USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 248 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 GLN : amide:sc= -0.623 K(o=-0.62,f=-2) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -130:sc= -3.16! (180deg=-5.47!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 175:sc= 0.0568 (180deg=0.0149) USER MOD Single : A 25 THR OG1 : rot 65:sc= 1.6 USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= -0.0408 (180deg=-0.478) USER MOD Single : A 29 THR OG1 : rot -150:sc= -0.883 USER MOD Single : A 30 ASN : amide:sc= -0.161 K(o=-0.16,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 3.685 -5.031 7.876 1.00 1.00 N ATOM 20 CA VAL A 2 4.043 -3.607 8.160 1.00 1.00 C ATOM 21 C VAL A 2 5.504 -3.347 7.765 1.00 1.00 C ATOM 22 O VAL A 2 6.392 -4.016 8.260 1.00 1.00 O ATOM 23 CB VAL A 2 3.778 -3.359 9.687 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.553 -4.353 10.593 1.00 1.00 C ATOM 25 CG2 VAL A 2 4.139 -1.915 10.112 1.00 1.00 C ATOM 0 HA VAL A 2 3.439 -2.913 7.576 1.00 1.00 H new ATOM 0 HB VAL A 2 2.708 -3.519 9.823 1.00 1.00 H new ATOM 0 HG11 VAL A 2 4.335 -4.138 11.639 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.246 -5.373 10.360 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.623 -4.247 10.417 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.940 -1.788 11.176 1.00 1.00 H new ATOM 0 HG22 VAL A 2 5.195 -1.731 9.916 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.536 -1.207 9.543 1.00 1.00 H new ATOM 35 N ILE A 3 5.713 -2.394 6.887 1.00 1.00 N ATOM 36 CA ILE A 3 7.117 -2.084 6.452 1.00 1.00 C ATOM 37 C ILE A 3 7.453 -0.589 6.433 1.00 1.00 C ATOM 38 O ILE A 3 6.595 0.272 6.422 1.00 1.00 O ATOM 39 CB ILE A 3 7.385 -2.696 5.021 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.604 -1.983 3.883 1.00 1.00 C ATOM 41 CG2 ILE A 3 6.917 -4.155 5.062 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.081 -2.469 2.499 1.00 1.00 C ATOM 0 H ILE A 3 4.985 -1.824 6.457 1.00 1.00 H new ATOM 0 HA ILE A 3 7.766 -2.538 7.200 1.00 1.00 H new ATOM 0 HB ILE A 3 8.447 -2.582 4.803 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.537 -2.176 3.993 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.743 -0.905 3.962 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.084 -4.618 4.090 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.479 -4.696 5.823 1.00 1.00 H new ATOM 0 HG23 ILE A 3 5.854 -4.190 5.302 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.519 -1.955 1.719 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.143 -2.252 2.383 1.00 1.00 H new ATOM 0 HD13 ILE A 3 6.919 -3.544 2.415 1.00 1.00 H new ATOM 54 N GLY A 4 8.746 -0.372 6.414 1.00 1.00 N ATOM 55 CA GLY A 4 9.322 0.969 6.396 1.00 1.00 C ATOM 56 C GLY A 4 9.475 1.505 4.976 1.00 1.00 C ATOM 57 O GLY