USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 232 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 12 TYR OH : rot -170:sc= 1.58 USER MOD Set 1.2: A 26 CYS SG : rot 59:sc= 2.01 USER MOD Single : A 7 THR OG1 : rot -40:sc= -0.0152 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 95:sc= 0.171 USER MOD Single : A 17 LYS NZ :NH3+ -156:sc= -0.0466 (180deg=-0.96) USER MOD Single : A 18 GLN : amide:sc= -3.62! C(o=-3.6!,f=-3.9!) USER MOD Single : A 21 SER OG : rot 180:sc= -1.04! USER MOD Single : A 22 LYS NZ :NH3+ 141:sc= -0.405 (180deg=-2.17!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.634! C(o=-0.63!,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 5.812 4.601 0.124 1.00 0.00 N ATOM 90 CA THR A 7 6.353 3.220 -0.013 1.00 0.00 C ATOM 91 C THR A 7 5.204 2.209 -0.064 1.00 0.00 C ATOM 92 O THR A 7 4.080 2.514 0.281 1.00 0.00 O ATOM 93 CB THR A 7 7.207 2.996 1.236 1.00 0.00 C ATOM 94 OG1 THR A 7 6.363 2.868 2.370 1.00 0.00 O ATOM 95 CG2 THR A 7 8.153 4.182 1.432 1.00 0.00 C ATOM 0 HA THR A 7 6.933 3.094 -0.927 1.00 0.00 H new ATOM 0 HB THR A 7 7.793 2.085 1.115 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.626 3.510 2.303 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.760 4.020 2.323 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.803 4.277 0.562 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.571 5.096 1.551 1.00 0.00 H new ATOM 103 N GLY A 8 5.476 1.007 -0.491 1.00 0.00 N ATOM 104 CA GLY A 8 4.399 -0.019 -0.559 1.00 0.00 C ATOM 105 C GLY A 8 4.005 -0.435 0.857 1.00 0.00 C ATOM 106 O GLY A 8 3.018 -1.113 1.066 1.00 0.00 O ATOM 0 H GLY A 8 6.397 0.691 -0.795 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.533 0.381 -1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.743 -0.886 -1.122 1.00 0.00 H new ATOM 110 N ALA A 9 4.770 -0.035 1.836 1.00 0.00 N ATOM 111 CA ALA A 9 4.440 -0.408 3.240 1.00 0.00 C ATOM 112 C ALA A 9 3.270 0.433 3.755 1.00 0.00 C ATOM 113 O ALA A 9 2.350 -0.076 4.364 1.00 0.00 O ATOM 114 CB ALA A 9 5.708 -0.104 4.038 1.00 0.00 C ATOM 0 H ALA A 9 5.609 0.534 1.724 1.00 0.00 H new ATOM 0 HA ALA A 9 4.141 -1.452 3.328 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.546 -0.353 5.087 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.535 -0.698 3.648 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.949 0.955 3.949 1.00 0.00 H new ATOM 120 N GLU A 10 3.295 1.718 3.520 1.00 0.00 N ATOM 121 CA GLU A 10 2.181 2.583 4.005 1.00 0.00 C ATOM 122 C GLU A 10 0.955 2.442 3.092 1.00 0.00 C ATOM 123 O GLU A 10 -0.171 2.586 3.522 1.00 0.00 O ATOM 124 CB GLU A 10 2.748 4.013 3.984 1.00 0.00 C ATOM 125 CG GLU A 10 2.404 4.722 2.668 1.00 0.00 C ATOM 126 CD GLU A 10 2.832 6.188 2.757 1.00 0.00 C ATOM 127 OE1 GLU A 10 4.024 6.440 2.683 1.00 0.00 O ATOM 128 OE2 GLU A 10 1.963 7.032 2.894 1.00 0.00 O ATOM 0 H GLU A 10 4.036 2.204 3.015 1.00 0.00 H new ATOM 0 HA GLU A 10 1.842 2.307 5.004 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.345 4.580 4.823 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.830 3.981 4.112 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.910 4.233 1.835 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.333 4.655 2.474 1.00 0.00 H new ATOM 135 N CYS A 11 1.168 2.164 1.834 1.00 0.00 N ATOM 136 CA CYS A 11 0.014 2.017 0.899 1.00 0.00 C ATOM 137 C CYS A 11 -0.784 0.755 1.244 1.00 0.00 C ATOM 138 O CYS A 11 -1.992 0.718 1.117 1.00 0.00 O ATOM 139 CB CYS A 11 0.641 1.901 -0.492 1.00 0.00 C ATOM 140 SG CYS A 11 -0.558 2.434 -1.741 1.00 0.00 S ATOM 0 H CYS A 11 2.088 2.033 1.414 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.680 2.856 0.959 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.540 2.515 -0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.946 