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 Single : A 9 ASN : amide:sc=-0.00471 K(o=-0.0047,f=-1.8!) USER MOD Single : A 14 GLN : amide:sc= -1.16 K(o=-1.2,f=-5!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 32:sc= 0.945 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -166:sc=-0.00663 (180deg=-0.278) USER MOD Single : A 35 LYS NZ :NH3+ -119:sc= -0.143 (180deg=-1.17) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 6 20.062 -3.081 -9.072 1.00 0.00 N ATOM 74 CA CYS A 6 20.575 -2.273 -7.928 1.00 0.00 C ATOM 75 C CYS A 6 21.789 -1.452 -8.371 1.00 0.00 C ATOM 76 O CYS A 6 22.106 -0.433 -7.790 1.00 0.00 O ATOM 77 CB CYS A 6 20.972 -3.295 -6.860 1.00 0.00 C ATOM 78 SG CYS A 6 19.529 -4.286 -6.403 1.00 0.00 S ATOM 0 HA CYS A 6 19.833 -1.568 -7.553 1.00 0.00 H new ATOM 0 HB2 CYS A 6 21.765 -3.941 -7.237 1.00 0.00 H new ATOM 0 HB3 CYS A 6 21.368 -2.784 -5.982 1.00 0.00 H new ATOM 83 N ILE A 7 22.468 -1.887 -9.399 1.00 0.00 N ATOM 84 CA ILE A 7 23.658 -1.127 -9.883 1.00 0.00 C ATOM 85 C ILE A 7 23.245 0.290 -10.283 1.00 0.00 C ATOM 86 O ILE A 7 23.948 1.248 -10.030 1.00 0.00 O ATOM 87 CB ILE A 7 24.158 -1.905 -11.101 1.00 0.00 C ATOM 88 CG1 ILE A 7 25.525 -1.366 -11.526 1.00 0.00 C ATOM 89 CG2 ILE A 7 23.164 -1.743 -12.253 1.00 0.00 C ATOM 90 CD1 ILE A 7 26.037 -2.161 -12.730 1.00 0.00 C ATOM 0 H ILE A 7 22.251 -2.734 -9.924 1.00 0.00 H new ATOM 0 HA ILE A 7 24.429 -1.032 -9.119 1.00 0.00 H new ATOM 0 HB ILE A 7 24.248 -2.961 -10.845 1.00 0.00 H new ATOM 0 HG12 ILE A 7 25.447 -0.309 -11.781 1.00 0.00 H new ATOM 0 HG13 ILE A 7 26.231 -1.443 -10.699 1.00 0.00 H new ATOM 0 HG21 ILE A 7 23.520 -2.297 -13.121 1.00 0.00 H new ATOM 0 HG22 ILE A 7 22.190 -2.129 -11.950 1.00 0.00 H new ATOM 0 HG23 ILE A 7 23.073 -0.687 -12.509 1.00 0.00 H new ATOM 0 HD11 ILE A 7 27.011 -1.776 -13.032 1.00 0.00 H new ATOM 0 HD12 ILE A 7 26.130 -3.213 -12.459 1.00 0.00 H new ATOM 0 HD13 ILE A 7 25.335 -2.061 -13.557 1.00 0.00 H new ATOM 102 N ARG A 8 22.106 0.430 -10.903 1.00 0.00 N ATOM 103 CA ARG A 8 21.644 1.785 -11.317 1.00 0.00 C ATOM 104 C ARG A 8 21.577 2.707 -10.100 1.00 0.00 C ATOM 105 O ARG A 8 21.913 3.873 -10.169 1.00 0.00 O ATOM 106 CB ARG A 8 20.248 1.564 -11.900 1.00 0.00 C ATOM 107 CG ARG A 8 19.759 2.852 -12.565 1.00 0.00 C ATOM 108 CD ARG A 8 18.392 2.605 -13.205 1.00 0.00 C ATOM 109 NE ARG A 8 18.692 1.933 -14.500 1.00 0.00 N ATOM 110 CZ ARG A 8 18.857 0.639 -14.541 1.00 0.00 C ATOM 111 NH1 ARG A 8 20.014 0.141 -14.885 1.00 0.00 N ATOM 112 NH2 ARG A 8 17.868 -0.156 -14.236 1.00 0.00 N ATOM 0 H ARG A 8 21.475 -0.335 -11.141 1.00 0.00 H new ATOM 0 HA ARG A 8 22.316 2.253 -12.037 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.271 0.753 -12.628 1.00 0.00 H new ATOM 0 HB3 ARG A 8 19.557 1.265 -11.112 1.00 0.00 H new ATOM 0 HG2 ARG A 8 19.688 3.651 -11.827 1.00 0.00 H new ATOM 0 HG3 ARG A 8 20.473 3.178 -13.321 1.00 0.00 H new ATOM 0 HD2 ARG A 8 17.766 1.978 -12.570 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.854 3.540 -13.360 1.00 0.00 H new ATOM 0 HE ARG A 8 18.768 2.484 -15.355 1.00 0.00 H new ATOM 0 HH11 ARG A 8 20.787 0.763 -15.121 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.145 -0.870 -14.918 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.965 0.234 -13.965 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.998 -1.167 -14.268 1.00 0.00 H new ATOM 126 N ASN A 9 21.151 2.189 -8.983 1.00 0.00 N ATOM 127 CA ASN A 9 21.065 3.029 -7.755 1.00 0.00 C ATOM 128 C ASN A 9 22.471 3.380 -7.264 1.00 0.00 C ATOM 129 O ASN A 9 22.684 4.401 -6.639 1.00 0.00 O ATOM 130 CB ASN A 9 20.333 2.162 -6.731 1.00 0.00 C ATOM 131 CG ASN A 9 18.885 1.960 -7.182 1.00 0.00 C ATOM 132 OD1 ASN A 9 18.423 2.615 -8.095 1.00 0.00 O ATOM 133 ND2 ASN A 9 18.142 1.072 -6.578 1.00 0.00 N ATOM 0 H ASN A 9 20.858 1.219 -8.866 1.00 0.00 H new ATOM 0 HA ASN A 9 20.545 3.971 -7.929 1.00 0.00 H new ATOM 0 HB2 ASN A 9 20.832 1.198 -6.630 1.00 0.00 H new ATOM 0 HB3 ASN A 9 20.358 2.638 -5.751 1.00 0.00 H new ATOM 0 HD21 ASN A 9 17.176 0.930 -6.873 1.00 0.00 H new ATOM 0 HD22 ASN A 9 18.528 0.521 -5.811 1.00 0.00 H new ATOM 140 N GLY A 10 23.433 2.544 -7.546 1.00 0.00 N ATOM 141 CA GLY A 10 24.827 2.834 -7.100 1.00 0.00 C ATOM 142 C GLY A 10 25.319 1.714 -6.180 1.00 0.00 C ATOM 143 O GLY A 10 26.368 1.812 -5.575 1.00 0.00 O ATOM 0 H GLY A 10 23.315 1.674 -8.065 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.485 2.922 -7.965 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.860 3.789 -6.576 1.00 0.00 H new ATOM 147 N GLY A 11 24.574 0.649 -6.070 1.00 0.00 N ATOM 148 CA GLY A 11 25.005 -0.472 -5.190 1.00 0.00 C ATOM 149 C GLY A 11 25.872 -1.447 -5.990 1.00 0.00 C ATOM 150 O GLY A 11 26.148 -1.235 -7.155 1.00 0.00 O ATOM 0 H GLY A 11 23.686 0.507 -6.551 1.00 0.00 H new ATOM 0 HA2 GLY A 11 25.565 -0.085 -4.339 1.00 0.00 H new ATOM 0 HA3 GLY A 11 24.133 -0.989 -4.789 1.00 0.00 H new ATOM 154 N ILE A 12 26.301 -2.514 -5.375 1.00 0.00 N ATOM 155 CA ILE A 12 27.148 -3.508 -6.098 1.00 0.00 C ATOM 156 C ILE A 12 26.615 -4.920 -5.851 1.00 0.00 C ATOM 157 O ILE A 12 25.874 -5.156 -4.916 1.00 0.00 O ATOM 158 CB ILE A 12 28.546 -3.346 -5.500 1.00 0.00 C ATOM 159 CG1 ILE A 12 28.514 -3.727 -4.019 1.00 0.00 C ATOM 160 CG2 ILE A 12 28.993 -1.890 -5.640 1.00 0.00 C ATOM 161 CD1 ILE A 12 29.939 -3.743 -3.463 1.00 0.00 C ATOM 0 H ILE A 12 26.102 -2.742 -4.401 1.00 0.00 H new ATOM 0 HA ILE A 12 27.150 -3.350 -7.177 1.00 0.00 H new ATOM 0 HB ILE A 12 29.245 -3.995 -6.028 1.00 0.00 H new ATOM 0 HG12 ILE A 12 27.904 -3.015 -3.463 1.00 0.00 H new ATOM 0 HG13 ILE A 12 28.053 -4.707 -3.895 1.00 0.00 H new ATOM 0 HG21 ILE A 12 29.989 -1.773 -5.214 1.00 0.00 H new ATOM 0 HG22 ILE A 12 29.015 -1.616 -6.695 1.00 0.00 H new ATOM 0 HG23 ILE A 12 28.294 -1.242 -5.111 1.00 0.00 H new ATOM 0 HD11 ILE A 12 29.915 -4.015 -2.408 1.00 0.00 H new ATOM 0 HD12 ILE A 12 30.535 -4.472 -4.012 1.00 0.00 H new ATOM 0 HD13 ILE A 12 30.384 -2.754 -3.573 1.00 0.00 H new ATOM 173 N CYS A 13 26.978 -5.865 -6.675 1.00 0.00 N ATOM 174 CA CYS A 13 26.473 -7.252 -6.467 1.00 0.00 C ATOM 175 C CYS A 13 27.622 -8.192 -6.092 1.00 0.00 C ATOM 176 O CYS A 13 28.766 -7.967 -6.433 1.00 0.00 O ATOM 177 CB CYS A 13 25.848 -7.689 -7.799 1.00 0.00 C ATOM 178 SG CYS A 13 25.001 -6.295 -8.593 1.00 0.00 S ATOM 0 H CYS A 13 27.597 -5.739 -7.476 1.00 0.00 H new ATOM 0 HA CYS A 13 25.747 -7.286 -5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.623 -8.076 -8.461 1.00 0.00 H new ATOM 0 HB3 CYS A 13 25.141 -8.501 -7.627 1.00 0.00 H new ATOM 183 N GLN A 14 27.313 -9.250 -5.399 1.00 0.00 N ATOM 184 CA GLN A 14 28.362 -10.230 -4.993 1.00 0.00 C ATOM 185 C GLN A 14 27.744 -11.625 -4.863 1.00 0.00 C ATOM 186 O GLN A 14 26.556 -11.768 -4.648 1.00 0.00 O ATOM 187 CB GLN A 14 28.868 -9.738 -3.636 1.00 0.00 C ATOM 188 CG GLN A 14 30.066 -10.586 -3.201 1.00 0.00 C ATOM 189 CD GLN A 14 31.290 -10.213 -4.041 1.00 0.00 C ATOM 190 OE1 GLN A 14 31.163 -9.604 -5.085 1.00 0.00 O ATOM 191 NE2 GLN A 14 32.480 -10.554 -3.625 1.00 0.00 N ATOM 0 H GLN A 14 26.368 -9.482 -5.092 1.00 0.00 H new ATOM 0 HA GLN A 14 29.170 -10.300 -5.722 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.156 -8.689 -3.702 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.073 -9.804 -2.893 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.275 -10.424 -2.144 1.00 0.00 H new ATOM 0 HG3 GLN A 14 29.838 -11.645 -3.322 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.587 -11.065 -2.749 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.303 -10.309 -4.176 1.00 0.00 H new ATOM 200 N TYR A 15 28.535 -12.656 -4.994 1.00 0.00 N ATOM 201 CA TYR A 15 27.982 -14.037 -4.882 1.00 0.00 C ATOM 202 C TYR A 15 27.238 -14.213 -3.557 1.00 0.00 C ATOM 203 O TYR A 15 26.173 -14.796 -3.503 1.00 0.00 O ATOM 204 CB TYR A 15 29.200 -14.960 -4.939 1.00 0.00 C ATOM 205 CG TYR A 15 29.811 -14.904 -6.319 1.00 0.00 C ATOM 206 CD1 TYR A 15 29.073 -15.329 -7.431 1.00 0.00 C ATOM 207 CD2 TYR A 15 31.117 -14.429 -6.486 1.00 0.00 C ATOM 208 CE1 TYR A 15 29.641 -15.279 -8.709 1.00 0.00 C ATOM 209 CE2 TYR A 15 31.686 -14.380 -7.765 1.00 0.00 C ATOM 210 CZ TYR A 15 30.948 -14.805 -8.876 1.00 0.00 C ATOM 211 OH TYR A 15 31.508 -14.756 -10.137 1.00 0.00 O ATOM 0 H TYR A 15 29.538 -12.602 -5.173 1.00 0.00 H new ATOM 0 HA TYR A 15 27.266 -14.255 -5.675 1.00 0.00 H new ATOM 0 HB2 TYR A 15 29.934 -14.657 -4.192 1.00 0.00 H new ATOM 0 HB3 TYR A 15 28.906 -15.982 -4.701 1.00 0.00 H new ATOM 0 HD1 TYR A 15 28.065 -15.695 -7.302 1.00 0.00 H new ATOM 0 HD2 TYR A 15 31.686 -14.100 -5.629 1.00 0.00 H new ATOM 0 HE1 TYR A 15 29.071 -15.606 -9.566 1.00 0.00 H new ATOM 0 HE2 TYR A 15 32.694 -14.014 -7.894 1.00 0.00 H new ATOM 0 HH TYR A 15 32.420 -14.401 -10.077 1.00 0.00 H new ATOM 221 N ARG A 16 27.791 -13.714 -2.487 1.00 0.00 N ATOM 222 CA ARG A 16 27.115 -13.855 -1.164 1.00 0.00 C ATOM 223 C ARG A 16 27.350 -12.607 -0.309 1.00 0.00 C ATOM 224 O ARG A 16 28.322 -11.899 -0.479 1.00 0.00 O ATOM 225 CB ARG A 16 27.765 -15.076 -0.512 1.00 0.00 C ATOM 226 CG ARG A 16 27.506 -16.315 -1.370 1.00 0.00 C ATOM 227 CD ARG A 16 26.006 -16.615 -1.388 1.00 0.00 C ATOM 228 NE ARG A 16 25.860 -17.781 -2.304 1.00 0.00 N ATOM 229 CZ ARG A 16 25.713 -17.588 -3.586 1.00 0.00 C ATOM 230 NH1 ARG A 16 26.747 -17.659 -4.378 1.00 0.00 N ATOM 231 NH2 ARG A 16 24.532 -17.325 -4.076 1.00 0.00 N ATOM 0 H ARG A 16 28.680 -13.215 -2.470 1.00 0.00 H new ATOM 0 HA ARG A 16 26.036 -13.971 -1.267 1.00 0.00 H new ATOM 0 HB2 ARG A 16 28.837 -14.915 -0.403 1.00 0.00 H new ATOM 0 HB3 ARG A 16 27.361 -15.224 0.490 1.00 0.00 H new ATOM 0 HG2 ARG A 16 27.867 -16.150 -2.385 1.00 0.00 H new ATOM 0 HG3 ARG A 16 28.054 -17.168 -0.971 1.00 0.00 H new ATOM 0 HD2 ARG A 16 25.638 -16.849 -0.389 1.00 0.00 H new ATOM 0 HD3 ARG A 16 25.436 -15.758 -1.746 1.00 0.00 H new ATOM 0 HE ARG A 16 25.875 -18.729 -1.929 1.00 0.00 H new ATOM 0 HH11 ARG A 16 27.670 -17.865 -3.995 1.00 0.00 H new