A 4 10.490 2.065 4.626 1.00 1.00 O ATOM 0 H GLY A 4 9.440 -1.119 6.410 1.00 1.00 H new ATOM 0 HA2 GLY A 4 8.689 1.644 6.972 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.296 0.952 6.884 1.00 1.00 H new ATOM 61 N GLN A 5 8.432 1.299 4.214 1.00 1.00 N ATOM 62 CA GLN A 5 8.394 1.760 2.802 1.00 1.00 C ATOM 63 C GLN A 5 7.492 2.975 2.947 1.00 1.00 C ATOM 64 O GLN A 5 6.284 2.868 2.887 1.00 1.00 O ATOM 65 CB GLN A 5 7.753 0.677 1.899 1.00 1.00 C ATOM 66 CG GLN A 5 7.527 1.186 0.449 1.00 1.00 C ATOM 67 CD GLN A 5 8.846 1.621 -0.204 1.00 1.00 C ATOM 68 OE1 GLN A 5 9.439 2.622 0.141 1.00 1.00 O ATOM 69 NE2 GLN A 5 9.338 0.891 -1.167 1.00 1.00 N ATOM 0 H GLN A 5 7.587 0.819 4.523 1.00 1.00 H new ATOM 0 HA GLN A 5 9.362 1.967 2.346 1.00 1.00 H new ATOM 0 HB2 GLN A 5 8.395 -0.204 1.878 1.00 1.00 H new ATOM 0 HB3 GLN A 5 6.800 0.366 2.327 1.00 1.00 H new ATOM 0 HG2 GLN A 5 7.067 0.398 -0.147 1.00 1.00 H new ATOM 0 HG3 GLN A 5 6.831 2.025 0.461 1.00 1.00 H new ATOM 0 HE21 GLN A 5 8.850 0.047 -1.467 1.00 1.00 H new ATOM 0 HE22 GLN A 5 10.210 1.164 -1.619 1.00 1.00 H new ATOM 78 N ARG A 6 8.153 4.091 3.150 1.00 1.00 N ATOM 79 CA ARG A 6 7.448 5.393 3.327 1.00 1.00 C ATOM 80 C ARG A 6 6.240 5.537 2.401 1.00 1.00 C ATOM 81 O ARG A 6 6.262 5.117 1.261 1.00 1.00 O ATOM 82 CB ARG A 6 8.454 6.538 3.071 1.00 1.00 C ATOM 83 CG ARG A 6 8.967 6.502 1.613 1.00 1.00 C ATOM 84 CD ARG A 6 10.017 7.606 1.392 1.00 1.00 C ATOM 85 NE ARG A 6 11.181 7.355 2.297 1.00 1.00 N ATOM 86 CZ ARG A 6 11.533 8.257 3.175 1.00 1.00 C ATOM 87 NH1 ARG A 6 12.133 9.341 2.766 1.00 1.00 N ATOM 88 NH2 ARG A 6 11.274 8.047 4.438 1.00 1.00 N ATOM 0 H ARG A 6 9.170 4.151 3.201 1.00 1.00 H new ATOM 0 HA ARG A 6 7.066 5.437 4.347 1.00 1.00 H new ATOM 0 HB2 ARG A 6 7.978 7.498 3.270 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.295 6.450 3.759 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.403 5.527 1.397 1.00 1.00 H new ATOM 0 HG3 ARG A 6 8.134 6.639 0.923 1.00 1.00 H new ATOM 0 HD2 ARG A 6 10.343 7.614 0.352 1.00 1.00 H new ATOM 0 HD3 ARG A 6 9.584 8.585 1.597 1.00 1.00 H new ATOM 0 HE ARG A 6 11.700 6.480 2.229 1.00 1.00 H new ATOM 0 HH11 ARG A 6 12.321 9.476 1.773 1.00 1.00 H new ATOM 0 HH12 ARG A 6 12.414 10.054 3.440 1.00 1.00 H new ATOM 0 HH21 ARG A 6 10.804 7.189 4.726 1.00 1.00 H new ATOM 0 HH22 ARG A 6 11.542 8.741 5.136 1.00 1.00 H new ATOM 102 N CYS A 7 5.228 6.142 2.955 1.00 1.00 N ATOM 103 CA CYS A 7 3.967 6.362 2.207 1.00 1.00 C ATOM 104 C CYS A 7 3.624 7.817 1.879 1.00 1.00 C ATOM 105 O CYS A 7 4.119 8.752 2.480 1.00 1.00 O ATOM 106 CB CYS A 7 2.819 5.754 3.023 1.00 1.00 C ATOM 107 SG CYS A 7 1.189 6.482 2.746 1.00 1.00 S ATOM 0 H CYS A 7 5.225 6.498 3.911 1.00 1.00 H new ATOM 0 HA CYS A 7 4.111 5.884 1.238 1.00 1.00 H new ATOM 0 HB2 