0.872 -0.681 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.025 2.338 -2.923 1.00 0.00 H new ATOM 145 N TYR A 12 -0.115 -0.276 1.687 1.00 0.00 N ATOM 146 CA TYR A 12 -0.826 -1.538 2.052 1.00 0.00 C ATOM 147 C TYR A 12 -1.944 -1.243 3.062 1.00 0.00 C ATOM 148 O TYR A 12 -2.867 -2.009 3.219 1.00 0.00 O ATOM 149 CB TYR A 12 0.257 -2.429 2.674 1.00 0.00 C ATOM 150 CG TYR A 12 -0.129 -3.886 2.552 1.00 0.00 C ATOM 151 CD1 TYR A 12 -1.275 -4.370 3.193 1.00 0.00 C ATOM 152 CD2 TYR A 12 0.667 -4.756 1.797 1.00 0.00 C ATOM 153 CE1 TYR A 12 -1.626 -5.720 3.076 1.00 0.00 C ATOM 154 CE2 TYR A 12 0.315 -6.106 1.678 1.00 0.00 C ATOM 155 CZ TYR A 12 -0.831 -6.587 2.317 1.00 0.00 C ATOM 156 OH TYR A 12 -1.180 -7.917 2.199 1.00 0.00 O ATOM 0 H TYR A 12 0.897 -0.299 1.813 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.301 -2.015 1.195 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.211 -2.255 2.176 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.393 -2.168 3.724 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.889 -3.702 3.778 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.554 -4.385 1.305 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.510 -6.093 3.571 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.929 -6.775 1.093 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.449 -8.410 1.772 1.00 0.00 H new ATOM 166 N SER A 13 -1.868 -0.140 3.755 1.00 0.00 N ATOM 167 CA SER A 13 -2.931 0.182 4.754 1.00 0.00 C ATOM 168 C SER A 13 -4.188 0.728 4.066 1.00 0.00 C ATOM 169 O SER A 13 -5.291 0.551 4.543 1.00 0.00 O ATOM 170 CB SER A 13 -2.316 1.250 5.655 1.00 0.00 C ATOM 171 OG SER A 13 -0.969 0.904 5.941 1.00 0.00 O ATOM 0 H SER A 13 -1.121 0.550 3.675 1.00 0.00 H new ATOM 0 HA SER A 13 -3.241 -0.703 5.309 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.357 2.223 5.165 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.886 1.334 6.580 1.00 0.00 H new ATOM 0 HG SER A 13 -0.373 1.360 5.311 1.00 0.00 H new ATOM 177 N TRP A 14 -4.034 1.396 2.958 1.00 0.00 N ATOM 178 CA TRP A 14 -5.227 1.958 2.257 1.00 0.00 C ATOM 179 C TRP A 14 -5.938 0.870 1.445 1.00 0.00 C ATOM 180 O TRP A 14 -7.134 0.686 1.548 1.00 0.00 O ATOM 181 CB TRP A 14 -4.664 3.035 1.329 1.00 0.00 C ATOM 182 CG TRP A 14 -5.790 3.733 0.635 1.00 0.00 C ATOM 183 CD1 TRP A 14 -6.749 4.464 1.249 1.00 0.00 C ATOM 184 CD2 TRP A 14 -6.089 3.780 -0.790 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.618 4.955 0.292 1.00 0.00 N ATOM 186 CE2 TRP A 14 -7.253 4.562 -0.980 1.00 0.00 C ATOM 187 CE3 TRP A 14 -5.469 3.225 -1.925 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -7.783 4.785 -2.252 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -6.001 3.448 -3.205 1.00 0.00 C ATOM 190 CH2 TRP A 14 -7.155 4.226 -3.368 1.00 0.00 C ATOM 0 H TRP A 14 -3.138 1.578 2.506 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.963 2.358 2.955 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.075 3.752 1.901 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.994 2.585 0.596 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.824 4.636 2.313 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.430 5.537 0.500 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.579 2.624 -1.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.672 5.386 -2.