USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -1.09 K(o=-1.1,f=-2.2!) USER MOD Single : A 12 LYS NZ :NH3+ -153:sc= -0.0366 (180deg=-0.732) USER MOD Single : A 20 THR OG1 : rot -145:sc= -0.209 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -6.306 3.740 -3.590 1.00 0.00 N ATOM 49 CA CYS A 4 -5.086 3.006 -3.270 1.00 0.00 C ATOM 50 C CYS A 4 -4.640 2.151 -4.453 1.00 0.00 C ATOM 51 O CYS A 4 -5.292 2.132 -5.497 1.00 0.00 O ATOM 52 CB CYS A 4 -5.308 2.117 -2.044 1.00 0.00 C ATOM 53 SG CYS A 4 -6.041 2.980 -0.615 1.00 0.00 S ATOM 0 HA CYS A 4 -4.303 3.731 -3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.957 1.287 -2.324 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.352 1.687 -1.743 1.00 0.00 H new ATOM 58 N TYR A 5 -3.525 1.445 -4.281 1.00 0.00 N ATOM 59 CA TYR A 5 -2.988 0.591 -5.336 1.00 0.00 C ATOM 60 C TYR A 5 -2.394 -0.688 -4.753 1.00 0.00 C ATOM 61 O TYR A 5 -2.213 -0.807 -3.542 1.00 0.00 O ATOM 62 CB TYR A 5 -1.923 1.341 -6.136 1.00 0.00 C ATOM 63 CG TYR A 5 -2.464 2.531 -6.900 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.983 2.382 -8.181 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.455 3.803 -6.340 1.00 0.00 C ATOM 66 CE1 TYR A 5 -3.477 3.465 -8.881 1.00 0.00 C ATOM 67 CE2 TYR A 5 -2.948 4.892 -7.035 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.458 4.717 -8.304 1.00 0.00 C ATOM 69 OH TYR A 5 -3.950 5.799 -8.998 1.00 0.00 O ATOM 0 H TYR A 5 -2.976 1.448 -3.421 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.808 0.320 -6.000 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.142 1.681 -5.456 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.455 0.651 -6.838 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.000 1.403 -8.636 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.057 3.943 -5.346 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.876 3.332 -9.876 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.934 5.874 -6.586 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.864 6.606 -8.449 1.00 0.00 H new ATOM 79 N CYS A 6 -2.089 -1.642 -5.630 1.00 0.00 N ATOM 80 CA CYS A 6 -1.514 -2.916 -5.212 1.00 0.00 C ATOM 81 C CYS A 6 -0.001 -2.923 -5.407 1.00 0.00 C ATOM 82 O CYS A 6 0.491 -2.725 -6.517 1.00 0.00 O ATOM 83 CB CYS A 6 -2.148 -4.065 -6.002 1.00 0.00 C ATOM 84 SG CYS A 6 -1.521 -5.715 -5.552 1.00 0.00 S ATOM 0 H CYS A 6 -2.231 -1.555 -6.636 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.724 -3.051 -4.151 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.227 -4.044 -5.849 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.974 -3.900 -7.065 1.00 0.00 H new ATOM 89 N ARG A 7 0.728 -3.154 -4.319 1.00 0.00 N ATOM 90 CA ARG A 7 2.186 -3.187 -4.365 1.00 0.00 C ATOM 91 C ARG A 7 2.713 -4.532 -3.874 1.00 0.00 C ATOM 92 O ARG A 7 2.096 -5.179 -3.027 1.00 0.00 O ATOM 93 CB ARG A 7 2.768 -2.057 -3.512 1.00 0.00 C ATOM 94 CG ARG A 7 2.419 -0.665 -4.015 1.00 0.00 C ATOM 95 CD ARG A 7 3.114 -0.359 -5.330 1.00 0.00 C ATOM 96 NE ARG A 7 2.795 0.980 -5.816 1.00 0.00 N ATOM 97 CZ ARG A 7 2.546 1.258 -7.091 1.00 0.00 C ATOM 98 NH1 ARG A 7 2.563 0.292 -7.998 1.00 0.00 N ATOM 99 NH2 ARG A 7 2.274 2.503 -7.457 1.00 0.00 N ATOM 0 H ARG A 7 0.332 -3.321 -3.394 1.00 0.00 H new ATOM 0 HA ARG A 7 2.497 -3.050 -5.401 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.408 -2.164 -2.489 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.853 -2.160 -3.480 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.340 -0.584 -4.145 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.707 0.076 -3.269 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.192 -0.451 -5.201 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.819 -1.096 -6.077 1.00 0.00 H new ATOM 0 HE ARG A 7 2.761 1.743 -5.140 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.768 -0.667 -7.718 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.372 0.508 -8.976 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.256 3.247 -6.760 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.083 2.717 -8.436 1.00 0.00 H new ATOM 113 N LYS A 8 3.858 -4.950 -4.409 1.00 0.00 N ATOM 114 CA LYS A 8 4.465 -6.218 -4.022 1.00 0.00 C ATOM 115 C LYS A 8 5.700 -5.991 -3.155 1.00 0.00 C ATOM 116 O LYS A 8 6.568 -5.187 -3.493 1.00 0.00 O ATOM 117 CB LYS A 8 4.841 -7.029 -5.264 1.00 0.00 C ATOM 118 CG LYS A 8 5.535 -8.344 -4.946 1.00 0.00 C ATOM 119 CD LYS A 8 5.907 -9.096 -6.214 1.00 0.00 C ATOM 120 CE LYS A 8 6.662 -10.377 -5.899 1.00 0.00 C ATOM 121 NZ LYS A 8 7.034 -11.121 -7.133 1.00 0.00 N ATOM 0 H LYS A 8 4.383 -4.428 -5.111 1.00 0.00 H new ATOM 0 HA LYS A 8 3.733 -6.777 -3.439 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.939 -7.234 -5.840 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.494 -6.427 -5.897 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.433 -8.151 -4.359 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.881 -8.963 -4.333 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.004 -9.333 -6.776 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.520 -8.458 -6.850 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.563 -10.138 -5.334 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.047 -11.014 -5.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.547 -11.988 -6.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.173 -11.372 -7.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.642 -10.523 -7.729 1.00 0.00 H new ATOM 135 N GLY A 9 5.770 -6.708 -2.037 1.00 0.00 N ATOM 136 CA GLY A 9 6.902 -6.576 -1.140 1.00 0.00 C ATOM 137 C GLY A 9 6.819 -5.335 -0.273 1.00 0.00 C ATOM 138 O GLY A 9 6.482 -5.417 0.908 1.00 0.00 O ATOM 0 H GLY A 9 5.062 -7.378 -1.737 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.959 -7.457 -0.501 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.822 -6.545 -1.724 1.00 0.00 H new ATOM 142 N HIS A 10 7.128 -4.184 -0.861 1.00 0.00 N ATOM 143 CA HIS A 10 7.089 -2.920 -0.134 1.00 0.00 C ATOM 144 C HIS A 10 6.806 -1.755 -1.077 1.00 0.00 C ATOM 145 O HIS A 10 7.174 -1.793 -2.252 1.00 0.00 O ATOM 146 CB HIS A 10 8.411 -2.691 0.597 1.00 0.00 C ATOM 147 CG HIS A 10 9.604 -2.833 -0.291 1.00 0.00 C ATOM 148 ND1 HIS A 10 9.868 -3.981 -1.001 1.00 0.00 N ATOM 149 CD2 HIS A 10 10.596 -1.965 -0.594 1.00 0.00 C ATOM 150 CE1 HIS A 10 10.968 -3.816 -1.705 1.00 0.00 C ATOM 151 NE2 HIS A 10 11.432 -2.601 -1.477 1.00 0.00 N ATOM 0 H HIS A 10 7.408 -4.100 -1.838 1.00 0.00 H new ATOM 0 HA HIS A 10 6.281 -2.974 0.596 1.00 0.00 H new ATOM 0 HB2 HIS A 10 8.409 -1.693 1.036 1.00 0.00 H new ATOM 0 HB3 HIS A 10 8.492 -3.401 1.420 1.00 0.00 H new ATOM 0 HD2 HIS A 10 10.709 -0.961 -0.213 1.00 0.00 H new ATOM 0 HE1 HIS A 10 11.415 -4.550 -2.359 1.00 0.00 H new ATOM 0 HE2 HIS A 10 12.274 -2.201 -1.890 1.00 0.00 H new ATOM 160 N CYS A 11 6.150 -0.722 -0.556 1.00 0.00 N ATOM 161 CA CYS A 11 5.819 0.454 -1.354 1.00 0.00 C ATOM 162 C CYS A 11 6.810 1.584 -1.091 1.00 0.00 C ATOM 163 O CYS A 11 7.581 1.536 -0.132 1.00 0.00 O ATOM 164 CB CYS A 11 4.396 0.927 -1.044 1.00 0.00 C ATOM 165 SG CYS A 11 3.787 2.241 -2.150 1.00 0.00 S ATOM 0 H CYS A 11 5.838 -0.676 0.414 1.00 0.00 H new ATOM 0 HA CYS A 11 5.879 0.176 -2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.720 0.074 -1.105 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.361 1.288 -0.016 1.00 0.00 H new ATOM 170 N LYS A 12 6.780 2.600 -1.947 1.00 0.00 N ATOM 171 CA LYS A 12 7.675 3.745 -1.808 1.00 0.00 C ATOM 172 C LYS A 12 7.216 4.661 -0.680 1.00 0.00 C ATOM 173 O LYS A 12 8.036 5.209 0.057 1.00 0.00 O ATOM 174 CB LYS A 12 7.769 4.523 -3.125 1.00 0.00 C ATOM 175 CG LYS A 12 6.492 4.498 -3.951 1.00 0.00 C ATOM 176 CD LYS A 12 6.650 5.283 -5.243 1.00 0.00 C ATOM 177 CE LYS A 12 5.378 5.251 -6.073 1.00 0.00 C ATOM 178 NZ LYS A 12 4.974 3.859 -6.414 1.00 0.00 N ATOM 0 H LYS A 12 6.146 2.655 -2.744 1.00 0.00 H new ATOM 0 HA LYS A 12 8.667 3.368 -1.559 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.027 5.559 -2.905 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.583 4.111 -3.721 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.226 3.466 -4.181 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.672 4.916 -3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.910 6.316 -5.013 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.475 4.869 -5.823 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.573 5.739 -5.523 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.528 5.821 -6.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.430 3.863 -7.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.823 3.270 -6.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.387 3.471 -5.649 1.00 0.00 H new ATOM 192 N ARG A 13 5.905 4.822 -0.547 1.00 0.00 N ATOM 193 CA ARG A 13 5.348 5.661 0.506 1.00 0.00 C ATOM 194 C ARG A 13 3.854 5.401 0.675 1.00 0.00 C ATOM 195 O ARG A 13 3.105 5.349 -0.301 1.00 0.00 O ATOM 196 CB ARG A 13 5.608 7.145 0.214 1.00 0.00 C ATOM 197 CG ARG A 13 4.805 7.708 -0.950 1.00 0.00 C ATOM 198 CD ARG A 13 5.445 7.367 -2.285 1.00 0.00 C ATOM 199 NE ARG A 13 4.633 7.813 -3.416 1.00 0.00 N ATOM 200 CZ ARG A 13 5.077 8.628 -4.370 1.00 0.00 C ATOM 201 NH1 ARG A 13 6.316 9.100 -4.323 1.00 0.00 N ATOM 202 NH2 ARG A 13 4.280 8.973 -5.373 1.00 0.00 N ATOM 0 H ARG A 13 5.211 4.385 -1.153 1.00 0.00 H new ATOM 0 HA ARG A 13 5.846 5.404 1.441 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.381 7.724 1.109 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.669 7.281 0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.791 7.310 -0.920 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.726 8.790 -0.849 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.430 7.830 -2.342 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.595 6.289 -2.350 1.00 0.00 H new ATOM 0 HE ARG A 13 3.671 7.480 -3.478 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.933 8.839 -3.554 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.652 9.724 -5.056 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.326 8.614 -5.413 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.621 9.598 -6.104 1.00 0.00 H new ATOM 216 N GLY A 14 3.432 5.225 1.923 1.00 0.00 N ATOM 217 CA GLY A 14 2.031 4.971 2.203 1.00 0.00 C ATOM 218 C GLY A 14 1.729 3.493 2.368 1.00 0.00 C ATOM 219 O GLY A 14 0.648 3.031 2.006 1.00 0.00 O ATOM 0 H GLY A 14 4.035 5.254 2.745 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.744 5.501 3.111 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.423 5.374 1.393 1.00 0.00 H new ATOM 223 N GLU A 15 2.689 2.752 2.916 1.00 0.00 N ATOM 224 CA GLU A 15 2.522 1.318 3.129 1.00 0.00 C ATOM 225 C GLU A 15 1.471 1.044 4.201 1.00 0.00 C ATOM 226 O GLU A 15 1.587 1.511 5.335 1.00 0.00 O ATOM 227 CB GLU A 15 3.856 0.684 3.528 1.00 0.00 C ATOM 228 CG GLU A 15 4.846 