ATOM 0 HH12 ARG A 16 26.633 -17.508 -5.380 1.00 0.00 H new ATOM 0 HH21 ARG A 16 23.723 -17.270 -3.457 1.00 0.00 H new ATOM 0 HH22 ARG A 16 24.418 -17.174 -5.078 1.00 0.00 H new ATOM 245 N CYS A 17 26.469 -12.339 0.615 1.00 0.00 N ATOM 246 CA CYS A 17 26.641 -11.143 1.489 1.00 0.00 C ATOM 247 C CYS A 17 26.659 -11.568 2.961 1.00 0.00 C ATOM 248 O CYS A 17 25.890 -12.408 3.383 1.00 0.00 O ATOM 249 CB CYS A 17 25.428 -10.259 1.199 1.00 0.00 C ATOM 250 SG CYS A 17 25.514 -9.657 -0.506 1.00 0.00 S ATOM 0 H CYS A 17 25.636 -12.897 0.803 1.00 0.00 H new ATOM 0 HA CYS A 17 27.578 -10.620 1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.508 -10.824 1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.403 -9.418 1.892 1.00 0.00 H new ATOM 255 N ILE A 18 27.532 -10.995 3.744 1.00 0.00 N ATOM 256 CA ILE A 18 27.598 -11.371 5.186 1.00 0.00 C ATOM 257 C ILE A 18 26.911 -10.305 6.046 1.00 0.00 C ATOM 258 O ILE A 18 26.563 -9.241 5.573 1.00 0.00 O ATOM 259 CB ILE A 18 29.090 -11.442 5.510 1.00 0.00 C ATOM 260 CG1 ILE A 18 29.703 -10.042 5.410 1.00 0.00 C ATOM 261 CG2 ILE A 18 29.783 -12.374 4.515 1.00 0.00 C ATOM 262 CD1 ILE A 18 31.118 -10.061 5.992 1.00 0.00 C ATOM 0 H ILE A 18 28.201 -10.284 3.449 1.00 0.00 H new ATOM 0 HA ILE A 18 27.092 -12.315 5.389 1.00 0.00 H new ATOM 0 HB ILE A 18 29.224 -11.825 6.522 1.00 0.00 H new ATOM 0 HG12 ILE A 18 29.731 -9.719 4.369 1.00 0.00 H new ATOM 0 HG13 ILE A 18 29.086 -9.324 5.950 1.00 0.00 H new ATOM 0 HG21 ILE A 18 30.847 -12.425 4.745 1.00 0.00 H new ATOM 0 HG22 ILE A 18 29.348 -13.371 4.586 1.00 0.00 H new ATOM 0 HG23 ILE A 18 29.649 -11.991 3.503 1.00 0.00 H new ATOM 0 HD11 ILE A 18 31.554 -9.065 5.921 1.00 0.00 H new ATOM 0 HD12 ILE A 18 31.077 -10.365 7.038 1.00 0.00 H new ATOM 0 HD13 ILE A 18 31.732 -10.767 5.433 1.00 0.00 H new ATOM 274 N GLY A 19 26.714 -10.583 7.305 1.00 0.00 N ATOM 275 CA GLY A 19 26.050 -9.590 8.196 1.00 0.00 C ATOM 276 C GLY A 19 26.698 -8.216 8.008 1.00 0.00 C ATOM 277 O GLY A 19 26.025 -7.208 7.924 1.00 0.00 O ATOM 0 H GLY A 19 26.985 -11.457 7.756 1.00 0.00 H new ATOM 0 HA2 GLY A 19 24.986 -9.536 7.967 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.137 -9.905 9.236 1.00 0.00 H new ATOM 281 N LEU A 20 28.001 -8.167 7.941 1.00 0.00 N ATOM 282 CA LEU A 20 28.688 -6.857 7.760 1.00 0.00 C ATOM 283 C LEU A 20 28.020 -6.057 6.638 1.00 0.00 C ATOM 284 O LEU A 20 27.742 -4.883 6.782 1.00 0.00 O ATOM 285 CB LEU A 20 30.126 -7.211 7.381 1.00 0.00 C ATOM 286 CG LEU A 20 30.972 -5.938 7.335 1.00 0.00 C ATOM 287 CD1 LEU A 20 31.368 -5.537 8.757 1.00 0.00 C ATOM 288 CD2 LEU A 20 32.233 -6.195 6.508 1.00 0.00 C ATOM 0 H LEU A 20 28.618 -8.977 8.004 1.00 0.00 H new ATOM 0 HA LEU A 20 28.643 -6.242 8.659 1.00 0.00 H new ATOM 0 HB2 LEU A 20 30.542 -7.910 8.106 1.00 0.00 H new ATOM 0 HB3 LEU A 20 30.145 -7.708 6.411 1.00 0.00 H new ATOM 0 HG LEU A 20 30.395 -5.134 6.879 1.00 0.00 H new ATOM 0 HD11 LEU A 20 31.971 -4.630 8.725 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.470 -5.355 9.347 1.00 0.00 H new ATOM 0 HD13 LEU A 20 31.946 -6.340 9.214 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.837 -5.288 6.474 1.00 0.00 H new ATOM 0 HD22 LEU A 20 32.810 -6.999 6.965 1.00 0.00 H new ATOM 0 HD23 LEU A 20 31.951 -6.481 5.495 1.00 0.00 H new ATOM 300 N ARG A 21 27.760 -6.682 5.524 1.00 0.00 N ATOM 301 CA ARG A 21 27.113 -5.955 4.395 1.00 0.00 C ATOM 302 C ARG A 21 25.620 -6.291 4.334 1.00 0.00 C ATOM 303 O ARG A 21 25.234 -7.442 4.315 1.00 0.00 O ATOM 304 CB ARG A 21 27.828 -6.454 3.140 1.00 0.00 C ATOM 305 CG ARG A 21 29.299 -6.039 3.195 1.00 0.00 C ATOM 306 CD ARG A 21 30.021 -6.545 1.944 1.00 0.00 C ATOM 307 NE ARG A 21 31.462 -6.264 2.200 1.00 0.00 N ATOM 308 CZ ARG A 21 32.375 -6.762 1.412 1.00 0.00 C ATOM 309 NH1 ARG A 21 32.804 -6.072 0.391 1.00 0.00 N ATOM 310 NH2 ARG A 21 32.863 -7.949 1.647 1.00 0.00 N ATOM 0 H ARG A 21 27.967 -7.665 5.346 1.00 0.00 H new ATOM 0 HA ARG A 21 27.189 -4.873 4.503 1.00 0.00 H new ATOM 0 HB2 ARG A 21 27.747 -7.539 3.069 1.00 0.00 H new ATOM 0 HB3 ARG A 21 27.355 -6.040 2.250 1.00 0.00 H new ATOM 0 HG2 ARG A 21 29.379 -4.954 3.260 1.00 0.00 H new ATOM 0 HG3 ARG A 21 29.770 -6.447 4.089 1.00 0.00 H new ATOM 0 HD2 ARG A 21 29.846 -7.610 1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 21 29.670 -6.031 1.049 1.00 0.00 H new ATOM 0 HE ARG A 21 31.735 -5.682 2.992 1.00 0.00 H new ATOM 0 HH11 ARG A 21 32.426 -5.143 0.208 1.00 0.00 H new ATOM 0 HH12 ARG A 21 33.518 -6.462 -0.224 1.00 0.00 H new ATOM 0 HH21 ARG A 21 32.531 -8.488 2.447 1.00 0.00 H new ATOM 0 HH22 ARG A 21 33.577 -8.338 1.031 1.00 0.00 H new ATOM 324 N HIS A 22 24.780 -5.294 4.300 1.00 0.00 N ATOM 325 CA HIS A 22 23.314 -5.555 4.236 1.00 0.00 C ATOM 326 C HIS A 22 22.862 -5.676 2.779 1.00 0.00 C ATOM 327 O HIS A 22 23.241 -4.890 1.935 1.00 0.00 O ATOM 328 CB HIS A 22 22.665 -4.339 4.895 1.00 0.00 C ATOM 329 CG HIS A 22 23.151 -4.216 6.312 1.00 0.00 C ATOM 330 ND1 HIS A 22 22.634 -4.987 7.341 1.00 0.00 N ATOM 331 CD2 HIS A 22 24.110 -3.417 6.888 1.00 0.00 C ATOM 332 CE1 HIS A 22 23.277 -4.640 8.471 1.00 0.00 C ATOM 333 NE2 HIS A 22 24.187 -3.687 8.251 1.00 0.00 N ATOM 0 H HIS A 22 25.045 -4.309 4.314 1.00 0.00 H new ATOM 0 HA HIS A 22 23.039 -6.485 4.734 1.00 0.00 H new ATOM 0 HB2 HIS A 22 22.909 -3.436 4.336 1.00 0.00 H new ATOM 0 HB3 HIS A 22 21.580 -4.440 4.879 1.00 0.00 H new ATOM 0 HD2 HIS A 22 24.712 -2.690 6.363 1.00 0.00 H new ATOM 0 HE1 HIS A 22 23.081 -5.079 9.438 1.00 0.00 H new ATOM 0 HE2 HIS A 22 24.805 -3.251 8.935 1.00 0.00 H new ATOM 341 N LYS A 23 22.053 -6.654 2.479 1.00 0.00 N ATOM 342 CA LYS A 23 21.577 -6.818 1.077 1.00 0.00 C ATOM 343 C LYS A 23 20.208 -6.154 0.906 1.00 0.00 C ATOM 344 O LYS A 23 19.237 -6.544 1.524 1.00 0.00 O ATOM 345 CB LYS A 23 21.474 -8.328 0.868 1.00 0.00 C ATOM 346 CG LYS A 23 21.086 -8.617 -0.585 1.00 0.00 C ATOM 347 CD LYS A 23 20.854 -10.119 -0.763 1.00 0.00 C ATOM 348 CE LYS A 23 19.721 -10.573 0.159 1.00 0.00 C ATOM 349 NZ LYS A 23 19.524 -12.015 -0.163 1.00 0.00 N ATOM 0 H LYS A 23 21.702 -7.345 3.142 1.00 0.00 H new ATOM 0 HA LYS A 23 22.247 -6.354 0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.426 -8.804 1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 23 20.731 -8.750 1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 23 20.183 -8.065 -0.848 1.00 0.00 H new ATOM 0 HG3 LYS A 23 21.874 -8.278 -1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 23 20.603 -10.338 -1.801 1.00 0.00 H new ATOM 0 HD3 LYS A 23 21.767 -10.669 -0.533 1.00 0.00 H new ATOM 0 HE2 LYS A 23 19.984 -10.434 1.208 1.00 0.00 H new ATOM 0 HE3 LYS A 23 18.811 -10.000 -0.