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.518 3.017 -4.069 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.559 4.393 -4.356 1.00 0.00 H new ATOM 201 N CYS A 15 -5.215 0.153 0.634 1.00 0.00 N ATOM 202 CA CYS A 15 -5.848 -0.915 -0.193 1.00 0.00 C ATOM 203 C CYS A 15 -6.821 -1.760 0.642 1.00 0.00 C ATOM 204 O CYS A 15 -7.827 -2.226 0.147 1.00 0.00 O ATOM 205 CB CYS A 15 -4.680 -1.775 -0.665 1.00 0.00 C ATOM 206 SG CYS A 15 -3.895 -2.528 0.778 1.00 0.00 S ATOM 0 H CYS A 15 -4.209 0.259 0.506 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.429 -0.499 -1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.031 -2.547 -1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.960 -1.167 -1.213 1.00 0.00 H new ATOM 211 N ILE A 16 -6.526 -1.979 1.896 1.00 0.00 N ATOM 212 CA ILE A 16 -7.439 -2.813 2.737 1.00 0.00 C ATOM 213 C ILE A 16 -8.798 -2.129 2.924 1.00 0.00 C ATOM 214 O ILE A 16 -9.772 -2.763 3.276 1.00 0.00 O ATOM 215 CB ILE A 16 -6.731 -2.969 4.083 1.00 0.00 C ATOM 216 CG1 ILE A 16 -5.253 -3.342 3.834 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.451 -4.047 4.905 1.00 0.00 C ATOM 218 CD1 ILE A 16 -4.848 -4.604 4.611 1.00 0.00 C ATOM 0 H ILE A 16 -5.699 -1.620 2.373 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.639 -3.776 2.267 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.758 -2.035 4.644 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -5.093 -3.504 2.768 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.613 -2.511 4.130 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.952 -4.165 5.867 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -8.487 -3.749 5.067 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.426 -4.994 4.365 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.802 -4.835 4.410 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.984 -4.433 5.679 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.471 -5.441 4.296 1.00 0.00 H new ATOM 230 N LYS A 17 -8.880 -0.847 2.695 1.00 0.00 N ATOM 231 CA LYS A 17 -10.190 -0.152 2.870 1.00 0.00 C ATOM 232 C LYS A 17 -11.290 -0.924 2.136 1.00 0.00 C ATOM 233 O LYS A 17 -12.455 -0.831 2.467 1.00 0.00 O ATOM 234 CB LYS A 17 -10.003 1.235 2.252 1.00 0.00 C ATOM 235 CG LYS A 17 -10.685 2.287 3.132 1.00 0.00 C ATOM 236 CD LYS A 17 -12.200 2.227 2.925 1.00 0.00 C ATOM 237 CE LYS A 17 -12.856 3.453 3.567 1.00 0.00 C ATOM 238 NZ LYS A 17 -12.474 3.386 5.007 1.00 0.00 N ATOM 0 H LYS A 17 -8.105 -0.254 2.397 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.484 -0.086 3.917 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.941 1.461 2.155 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.426 1.257 1.248 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.444 2.110 4.180 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.313 3.281 2.883 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.431 2.195 1.860 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -12.601 1.315 3.366 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.502 4.376 3.107 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.939 3.431 3.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.171 3.908 5.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.451 2.393 5.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.533 3.810 5.137 1.00 0.00 H new ATOM 252 N GLN A 18 -10.927 -1.693 1.145 1.00 0.00 N ATOM 253 CA GLN A 18 -11.949 -2.478 0.395 1.00 0.00 C ATOM 254 C GLN A 18 -12.247 -3.789 1.134 1.00 0.00 C ATOM 255 O GLN A 18 -13.008 -4.616 0.673 1.00 0.00 O ATOM 256 CB GLN A 18 -11.313 -2.753 -0.971 1.00 0.00 C ATOM 257 CG GLN A 18 -10.611 -1.492 -1.488 1.00 0.00 C ATOM 258 CD GLN A 18 -11.478 -0.262 -1.209 1.00 0.00 C ATOM 259 OE1 GLN A 18 -12.690 -0.337 -1.248 1.00 0.00 O ATOM 260 NE2 GLN A 18 -10.903 0.875 -0.927 1.00 0.00 N ATOM 0 H GLN A 18 -9.967 -1.811 0.822 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.896 -1.948 0.298 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.596 -3.570 -0.889 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -12.078 -3.070 -1.680 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.641 -1.381 -1.004 