USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 194 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 3 SER OG : rot 180:sc= -0.565 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 6 GLN : amide:sc= -0.435 K(o=-0.43,f=-3.6!) USER MOD Single : A 9 HIS : no HD1:sc= -1.09! C(o=-1.1!,f=-1!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.506 X(o=-0.51,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -15.130 11.856 2.493 1.00 0.00 N ATOM 14 CA VAL A 2 -13.980 12.067 1.573 1.00 0.00 C ATOM 15 C VAL A 2 -13.209 13.323 1.986 1.00 0.00 C ATOM 16 O VAL A 2 -13.775 14.271 2.495 1.00 0.00 O ATOM 17 CB VAL A 2 -14.497 12.235 0.142 1.00 0.00 C ATOM 18 CG1 VAL A 2 -15.513 13.378 0.098 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.327 12.560 -0.790 1.00 0.00 C ATOM 0 HA VAL A 2 -13.316 11.204 1.624 1.00 0.00 H new ATOM 0 HB VAL A 2 -14.974 11.310 -0.182 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.882 13.498 -0.921 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -16.347 13.149 0.761 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -15.035 14.302 0.422 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.696 12.679 -1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.850 13.485 -0.466 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.601 11.747 -0.760 1.00 0.00 H new ATOM 29 N SER A 3 -11.923 13.339 1.767 1.00 0.00 N ATOM 30 CA SER A 3 -11.114 14.532 2.142 1.00 0.00 C ATOM 31 C SER A 3 -10.133 14.853 1.012 1.00 0.00 C ATOM 32 O SER A 3 -10.035 14.131 0.040 1.00 0.00 O ATOM 33 CB SER A 3 -10.340 14.239 3.431 1.00 0.00 C ATOM 34 OG SER A 3 -8.989 14.660 3.281 1.00 0.00 O ATOM 0 H SER A 3 -11.397 12.575 1.343 1.00 0.00 H new ATOM 0 HA SER A 3 -11.772 15.386 2.304 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.802 14.758 4.271 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.377 13.173 3.655 1.00 0.00 H new ATOM 0 HG SER A 3 -8.495 14.474 4.107 1.00 0.00 H new ATOM 40 N GLU A 4 -9.408 15.931 1.129 1.00 0.00 N ATOM 41 CA GLU A 4 -8.437 16.296 0.061 1.00 0.00 C ATOM 42 C GLU A 4 -7.225 15.364 0.132 1.00 0.00 C ATOM 43 O GLU A 4 -6.910 14.666 -0.811 1.00 0.00 O ATOM 44 CB GLU A 4 -7.979 17.740 0.263 1.00 0.00 C ATOM 45 CG GLU A 4 -7.328 18.258 -1.020 1.00 0.00 C ATOM 46 CD GLU A 4 -8.341 19.092 -1.808 1.00 0.00 C ATOM 47 OE1 GLU A 4 -9.513 19.035 -1.474 1.00 0.00 O ATOM 48 OE2 GLU A 4 -7.926 19.774 -2.732 1.00 0.00 O ATOM 0 H GLU A 4 -9.446 16.575 1.919 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.915 16.197 -0.914 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.829 18.368 0.530 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.271 17.795 1.090 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.454 18.862 -0.778 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.980 17.422 -1.626 1.00 0.00 H new ATOM 55 N HIS A 5 -6.539 15.352 1.242 1.00 0.00 N ATOM 56 CA HIS A 5 -5.348 14.473 1.370 1.00 0.00 C ATOM 57 C HIS A 5 -5.693 13.063 0.907 1.00 0.00 C ATOM 58 O HIS A 5 -4.832 12.321 0.478 1.00 0.00 O ATOM 59 CB HIS A 5 -4.879 14.442 2.816 1.00 0.00 C ATOM 60 CG HIS A 5 -3.407 14.729 2.872 1.00 0.00 C ATOM 61 ND1 HIS A 5 -2.449 13.756 2.639 1.00 0.00 N ATOM 62 CD2 HIS A 5 -2.715 15.881 3.137 1.00 0.00 C ATOM 63 CE1 HIS A 5 -1.242 14.337 2.767 1.00 0.00 C ATOM 64 NE2 HIS A 5 -1.348 15.634 3.071 1.00 0.00 N ATOM 0 H HIS A 5 -6.754 15.914 2.065 