0.581 2.382 1.00 0.00 C ATOM 229 CD GLU A 15 6.243 0.223 2.848 1.00 0.00 C ATOM 230 OE1 GLU A 15 6.531 -0.983 2.988 1.00 0.00 O ATOM 231 OE2 GLU A 15 7.049 1.151 3.074 1.00 0.00 O ATOM 0 H GLU A 15 3.590 3.121 3.220 1.00 0.00 H new ATOM 0 HA GLU A 15 2.181 0.873 2.194 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.302 1.271 4.331 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.670 -0.313 3.927 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.499 -0.172 1.674 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.878 1.531 1.848 1.00 0.00 H new ATOM 238 N ARG A 16 0.446 0.281 3.833 1.00 0.00 N ATOM 239 CA ARG A 16 -0.632 -0.058 4.757 1.00 0.00 C ATOM 240 C ARG A 16 -1.082 -1.504 4.569 1.00 0.00 C ATOM 241 O ARG A 16 -0.839 -2.114 3.526 1.00 0.00 O ATOM 242 CB ARG A 16 -1.820 0.887 4.555 1.00 0.00 C ATOM 243 CG ARG A 16 -1.553 2.314 5.007 1.00 0.00 C ATOM 244 CD ARG A 16 -1.377 2.397 6.516 1.00 0.00 C ATOM 245 NE ARG A 16 -1.210 3.775 6.975 1.00 0.00 N ATOM 246 CZ ARG A 16 -0.950 4.104 8.238 1.00 0.00 C ATOM 247 NH1 ARG A 16 -0.818 3.159 9.159 1.00 0.00 N ATOM 248 NH2 ARG A 16 -0.819 5.378 8.578 1.00 0.00 N ATOM 0 H ARG A 16 0.339 -0.115 2.899 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.252 0.054 5.772 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.091 0.895 3.499 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.679 0.497 5.101 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.657 2.691 4.514 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.380 2.955 4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.244 1.954 7.007 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.508 1.809 6.812 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.298 4.525 6.290 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.916 2.177 8.900 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.619 3.414 10.126 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.917 6.107 7.872 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.620 5.630 9.546 1.00 0.00 H new ATOM 262 N VAL A 17 -1.742 -2.049 5.588 1.00 0.00 N ATOM 263 CA VAL A 17 -2.227 -3.423 5.536 1.00 0.00 C ATOM 264 C VAL A 17 -3.698 -3.497 5.941 1.00 0.00 C ATOM 265 O VAL A 17 -4.094 -4.341 6.746 1.00 0.00 O ATOM 266 CB VAL A 17 -1.401 -4.355 6.447 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.620 -5.810 6.064 1.00 0.00 C ATOM 268 CG2 VAL A 17 0.076 -3.998 6.385 1.00 0.00 C ATOM 0 H VAL A 17 -1.952 -1.560 6.458 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.117 -3.758 4.505 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.740 -4.218 7.474 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.029 -6.451 6.718 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.676 -6.059 6.169 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.312 -5.964 5.030 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.640 -4.667 7.035 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.433 -4.101 5.360 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.216 -2.969 6.716 1.00 0.00 H new ATOM 278 N ARG A 18 -4.503 -2.600 5.380 1.00 0.00 N ATOM 279 CA ARG A 18 -5.933 -2.562 5.672 1.00 0.00 C ATOM 280 C ARG A 18 -6.686 -3.518 4.753 1.00 0.00 C ATOM 281 O ARG A 18 -7.691 -4.113 5.143 1.00 0.00 O ATOM 282 CB ARG A 18 -6.473 -1.140 5.504 1.00 0.00 C ATOM 283 CG ARG A 18 -7.966 -1.022 5.761 1.00 0.00 C ATOM 284 CD ARG A 18 -8.469 0.386 5.486 1.00 0.00 C ATOM 285 NE ARG A 18 -9.917 0.489 5.644 1.00 0.00 N ATOM 286 CZ ARG A 18 -10.706 1.151 4.803 1.00 0.00 C ATOM 287 NH1 ARG A 18 -10.187 1.769 3.750 1.00 0.00 N ATOM 