USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 230 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 23 LYS NZ :NH3+ 164:sc= 0.635 (180deg=-0.754) USER MOD Set 1.2: A 26 THR OG1 : rot 170:sc= -0.921! USER MOD Single : A 9 ASN : amide:sc=-0.00426 K(o=-0.0043,f=-1.8!) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -1.41 X(o=-1.4,f=-1.1) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -154:sc= -0.311 (180deg=-1.33!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 6 19.943 -4.148 -10.206 1.00 0.00 N ATOM 74 CA CYS A 6 19.985 -3.380 -8.929 1.00 0.00 C ATOM 75 C CYS A 6 21.299 -2.599 -8.824 1.00 0.00 C ATOM 76 O CYS A 6 21.908 -2.529 -7.775 1.00 0.00 O ATOM 77 CB CYS A 6 19.901 -4.436 -7.827 1.00 0.00 C ATOM 78 SG CYS A 6 19.866 -3.622 -6.210 1.00 0.00 S ATOM 0 HA CYS A 6 19.176 -2.653 -8.859 1.00 0.00 H new ATOM 0 HB2 CYS A 6 19.006 -5.044 -7.959 1.00 0.00 H new ATOM 0 HB3 CYS A 6 20.756 -5.109 -7.888 1.00 0.00 H new ATOM 83 N ILE A 7 21.737 -2.009 -9.903 1.00 0.00 N ATOM 84 CA ILE A 7 23.009 -1.231 -9.865 1.00 0.00 C ATOM 85 C ILE A 7 22.718 0.267 -9.998 1.00 0.00 C ATOM 86 O ILE A 7 23.581 1.097 -9.789 1.00 0.00 O ATOM 87 CB ILE A 7 23.816 -1.728 -11.066 1.00 0.00 C ATOM 88 CG1 ILE A 7 23.051 -1.420 -12.355 1.00 0.00 C ATOM 89 CG2 ILE A 7 24.037 -3.238 -10.948 1.00 0.00 C ATOM 90 CD1 ILE A 7 23.989 -1.572 -13.555 1.00 0.00 C ATOM 0 H ILE A 7 21.269 -2.032 -10.809 1.00 0.00 H new ATOM 0 HA ILE A 7 23.547 -1.368 -8.927 1.00 0.00 H new ATOM 0 HB ILE A 7 24.782 -1.224 -11.088 1.00 0.00 H new ATOM 0 HG12 ILE A 7 22.201 -2.095 -12.456 1.00 0.00 H new ATOM 0 HG13 ILE A 7 22.650 -0.407 -12.319 1.00 0.00 H new ATOM 0 HG21 ILE A 7 24.612 -3.590 -11.805 1.00 0.00 H new ATOM 0 HG22 ILE A 7 24.584 -3.455 -10.030 1.00 0.00 H new ATOM 0 HG23 ILE A 7 23.073 -3.746 -10.925 1.00 0.00 H new ATOM 0 HD11 ILE A 7 23.444 -1.353 -14.473 1.00 0.00 H new ATOM 0 HD12 ILE A 7 24.824 -0.879 -13.454 1.00 0.00 H new ATOM 0 HD13 ILE A 7 24.368 -2.593 -13.593 1.00 0.00 H new ATOM 102 N ARG A 8 21.511 0.621 -10.347 1.00 0.00 N ATOM 103 CA ARG A 8 21.171 2.067 -10.495 1.00 0.00 C ATOM 104 C ARG A 8 21.437 2.813 -9.184 1.00 0.00 C ATOM 105 O ARG A 8 21.790 3.976 -9.180 1.00 0.00 O ATOM 106 CB ARG A 8 19.679 2.091 -10.824 1.00 0.00 C ATOM 107 CG ARG A 8 19.451 1.507 -12.220 1.00 0.00 C ATOM 108 CD ARG A 8 20.235 2.321 -13.251 1.00 0.00 C ATOM 109 NE ARG A 8 19.700 1.880 -14.570 1.00 0.00 N ATOM 110 CZ ARG A 8 20.020 2.532 -15.656 1.00 0.00 C ATOM 111 NH1 ARG A 8 19.188 3.400 -16.163 1.00 0.00 N ATOM 112 NH2 ARG A 8 21.169 2.311 -16.235 1.00 0.00 N ATOM 0 H ARG A 8 20.746 -0.027 -10.536 1.00 0.00 H new ATOM 0 HA ARG A 8 21.770 2.552 -11.266 1.00 0.00 H new ATOM 0 HB2 ARG A 8 19.124 1.516 -10.083 1.00 0.00 H new ATOM 0 HB3 ARG A 8 19.303 3.113 -10.781 1.00 0.00 H new ATOM 0 HG2 ARG A 8 19.770 0.465 -12.246 1.00 0.00 H new ATOM 0 HG3 ARG A 8 18.388 1.521 -12.462 1.00 0.00 H new ATOM 0 HD2 ARG A 8 20.090 3.391 -13.103 1.00 0.00 H new ATOM 0 HD3 ARG A 8 21.305 2.130 -13.174 1.00 0.00 H new ATOM 0 HE ARG A 8 19.084 1.069 -14.625 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.289 3.569 -15.711 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.437 3.910 -17.011 1.00 0.00 H new ATOM 0 HH21 ARG A 8 21.817 1.629 -15.840 1.00 0.00 H new ATOM 0 HH22 