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.547 14.867 0.745 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.427 15.180 3.403 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -5.087 13.467 3.256 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -3.163 16.837 3.363 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -0.303 13.819 2.640 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -0.590 16.299 3.222 1.00 0.00 H new ATOM 72 N GLN A 6 -6.939 12.681 0.970 1.00 0.00 N ATOM 73 CA GLN A 6 -7.300 11.322 0.505 1.00 0.00 C ATOM 74 C GLN A 6 -6.662 11.120 -0.868 1.00 0.00 C ATOM 75 O GLN A 6 -6.100 12.038 -1.428 1.00 0.00 O ATOM 76 CB GLN A 6 -8.812 11.192 0.405 1.00 0.00 C ATOM 77 CG GLN A 6 -9.317 10.248 1.497 1.00 0.00 C ATOM 78 CD GLN A 6 -9.873 8.975 0.857 1.00 0.00 C ATOM 79 OE1 GLN A 6 -10.077 8.921 -0.339 1.00 0.00 O ATOM 80 NE2 GLN A 6 -10.129 7.941 1.611 1.00 0.00 N ATOM 0 H GLN A 6 -7.712 13.247 1.320 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.942 10.568 1.206 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.279 12.171 0.511 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.091 10.811 -0.577 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -8.505 9.999 2.181 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.091 10.739 2.087 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.957 7.987 2.615 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.501 7.087 1.196 1.00 0.00 H new ATOM 89 N LEU A 7 -6.709 9.941 -1.414 1.00 0.00 N ATOM 90 CA LEU A 7 -6.052 9.745 -2.733 1.00 0.00 C ATOM 91 C LEU A 7 -4.549 9.804 -2.480 1.00 0.00 C ATOM 92 O LEU A 7 -3.855 8.811 -2.573 1.00 0.00 O ATOM 93 CB LEU A 7 -6.465 10.861 -3.696 1.00 0.00 C ATOM 94 CG LEU A 7 -7.039 10.247 -4.974 1.00 0.00 C ATOM 95 CD1 LEU A 7 -8.335 10.969 -5.349 1.00 0.00 C ATOM 96 CD2 LEU A 7 -6.026 10.397 -6.110 1.00 0.00 C ATOM 0 H LEU A 7 -7.163 9.119 -1.015 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.341 8.794 -3.181 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.207 11.506 -3.225 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.605 11.486 -3.935 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.246 9.190 -4.808 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.745 10.532 -6.260 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.057 10.864 -4.539 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.128 12.026 -5.515 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.434 9.960 -7.021 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.819 11.454 -6.276 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.102 9.884 -5.844 1.00 0.00 H new ATOM 108 N LEU A 8 -4.047 10.952 -2.101 1.00 0.00 N ATOM 109 CA LEU A 8 -2.631 11.059 -1.779 1.00 0.00 C ATOM 110 C LEU A 8 -2.422 10.280 -0.486 1.00 0.00 C ATOM 111 O LEU A 8 -1.408 9.646 -0.267 1.00 0.00 O ATOM 112 CB LEU A 8 -2.307 12.528 -1.575 1.00 0.00 C ATOM 113 CG LEU A 8 -1.043 12.663 -0.738 1.00 0.00 C ATOM 114 CD1 LEU A 8 0.020 11.728 -1.301 1.00 0.00 C ATOM 115 CD2 LEU A 8 -0.545 14.105 -0.790 1.00 0.00 C ATOM 0 H LEU A 8 -4.580 11.817 -2.006 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.989 10.663 -2.566 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.170 13.017 -2.539 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.139 13.028 -1.079 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.253 