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.425 -1.582 -2.558 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.885 0.938 -0.894 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.471 1.701 -0.739 1.00 0.00 H new ATOM 269 N ASP A 19 -11.655 -3.971 2.283 1.00 0.00 N ATOM 270 CA ASP A 19 -11.890 -5.210 3.082 1.00 0.00 C ATOM 271 C ASP A 19 -12.028 -6.447 2.186 1.00 0.00 C ATOM 272 O ASP A 19 -12.871 -7.292 2.417 1.00 0.00 O ATOM 273 CB ASP A 19 -13.194 -4.950 3.840 1.00 0.00 C ATOM 274 CG ASP A 19 -14.352 -4.838 2.848 1.00 0.00 C ATOM 275 OD1 ASP A 19 -14.578 -3.747 2.350 1.00 0.00 O ATOM 276 OD2 ASP A 19 -14.997 -5.846 2.603 1.00 0.00 O ATOM 0 H ASP A 19 -11.010 -3.305 2.708 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.052 -5.416 3.748 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.384 -5.759 4.545 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.111 -4.032 4.422 1.00 0.00 H new ATOM 281 N LEU A 20 -11.200 -6.583 1.185 1.00 0.00 N ATOM 282 CA LEU A 20 -11.295 -7.796 0.317 1.00 0.00 C ATOM 283 C LEU A 20 -10.707 -8.992 1.065 1.00 0.00 C ATOM 284 O LEU A 20 -11.353 -10.003 1.258 1.00 0.00 O ATOM 285 CB LEU A 20 -10.448 -7.497 -0.923 1.00 0.00 C ATOM 286 CG LEU A 20 -10.905 -6.195 -1.582 1.00 0.00 C ATOM 287 CD1 LEU A 20 -10.349 -6.128 -3.006 1.00 0.00 C ATOM 288 CD2 LEU A 20 -12.433 -6.150 -1.636 1.00 0.00 C ATOM 0 H LEU A 20 -10.470 -5.917 0.931 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.326 -8.027 0.049 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.397 -7.421 -0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.530 -8.319 -1.634 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.539 -5.349 -1.000 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.672 -5.201 -3.480 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.260 -6.158 -2.973 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.718 -6.977 -3.581 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.753 -5.220 -2.106 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.802 -6.996 -2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.835 -6.202 -0.624 1.00 0.00 H new ATOM 300 N SER A 21 -9.477 -8.871 1.485 1.00 0.00 N ATOM 301 CA SER A 21 -8.811 -9.979 2.227 1.00 0.00 C ATOM 302 C SER A 21 -7.311 -9.687 2.342 1.00 0.00 C ATOM 303 O SER A 21 -6.702 -9.156 1.436 1.00 0.00 O ATOM 304 CB SER A 21 -9.057 -11.234 1.387 1.00 0.00 C ATOM 305 OG SER A 21 -9.185 -10.867 0.021 1.00 0.00 O ATOM 0 H SER A 21 -8.899 -8.042 1.344 1.00 0.00 H new ATOM 0 HA SER A 21 -9.198 -10.097 3.239 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.232 -11.936 1.511 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.961 -11.741 1.726 1.00 0.00 H new ATOM 0 HG SER A 21 -9.341 -11.669 -0.520 1.00 0.00 H new ATOM 311 N LYS A 22 -6.711 -10.022 3.451 1.00 0.00 N ATOM 312 CA LYS A 22 -5.253 -9.752 3.619 1.00 0.00 C ATOM 313 C LYS A 22 -4.484 -10.213 2.379 1.00 0.00 C ATOM 314 O LYS A 22 -3.400 -9.742 2.097 1.00 0.00 O ATOM 315 CB LYS A 22 -4.835 -10.571 4.839 1.00 0.00 C ATOM 316 CG LYS A 22 -5.030 -12.059 4.543 1.00 0.00 C ATOM 317 CD LYS A 22 -3.688 -12.688 4.159 1.00 0.00 C ATOM 318 CE LYS A 22 -3.184 -13.564 5.310 1.00 0.00 C ATOM 319 NZ LYS A 22 -4.261 -14.572 5.532 1.00 0.00 N ATOM 0 H LYS A 22 -7.165 -10.470 4.247 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.044 -8.690 3.749 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.792 -10.371 5.085 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.428 -10.281 5.706 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.442 -12.563 5.417 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.748 -12.188 3.733 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.801 -13.287 3.255 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.960 -11.908 3.936 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.240 -14.046 5.055 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.007 -12.972 6.