CYS A 7 2.763 4.689 2.799 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.062 5.845 4.082 1.00 1.00 H new ATOM 112 N TYR A 8 2.757 7.915 0.899 1.00 1.00 N ATOM 113 CA TYR A 8 2.239 9.210 0.377 1.00 1.00 C ATOM 114 C TYR A 8 0.727 9.080 0.587 1.00 1.00 C ATOM 115 O TYR A 8 0.109 9.869 1.275 1.00 1.00 O ATOM 116 CB TYR A 8 2.579 9.310 -1.098 1.00 1.00 C ATOM 117 CG TYR A 8 2.391 10.750 -1.616 1.00 1.00 C ATOM 118 CD1 TYR A 8 3.073 11.805 -1.036 1.00 1.00 C ATOM 119 CD2 TYR A 8 1.540 11.015 -2.673 1.00 1.00 C ATOM 120 CE1 TYR A 8 2.904 13.093 -1.502 1.00 1.00 C ATOM 121 CE2 TYR A 8 1.370 12.303 -3.136 1.00 1.00 C ATOM 122 CZ TYR A 8 2.052 13.352 -2.554 1.00 1.00 C ATOM 123 OH TYR A 8 1.882 14.640 -3.018 1.00 1.00 O ATOM 0 H TYR A 8 2.371 7.102 0.419 1.00 1.00 H new ATOM 0 HA TYR A 8 2.652 10.095 0.860 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.610 8.994 -1.259 1.00 1.00 H new ATOM 0 HB3 TYR A 8 1.945 8.630 -1.667 1.00 1.00 H new ATOM 0 HD1 TYR A 8 3.744 11.619 -0.211 1.00 1.00 H new ATOM 0 HD2 TYR A 8 1.002 10.204 -3.142 1.00 1.00 H new ATOM 0 HE1 TYR A 8 3.444 13.905 -1.038 1.00 1.00 H new ATOM 0 HE2 TYR A 8 0.698 12.492 -3.960 1.00 1.00 H new ATOM 0 HH TYR A 8 1.247 14.638 -3.764 1.00 1.00 H new ATOM 133 N ARG A 9 0.210 8.055 -0.039 1.00 1.00 N ATOM 134 CA ARG A 9 -1.246 7.731 0.025 1.00 1.00 C ATOM 135 C ARG A 9 -1.436 6.353 0.665 1.00 1.00 C ATOM 136 O ARG A 9 -0.496 5.594 0.802 1.00 1.00 O ATOM 137 CB ARG A 9 -1.857 7.677 -1.368 1.00 1.00 C ATOM 138 CG ARG A 9 -1.561 8.948 -2.187 1.00 1.00 C ATOM 139 CD ARG A 9 -2.125 10.207 -1.488 1.00 1.00 C ATOM 140 NE ARG A 9 -3.590 10.017 -1.258 1.00 1.00 N ATOM 141 CZ ARG A 9 -4.067 10.020 -0.041 1.00 1.00 C ATOM 142 NH1 ARG A 9 -4.250 11.162 0.554 1.00 1.00 N ATOM 143 NH2 ARG A 9 -4.345 8.881 0.527 1.00 1.00 N ATOM 0 H ARG A 9 0.755 7.409 -0.610 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.734 8.510 0.611 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.469 6.807 -1.899 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.936 7.545 -1.284 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -0.485 9.055 -2.321 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.999 8.854 -3.181 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -1.613 10.373 -0.540 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.951 11.090 -2.103 1.00 1.00 H new ATOM 0 HE ARG A 9 -4.218 9.885 -2.051 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -4.022 12.031 0.071 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -4.621 11.189 1.504 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -4.190 8.008 0.023 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -4.718 8.862 1.476 1.00 1.00 H new ATOM 157 N SER A 10 -2.667 6.095 1.024 1.00 1.00 N ATOM 158 CA