ARG A 8 21.419 2.820 -17.083 1.00 0.00 H new ATOM 126 N ASN A 9 21.261 2.154 -8.075 1.00 0.00 N ATOM 127 CA ASN A 9 21.495 2.820 -6.759 1.00 0.00 C ATOM 128 C ASN A 9 22.981 3.143 -6.580 1.00 0.00 C ATOM 129 O ASN A 9 23.344 4.057 -5.865 1.00 0.00 O ATOM 130 CB ASN A 9 21.038 1.801 -5.715 1.00 0.00 C ATOM 131 CG ASN A 9 19.510 1.720 -5.719 1.00 0.00 C ATOM 132 OD1 ASN A 9 18.844 2.591 -6.241 1.00 0.00 O ATOM 133 ND2 ASN A 9 18.924 0.701 -5.152 1.00 0.00 N ATOM 0 H ASN A 9 20.964 1.180 -8.020 1.00 0.00 H new ATOM 0 HA ASN A 9 20.956 3.764 -6.674 1.00 0.00 H new ATOM 0 HB2 ASN A 9 21.466 0.823 -5.934 1.00 0.00 H new ATOM 0 HB3 ASN A 9 21.395 2.091 -4.727 1.00 0.00 H new ATOM 0 HD21 ASN A 9 17.906 0.636 -5.147 1.00 0.00 H new ATOM 0 HD22 ASN A 9 19.484 -0.030 -4.714 1.00 0.00 H new ATOM 140 N GLY A 10 23.842 2.403 -7.221 1.00 0.00 N ATOM 141 CA GLY A 10 25.301 2.670 -7.082 1.00 0.00 C ATOM 142 C GLY A 10 25.915 1.660 -6.112 1.00 0.00 C ATOM 143 O GLY A 10 27.031 1.818 -5.659 1.00 0.00 O ATOM 0 H GLY A 10 23.599 1.625 -7.835 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.789 2.599 -8.054 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.463 3.685 -6.718 1.00 0.00 H new ATOM 147 N GLY A 11 25.195 0.619 -5.790 1.00 0.00 N ATOM 148 CA GLY A 11 25.738 -0.401 -4.849 1.00 0.00 C ATOM 149 C GLY A 11 26.466 -1.493 -5.638 1.00 0.00 C ATOM 150 O GLY A 11 26.700 -1.367 -6.824 1.00 0.00 O ATOM 0 H GLY A 11 24.255 0.431 -6.138 1.00 0.00 H new ATOM 0 HA2 GLY A 11 26.423 0.069 -4.143 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.929 -0.839 -4.265 1.00 0.00 H new ATOM 154 N ILE A 12 26.825 -2.564 -4.983 1.00 0.00 N ATOM 155 CA ILE A 12 27.541 -3.673 -5.684 1.00 0.00 C ATOM 156 C ILE A 12 26.844 -5.004 -5.395 1.00 0.00 C ATOM 157 O ILE A 12 25.960 -5.081 -4.564 1.00 0.00 O ATOM 158 CB ILE A 12 28.948 -3.668 -5.088 1.00 0.00 C ATOM 159 CG1 ILE A 12 29.549 -2.265 -5.199 1.00 0.00 C ATOM 160 CG2 ILE A 12 29.829 -4.665 -5.845 1.00 0.00 C ATOM 161 CD1 ILE A 12 30.784 -2.170 -4.301 1.00 0.00 C ATOM 0 H ILE A 12 26.654 -2.721 -3.990 1.00 0.00 H new ATOM 0 HA ILE A 12 27.555 -3.544 -6.766 1.00 0.00 H new ATOM 0 HB ILE A 12 28.896 -3.956 -4.038 1.00 0.00 H new ATOM 0 HG12 ILE A 12 29.821 -2.054 -6.233 1.00 0.00 H new ATOM 0 HG13 ILE A 12 28.813 -1.517 -4.904 1.00 0.00 H new ATOM 0 HG21 ILE A 12 30.832 -4.661 -5.419 1.00 0.00 H new ATOM 0 HG22 ILE A 12 29.403 -5.665 -5.760 1.00 0.00 H new ATOM 0 HG23 ILE A 12 29.880 -4.381 -6.896 1.00 0.00 H new ATOM 0 HD11 ILE A 12 31.214 -1.171 -4.378 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.498 -2.363 -3.267 1.00 0.00 H new ATOM 0 HD13 ILE A 12 31.521 -2.908 -4.617 1.00 0.00 H new ATOM 173 N CYS A 13 27.228 -6.058 -6.068 1.00 0.00 N ATOM 174 CA CYS A 13 26.566 -7.370 -5.806 1.00 0.00 C ATOM 175 C CYS A 13 27.595 -8.505 -5.727 1.00 0.00 C ATOM 176 O CYS A 13 28.703 -8.395 -6.213 1.00 0.00 O ATOM 177 CB CYS A 13 25.615 -7.602 -6.987 1.00 0.00 C ATOM 178 SG CYS A 13 24.745 -6.067 -7.399 1.00 0.00 S ATOM 0 H CYS A 13 27.961 -6.068 -6.778 1.00 0.00 H new ATOM 0 HA CYS A 13 26.039 -7.357 -4.852 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.177 -7.954 -7.852 1.00 0.00 H new ATOM 0 HB3 CYS A 13 24.895 -8.381 -6.736 1.00 0.00 H new ATOM 183 N GLN A 14 27.216 -9.598 -5.123 1.00 0.00 N ATOM 184 CA