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.833 -15.497 5.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.853 -14.276 6.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.848 -14.647 4.677 1.00 0.00 H new ATOM 333 N ASP A 23 -5.037 -11.130 1.634 1.00 0.00 N ATOM 334 CA ASP A 23 -4.341 -11.621 0.413 1.00 0.00 C ATOM 335 C ASP A 23 -4.657 -10.706 -0.772 1.00 0.00 C ATOM 336 O ASP A 23 -3.997 -10.742 -1.792 1.00 0.00 O ATOM 337 CB ASP A 23 -4.904 -13.023 0.173 1.00 0.00 C ATOM 338 CG ASP A 23 -6.336 -12.915 -0.357 1.00 0.00 C ATOM 339 OD1 ASP A 23 -6.506 -12.386 -1.445 1.00 0.00 O ATOM 340 OD2 ASP A 23 -7.239 -13.361 0.332 1.00 0.00 O ATOM 0 H ASP A 23 -5.943 -11.561 1.819 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.257 -11.633 0.529 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.280 -13.559 -0.542 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.890 -13.595 1.100 1.00 0.00 H new ATOM 345 N TRP A 24 -5.665 -9.887 -0.644 1.00 0.00 N ATOM 346 CA TRP A 24 -6.028 -8.971 -1.761 1.00 0.00 C ATOM 347 C TRP A 24 -4.926 -7.919 -1.956 1.00 0.00 C ATOM 348 O TRP A 24 -4.472 -7.680 -3.058 1.00 0.00 O ATOM 349 CB TRP A 24 -7.370 -8.342 -1.330 1.00 0.00 C ATOM 350 CG TRP A 24 -7.259 -6.850 -1.197 1.00 0.00 C ATOM 351 CD1 TRP A 24 -7.278 -6.168 -0.029 1.00 0.00 C ATOM 352 CD2 TRP A 24 -7.117 -5.854 -2.250 1.00 0.00 C ATOM 353 NE1 TRP A 24 -7.155 -4.816 -0.299 1.00 0.00 N ATOM 354 CE2 TRP A 24 -7.052 -4.573 -1.654 1.00 0.00 C ATOM 355 CE3 TRP A 24 -7.039 -5.940 -3.650 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -6.914 -3.416 -2.423 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.900 -4.778 -4.427 1.00 0.00 C ATOM 358 CH2 TRP A 24 -6.838 -3.519 -3.814 1.00 0.00 C ATOM 0 H TRP A 24 -6.253 -9.813 0.186 1.00 0.00 H new ATOM 0 HA TRP A 24 -6.126 -9.479 -2.721 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.140 -8.587 -2.062 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.686 -8.771 -0.379 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.373 -6.607 0.953 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -7.142 -4.088 0.416 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -7.086 -6.905 -4.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -6.866 -2.448 -1.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.841 -4.855 -5.503 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -6.732 -2.629 -4.417 1.00 0.00 H new ATOM 369 N CYS A 25 -4.497 -7.290 -0.896 1.00 0.00 N ATOM 370 CA CYS A 25 -3.432 -6.258 -1.031 1.00 0.00 C ATOM 371 C CYS A 25 -2.070 -6.925 -1.218 1.00 0.00 C ATOM 372 O CYS A 25 -1.187 -6.390 -1.858 1.00 0.00 O ATOM 373 CB CYS A 25 -3.455 -5.468 0.274 1.00 0.00 C ATOM 374 SG CYS A 25 -2.615 -3.887 0.016 1.00 0.00 S ATOM 0 H CYS A 25 -4.836 -7.445 0.053 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.601 -5.616 -1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.483 -5.301 0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.962 -6.032 1.065 1.00 0.00 H new ATOM 379 N CYS A 26 -1.893 -8.086 -0.657 1.00 0.00 N ATOM 380 CA CYS A 26 -0.587 -8.787 -0.792 1.00 0.00 C ATOM 381 C CYS A 26 -0.086 -8.716 -2.238 1.00 0.00 C ATOM 382 O CYS A 26 1.052 -8.377 -2.488 1.00 0.00 O ATOM 383 CB CYS A 26 -0.878 -10.234 -0.398 1.00 0.00 C ATOM 384 SG CYS A 26 -0.538 -10.456 1.365 1.00 0.00 S ATOM 0 H CYS A 26 -2.597 -8.581 -0.110 1.00 0.00 H new ATOM 0 HA CYS A 26 0.187 -8.338 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.918 -10.479 -0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.262 -10.914 -0.987 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.283 -9.645 2.056 1.00 0.00 H new ATOM 389 N ASP A 27 -0.920 -9.044 -3.187 1.00 0.00 N ATOM 390 CA ASP A 27 -0.481 -9.006 -4.614 1.00 0.00 C ATOM 391 C ASP A 27 -0.662 -7.606 -5.217 1.00 0.00 C ATOM 392 O ASP A 27 -0.046 -7.270 -6.209 1.00 0.00 O ATOM 393 CB ASP A 27 -1.383 -10.012 -5.327 1.00 0.00 C ATOM 394 CG ASP A 27 -0.521 -11.085 -5.994 1.00 0.00 C ATOM 395 OD1 ASP A 27 0.182 -11.781 -5.280 1.00 0.00 O ATOM 396 OD2 ASP A 27 -0.578 -11.192 -7.209 1.00 0.00 O ATOM 0 H ASP A 27 -1.886 -9.337 -3.038 1.00 0.00 H new ATOM 0 HA ASP A 27 0.577 -9.247 -4.715 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.068 -10.471 -4.614 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.993 -9.504 -6.074 1.00 0.00 H new ATOM 401 N PHE A 28 -1.506 -6.792 -4.642 1.00 0.00 N ATOM 402 CA PHE A 28 -1.720 -5.426 -5.210 1.00 0.00 C ATOM 403 C PHE A 28 -0.443 -4.585 -5.090 1.00 0.00 C ATOM 404 O PHE A 28 0.158 -4.212 -6.077 1.00 0.00 O ATOM 405 CB PHE A 28 -2.847 -4.826 -4.367 1.00 0.00 C ATOM 406 CG PHE A 28 -2.830 -3.320 -4.479 1.00 0.00 C ATOM 407 CD1 PHE A 28 -3.175 -2.703 -5.687 1.00 0.00 C ATOM 408 CD2 PHE A 28 -2.465 -2.543 -3.374 1.00 0.00 C ATOM 409 CE1 PHE A 28 -3.154 -1.306 -5.788 1.00 0.00 C ATOM 410 CE2 PHE A 28 -2.445 -1.149 -3.474 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.790 -0.528 -4.682 1.00 0.00 C ATOM 0 H PHE A 28 -2.054 -7.010 -3.810 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.971 -5.454 -6.270 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.809 -5.213 -4.703 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.730 -5.123 -3.325 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.457 -3.303 -6.540 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.198 -3.021 -2.443 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.419 -0.828 -6.720 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.164 -0.550 -2.620 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.775 0.549 -4.760 1.00 0.00 H new ATOM 421 N VAL A 29 -0.024 -4.284 -3.891 1.00 0.00 N ATOM 422 CA VAL A 29 1.214 -3.468 -3.726 1.00 0.00 C ATOM 423 C VAL A 29 2.434 -4.283 -4.162 1.00 0.00 C ATOM 424 O VAL A 29 3.456 -3.741 -4.533 1.00 0.00 O ATOM 425 CB VAL A 29 1.280 -3.105 -2.237 1.00 0.00 C ATOM 426 CG1 VAL A 29 1.311 -4.370 -1.381 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.541 -2.280 -1.970 1.00 0.00 C ATOM 0 H VAL A 29 -0.481 -4.565 -3.024 1.00 0.00 H new ATOM 0 HA VAL A 29 1.203 -2.568 -4.340 1.00 0.00 H new ATOM 0 HB VAL A 29 0.395 -2.524 -1.976 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.358 -4.095 -0.327 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.410 -4.955 -1.564 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.188 -4.963 -1.640 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.589 -2.021 -0.912 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.421 -2.863 -2.242 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.512 -1.368 -2.566 1.00 0.00 H new ATOM 437 N LYS A 30 2.330 -5.584 -4.135 1.00 0.00 N ATOM 438 CA LYS A 30 3.478 -6.435 -4.564 1.00 0.00 C ATOM 439 C LYS A 30 3.567 -6.450 -6.093 1.00 0.00 C ATOM 440 O LYS A 30 4.621 -6.648 -6.663 1.00 0.00 O ATOM 441 CB LYS A 30 3.156 -7.833 -4.037 1.00 0.00 C ATOM 442 CG LYS A 30 4.043 -8.865 -4.738 1.00 0.00 C ATOM 443 CD LYS A 30 3.183 -9.737 -5.655 1.00 0.00 C ATOM 444 CE LYS A 30 3.727 -9.674 -7.083 1.00 0.00 C ATOM 445 NZ LYS A 30 2.745 -10.438 -7.901 1.00 0.00 N ATOM 0 H LYS A 30 1.500 -6.095 -3.835 1.00 0.00 H new ATOM 0 HA LYS A 30 4.432 -6.069 -4.185 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.317 -7.872 -2.960 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.105 -8.065 -4.211 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.817 -8.362 -5.318 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.551 -9.485 -4.000 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.185 -10.768 -5.300 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.149 -9.394 -5.634 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.812 -8.644 -7.428 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.722 -10.115 -7.