SER A 10 -3.062 4.798 1.672 1.00 1.00 C ATOM 159 C SER A 10 -2.251 3.578 1.195 1.00 1.00 C ATOM 160 O SER A 10 -1.629 2.931 2.019 1.00 1.00 O ATOM 161 CB SER A 10 -4.554 4.524 1.419 1.00 1.00 C ATOM 162 OG SER A 10 -5.217 5.580 2.100 1.00 1.00 O ATOM 0 H SER A 10 -3.441 6.746 0.893 1.00 1.00 H new ATOM 0 HA SER A 10 -2.850 4.923 2.734 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.786 4.528 0.354 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.852 3.550 1.806 1.00 1.00 H new ATOM 0 HG SER A 10 -6.186 5.484 1.989 1.00 1.00 H new ATOM 168 N PRO A 11 -2.264 3.277 -0.084 1.00 1.00 N ATOM 169 CA PRO A 11 -1.465 2.162 -0.633 1.00 1.00 C ATOM 170 C PRO A 11 0.032 2.396 -0.442 1.00 1.00 C ATOM 171 O PRO A 11 0.562 2.054 0.593 1.00 1.00 O ATOM 172 CB PRO A 11 -1.908 2.091 -2.107 1.00 1.00 C ATOM 173 CG PRO A 11 -2.249 3.566 -2.420 1.00 1.00 C ATOM 174 CD PRO A 11 -3.028 3.966 -1.171 1.00 1.00 C ATOM 0 HA PRO A 11 -1.633 1.212 -0.126 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.116 1.711 -2.752 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.770 1.437 -2.242 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.355 4.174 -2.559 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -2.846 3.666 -3.326 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.047 5.047 -1.032 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.065 3.632 -1.214 1.00 1.00 H new ATOM 182 N ASP A 12 0.652 2.981 -1.442 1.00 1.00 N ATOM 183 CA ASP A 12 2.119 3.301 -1.473 1.00 1.00 C ATOM 184 C ASP A 12 2.904 2.148 -0.804 1.00 1.00 C ATOM 185 O ASP A 12 3.943 2.312 -0.194 1.00 1.00 O ATOM 186 CB ASP A 12 2.305 4.647 -0.731 1.00 1.00 C ATOM 187 CG ASP A 12 3.610 5.349 -1.165 1.00 1.00 C ATOM 188 OD1 ASP A 12 4.668 4.772 -0.973 1.00 1.00 O ATOM 189 OD2 ASP A 12 3.473 6.447 -1.676 1.00 1.00 O ATOM 0 H ASP A 12 0.166 3.267 -2.292 1.00 1.00 H new ATOM 0 HA ASP A 12 2.500 3.398 -2.490 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.454 5.298 -0.934 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.323 4.473 0.345 1.00 1.00 H new ATOM 194 N CYS A 13 2.313 0.997 -0.979 1.00 1.00 N ATOM 195 CA CYS A 13 2.843 -0.277 -0.438 1.00 1.00 C ATOM 196 C CYS A 13 2.093 -1.522 -0.942 1.00 1.00 C ATOM 197 O CYS A 13 2.632 -2.603 -0.807 1.00 1.00 O ATOM 198 CB CYS A 13 2.751 -0.251 1.055 1.00 1.00 C ATOM 199 SG CYS A 13 3.508 -1.657 1.905 1.00 1.00 S ATOM 0 H CYS A 13 1.443 0.890 -1.501 1.00 1.00 H new ATOM 0 HA CYS A 13 3.873 -0.354 -0.785 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.220 0.665 1.415 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.699 -0.202 1.336 1.00 1.00 H new ATOM 204 N TYR A 14 0.901 -1.372 -1.487 1.00 1.00 N ATOM 205 CA TYR A 14 0.105 -2.536 -2.002 1.00 1.00 C ATOM 206 C TYR A 14 1.020 -3.546 -2.687 