288 NH2 ARG A 18 -12.015 1.195 5.014 1.00 0.00 N ATOM 0 H ARG A 18 -4.189 -1.889 4.720 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.083 -2.875 6.705 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.942 -0.476 6.186 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.259 -0.796 4.492 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.502 -1.731 5.130 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.181 -1.291 6.795 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.979 1.085 6.164 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.193 0.678 4.473 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.348 0.027 6.445 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.181 1.737 3.584 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.794 2.276 3.106 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.418 0.721 5.822 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.619 1.703 4.368 1.00 0.00 H new ATOM 302 N GLY A 19 -6.188 -3.653 3.529 1.00 0.00 N ATOM 303 CA GLY A 19 -6.806 -4.537 2.561 1.00 0.00 C ATOM 304 C GLY A 19 -5.774 -5.259 1.720 1.00 0.00 C ATOM 305 O GLY A 19 -5.473 -4.840 0.604 1.00 0.00 O ATOM 0 H GLY A 19 -5.361 -3.162 3.189 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.427 -5.267 3.080 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.466 -3.961 1.912 1.00 0.00 H new ATOM 309 N THR A 20 -5.230 -6.344 2.263 1.00 0.00 N ATOM 310 CA THR A 20 -4.210 -7.129 1.572 1.00 0.00 C ATOM 311 C THR A 20 -4.585 -7.391 0.116 1.00 0.00 C ATOM 312 O THR A 20 -5.740 -7.678 -0.199 1.00 0.00 O ATOM 313 CB THR A 20 -3.968 -8.475 2.278 1.00 0.00 C ATOM 314 OG1 THR A 20 -3.035 -9.262 1.528 1.00 0.00 O ATOM 315 CG2 THR A 20 -5.270 -9.244 2.440 1.00 0.00 C ATOM 0 H THR A 20 -5.480 -6.702 3.185 1.00 0.00 H new ATOM 0 HA THR A 20 -3.295 -6.537 1.598 1.00 0.00 H new ATOM 0 HB THR A 20 -3.559 -8.271 3.268 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.270 -10.210 1.605 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.073 -10.192 2.941 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.968 -8.656 3.036 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.704 -9.436 1.459 1.00 0.00 H new ATOM 323 N CYS A 21 -3.593 -7.291 -0.764 1.00 0.00 N ATOM 324 CA CYS A 21 -3.802 -7.510 -2.190 1.00 0.00 C ATOM 325 C CYS A 21 -3.471 -8.951 -2.574 1.00 0.00 C ATOM 326 O CYS A 21 -3.794 -9.400 -3.674 1.00 0.00 O ATOM 327 CB CYS A 21 -2.939 -6.540 -3.001 1.00 0.00 C ATOM 328 SG CYS A 21 -3.152 -6.668 -4.806 1.00 0.00 S ATOM 0 H CYS A 21 -2.632 -7.059 -0.512 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.853 -7.329 -2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.171 -5.521 -2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.891 -6.716 -2.758 1.00 0.00 H new ATOM 333 N GLY A 22 -2.826 -9.670 -1.658 1.00 0.00 N ATOM 334 CA GLY A 22 -2.462 -11.051 -1.920 1.00 0.00 C ATOM 335 C GLY A 22 -1.677 -11.673 -0.779 1.00 0.00 C ATOM 336 O GLY A 22 -1.596 -11.105 0.309 1.00 0.00 O ATOM 0 H GLY A 22 -2.550 -9.321 -0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.366 -11.634 -2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.869 -11.100 -2.833 1.00 0.00 H new ATOM 340 N ILE A 23 -1.096 -12.842 -1.033 1.00 0.00 N ATOM 341 CA ILE A 23 -0.315 -13.545 -0.020 1.00 0.00 C ATOM 342 C ILE A 23 0.877 -12.707 0.434 1.00 0.00 C ATOM 343 O ILE A 23 1.039 -12.435 1.625 1.00 0.00 O ATOM 344 CB ILE A 23 0.191 -14.905 -0.548 1.00 0.00 C ATOM 345 CG1 ILE A 23 -0.982 -15.759 -1.045 1.00 0.00 C ATOM 346 CG2 ILE A 23 0.971 -15.643 0.532 1.00 0.00 C ATOM 347 CD1 ILE A 23 -2.006 -16.078 0.025 1.00 0.00 C ATOM 0 H ILE A 23 -1.151 -13.322 -1.931 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.975 -13.718 0.830 1.00 0.00 H new ATOM 0 HB ILE A 23 0.861 -14.719 -1.387 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.477 -15.237 -1.864 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.593 -16.693 -1.451 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.319 -16.599 0.141 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.828 -15.042 0.837 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.325 -15.817 1.393 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.804 -16.685 -0.404 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.527 -16.629 0.835 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.425 -15.151 0.415 1.00 0.00 H new ATOM 359 N ARG A 24 1.708 -12.301 -0.521 1.00 0.00 N ATOM 360 CA ARG A 24 2.881 -11.488 -0.219 1.00 0.00 C ATOM 361 C ARG A 24 2.697 -10.066 -0.735 1.00 0.00 C ATOM 362 O ARG A 24 3.662 -9.312 -0.871 1.00 0.00 O ATOM 363 CB ARG A 24 4.144 -12.106 -0.828 1.00 0.00 C ATOM 364 CG ARG A 24 4.168 -12.096 -2.351 1.00 0.00 C ATOM 365 CD ARG A 24 3.340 -13.230 -2.936 1.00 0.00 C ATOM 366 NE ARG A 24 3.781 -14.536 -2.452 1.00 0.00 N ATOM 367 CZ ARG A 24 3.918 -15.605 -3.231 1.00 0.00 C ATOM 368 NH1 ARG A 24 3.659 -15.523 -4.531 1.00 0.00 N ATOM 369 NH2 ARG A 24 4.317 -16.759 -2.713 1.00 0.00 N ATOM 0 H ARG A 24 1.591 -12.522 -1.510 1.00 0.00 H new ATOM 0 HA ARG A 24 2.997 -11.456 0.864 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.015 -11.565 -0.458 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.236 -13.135 -0.480 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.786 -11.142 -2.714 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.198 -12.181 -2.699 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.291 -13.083 -2.678 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.408 -13.205 -4.024 1.00 0.00 H new ATOM 0 HE ARG A 24 3.996 -14.633 -1.460 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.354 -14.638 -4.935 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.765 -16.345 -5.125 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.519 -16.828 -1.716 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.422 -17.578 -3.312 1.00 0.00 H new ATOM 383 N PHE A 25 1.450 -9.706 -1.019 1.00 0.00 N ATOM 384 CA PHE A 25 1.131 -8.377 -1.525 1.00 0.00 C ATOM 385 C PHE A 25 0.558 -7.494 -0.421 1.00 0.00 C ATOM 386 O PHE A 25 -0.104 -7.979 0.496 1.00 0.00 O ATOM 387 CB PHE A 25 0.136 -8.478 -2.682 1.00 0.00 C ATOM 388 CG PHE A 25 0.679 -9.212 -3.876 1.00 0.00 C ATOM 389 CD1 PHE A 25 0.595 -10.593 -3.953 1.00 0.00 C ATOM 390 CD2 PHE A 25 1.274 -8.520 -4.917 1.00 0.00 C ATOM 391 CE1 PHE A 25 1.095 -11.271 -5.049 1.00 0.00 C ATOM 392 CE2 PHE A 25 1.776 -9.193 -6.015 1.00 0.00 C ATOM 393 CZ PHE A 25 1.687 -10.570 -6.081 1.00 0.00 C ATOM 0 H PHE A 25 0.642 -10.318 -0.907 1.00 0.00 H new ATOM 0 HA PHE A 25 2.054 -7.921 -1.884 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.765 -8.983 -2.333 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.159 -7.474 -2.986 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.134 -11.146 -3.148 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.347 -7.443 -4.871 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.023 -12.347 -5.098 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.238 -8.642 -6.821 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.080 -11.097 -6.938 1.00 0.00 H new ATOM 403 N LEU A 26 0.820 -6.195 -0.518 1.00 0.00 N ATOM 404 CA LEU A 26 0.331 -5.237 0.465 