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 18.761 -12.402 0.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 19.268 -12.115 -1.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 20.405 -12.536 0.023 1.00 0.00 H new ATOM 363 N ILE A 24 20.125 -5.155 0.073 1.00 0.00 N ATOM 364 CA ILE A 24 18.821 -4.466 -0.138 1.00 0.00 C ATOM 365 C ILE A 24 17.903 -5.330 -1.005 1.00 0.00 C ATOM 366 O ILE A 24 16.693 -5.249 -0.923 1.00 0.00 O ATOM 367 CB ILE A 24 19.171 -3.167 -0.865 1.00 0.00 C ATOM 368 CG1 ILE A 24 20.120 -2.333 -0.002 1.00 0.00 C ATOM 369 CG2 ILE A 24 17.892 -2.371 -1.132 1.00 0.00 C ATOM 370 CD1 ILE A 24 19.490 -2.099 1.373 1.00 0.00 C ATOM 0 H ILE A 24 20.904 -4.785 -0.471 1.00 0.00 H new ATOM 0 HA ILE A 24 18.296 -4.281 0.799 1.00 0.00 H new ATOM 0 HB ILE A 24 19.657 -3.403 -1.811 1.00 0.00 H new ATOM 0 HG12 ILE A 24 21.075 -2.847 0.107 1.00 0.00 H new ATOM 0 HG13 ILE A 24 20.325 -1.378 -0.487 1.00 0.00 H new ATOM 0 HG21 ILE A 24 18.141 -1.445 -1.650 1.00 0.00 H new ATOM 0 HG22 ILE A 24 17.218 -2.963 -1.751 1.00 0.00 H new ATOM 0 HG23 ILE A 24 17.405 -2.137 -0.185 1.00 0.00 H new ATOM 0 HD11 ILE A 24 20.167 -1.505 1.987 1.00 0.00 H new ATOM 0 HD12 ILE A 24 18.546 -1.567 1.255 1.00 0.00 H new ATOM 0 HD13 ILE A 24 19.308 -3.058 1.858 1.00 0.00 H new ATOM 382 N GLY A 25 18.471 -6.156 -1.839 1.00 0.00 N ATOM 383 CA GLY A 25 17.638 -7.025 -2.717 1.00 0.00 C ATOM 384 C GLY A 25 18.525 -8.057 -3.401 1.00 0.00 C ATOM 385 O GLY A 25 19.597 -8.385 -2.932 1.00 0.00 O ATOM 0 H GLY A 25 19.479 -6.267 -1.951 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.869 -7.525 -2.128 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.124 -6.420 -3.464 1.00 0.00 H new ATOM 389 N THR A 26 18.089 -8.568 -4.511 1.00 0.00 N ATOM 390 CA THR A 26 18.910 -9.577 -5.237 1.00 0.00 C ATOM 391 C THR A 26 19.340 -9.025 -6.601 1.00 0.00 C ATOM 392 O THR A 26 18.529 -8.804 -7.477 1.00 0.00 O ATOM 393 CB THR A 26 17.995 -10.790 -5.409 1.00 0.00 C ATOM 394 OG1 THR A 26 16.890 -10.433 -6.227 1.00 0.00 O ATOM 395 CG2 THR A 26 17.492 -11.252 -4.041 1.00 0.00 C ATOM 0 H THR A 26 17.199 -8.333 -4.951 1.00 0.00 H new ATOM 0 HA THR A 26 19.822 -9.833 -4.697 1.00 0.00 H new ATOM 0 HB THR A 26 18.550 -11.601 -5.880 1.00 0.00 H new ATOM 0 HG1 THR A 26 17.168 -9.751 -6.874 1.00 0.00 H new ATOM 0 HG21 THR A 26 16.840 -12.117 -4.166 1.00 0.00 H new ATOM 0 HG22 THR A 26 18.341 -11.525 -3.414 1.00 0.00 H new ATOM 0 HG23 THR A 26 16.936 -10.444 -3.566 1.00 0.00 H new ATOM 403 N CYS A 27 20.614 -8.798 -6.780 1.00 0.00 N ATOM 404 CA CYS A 27 21.105 -8.258 -8.082 1.00 0.00 C ATOM 405 C CYS A 27 20.947 -9.311 -9.178 1.00 0.00 C ATOM 406 O CYS A 27 20.758 -8.998 -10.337 1.00 0.00 O ATOM 407 CB CYS A 27 22.584 -7.950 -7.843 1.00 0.00 C ATOM 408 SG CYS A 27 23.270 -7.086 -9.278 1.00 0.00 S ATOM 0 H CYS A 27 21.337 -8.963 -6.080 1.00 0.00 H new ATOM 0 HA CYS A 27 20.550 -7.377 -8.405 1.00 0.00 H new ATOM 0 HB2 CYS A 27 22.697 -7.336 -6.949 1.00 0.00 H new ATOM 0 HB3 CYS A 27 23.134 -8.875 -7.667 1.00 0.00 H new ATOM 413 N GLY A 28 21.024 -10.559 -8.815 1.00 0.00 N ATOM 414 CA GLY A 28 20.879 -11.644 -9.824 1.00 0.00 C ATOM 415 C GLY A 28 20.932 -12.995 -9.111 1.00 0.00 C ATOM 416 O GLY A 28 20.782 -13.076 -7.908 1.00 0.00 O ATOM 0 H GLY A 28 21.182 -10.876 -7.859 1.00 0.00 H new ATOM 0 HA2 GLY A 28 19.935 -11.537 -10.359 1.00 0.00 H new ATOM 0 HA3 GLY A 28 21.675 -11.578 -10.565 1.00 0.00 H new ATOM 420 N SER A 29 21.149 -14.057 -9.835 1.00 0.00 N ATOM 421 CA SER A 29 21.216 -15.390 -9.180 1.00 0.00 C ATOM 422 C SER A 29 22.643 -15.670 -8.705 1.00 0.00 C ATOM 423 O SER A 29 22.840 -16.150 -7.606 1.00 0.00 O ATOM 424 CB SER A 29 20.783 -16.393 -10.252 1.00 0.00 C ATOM 425 OG SER A 29 19.365 -16.475 -10.274 1.00 0.00 O ATOM 0 H SER A 29 21.282 -14.059 -10.846 1.00 0.00 H new ATOM 0 HA SER A 29 20.575 -15.452 -8.300 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.156 -16.083 -11.228 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.212 -17.373 -10.044 1.00 0.00 H new ATOM 0 HG SER A 29 19.085 -17.115 -10.961 1.00 0.00 H new ATOM 431 N PRO A 30 23.599 -15.349 -9.538 1.00 0.00 N ATOM 432 CA PRO A 30 25.007 -15.561 -9.167 1.00 0.00 C ATOM 433 C PRO A 30 25.489 -14.402 -8.292 1.00 0.00 C ATOM 434 O PRO A 30 26.655 -14.300 -7.968 1.00 0.00 O ATOM 435 CB PRO A 30 25.736 -15.576 -10.504 1.00 0.00 C ATOM 436 CG PRO A 30 24.870 -14.786 -11.440 1.00 0.00 C ATOM 437 CD PRO A 30 23.467 -14.773 -10.881 1.00 0.00 C ATOM 0 HA PRO A 30 25.174 -16.474 -8.595 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.727 -15.131 -10.416 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.875 -16.595 -10.864 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.249 -13.769 -11.542 1.00 0.00 H new ATOM 0 HG3 PRO A 30 24.879 -15.231 -12.435 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.066 -13.760 -10.840 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.788 -15.360 -11.499 1.00 0.00 H new ATOM 445 N PHE A 31 24.597 -13.526 -7.905 1.00 0.00 N ATOM 446 CA PHE A 31 25.009 -12.373 -7.050 1.00 0.00 C ATOM 447 C PHE A 31 23.813 -11.834 -6.258 1.00 0.00 C ATOM 448 O PHE A 31 22.692 -12.274 -6.422 1.00 0.00 O ATOM 449 CB PHE A 31 25.510 -11.301 -8.024 1.00 0.00 C ATOM 450 CG PHE A 31 26.663 -11.841 -8.835 1.00 0.00 C ATOM 451 CD1 PHE A 31 27.902 -12.072 -8.224 1.00 0.00 C ATOM 452 CD2 PHE A 31 26.494 -12.103 -10.199 1.00 0.00 C ATOM 453 CE1 PHE A 31 28.971 -12.568 -8.978 1.00 0.00 C ATOM 454 CE2 PHE A 31 27.564 -12.598 -10.953 1.00 0.00 C ATOM 455 CZ PHE A 31 28.802 -12.832 -10.344 1.00 0.00 C ATOM 0 H PHE A 31 23.606 -13.559 -8.143 1.00 0.00 H new ATOM 0 HA PHE A 31 25.771 -12.665 -6.328 1.00 0.00 H new ATOM 0 HB2 PHE A 31 24.701 -10.993 -8.686 1.00 0.00 H new ATOM 0 HB3 PHE A 31 25.825 -10.415 -7.473 1.00 0.00 H new ATOM 0 HD1 PHE A 31 28.032 -11.867 -7.172 1.00 0.00 H new ATOM 0 HD2 PHE A 31 25.539 -11.923 -10.670 1.00 0.00 H new ATOM 0 HE1 PHE A 31 29.926 -12.747 -8.507 1.00 0.00 H new ATOM 0 HE2 PHE A 31 27.434 -12.800 -12.006 1.00 0.00 H new ATOM 0 HZ PHE A 31 29.627 -13.216 -10.926 1.00 0.00 H new ATOM 465 N LYS A 32 24.049 -10.871 -5.410 1.00 0.00 N ATOM 466 CA LYS A 32 22.941 -10.275 -4.610 1.00 0.00 C ATOM 467 C LYS A 32 23.152 -8.763 -4.497 1.00 0.00 C ATOM 468 O LYS A 32 24.255 -8.274 -4.625 1.00 0.00 O ATOM 469 CB LYS A 32 23.032 -10.929 -3.230 1.00 0.00 C ATOM 470 CG LYS A 32 22.815 -12.438 -3.355 1.00 0.00 C ATOM 471 CD LYS A 32 23.002 -13.089 -1.982 1.00 0.00 C ATOM 472 CE LYS A 32 22.640 -14.574 -2.062 1.00 0.00 C ATOM 473 NZ LYS A 32 23.021 -15.128 -0.732 1.00 0.00 N ATOM 0 H