12.400 0.299 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.931 11.815 -0.710 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.341 10.700 -1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.231 11.998 -2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.360 14.199 -0.190 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.326 14.377 -1.822 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.313 14.770 -0.395 1.00 0.00 H new ATOM 127 N HIS A 9 -3.409 10.333 0.367 1.00 0.00 N ATOM 128 CA HIS A 9 -3.355 9.623 1.655 1.00 0.00 C ATOM 129 C HIS A 9 -3.699 8.145 1.448 1.00 0.00 C ATOM 130 O HIS A 9 -3.786 7.390 2.395 1.00 0.00 O ATOM 131 CB HIS A 9 -4.371 10.267 2.596 1.00 0.00 C ATOM 132 CG HIS A 9 -4.565 9.398 3.786 1.00 0.00 C ATOM 133 ND1 HIS A 9 -5.790 8.876 4.165 1.00 0.00 N ATOM 134 CD2 HIS A 9 -3.668 8.958 4.690 1.00 0.00 C ATOM 135 CE1 HIS A 9 -5.583 8.144 5.276 1.00 0.00 C ATOM 136 NE2 HIS A 9 -4.297 8.161 5.641 1.00 0.00 N ATOM 0 H HIS A 9 -4.270 10.857 0.210 1.00 0.00 H new ATOM 0 HA HIS A 9 -2.354 9.689 2.081 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.023 11.252 2.905 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.320 10.412 2.080 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.613 9.190 4.678 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.358 7.610 5.806 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.871 7.693 6.441 1.00 0.00 H new ATOM 144 N ASP A 10 -3.864 7.738 0.211 1.00 0.00 N ATOM 145 CA ASP A 10 -4.178 6.324 -0.123 1.00 0.00 C ATOM 146 C ASP A 10 -4.788 5.583 1.075 1.00 0.00 C ATOM 147 O ASP A 10 -5.981 5.651 1.293 1.00 0.00 O ATOM 148 CB ASP A 10 -2.875 5.682 -0.556 1.00 0.00 C ATOM 149 CG ASP A 10 -2.994 4.156 -0.536 1.00 0.00 C ATOM 150 OD1 ASP A 10 -3.890 3.643 -1.185 1.00 0.00 O ATOM 151 OD2 ASP A 10 -2.186 3.527 0.127 1.00 0.00 O ATOM 0 H ASP A 10 -3.790 8.352 -0.600 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.922 6.274 -0.918 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.613 6.019 -1.559 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.070 5.998 0.107 1.00 0.00 H new ATOM 156 N LYS A 11 -3.973 4.893 1.847 1.00 0.00 N ATOM 157 CA LYS A 11 -4.475 4.139 3.045 1.00 0.00 C ATOM 158 C LYS A 11 -5.966 3.818 2.903 1.00 0.00 C ATOM 159 O LYS A 11 -6.813 4.569 3.343 1.00 0.00 O ATOM 160 CB LYS A 11 -4.256 4.986 4.299 1.00 0.00 C ATOM 161 CG LYS A 11 -3.318 4.247 5.254 1.00 0.00 C ATOM 162 CD LYS A 11 -3.902 2.871 5.579 1.00 0.00 C ATOM 163 CE LYS A 11 -3.901 2.661 7.094 1.00 0.00 C ATOM 164 NZ LYS A 11 -5.048 3.397 7.695 1.00 0.00 N ATOM 0 H LYS A 11 -2.967 4.821 1.694 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.925 3.201 3.123 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.830 5.952 4.029 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.210 5.184 4.789 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.333 4.138 4.801 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.186 4.823 6.170 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.918 2.795 5.191 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.316 2.091 5.093 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.975 1.598 7.325 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.963 3.016 7.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.050 3.256 8.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.958 4.412 7.