GLN A 14 28.136 -10.768 -5.000 1.00 0.00 C ATOM 185 C GLN A 14 27.319 -12.034 -4.719 1.00 0.00 C ATOM 186 O GLN A 14 26.227 -11.970 -4.189 1.00 0.00 O ATOM 187 CB GLN A 14 29.047 -10.441 -3.818 1.00 0.00 C ATOM 188 CG GLN A 14 30.063 -11.570 -3.622 1.00 0.00 C ATOM 189 CD GLN A 14 30.769 -11.390 -2.276 1.00 0.00 C ATOM 190 OE1 GLN A 14 30.815 -10.299 -1.743 1.00 0.00 O ATOM 191 NE2 GLN A 14 31.325 -12.422 -1.703 1.00 0.00 N ATOM 0 H GLN A 14 26.296 -9.733 -4.704 1.00 0.00 H new ATOM 0 HA GLN A 14 28.710 -10.946 -5.909 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.566 -9.499 -3.996 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.453 -10.312 -2.913 1.00 0.00 H new ATOM 0 HG2 GLN A 14 29.560 -12.537 -3.655 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.793 -11.562 -4.432 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.286 -13.337 -2.152 1.00 0.00 H new ATOM 0 HE22 GLN A 14 31.799 -12.314 -0.806 1.00 0.00 H new ATOM 200 N TYR A 15 27.828 -13.182 -5.073 1.00 0.00 N ATOM 201 CA TYR A 15 27.060 -14.439 -4.827 1.00 0.00 C ATOM 202 C TYR A 15 26.429 -14.422 -3.433 1.00 0.00 C ATOM 203 O TYR A 15 25.272 -14.747 -3.262 1.00 0.00 O ATOM 204 CB TYR A 15 28.081 -15.572 -4.940 1.00 0.00 C ATOM 205 CG TYR A 15 27.356 -16.895 -4.855 1.00 0.00 C ATOM 206 CD1 TYR A 15 26.364 -17.208 -5.792 1.00 0.00 C ATOM 207 CD2 TYR A 15 27.670 -17.803 -3.837 1.00 0.00 C ATOM 208 CE1 TYR A 15 25.685 -18.431 -5.711 1.00 0.00 C ATOM 209 CE2 TYR A 15 26.992 -19.026 -3.757 1.00 0.00 C ATOM 210 CZ TYR A 15 25.999 -19.340 -4.694 1.00 0.00 C ATOM 211 OH TYR A 15 25.329 -20.544 -4.615 1.00 0.00 O ATOM 0 H TYR A 15 28.737 -13.306 -5.519 1.00 0.00 H new ATOM 0 HA TYR A 15 26.244 -14.558 -5.540 1.00 0.00 H new ATOM 0 HB2 TYR A 15 28.622 -15.499 -5.883 1.00 0.00 H new ATOM 0 HB3 TYR A 15 28.819 -15.495 -4.142 1.00 0.00 H new ATOM 0 HD1 TYR A 15 26.122 -16.507 -6.577 1.00 0.00 H new ATOM 0 HD2 TYR A 15 28.435 -17.561 -3.114 1.00 0.00 H new ATOM 0 HE1 TYR A 15 24.919 -18.672 -6.433 1.00 0.00 H new ATOM 0 HE2 TYR A 15 27.235 -19.727 -2.972 1.00 0.00 H new ATOM 0 HH TYR A 15 25.669 -21.058 -3.853 1.00 0.00 H new ATOM 221 N ARG A 16 27.179 -14.042 -2.437 1.00 0.00 N ATOM 222 CA ARG A 16 26.621 -14.000 -1.054 1.00 0.00 C ATOM 223 C ARG A 16 27.116 -12.750 -0.319 1.00 0.00 C ATOM 224 O ARG A 16 28.220 -12.290 -0.534 1.00 0.00 O ATOM 225 CB ARG A 16 27.147 -15.263 -0.369 1.00 0.00 C ATOM 226 CG ARG A 16 26.533 -16.501 -1.026 1.00 0.00 C ATOM 227 CD ARG A 16 25.062 -16.618 -0.621 1.00 0.00 C ATOM 228 NE ARG A 16 25.069 -17.476 0.596 1.00 0.00 N ATOM 229 CZ ARG A 16 25.523 -17.004 1.725 1.00 0.00 C ATOM 230 NH1 ARG A 16 26.760 -17.223 2.074 1.00 0.00 N ATOM 231 NH2 ARG A 16 24.739 -16.310 2.505 1.00 0.00 N ATOM 0 H ARG A 16 28.155 -13.758 -2.519 1.00 0.00 H new ATOM 0 HA ARG A 16 25.532 -13.960 -1.054 1.00 0.00 H new ATOM 0 HB2 ARG A 16 28.234 -15.302 -0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 16 26.900 -15.242 0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 16 26.618 -16.430 -2.110 1.00 0.00 H new ATOM 0 HG3 ARG A 16 27.077 -17.395 -0.721 1.00 0.00 H new ATOM 0 HD2 ARG A 16 24.630 -15.639 -0.412 1.00 0.00 H new ATOM 0 HD3 ARG A 16 24.467 -17.066 -1.417 1.00 0.00 H new ATOM 0 HE ARG A 16 24.719 -18.433 0.547 1.00 0.00 H new ATOM 0 HH11 ARG A 16 