1.00 0.00 C ATOM 405 C LEU A 26 -0.459 -4.130 -0.217 1.00 0.00 C ATOM 406 O LEU A 26 -0.515 -4.062 -1.445 1.00 0.00 O ATOM 407 CB LEU A 26 1.493 -4.630 1.258 1.00 0.00 C ATOM 408 CG LEU A 26 2.439 -5.636 1.915 1.00 0.00 C ATOM 409 CD1 LEU A 26 3.456 -6.158 0.909 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.143 -5.004 3.106 1.00 0.00 C ATOM 0 H LEU A 26 1.370 -5.781 -1.270 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.324 -5.769 1.155 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.074 -3.995 0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.082 -3.984 2.034 1.00 0.00 H new ATOM 0 HG LEU A 26 1.847 -6.480 2.270 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.118 -6.872 1.398 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.935 -6.650 0.087 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.043 -5.326 0.520 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.812 -5.733 3.562 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.720 -4.141 2.772 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.402 -4.684 3.839 1.00 0.00 H new ATOM 422 N TYR A 27 -1.069 -3.264 0.583 1.00 0.00 N ATOM 423 CA TYR A 27 -1.859 -2.167 0.048 1.00 0.00 C ATOM 424 C TYR A 27 -1.173 -0.831 0.301 1.00 0.00 C ATOM 425 O TYR A 27 -0.864 -0.486 1.440 1.00 0.00 O ATOM 426 CB TYR A 27 -3.257 -2.180 0.663 1.00 0.00 C ATOM 427 CG TYR A 27 -4.361 -2.092 -0.364 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.393 -2.963 -1.445 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.364 -1.138 -0.257 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.396 -2.887 -2.392 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.371 -1.057 -1.200 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.382 -1.933 -2.265 1.00 0.00 C ATOM 433 OH TYR A 27 -7.383 -1.853 -3.207 1.00 0.00 O ATOM 0 H TYR A 27 -1.031 -3.301 1.602 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.949 -2.298 -1.030 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.382 -3.094 1.244 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.349 -1.345 1.358 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.621 -3.712 -1.547 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.357 -0.449 0.575 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.407 -3.572 -3.227 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -7.146 -0.311 -1.103 1.00 0.00 H new ATOM 0 HH TYR A 27 -7.998 -1.128 -2.970 1.00 0.00 H new ATOM 443 N CYS A 28 -0.944 -0.079 -0.770 1.00 0.00 N ATOM 444 CA CYS A 28 -0.277 1.213 -0.665 1.00 0.00 C ATOM 445 C CYS A 28 -1.184 2.348 -1.126 1.00 0.00 C ATOM 446 O CYS A 28 -1.647 2.366 -2.267 1.00 0.00 O ATOM 447 CB CYS A 28 1.013 1.207 -1.486 1.00 0.00 C ATOM 448 SG CYS A 28 1.984 2.744 -1.363 1.00 0.00 S ATOM 0 H CYS A 28 -1.210 -0.341 -1.719 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.036 1.381 0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.633 0.372 -1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.764 1.031 -2.532 1.00 0.00 H new ATOM 453 N CYS A 29 -1.427 3.296 -0.228 1.00 0.00 N ATOM 454 CA CYS A 29 -2.270 4.446 -0.527 1.00 0.00 C ATOM 455 C CYS A 29 -1.499 5.742 -0.274 1.00 0.00 C ATOM 456 O CYS A 29 -0.561 5.754 0.522 1.00 0.00 O ATOM 457 CB CYS A 29 -3.536 4.409 0.336 1.00 0.00 C ATOM 458 SG CYS A 29 -5.075 4.764 -0.574 1.00 0.00 S ATOM 0 H CYS A 29 -1.049 3.289 0.719 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.559 4.408 -1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.619 3.425 0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.431 5.132 1.145 1.00 0.00 H new