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.939 3.038 7.295 1.00 0.00 H new ATOM 178 N GLY A 12 -6.298 2.718 2.287 1.00 0.00 N ATOM 179 CA GLY A 12 -7.738 2.376 2.119 1.00 0.00 C ATOM 180 C GLY A 12 -7.971 1.875 0.696 1.00 0.00 C ATOM 181 O GLY A 12 -8.843 1.069 0.450 1.00 0.00 O ATOM 0 H GLY A 12 -5.640 2.045 1.895 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.029 1.611 2.839 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.357 3.251 2.315 1.00 0.00 H new ATOM 185 N LYS A 13 -7.186 2.345 -0.240 1.00 0.00 N ATOM 186 CA LYS A 13 -7.332 1.894 -1.644 1.00 0.00 C ATOM 187 C LYS A 13 -6.969 0.451 -1.737 1.00 0.00 C ATOM 188 O LYS A 13 -6.032 0.089 -2.412 1.00 0.00 O ATOM 189 CB LYS A 13 -6.415 2.709 -2.532 1.00 0.00 C ATOM 190 CG LYS A 13 -6.833 4.176 -2.496 1.00 0.00 C ATOM 191 CD LYS A 13 -7.654 4.478 -3.743 1.00 0.00 C ATOM 192 CE LYS A 13 -6.721 4.496 -4.950 1.00 0.00 C ATOM 193 NZ LYS A 13 -7.430 3.938 -6.135 1.00 0.00 N ATOM 0 H LYS A 13 -6.445 3.028 -0.083 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.363 2.031 -1.969 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.383 2.607 -2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.456 2.334 -3.555 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.418 4.381 -1.599 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.954 4.819 -2.457 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.430 3.724 -3.876 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.158 5.439 -3.640 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.394 5.515 -5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.826 3.911 -4.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.794 3.950 -6.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.721 2.959 -5.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.271 4.514 -6.339 1.00 0.00 H new ATOM 254 N ASP A 17 -3.367 -1.913 -3.260 1.00 0.00 N ATOM 255 CA ASP A 17 -2.659 -0.775 -3.904 1.00 0.00 C ATOM 256 C ASP A 17 -1.648 -0.199 -2.924 1.00 0.00 C ATOM 257 O ASP A 17 -0.509 0.037 -3.278 1.00 0.00 O ATOM 258 CB ASP A 17 -3.661 0.302 -4.326 1.00 0.00 C ATOM 259 CG ASP A 17 -4.729 -0.318 -5.230 1.00 0.00 C ATOM 260 OD1 ASP A 17 -4.368 -1.111 -6.083 1.00 0.00 O ATOM 261 OD2 ASP A 17 -5.890 0.013 -5.054 1.00 0.00 O ATOM 0 HA ASP A 17 -2.140 -1.128 -4.795 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.127 0.745 -3.446 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.146 1.106 -4.852 1.00 0.00 H new ATOM 266 N LEU A 18 -2.023 -0.017 -1.683 1.00 0.00 N ATOM 267 CA LEU A 18 -1.027 0.484 -0.698 1.00 0.00 C ATOM 268 C LEU A 18 0.217 -0.383 -0.880 1.00 0.00 C ATOM 269 O LEU A 18 1.337 0.026 -0.650 1.00 0.00 O ATOM 270 CB LEU A 18 -1.577 0.327 0.722 1.00 0.00 C ATOM 271 CG LEU A 18 -0.472 0.612 1.738 1.00 0.00 C ATOM 272 CD1 LEU A 18 0.020 2.050 1.571 1.00 0.00 C ATOM 273 CD2 LEU A 18 -1.025 0.423 3.152 1.00 0.00 C ATOM 0 H LEU A 18 -2.959 -0.191 -1.317 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.802 1.540 -0.851 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.411 1.011 0.877 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.962 -0.683 0.863 1.00 0.00 H new ATOM 0 HG LEU A 18 0.359 -0.075 1.575 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.808 2.251 2.297 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.411 2.186 0.563 