27.374 -17.764 1.465 1.00 0.00 H new ATOM 0 HH12 ARG A 16 27.114 -16.854 2.956 1.00 0.00 H new ATOM 0 HH21 ARG A 16 23.772 -16.137 2.232 1.00 0.00 H new ATOM 0 HH22 ARG A 16 25.094 -15.941 3.387 1.00 0.00 H new ATOM 245 N CYS A 17 26.309 -12.200 0.547 1.00 0.00 N ATOM 246 CA CYS A 17 26.734 -10.982 1.296 1.00 0.00 C ATOM 247 C CYS A 17 26.903 -11.304 2.782 1.00 0.00 C ATOM 248 O CYS A 17 26.007 -11.818 3.423 1.00 0.00 O ATOM 249 CB CYS A 17 25.599 -9.981 1.093 1.00 0.00 C ATOM 250 SG CYS A 17 25.632 -9.360 -0.606 1.00 0.00 S ATOM 0 H CYS A 17 25.374 -12.541 0.769 1.00 0.00 H new ATOM 0 HA CYS A 17 27.691 -10.595 0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.640 -10.457 1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.701 -9.154 1.795 1.00 0.00 H new ATOM 255 N ILE A 18 28.045 -11.004 3.337 1.00 0.00 N ATOM 256 CA ILE A 18 28.270 -11.290 4.783 1.00 0.00 C ATOM 257 C ILE A 18 28.815 -10.047 5.488 1.00 0.00 C ATOM 258 O ILE A 18 29.279 -9.116 4.859 1.00 0.00 O ATOM 259 CB ILE A 18 29.299 -12.419 4.810 1.00 0.00 C ATOM 260 CG1 ILE A 18 30.589 -11.954 4.131 1.00 0.00 C ATOM 261 CG2 ILE A 18 28.740 -13.634 4.069 1.00 0.00 C ATOM 262 CD1 ILE A 18 31.740 -12.882 4.525 1.00 0.00 C ATOM 0 H ILE A 18 28.832 -10.573 2.852 1.00 0.00 H new ATOM 0 HA ILE A 18 27.350 -11.568 5.297 1.00 0.00 H new ATOM 0 HB ILE A 18 29.513 -12.690 5.844 1.00 0.00 H new ATOM 0 HG12 ILE A 18 30.463 -11.954 3.048 1.00 0.00 H new ATOM 0 HG13 ILE A 18 30.818 -10.930 4.425 1.00 0.00 H new ATOM 0 HG21 ILE A 18 29.473 -14.440 4.087 1.00 0.00 H new ATOM 0 HG22 ILE A 18 27.823 -13.966 4.555 1.00 0.00 H new ATOM 0 HG23 ILE A 18 28.525 -13.363 3.035 1.00 0.00 H new ATOM 0 HD11 ILE A 18 32.658 -12.549 4.040 1.00 0.00 H new ATOM 0 HD12 ILE A 18 31.872 -12.859 5.607 1.00 0.00 H new ATOM 0 HD13 ILE A 18 31.511 -13.900 4.209 1.00 0.00 H new ATOM 274 N GLY A 19 28.763 -10.023 6.791 1.00 0.00 N ATOM 275 CA GLY A 19 29.278 -8.839 7.534 1.00 0.00 C ATOM 276 C GLY A 19 28.123 -7.882 7.833 1.00 0.00 C ATOM 277 O GLY A 19 26.965 -8.226 7.694 1.00 0.00 O ATOM 0 H GLY A 19 28.387 -10.771 7.373 1.00 0.00 H new ATOM 0 HA2 GLY A 19 29.751 -9.157 8.463 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.042 -8.331 6.945 1.00 0.00 H new ATOM 281 N LEU A 20 28.428 -6.683 8.245 1.00 0.00 N ATOM 282 CA LEU A 20 27.348 -5.703 8.555 1.00 0.00 C ATOM 283 C LEU A 20 26.627 -5.282 7.272 1.00 0.00 C ATOM 284 O LEU A 20 25.505 -4.817 7.303 1.00 0.00 O ATOM 285 CB LEU A 20 28.067 -4.510 9.181 1.00 0.00 C ATOM 286 CG LEU A 20 28.419 -4.840 10.632 1.00 0.00 C ATOM 287 CD1 LEU A 20 29.407 -6.008 10.662 1.00 0.00 C ATOM 288 CD2 LEU A 20 29.053 -3.615 11.294 1.00 0.00 C ATOM 0 H LEU A 20 29.378 -6.339 8.381 1.00 0.00 H new ATOM 0 HA LEU A 20 26.591 -6.120 9.220 1.00 0.00 H new ATOM 0 HB2 LEU A 20 28.972 -4.279 8.618 1.00 0.00 H new ATOM 0 HB3 LEU A 20 27.432 -3.625 9.141 1.00 0.00 H new ATOM 0 HG LEU A 20 27.514 -5.116 11.173 1.00 0.00 H new ATOM 0 HD11 LEU A 20 29.659 -6.245 11.696 1.00 0.00 H new ATOM 0 HD12 LEU A 20 28.954 -6.880 10.190 1.00 0.00 H new ATOM 0 HD13 LEU A 20 30.313 -5.732 10.122 1.00 0.00 H new ATOM 0 HD21 LEU A 20 29.304 -3.850 12.328 1.00 0.00 H new ATOM 0 HD22 LEU A 20 29.959 -3.338 10.755 1.00 0.00 H new ATOM 0 HD23 LEU A 20 28.348 -2.784 11.271 1.00 0.00 H new ATOM 300 N