LYS A 32 24.970 -10.468 -5.235 1.00 0.00 H new ATOM 0 HA LYS A 32 21.965 -10.442 -5.066 1.00 0.00 H new ATOM 0 HB2 LYS A 32 24.007 -10.728 -2.786 1.00 0.00 H new ATOM 0 HB3 LYS A 32 22.284 -10.499 -2.564 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.814 -12.643 -3.735 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.520 -12.861 -4.070 1.00 0.00 H new ATOM 0 HD2 LYS A 32 24.034 -12.974 -1.652 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.374 -12.591 -1.244 1.00 0.00 H new ATOM 0 HE2 LYS A 32 21.577 -14.712 -2.259 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.181 -15.071 -2.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 23.031 -16.167 -0.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 23.967 -14.784 -0.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 22.331 -14.820 -0.017 1.00 0.00 H new ATOM 487 N CYS A 33 22.110 -8.017 -4.255 1.00 0.00 N ATOM 488 CA CYS A 33 22.269 -6.537 -4.136 1.00 0.00 C ATOM 489 C CYS A 33 22.866 -6.186 -2.771 1.00 0.00 C ATOM 490 O CYS A 33 22.210 -6.282 -1.752 1.00 0.00 O ATOM 491 CB CYS A 33 20.855 -5.970 -4.268 1.00 0.00 C ATOM 492 SG CYS A 33 20.298 -6.106 -5.984 1.00 0.00 S ATOM 0 H CYS A 33 21.159 -8.364 -4.135 1.00 0.00 H new ATOM 0 HA CYS A 33 22.938 -6.129 -4.893 1.00 0.00 H new ATOM 0 HB2 CYS A 33 20.174 -6.511 -3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 33 20.841 -4.927 -3.953 1.00 0.00 H new ATOM 497 N CYS A 34 24.107 -5.783 -2.740 1.00 0.00 N ATOM 498 CA CYS A 34 24.741 -5.433 -1.435 1.00 0.00 C ATOM 499 C CYS A 34 25.671 -4.230 -1.602 1.00 0.00 C ATOM 500 O CYS A 34 26.430 -4.144 -2.547 1.00 0.00 O ATOM 501 CB CYS A 34 25.537 -6.676 -1.037 1.00 0.00 C ATOM 502 SG CYS A 34 24.396 -7.975 -0.497 1.00 0.00 S ATOM 0 H CYS A 34 24.708 -5.681 -3.558 1.00 0.00 H new ATOM 0 HA CYS A 34 24.005 -5.160 -0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.131 -7.026 -1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.235 -6.433 -0.235 1.00 0.00 H new ATOM 507 N LYS A 35 25.618 -3.298 -0.689 1.00 0.00 N ATOM 508 CA LYS A 35 26.499 -2.101 -0.794 1.00 0.00 C ATOM 509 C LYS A 35 27.602 -2.164 0.266 1.00 0.00 C ATOM 510 O LYS A 35 28.522 -2.945 0.090 1.00 0.00 O ATOM 511 CB LYS A 35 25.578 -0.907 -0.538 1.00 0.00 C ATOM 512 CG LYS A 35 24.519 -0.831 -1.639 1.00 0.00 C ATOM 513 CD LYS A 35 23.686 0.439 -1.457 1.00 0.00 C ATOM 514 CE LYS A 35 22.797 0.646 -2.684 1.00 0.00 C ATOM 515 NZ LYS A 35 21.776 -0.436 -2.602 1.00 0.00 N ATOM 516 OXT LYS A 35 27.509 -1.427 1.235 1.00 0.00 O ATOM 0 H LYS A 35 25.003 -3.314 0.124 1.00 0.00 H new ATOM 0 HA LYS A 35 26.992 -2.034 -1.764 1.00 0.00 H new ATOM 0 HB2 LYS A 35 25.098 -1.007 0.436 1.00 0.00 H new ATOM 0 HB3 LYS A 35 26.159 0.015 -0.514 1.00 0.00 H new ATOM 0 HG2 LYS A 35 24.997 -0.828 -2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 35 23.875 -1.710 -1.601 1.00 0.00 H new ATOM 0 HD2 LYS A 35 23.073 0.359 -0.560 1.00 0.00 H new ATOM 0 HD3 LYS A 35 24.341 1.300 -1.320 1.00 0.00 H new ATOM 0 HE2 LYS A 35 22.331 1.631 -2.673 1.00 0.00 H new ATOM 0 HE3 LYS A 35 23.374 0.577 -3.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 21.849 -1.046 -3.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 21.939 -1.003 -1.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 20.826 -0.015 -2.562 1.00 0.00 H new