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.808 2.739 1.734 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.239 0.625 3.880 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.855 1.111 3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.375 -0.602 3.272 1.00 0.00 H new ATOM 285 N ARG A 19 -0.008 -1.586 -1.345 1.00 0.00 N ATOM 286 CA ARG A 19 1.089 -2.534 -1.623 1.00 0.00 C ATOM 287 C ARG A 19 1.840 -2.054 -2.861 1.00 0.00 C ATOM 288 O ARG A 19 3.052 -1.972 -2.874 1.00 0.00 O ATOM 289 CB ARG A 19 0.438 -3.898 -1.888 1.00 0.00 C ATOM 290 CG ARG A 19 1.253 -4.719 -2.892 1.00 0.00 C ATOM 291 CD ARG A 19 0.485 -5.993 -3.252 1.00 0.00 C ATOM 292 NE ARG A 19 -0.432 -6.366 -2.136 1.00 0.00 N ATOM 293 CZ ARG A 19 -0.248 -7.481 -1.484 1.00 0.00 C ATOM 294 NH1 ARG A 19 0.131 -8.554 -2.122 1.00 0.00 N ATOM 295 NH2 ARG A 19 -0.443 -7.522 -0.195 1.00 0.00 N ATOM 0 H ARG A 19 -0.939 -1.951 -1.546 1.00 0.00 H new ATOM 0 HA ARG A 19 1.793 -2.605 -0.793 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.349 -4.449 -0.952 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.573 -3.753 -2.269 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.444 -4.131 -3.790 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.223 -4.975 -2.466 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.086 -5.837 -4.167 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.184 -6.806 -3.447 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.203 -5.749 -1.882 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.283 -8.521 -3.130 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.275 -9.426 -1.613 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.739 -6.683 0.303 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.299 -8.394 0.315 1.00 0.00 H new ATOM 309 N ARG A 20 1.128 -1.740 -3.907 1.00 0.00 N ATOM 310 CA ARG A 20 1.813 -1.275 -5.134 1.00 0.00 C ATOM 311 C ARG A 20 2.541 0.031 -4.833 1.00 0.00 C ATOM 312 O ARG A 20 3.400 0.467 -5.572 1.00 0.00 O ATOM 313 CB ARG A 20 0.808 -1.132 -6.273 1.00 0.00 C ATOM 314 CG ARG A 20 0.047 0.190 -6.184 1.00 0.00 C ATOM 315 CD ARG A 20 0.003 0.809 -7.577 1.00 0.00 C ATOM 316 NE ARG A 20 -1.384 0.731 -8.106 1.00 0.00 N ATOM 317 CZ ARG A 20 -1.721 1.428 -9.155 1.00 0.00 C ATOM 318 NH1 ARG A 20 -0.859 1.617 -10.116 1.00 0.00 N ATOM 319 NH2 ARG A 20 -2.918 1.939 -9.242 1.00 0.00 N ATOM 0 H ARG A 20 0.110 -1.786 -3.961 1.00 0.00 H new ATOM 0 HA ARG A 20 2.554 -2.007 -5.456 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.329 -1.190 -7.229 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.102 -1.962 -6.244 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.963 0.023 -5.810 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.538 0.865 -5.483 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.331 1.848 -7.536 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.688 0.284 -8.243 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.072 0.132 -7.649 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.078 1.220 -10.046 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.122 2.162 -10.937 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.591 1.793 -8.489 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.181 2.484 -10.063 1.00 0.00 H new ATOM 333 N ARG A 21 2.255 0.631 -3.715 1.00 0.00 N ATOM 334 CA ARG A 21 3.000 1.854 -3.346 1.00 0.00 C ATOM 335 C ARG A 21 4.373 1.360 -2.921 1.00 0.00 C ATOM 336 O ARG A 21 5.388 1.979 -3.167 1.00 0.00 O ATOM 337 CB ARG A 21 2.295 2.568 -2.191 1.00 0.00 C ATOM 338 CG ARG A 21 1.817 3.944 -2.659 1.00 0.00 C ATOM 339 CD ARG A 21 0.699 3.771 -3.689 1.00 0.00 C ATOM 340 NE ARG A 21 -0.587 3.489 -2.987 1.00 0.00 N ATOM 341 CZ ARG A 21 -1.687 4.064 -3.388 1.00 0.00 C ATOM 342 NH1 ARG A 21 -1.707 5.348 -3.613 1.00 0.00 N ATOM 343 NH2 ARG A 21 -2.768 3.352 -3.567 1.00 0.00 N ATOM 0 H ARG A 21 1.544 0.329 -3.049 1.00 0.00 H new ATOM 0 HA ARG A 21 3.064 2.570 -4.166 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.448 1.975 -1.845 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.975 2.675 -1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.457 4.524 -1.809 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.646 4.500 -3.096 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.605 4.673 -4.294 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.940 2.955 -4.370 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.606 2.847 -2.194 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.862 5.903 -3.475 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.567 5.797 -3.927 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.751 2.347 -3.393 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.628 3.801 -3.881 1.00 0.00 H new ATOM 357 N PHE A 22 4.393 0.198 -2.324 1.00 0.00 N ATOM 358 CA PHE A 22 5.673 -0.422 -1.914 1.00 0.00 C ATOM 359 C PHE A 22 6.161 -1.307 -3.057 1.00 0.00 C ATOM 360 O PHE A 22 7.332 -1.614 -3.157 1.00 0.00 O ATOM 361 CB PHE A 22 5.446 -1.255 -0.675 1.00 0.00 C ATOM 362 CG PHE A 22 4.905 -0.347 0.359 1.00 0.00 C ATOM 363 CD1 PHE A 22 5.680 0.718 0.809 1.00 0.00 C ATOM 364 CD2 PHE A 22 3.609 -0.537 0.830 1.00 0.00 C ATOM 365 CE1 PHE A 22 5.154 1.603 1.737 1.00 0.00 C ATOM 366 CE2 PHE A 22 3.087 0.342 1.765 1.00 0.00 C ATOM 367 CZ PHE A 22 3.860 1.411 2.212 1.00 0.00 C ATOM 0 H PHE A 22 3.562 -0.350 -2.103 1.00 0.00 H new ATOM 0 HA PHE A 22 6.418 0.342 -1.693 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.749 -2.068 -0.878 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.378 -1.711 -0.340 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.685 0.854 0.437 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.015 -1.364 0.469 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.744 2.436 2.089 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.086 0.199 2.145 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.450 2.099 2.936 1.00 0.00 H new ATOM 377 N PHE A 23 5.241 -1.712 -3.916 1.00 0.00 N ATOM 378 CA PHE A 23 5.583 -2.584 -5.095 1.00 0.00 C ATOM 379 C PHE A 23 7.059 -2.422 -5.459 1.00 0.00 C ATOM 380 O PHE A 23 7.887 -3.252 -5.145 1.00 0.00 O ATOM 381 CB PHE A 23 4.755 -2.159 -6.307 1.00 0.00 C ATOM 382 CG PHE A 23 3.870 -3.265 -6.764 1.00 0.00 C ATOM 383 CD1 PHE A 23 3.330 -4.165 -5.844 1.00 0.00 C ATOM 384 CD2 PHE A 23 3.563 -3.363 -8.120 1.00 0.00 C ATOM 385 CE1 PHE A 23 2.475 -5.166 -6.289 1.00 0.00 C ATOM 386 CE2 PHE A 23 2.716 -4.365 -8.563 1.00 0.00 C ATOM 387 CZ PHE A 23 2.173 -5.261 -7.648 1.00 0.00 C ATOM 0 H PHE A 23 4.253 -1.470 -3.846 1.00 0.00 H new ATOM 0 HA PHE A 23 5.372 -3.619 -4.828 1.00 0.00 H new ATOM 0 HB2 PHE A 23 4.152 -1.288 -6.052 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.419 -1.861 -7.119 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.575 -4.084 -4.795 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.984 -2.660 -8.823 1.00 0.00 H new ATOM 0 HE1 PHE A 23 2.047 -5.866 -5.587 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.478 -4.450 -9.613 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.509 -6.040 -7.994 1.00 0.00 H new ATOM 397 N LEU A 24 7.386 -1.340 -6.115 1.00 0.00 N ATOM 398 CA LEU A 24 8.801 -1.099 -6.495 1.00 0.00 C ATOM 399 C LEU A 24 9.636 -0.931 -5.227 1.00 0.00 C ATOM 400 O LEU A 24 10.755 -1.397 -5.145 1.00 0.00 O ATOM 401 CB LEU A 24 8.896 0.171 -7.344 1.00 0.00 C ATOM 402 CG LEU A 24 7.895 0.090 -8.498 1.00 0.00 C ATOM 403 CD1 LEU A 24 6.996 1.328 -8.484 1.00 0.00 C ATOM 404 CD2 LEU A 24 8.654 0.028 -9.825 1.00 0.00 C ATOM 0 H LEU A 24 6.730 -0.614 -6.403 1.00 0.00 H new ATOM 0 HA LEU A 24 9.175 -1.944 -7.073 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.689 1.048 -6.730 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.908 0.286 -7.733 1.00 0.00 H new ATOM 0 HG LEU A 24 7.282 -0.804 -8.385 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.283 1.269 -9.307 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.456 1.375 -7.538 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.608 2.223 -8.597 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.943 -0.030 -10.649 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.266 0.923 -9.936 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.295 -0.854 -9.837 1.00 0.00 H new ATOM 416 N HIS A 25 9.105 -0.272 -4.230 1.00 0.00 N ATOM 417 CA HIS A 25 9.887 -0.091 -2.973 1.00 0.00 C ATOM 418 C HIS A 25 10.378 -1.458 -2.490 1.00 0.00 C ATOM 419 O HIS A 25 11.496 -1.603 -2.037 1.00 0.00 O ATOM 420 CB HIS A 25 9.005 0.543 -1.896 1.00 0.00 C ATOM 421 CG HIS A 25 9.879 1.130 -0.821 1.00 0.00 C ATOM 422 ND1 HIS A 25 10.156 2.486 -0.753 1.00 0.00 N ATOM 423 CD2 HIS A 25 10.548 0.556 0.233 1.00 0.00 C ATOM 424 CE1 HIS A 25 10.960 2.682 0.309 1.00 0.00 C ATOM 425 NE2 HIS A 25 11.230 1.538 0.945 1.00 0.00 N ATOM 0 H HIS A 25 8.174 0.144 -4.231 1.00 0.00 H new ATOM 0 HA HIS A 25 10.737 0.563 -3.166 1.00 0.00 H new ATOM 0 HB2 HIS A 25 8.377 1.319 -2.334 1.00 0.00 H new ATOM 0 HB3 HIS A 25 8.337 -0.205 -1.470 1.00 0.00 H new ATOM 0 HD2 HIS A 25 10.545 -0.497 0.472 1.00 0.00 H new ATOM 0 HE1 HIS A 25 11.341 3.647 0.610 1.00 0.00 H new ATOM 0 HE2 HIS A 25 11.811 1.412 1.774 1.00 0.00 H new ATOM 433 N HIS A 26 9.549 -2.462 -2.581 1.00 0.00 N ATOM 434 CA HIS A 26 9.961 -3.811 -2.132 1.00 0.00 C ATOM 435 C HIS A 26 10.890 -4.447 -3.165 1.00 0.00 C ATOM 436 O HIS A 26 12.049 -4.702 -2.905 1.00 0.00 O ATOM 437 CB HIS A 26 8.735 -4.690 -1.969 1.00 0.00 C ATOM 438 CG HIS A 26 8.953 -5.578 -0.788 1.00 0.00 C ATOM 439 ND1 HIS A 26 9.483 -5.096 0.393 1.00 0.00 N ATOM 440 CD2 HIS A 26 8.755 -6.918 -0.596 1.00 0.00 C ATOM 441 CE1 HIS A 26 9.591 -6.128 1.239 1.00 0.00 C ATOM 442 NE2 HIS A 26 9.158 -7.268 0.689 1.00 0.00 N ATOM 0 H HIS A 26 8.600 -2.400 -2.950 1.00 0.00 H new ATOM 0 HA HIS A 26 10.483 -3.719 -1.180 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.845 -4.078 -1.826 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.571 -5.285 -2.867 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.349 -7.599 -1.329 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.980 -6.050 2.243 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.129 -8.193 1.118 1.00 0.00 H new