ARG A 21 27.265 -5.441 6.146 1.00 0.00 N ATOM 301 CA ARG A 21 26.615 -5.049 4.862 1.00 0.00 C ATOM 302 C ARG A 21 25.260 -5.746 4.722 1.00 0.00 C ATOM 303 O ARG A 21 25.114 -6.910 5.040 1.00 0.00 O ATOM 304 CB ARG A 21 27.576 -5.520 3.772 1.00 0.00 C ATOM 305 CG ARG A 21 28.914 -4.795 3.923 1.00 0.00 C ATOM 306 CD ARG A 21 29.895 -5.308 2.865 1.00 0.00 C ATOM 307 NE ARG A 21 31.174 -4.599 3.154 1.00 0.00 N ATOM 308 CZ ARG A 21 31.430 -3.453 2.584 1.00 0.00 C ATOM 309 NH1 ARG A 21 31.432 -2.358 3.294 1.00 0.00 N ATOM 310 NH2 ARG A 21 31.683 -3.400 1.305 1.00 0.00 N ATOM 0 H ARG A 21 28.206 -5.824 6.058 1.00 0.00 H new ATOM 0 HA ARG A 21 26.428 -3.977 4.804 1.00 0.00 H new ATOM 0 HB2 ARG A 21 27.724 -6.598 3.844 1.00 0.00 H new ATOM 0 HB3 ARG A 21 27.152 -5.321 2.788 1.00 0.00 H new ATOM 0 HG2 ARG A 21 28.772 -3.720 3.812 1.00 0.00 H new ATOM 0 HG3 ARG A 21 29.319 -4.961 4.921 1.00 0.00 H new ATOM 0 HD2 ARG A 21 30.018 -6.389 2.931 1.00 0.00 H new ATOM 0 HD3 ARG A 21 29.540 -5.089 1.858 1.00 0.00 H new ATOM 0 HE ARG A 21 31.850 -5.010 3.798 1.00 0.00 H new ATOM 0 HH11 ARG A 21 31.234 -2.398 4.294 1.00 0.00 H new ATOM 0 HH12 ARG A 21 31.632 -1.462 2.849 1.00 0.00 H new ATOM 0 HH21 ARG A 21 31.681 -4.255 0.749 1.00 0.00 H new ATOM 0 HH22 ARG A 21 31.883 -2.504 0.861 1.00 0.00 H new ATOM 324 N HIS A 22 24.267 -5.044 4.250 1.00 0.00 N ATOM 325 CA HIS A 22 22.923 -5.670 4.090 1.00 0.00 C ATOM 326 C HIS A 22 22.606 -5.855 2.604 1.00 0.00 C ATOM 327 O HIS A 22 23.311 -5.366 1.744 1.00 0.00 O ATOM 328 CB HIS A 22 21.946 -4.683 4.731 1.00 0.00 C ATOM 329 CG HIS A 22 22.234 -4.579 6.203 1.00 0.00 C ATOM 330 ND1 HIS A 22 23.028 -3.572 6.733 1.00 0.00 N ATOM 331 CD2 HIS A 22 21.840 -5.346 7.272 1.00 0.00 C ATOM 332 CE1 HIS A 22 23.086 -3.760 8.064 1.00 0.00 C ATOM 333 NE2 HIS A 22 22.380 -4.829 8.445 1.00 0.00 N ATOM 0 H HIS A 22 24.327 -4.065 3.968 1.00 0.00 H new ATOM 0 HA HIS A 22 22.865 -6.655 4.554 1.00 0.00 H new ATOM 0 HB2 HIS A 22 22.040 -3.704 4.261 1.00 0.00 H new ATOM 0 HB3 HIS A 22 20.920 -5.015 4.573 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.207 -6.219 7.211 1.00 0.00 H new ATOM 0 HE1 HIS A 22 23.636 -3.124 8.742 1.00 0.00 H new ATOM 0 HE2 HIS A 22 22.262 -5.188 9.392 1.00 0.00 H new ATOM 341 N LYS A 23 21.554 -6.562 2.290 1.00 0.00 N ATOM 342 CA LYS A 23 21.210 -6.772 0.856 1.00 0.00 C ATOM 343 C LYS A 23 19.872 -6.108 0.520 1.00 0.00 C ATOM 344 O LYS A 23 18.829 -6.516 0.991 1.00 0.00 O ATOM 345 CB LYS A 23 21.113 -8.287 0.681 1.00 0.00 C ATOM 346 CG LYS A 23 20.661 -8.604 -0.746 1.00 0.00 C ATOM 347 CD LYS A 23 20.362 -10.099 -0.869 1.00 0.00 C ATOM 348 CE LYS A 23 19.663 -10.372 -2.203 1.00 0.00 C ATOM 349 NZ LYS A 23 19.335 -11.824 -2.171 1.00 0.00 N ATOM 0 H LYS A 23 20.922 -7.000 2.960 1.00 0.00 H new ATOM 0 HA LYS A 23 21.955 -6.332 0.193 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.080 -8.750 0.880 1.00 0.00 H new ATOM 0 HB3 LYS A 23 20.406 -8.703 1.399 1.00 0.00 H new ATOM 0 HG2 LYS A 23 19.772 -8.023 -0.994 1.00 0.00 H new ATOM 0 HG3 LYS A 23 21.437 -8.318 -1.456 1.00 0.00 H new ATOM 0 HD2 LYS A 23 21.287 -10.672 -0.807 1.00 0.00 H new ATOM 0 HD3 LYS A 23 19.730 -10.424 -0.042 1.00 0.00 H new ATOM 0 HE2 LYS A 23 18.764 -9.766 -2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 23 20.311 -10.131 -3.