16.776 1.00 0.00 N ATOM 0 H ARG A 23 1.085 -10.877 -12.628 1.00 0.00 H new ATOM 0 HA ARG A 23 0.133 -9.067 -10.456 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.884 -7.843 -12.428 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.867 -7.901 -12.427 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.894 -9.744 -14.053 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.834 -9.990 -13.895 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.615 -8.733 -15.898 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.106 -7.546 -14.705 1.00 0.00 H new ATOM 0 HE ARG A 23 1.459 -6.982 -14.493 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.367 -6.528 -17.065 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.842 -6.766 -18.331 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.162 -8.189 -16.049 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.904 -7.737 -17.737 1.00 0.00 H new ATOM 397 N PRO A 24 -2.472 -9.684 -10.861 1.00 0.00 N ATOM 398 CA PRO A 24 -3.871 -10.199 -10.999 1.00 0.00 C ATOM 399 C PRO A 24 -4.494 -9.860 -12.370 1.00 0.00 C ATOM 400 O PRO A 24 -5.584 -9.324 -12.463 1.00 0.00 O ATOM 401 CB PRO A 24 -4.583 -9.551 -9.843 1.00 0.00 C ATOM 402 CG PRO A 24 -3.916 -8.145 -9.821 1.00 0.00 C ATOM 403 CD PRO A 24 -2.415 -8.471 -9.996 1.00 0.00 C ATOM 0 HA PRO A 24 -3.934 -11.287 -10.969 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.659 -9.492 -10.004 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.429 -10.093 -8.910 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -4.288 -7.509 -10.625 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -4.109 -7.621 -8.885 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -1.871 -7.654 -10.470 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -1.925 -8.670 -9.043 1.00 0.00 H new ATOM 411 N TYR A 25 -3.761 -10.191 -13.388 1.00 0.00 N ATOM 412 CA TYR A 25 -4.203 -9.939 -14.787 1.00 0.00 C ATOM 413 C TYR A 25 -3.405 -10.914 -15.663 1.00 0.00 C ATOM 414 O TYR A 25 -4.036 -11.695 -16.347 1.00 0.00 O ATOM 415 CB TYR A 25 -3.890 -8.472 -15.143 1.00 0.00 C ATOM 416 CG TYR A 25 -4.545 -8.051 -16.466 1.00 0.00 C ATOM 417 CD1 TYR A 25 -4.274 -8.714 -17.647 1.00 0.00 C ATOM 418 CD2 TYR A 25 -5.423 -6.986 -16.486 1.00 0.00 C ATOM 419 CE1 TYR A 25 -4.868 -8.321 -18.823 1.00 0.00 C ATOM 420 CE2 TYR A 25 -6.017 -6.593 -17.666 1.00 0.00 C ATOM 421 CZ TYR A 25 -5.742 -7.259 -18.836 1.00 0.00 C ATOM 422 OH TYR A 25 -6.340 -6.860 -20.008 1.00 0.00 O ATOM 423 OXT TYR A 25 -2.191 -10.816 -15.598 1.00 0.00 O ATOM 0 H TYR A 25 -2.848 -10.638 -13.310 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.272 -10.093 -14.932 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.240 -7.821 -14.342 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.811 -8.338 -15.214 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.589 -9.549 -17.647 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -5.646 -6.457 -15.571 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.648 -8.848 -19.740 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -6.702 -5.758 -17.671 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.928 -6.096 -19.832 1.00 0.00 H new TER 433 TYR A 25