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.049 -10.440 -8.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.690 -11.417 -7.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.809 -9.991 -7.826 1.00 0.00 H new ATOM 459 N ASP A 31 2.464 -6.240 -6.758 1.00 0.00 N ATOM 460 CA ASP A 31 2.476 -6.242 -8.249 1.00 0.00 C ATOM 461 C ASP A 31 3.219 -5.012 -8.779 1.00 0.00 C ATOM 462 O ASP A 31 3.704 -5.002 -9.893 1.00 0.00 O ATOM 463 CB ASP A 31 1.003 -6.194 -8.652 1.00 0.00 C ATOM 464 CG ASP A 31 0.890 -6.155 -10.178 1.00 0.00 C ATOM 465 OD1 ASP A 31 1.130 -5.102 -10.744 1.00 0.00 O ATOM 466 OD2 ASP A 31 0.565 -7.179 -10.754 1.00 0.00 O ATOM 0 H ASP A 31 1.553 -6.067 -6.333 1.00 0.00 H new ATOM 0 HA ASP A 31 2.985 -7.115 -8.657 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.480 -7.066 -8.261 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.525 -5.315 -8.219 1.00 0.00 H new ATOM 471 N ILE A 32 3.316 -3.976 -7.991 1.00 0.00 N ATOM 472 CA ILE A 32 4.031 -2.753 -8.458 1.00 0.00 C ATOM 473 C ILE A 32 5.511 -2.833 -8.071 1.00 0.00 C ATOM 474 O ILE A 32 6.175 -1.831 -7.892 1.00 0.00 O ATOM 475 CB ILE A 32 3.341 -1.578 -7.756 1.00 0.00 C ATOM 476 CG1 ILE A 32 3.252 -1.844 -6.250 1.00 0.00 C ATOM 477 CG2 ILE A 32 1.930 -1.408 -8.321 1.00 0.00 C ATOM 478 CD1 ILE A 32 2.907 -0.543 -5.523 1.00 0.00 C ATOM 0 H ILE A 32 2.933 -3.923 -7.047 1.00 0.00 H new ATOM 0 HA ILE A 32 3.992 -2.641 -9.542 1.00 0.00 H new ATOM 0 HB ILE A 32 3.921 -0.671 -7.926 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.492 -2.599 -6.047 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.199 -2.238 -5.883 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.437 -0.573 -7.823 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.988 -1.210 -9.391 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.358 -2.320 -8.152 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.843 -0.731 -4.451 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.682 0.198 -5.716 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.949 -0.168 -5.883 1.00 0.00 H new ATOM 490 N ARG A 33 6.030 -4.024 -7.953 1.00 0.00 N ATOM 491 CA ARG A 33 7.466 -4.191 -7.591 1.00 0.00 C ATOM 492 C ARG A 33 7.872 -3.207 -6.489 1.00 0.00 C ATOM 493 O ARG A 33 8.983 -2.716 -6.466 1.00 0.00 O ATOM 494 CB ARG A 33 8.235 -3.896 -8.879 1.00 0.00 C ATOM 495 CG ARG A 33 8.209 -5.131 -9.783 1.00 0.00 C ATOM 496 CD ARG A 33 9.097 -6.222 -9.182 1.00 0.00 C ATOM 497 NE ARG A 33 8.621 -7.490 -9.802 1.00 0.00 N ATOM 498 CZ ARG A 33 8.950 -7.783 -11.032 1.00 0.00 C ATOM 499 NH1 ARG A 33 9.701 -6.969 -11.723 1.00 0.00 N ATOM 500 NH2 ARG A 33 8.526 -8.893 -11.572 1.00 0.00 N ATOM 0 H ARG A 33 5.517 -4.895 -8.093 1.00 0.00 H new ATOM 0 HA ARG A 33 7.672 -5.189 -7.205 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.789 -3.045 -9.395 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.265 -3.624 -8.646 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.187 -5.496 -9.889 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.560 -4.871 -10.782 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.149 -6.043 -9.406 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.004 -6.254 -8.096 1.00 0.00 H new ATOM 0 HE ARG A 33 8.037 -8.131 -9.265 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.033 -6.101 -11.303 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.956 -7.201 -12.683 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.939 -9.530 -11.034 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.782 -9.123 -12.532 1.00 0.00 H new ATOM 514 N MET A 34 6.989 -2.919 -5.572 1.00 0.00 N ATOM 515 CA MET A 34 7.346 -1.972 -4.476 1.00 0.00 C ATOM 516 C MET A 34 8.030 -2.730 -3.335 1.00 0.00 C ATOM 517 O MET A 34 8.313 -3.907 -3.444 1.00 0.00 O ATOM 518 CB MET A 34 6.017 -1.379 -4.005 1.00 0.00 C ATOM 519 CG MET A 34 5.756 -0.064 -4.744 1.00 0.00 C ATOM 520 SD MET A 34 7.088 1.107 -4.380 1.00 0.00 S ATOM 521 CE MET A 34 6.073 2.605 -4.369 1.00 0.00 C ATOM 0 H MET A 34 6.042 -3.295 -5.533 1.00 0.00 H new ATOM 0 HA MET A 34 8.037 -1.197 -4.809 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.206 -2.082 -4.193 1.00 0.00 H new ATOM 0 HB3 MET A 34 6.045 -1.205 -2.929 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.698 -0.243 -5.818 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.797 0.353 -4.438 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.703 3.470 -4.159 1.00 0.00 H new ATOM 0 HE2 MET A 34 5.598 2.730 -5.342 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.306 2.519 -3.599 1.00 0.00 H new ATOM 531 N ASN A 35 8.297 -2.069 -2.243 1.00 0.00 N ATOM 532 CA ASN A 35 8.963 -2.760 -1.100 1.00 0.00 C ATOM 533 C ASN A 35 7.988 -2.900 0.072 1.00 0.00 C ATOM 534 O ASN A 35 7.894 -2.026 0.911 1.00 0.00 O ATOM 535 CB ASN A 35 10.144 -1.866 -0.717 1.00 0.00 C ATOM 536 CG ASN A 35 9.697 -0.403 -0.686 1.00 0.00 C ATOM 537 OD1 ASN A 35 9.205 0.115 -1.669 1.00 0.00 O ATOM 538 ND2 ASN A 35 9.850 0.291 0.408 1.00 0.00 N ATOM 0 H ASN A 35 8.084 -1.083 -2.091 1.00 0.00 H new ATOM 0 HA ASN A 35 9.290 -3.766 -1.363 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.532 -2.158 0.259 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.956 -1.993 -1.434 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.557 1.267 0.438 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.263 -0.143 1.234 1.00 0.00 H new ATOM 545 N PRO A 36 7.293 -4.004 0.082 1.00 0.00 N ATOM 546 CA PRO A 36 6.305 -4.278 1.154 1.00 0.00 C ATOM 547 C PRO A 36 7.017 -4.645 2.459 1.00 0.00 C ATOM 548 O PRO A 36 8.219 -4.825 2.484 1.00 0.00 O ATOM 549 CB PRO A 36 5.518 -5.469 0.617 1.00 0.00 C ATOM 550 CG PRO A 36 6.444 -6.148 -0.341 1.00 0.00 C ATOM 551 CD PRO A 36 7.362 -5.091 -0.899 1.00 0.00 C ATOM 0 HA PRO A 36 5.673 -3.420 1.383 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.222 -6.141 1.422 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.604 -5.145 0.119 1.00 0.00 H new ATOM 0 HG2 PRO A 36 7.016 -6.927 0.163 1.00 0.00 H new ATOM 0 HG3 PRO A 36 5.883 -6.632 -1.141 1.00 0.00 H new ATOM 0 HD2 PRO A 36 8.380 -5.465 -1.009 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.036 -4.760 -1.885 1.00 0.00 H new ATOM 559 N PRO A 37 6.241 -4.746 3.504 1.00 0.00 N ATOM 560 CA PRO A 37 6.793 -5.099 4.834 1.00 0.00 C ATOM 561 C PRO A 37 7.133 -6.592 4.888 1.00 0.00 C ATOM 562 O PRO A 37 6.600 -7.384 4.137 1.00 0.00 O ATOM 563 CB PRO A 37 5.651 -4.769 5.792 1.00 0.00 C ATOM 564 CG PRO A 37 4.407 -4.859 4.965 1.00 0.00 C ATOM 565 CD PRO A 37 4.789 -4.540 3.542 1.00 0.00 C ATOM 0 HA PRO A 37 7.713 -4.566 5.074 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.621 -5.470 6.626 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.770 -3.773 6.218 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.973 -5.857 5.032 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.654 -4.159 5.327 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.276 -5.193 2.836 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.525 -3.516 3.279 1.00 0.00 H new