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 18.630 -12.037 -2.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 20.197 -12.379 -2.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 18.949 -12.072 -1.238 1.00 0.00 H new ATOM 363 N ILE A 24 19.897 -5.093 -0.298 1.00 0.00 N ATOM 364 CA ILE A 24 18.630 -4.407 -0.676 1.00 0.00 C ATOM 365 C ILE A 24 17.796 -5.313 -1.580 1.00 0.00 C ATOM 366 O ILE A 24 16.581 -5.271 -1.578 1.00 0.00 O ATOM 367 CB ILE A 24 19.070 -3.156 -1.438 1.00 0.00 C ATOM 368 CG1 ILE A 24 20.042 -2.344 -0.580 1.00 0.00 C ATOM 369 CG2 ILE A 24 17.843 -2.302 -1.762 1.00 0.00 C ATOM 370 CD1 ILE A 24 19.350 -1.927 0.718 1.00 0.00 C ATOM 0 H ILE A 24 20.741 -4.708 -0.722 1.00 0.00 H new ATOM 0 HA ILE A 24 18.016 -4.163 0.191 1.00 0.00 H new ATOM 0 HB ILE A 24 19.566 -3.452 -2.362 1.00 0.00 H new ATOM 0 HG12 ILE A 24 20.929 -2.936 -0.357 1.00 0.00 H new ATOM 0 HG13 ILE A 24 20.376 -1.462 -1.126 1.00 0.00 H new ATOM 0 HG21 ILE A 24 18.154 -1.410 -2.305 1.00 0.00 H new ATOM 0 HG22 ILE A 24 17.151 -2.878 -2.376 1.00 0.00 H new ATOM 0 HG23 ILE A 24 17.349 -2.009 -0.836 1.00 0.00 H new ATOM 0 HD11 ILE A 24 20.042 -1.348 1.330 1.00 0.00 H new ATOM 0 HD12 ILE A 24 18.476 -1.319 0.485 1.00 0.00 H new ATOM 0 HD13 ILE A 24 19.038 -2.816 1.266 1.00 0.00 H new ATOM 382 N GLY A 25 18.447 -6.133 -2.357 1.00 0.00 N ATOM 383 CA GLY A 25 17.714 -7.047 -3.274 1.00 0.00 C ATOM 384 C GLY A 25 18.715 -7.977 -3.956 1.00 0.00 C ATOM 385 O GLY A 25 19.857 -8.081 -3.554 1.00 0.00 O ATOM 0 H GLY A 25 19.463 -6.209 -2.396 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.979 -7.628 -2.717 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.166 -6.472 -4.020 1.00 0.00 H new ATOM 389 N THR A 26 18.297 -8.658 -4.984 1.00 0.00 N ATOM 390 CA THR A 26 19.226 -9.589 -5.688 1.00 0.00 C ATOM 391 C THR A 26 19.521 -9.090 -7.108 1.00 0.00 C ATOM 392 O THR A 26 18.674 -9.131 -7.979 1.00 0.00 O ATOM 393 CB THR A 26 18.481 -10.923 -5.733 1.00 0.00 C ATOM 394 OG1 THR A 26 18.299 -11.407 -4.410 1.00 0.00 O ATOM 395 CG2 THR A 26 19.297 -11.929 -6.540 1.00 0.00 C ATOM 0 H THR A 26 17.353 -8.612 -5.369 1.00 0.00 H new ATOM 0 HA THR A 26 20.188 -9.669 -5.181 1.00 0.00 H new ATOM 0 HB THR A 26 17.508 -10.784 -6.203 1.00 0.00 H new ATOM 0 HG1 THR A 26 17.687 -12.172 -4.423 1.00 0.00 H new ATOM 0 HG21 THR A 26 18.769 -12.882 -6.574 1.00 0.00 H new ATOM 0 HG22 THR A 26 19.436 -11.555 -7.554 1.00 0.00 H new ATOM 0 HG23 THR A 26 20.270 -12.070 -6.069 1.00 0.00 H new ATOM 403 N CYS A 27 20.720 -8.628 -7.351 1.00 0.00 N ATOM 404 CA CYS A 27 21.069 -8.137 -8.717 1.00 0.00 C ATOM 405 C CYS A 27 20.860 -9.253 -9.740 1.00 0.00 C ATOM 406 O CYS A 27 20.196 -9.080 -10.743 1.00 0.00 O ATOM 407 CB CYS A 27 22.549 -7.754 -8.635 1.00 0.00 C ATOM 408 SG CYS A 27 22.785 -6.561 -7.295 1.00 0.00 S ATOM 0 H CYS A 27 21.471 -8.570 -6.664 1.00 0.00 H new ATOM 0 HA CYS A 27 20.449 -7.296 -9.028 1.00 0.00 H new ATOM 0 HB2 CYS A 27 23.157 -8.641 -8.458 1.00 0.00 H new ATOM 0 HB3 CYS A 27 22.878 -7.325 -9.581 1.00 0.00 H new ATOM 413 N GLY A 28 21.420 -10.399 -9.487 1.00 0.00 N ATOM 414 CA GLY A 28 21.258 -11.537 -10.431 1.00 0.00 C ATOM 415 C GLY A 28 21.102 -12.828 -9.629 1.00 0.00 C ATOM 416 O GLY A 28 20.851 -12.807 -8.442 1.00 0.00 O ATOM 0 H GLY A 28 21.986 -10.599 -8.663 