1.00 1.00 C ATOM 207 O TYR A 14 1.126 -4.670 -2.247 1.00 1.00 O ATOM 208 CB TYR A 14 -0.941 -2.007 -3.009 1.00 1.00 C ATOM 209 CG TYR A 14 -2.239 -1.420 -2.390 1.00 1.00 C ATOM 210 CD1 TYR A 14 -2.477 -1.306 -1.030 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.219 -0.997 -3.270 1.00 1.00 C ATOM 212 CE1 TYR A 14 -3.675 -0.784 -0.579 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.409 -0.476 -2.813 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.644 -0.366 -1.463 1.00 1.00 C ATOM 215 OH TYR A 14 -5.836 0.149 -1.001 1.00 1.00 O ATOM 0 H TYR A 14 0.439 -0.469 -1.597 1.00 1.00 H new ATOM 0 HA TYR A 14 -0.392 -3.036 -1.171 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.472 -1.236 -3.620 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.217 -2.821 -3.679 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -1.726 -1.625 -0.322 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.048 -1.077 -4.333 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -3.853 -0.703 0.483 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.161 -0.153 -3.518 1.00 1.00 H new ATOM 0 HH TYR A 14 -6.403 0.395 -1.762 1.00 1.00 H new ATOM 225 N SER A 15 1.654 -3.098 -3.732 1.00 1.00 N ATOM 226 CA SER A 15 2.594 -3.970 -4.509 1.00 1.00 C ATOM 227 C SER A 15 3.591 -4.706 -3.594 1.00 1.00 C ATOM 228 O SER A 15 3.799 -5.899 -3.716 1.00 1.00 O ATOM 229 CB SER A 15 3.361 -3.100 -5.514 1.00 1.00 C ATOM 230 OG SER A 15 2.339 -2.561 -6.338 1.00 1.00 O ATOM 0 H SER A 15 1.563 -2.148 -4.092 1.00 1.00 H new ATOM 0 HA SER A 15 2.006 -4.728 -5.026 1.00 1.00 H new ATOM 0 HB2 SER A 15 3.928 -2.315 -5.014 1.00 1.00 H new ATOM 0 HB3 SER A 15 4.073 -3.689 -6.092 1.00 1.00 H new ATOM 0 HG SER A 15 2.740 -1.982 -7.019 1.00 1.00 H new ATOM 236 N ALA A 16 4.174 -3.950 -2.698 1.00 1.00 N ATOM 237 CA ALA A 16 5.169 -4.520 -1.735 1.00 1.00 C ATOM 238 C ALA A 16 4.550 -5.632 -0.876 1.00 1.00 C ATOM 239 O ALA A 16 5.130 -6.684 -0.680 1.00 1.00 O ATOM 240 CB ALA A 16 5.696 -3.394 -0.828 1.00 1.00 C ATOM 0 H ALA A 16 4.002 -2.950 -2.591 1.00 1.00 H new ATOM 0 HA ALA A 16 5.988 -4.958 -2.306 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.421 -3.803 -0.124 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.175 -2.629 -1.439 1.00 1.00 H new ATOM 0 HB3 ALA A 16 4.866 -2.952 -0.277 1.00 1.00 H new ATOM 246 N CYS A 17 3.368 -5.364 -0.386 1.00 1.00 N ATOM 247 CA CYS A 17 2.681 -6.372 0.458 1.00 1.00 C ATOM 248 C CYS A 17 2.452 -7.577 -0.440 1.00 1.00 C ATOM 249 O CYS A 17 2.766 -8.681 -0.062 1.00 1.00 O ATOM 250 CB CYS A 17 1.332 -5.843 0.959 1.00 1.00 C ATOM 251 SG CYS A 17 0.589 -6.801 2.304 1.00 1.00 S ATOM 0 H CYS A 17 2.855 -4.495 -0.535 1.00 1.00 H new ATOM 0 HA CYS A 17 3.279 -6.616 1.336 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.464 -4.814 1.295 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.634 -5.818 0.122 1.00 1.00 H new ATOM 256 N LYS A 18 1.920 -7.342 -1.611 1.00 1.00 N ATOM 257 CA LYS A 18 1.662 -8.454 -2.571 1.00 1.00 C ATOM 258 C LYS A 18 2.890 -9.354 -2.700 1.00 1.00 C ATOM 259 O LYS A 18 2.784 -10.557 -2.585 1.00 1.00 O ATOM 260 CB LYS A 18 1.331 -7.870 -3.941 1.00 1.00 C ATOM 261 CG LYS A 18 0.696 -8.958 -4.839 1.00 1.00 C ATOM 262 CD LYS A 18 0.342 -8.437 -6.259 1.00 1.00 C ATOM 263 CE LYS A 18 1.595 -7.998 -7.057 1.00 1.00 C ATOM 264 NZ LYS A 18 2.126 -6.699 -6.552 1.00 1.00 N ATOM 0 H LYS A 18 1.651 -6.417 -1.946 1.00 1.00 H new ATOM 0 HA LYS A 18 0.827 -9.047 -2.198 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.644 -7.030 -3.832 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.236 -7.483 -4.409 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.385 -9.798 -4.927 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -0.207 -9.336 -4.360 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -0.181 -9.219 -6.810 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.344 -7.594 -6.173 1.00 1.00 H new ATOM 0 HE2 LYS A 18 2.366 -8.764 -6.979 1.00 1.00 H new ATOM 0 HE3 LYS A 18 1.343 -7.905 -8.113 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.271 -6.049 -7.351 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.446 -6.282 -5.885 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.032 -6.859 -6.067 1.00 1.00 H new ATOM 278 N LYS A 19 4.029 -8.750 -2.935 1.00 1.00 N ATOM 279 CA LYS A 19 5.253 -9.609 -3.066 1.00 1.00 C ATOM 280 C LYS A 19 5.656 -10.217 -1.707 1.00 1.00 C ATOM 281 O LYS A 19 6.249 -11.278 -1.675 1.00 1.00 O ATOM 282 CB LYS A 19 6.440 -8.787 -3.650 1.00 1.00 C ATOM 283 CG LYS A 19 6.901 -7.667 -2.735 1.00 1.00 C ATOM 284 CD LYS A 19 8.178 -7.036 -3.313 1.00 1.00 C ATOM 285 CE LYS A 19 8.730 -6.041 -2.291 1.00 1.00 C ATOM 286 NZ LYS A 19 9.958 -5.385 -2.822 1.00 1.00 N ATOM 0 H LYS A 19 4.167 -7.745 -3.039 1.00 1.00 H new ATOM 0 HA LYS A 19 5.013 -10.423 -3.750 1.00 1.00 H new ATOM 0 HB2 LYS A 19 7.277 -9.458 -3.843 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.143 -8.364 -4.610 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.119 -6.913 -2.640 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.093 -8.054 -1.734 1.00 1.00 H new ATOM 0 HD2 LYS A 19 8.918 -7.807 -3.529 1.00 1.00 H new ATOM 0 HD3 LYS A 19 7.959 -6.531 -4.254 1.00 1.00 H new ATOM 0 HE2 LYS A 19 7.976 -5.287 -2.063 1.00 1.00 H new ATOM 0 HE3 LYS A 19 8.959 -6.556 -1.358 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 10.323 -4.711 -2.119 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 10.680 -6.107 -3.018 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 9.728 -4.878 -3.700 1.00 1.00 