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.385 -11.379 -11.065 1.00 0.00 H new ATOM 0 HA3 GLY A 28 22.123 -11.605 -11.091 1.00 0.00 H new ATOM 420 N SER A 29 21.262 -13.955 -10.259 1.00 0.00 N ATOM 421 CA SER A 29 21.134 -15.235 -9.517 1.00 0.00 C ATOM 422 C SER A 29 22.472 -15.601 -8.873 1.00 0.00 C ATOM 423 O SER A 29 22.509 -16.035 -7.739 1.00 0.00 O ATOM 424 CB SER A 29 20.714 -16.273 -10.559 1.00 0.00 C ATOM 425 OG SER A 29 19.333 -16.116 -10.850 1.00 0.00 O ATOM 0 H SER A 29 21.475 -14.045 -11.252 1.00 0.00 H new ATOM 0 HA SER A 29 20.404 -15.175 -8.709 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.304 -16.152 -11.467 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.906 -17.279 -10.185 1.00 0.00 H new ATOM 0 HG SER A 29 19.062 -16.779 -11.519 1.00 0.00 H new ATOM 431 N PRO A 30 23.538 -15.399 -9.604 1.00 0.00 N ATOM 432 CA PRO A 30 24.874 -15.701 -9.064 1.00 0.00 C ATOM 433 C PRO A 30 25.351 -14.545 -8.181 1.00 0.00 C ATOM 434 O PRO A 30 26.487 -14.509 -7.752 1.00 0.00 O ATOM 435 CB PRO A 30 25.746 -15.834 -10.305 1.00 0.00 C ATOM 436 CG PRO A 30 25.058 -15.033 -11.367 1.00 0.00 C ATOM 437 CD PRO A 30 23.608 -14.887 -10.979 1.00 0.00 C ATOM 0 HA PRO A 30 24.898 -16.597 -8.443 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.752 -15.457 -10.120 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.846 -16.877 -10.604 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.525 -14.053 -11.468 1.00 0.00 H new ATOM 0 HG3 PRO A 30 25.145 -15.529 -12.334 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.287 -13.847 -11.031 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.960 -15.455 -11.647 1.00 0.00 H new ATOM 445 N PHE A 31 24.495 -13.594 -7.907 1.00 0.00 N ATOM 446 CA PHE A 31 24.916 -12.446 -7.053 1.00 0.00 C ATOM 447 C PHE A 31 23.716 -11.837 -6.323 1.00 0.00 C ATOM 448 O PHE A 31 22.574 -12.131 -6.617 1.00 0.00 O ATOM 449 CB PHE A 31 25.507 -11.415 -8.018 1.00 0.00 C ATOM 450 CG PHE A 31 26.615 -12.037 -8.832 1.00 0.00 C ATOM 451 CD1 PHE A 31 27.848 -12.329 -8.234 1.00 0.00 C ATOM 452 CD2 PHE A 31 26.414 -12.311 -10.189 1.00 0.00 C ATOM 453 CE1 PHE A 31 28.878 -12.897 -8.995 1.00 0.00 C ATOM 454 CE2 PHE A 31 27.443 -12.879 -10.949 1.00 0.00 C ATOM 455 CZ PHE A 31 28.675 -13.172 -10.352 1.00 0.00 C ATOM 0 H PHE A 31 23.530 -13.563 -8.236 1.00 0.00 H new ATOM 0 HA PHE A 31 25.629 -12.762 -6.292 1.00 0.00 H new ATOM 0 HB2 PHE A 31 24.728 -11.037 -8.680 1.00 0.00 H new ATOM 0 HB3 PHE A 31 25.892 -10.562 -7.459 1.00 0.00 H new ATOM 0 HD1 PHE A 31 28.004 -12.116 -7.187 1.00 0.00 H new ATOM 0 HD2 PHE A 31 25.464 -12.084 -10.650 1.00 0.00 H new ATOM 0 HE1 PHE A 31 29.828 -13.123 -8.534 1.00 0.00 H new ATOM 0 HE2 PHE A 31 27.287 -13.091 -11.996 1.00 0.00 H new ATOM 0 HZ PHE A 31 29.469 -13.610 -10.939 1.00 0.00 H new ATOM 465 N LYS A 32 23.982 -10.974 -5.385 1.00 0.00 N ATOM 466 CA LYS A 32 22.886 -10.306 -4.625 1.00 0.00 C ATOM 467 C LYS A 32 23.184 -8.807 -4.542 1.00 0.00 C ATOM 468 O LYS A 32 24.307 -8.392 -4.712 1.00 0.00 O ATOM 469 CB LYS A 32 22.924 -10.930 -3.231 1.00 0.00 C ATOM 470 CG LYS A 32 22.750 -12.446 -3.339 1.00 0.00 C ATOM 471 CD LYS A 32 22.672 -13.048 -1.934 1.00 0.00 C ATOM 472 CE LYS A 32 22.309 -14.532 -2.032 1.00 0.00 C ATOM 473 NZ LYS A 32 22.188 -14.990 -0.619 1.00 0.00 N ATOM 0 H LYS A 32 24.924 -10.698 -5.108 1.00 0.00 H new ATOM 0 HA LYS A 32 21.910 -10.432 -5.093 1.00 0.00 H new ATOM 0 HB2 LYS A 32 23.871 -10.697 -2.744 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.134 -10.507 -2.611 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.844 -12.681 -3.898 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.585 -12.881 -3.888 1.00 0.00 H new ATOM 0 HD2 LYS A 32 23.627 -12.930 -1.423 1.00 0.00 H new ATOM 0 HD3 LYS A 32 21.926 -12.519 -1.341 1.00 0.00 H new ATOM 0 HE2 LYS A 32 21.375 -14.675 -2.575 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.077 -15.093 -2.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 22.380 -16.011 -0.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 22.874 -14.478 -0.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 21.225 -14.801 -0.274 1.00 0.00 H new ATOM 487 N CYS A 33 22.204 -7.989 -4.281 1.00 0.00 N ATOM 488 CA CYS A 33 22.480 -6.524 -4.195 1.00 0.00 C ATOM 489 C CYS A 33 22.836 -6.133 -2.758 1.00 0.00 C ATOM 490 O CYS A 33 22.054 -6.313 -1.848 1.00 0.00 O ATOM 491 CB CYS A 33 21.187 -5.839 -4.634 1.00 0.00 C ATOM 492 SG CYS A 33 21.579 -4.214 -5.324 1.00 0.00 S ATOM 0 H CYS A 33 21.234 -8.264 -4.125 1.00 0.00 H new ATOM 0 HA CYS A 33 23.323 -6.231 -4.821 1.00 0.00 H new ATOM 0 HB2 CYS A 33 20.673 -6.448 -5.377 1.00 0.00 H new ATOM 0 HB3 CYS A 33 20.511 -5.734 -3.785 1.00 0.00 H new ATOM 497 N CYS A 34 24.011 -5.598 -2.549 1.00 0.00 N ATOM 498 CA CYS A 34 24.412 -5.199 -1.169 1.00 0.00 C ATOM 499 C CYS A 34 25.224 -3.902 -1.208 1.00 0.00 C ATOM 500 O CYS A 34 26.022 -3.685 -2.100 1.00 0.00 O ATOM 501 CB CYS A 34 25.271 -6.356 -0.655 1.00 0.00 C ATOM 502 SG CYS A 34 24.273 -7.865 -0.606 1.00 0.00 S ATOM 0 H CYS A 34 24.708 -5.421 -3.273 1.00 0.00 H new ATOM 0 HA CYS A 34 23.551 -5.014 -0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.135 -6.499 -1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 34 25.653 -6.126 0.340 1.00 0.00 H new ATOM 507 N LYS A 35 25.030 -3.040 -0.250 1.00 0.00 N ATOM 508 CA LYS A 35 25.794 -1.761 -0.235 1.00 0.00 C ATOM 509 C LYS A 35 26.209 -1.412 1.197 1.00 0.00 C ATOM 510 O LYS A 35 27.151 -2.016 1.682 1.00 0.00 O ATOM 511 CB LYS A 35 24.828 -0.711 -0.785 1.00 0.00 C ATOM 512 CG LYS A 35 25.565 0.622 -0.937 1.00 0.00 C ATOM 513 CD LYS A 35 24.637 1.648 -1.589 1.00 0.00 C ATOM 514 CE LYS A 35 25.350 2.997 -1.673 1.00 0.00 C ATOM 515 NZ LYS A 35 24.458 3.847 -2.510 1.00 0.00 N ATOM 516 OXT LYS A 35 25.577 -0.549 1.782 1.00 0.00 O ATOM 0 H LYS A 35 24.376 -3.165 0.523 1.00 0.00 H new ATOM 0 HA LYS A 35 26.708 -1.820 -0.826 1.00 0.00 H new ATOM 0 HB2 LYS A 35 24.432 -1.033 -1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 35 23.977 -0.595 -0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 35 25.893 0.981 0.038 1.00 0.00 H new ATOM 0 HG3 LYS A 35 26.460 0.488 -1.545 1.00 0.00 H new ATOM 0 HD2 LYS A 35 24.350 1.313 -2.586 1.00 0.00 H new ATOM 0 HD3 LYS A 35 23.719 1.745 -1.009 1.00 0.00 H new ATOM 0 HE2 LYS A 35 25.495 3.430 -0.683 1.00 0.00 H new ATOM 0 HE3 LYS A 35 26.337 2.895 -2.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 24.878 4.792 -2.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 24.344 3.412 -3.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 23.528 3.931 -2.052 1.00 0.00 H new