H new ATOM 300 N LEU A 20 5.325 -9.545 -0.627 1.00 1.00 N ATOM 301 CA LEU A 20 5.679 -10.078 0.724 1.00 1.00 C ATOM 302 C LEU A 20 4.773 -11.235 1.201 1.00 1.00 C ATOM 303 O LEU A 20 5.281 -12.266 1.606 1.00 1.00 O ATOM 304 CB LEU A 20 5.604 -8.922 1.749 1.00 1.00 C ATOM 305 CG LEU A 20 6.768 -7.916 1.531 1.00 1.00 C ATOM 306 CD1 LEU A 20 6.478 -6.633 2.337 1.00 1.00 C ATOM 307 CD2 LEU A 20 8.092 -8.521 2.056 1.00 1.00 C ATOM 0 H LEU A 20 4.827 -8.655 -0.625 1.00 1.00 H new ATOM 0 HA LEU A 20 6.686 -10.488 0.646 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.649 -8.406 1.653 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.649 -9.324 2.761 1.00 1.00 H new ATOM 0 HG LEU A 20 6.855 -7.696 0.467 1.00 1.00 H new ATOM 0 HD11 LEU A 20 7.290 -5.920 2.191 1.00 1.00 H new ATOM 0 HD12 LEU A 20 5.542 -6.192 1.995 1.00 1.00 H new ATOM 0 HD13 LEU A 20 6.398 -6.879 3.396 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.904 -7.811 1.900 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.997 -8.736 3.120 1.00 1.00 H new ATOM 0 HD23 LEU A 20 8.309 -9.444 1.518 1.00 1.00 H new ATOM 319 N VAL A 21 3.478 -11.050 1.146 1.00 1.00 N ATOM 320 CA VAL A 21 2.487 -12.061 1.572 1.00 1.00 C ATOM 321 C VAL A 21 1.731 -12.665 0.376 1.00 1.00 C ATOM 322 O VAL A 21 1.418 -13.841 0.404 1.00 1.00 O ATOM 323 CB VAL A 21 1.511 -11.378 2.547 1.00 1.00 C ATOM 324 CG1 VAL A 21 2.230 -11.090 3.886 1.00 1.00 C ATOM 325 CG2 VAL A 21 0.949 -10.043 2.004 1.00 1.00 C ATOM 0 H VAL A 21 3.056 -10.188 0.802 1.00 1.00 H new ATOM 0 HA VAL A 21 3.000 -12.890 2.059 1.00 1.00 H new ATOM 0 HB VAL A 21 0.676 -12.065 2.682 1.00 1.00 H new ATOM 0 HG11 VAL A 21 1.537 -10.606 4.574 1.00 1.00 H new ATOM 0 HG12 VAL A 21 2.579 -12.027 4.321 1.00 1.00 H new ATOM 0 HG13 VAL A 21 3.082 -10.433 3.708 1.00 1.00 H new ATOM 0 HG21 VAL A 21 0.268 -9.610 2.736 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.770 -9.351 1.819 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.412 -10.226 1.073 1.00 1.00 H new ATOM 335 N GLY A 22 1.453 -11.865 -0.623 1.00 1.00 N ATOM 336 CA GLY A 22 0.724 -12.366 -1.822 1.00 1.00 C ATOM 337 C GLY A 22 -0.408 -11.460 -2.307 1.00 1.00 C ATOM 338 O GLY A 22 -0.805 -11.571 -3.451 1.00 1.00 O ATOM 0 H GLY A 22 1.704 -10.877 -0.657 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.438 -12.499 -2.635 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.312 -13.349 -1.595 1.00 1.00 H new ATOM 342 N LYS A 23 -0.900 -10.597 -1.449 1.00 1.00 N ATOM 343 CA LYS A 23 -2.023 -9.675 -1.837 1.00 1.00 C ATOM 344 C LYS A 23 -1.618 -8.190 -1.785 1.00 1.00 C ATOM 345 O LYS A 23 -0.955 -7.769 -0.858 1.00 1.00 O ATOM 346 CB LYS A 23 -3.230 -9.871 -0.878 1.00 1.00 C ATOM 347 CG LYS A 23 -3.912 -11.271 -0.974 1.00 1.00 C ATOM 348 CD LYS A 23 -3.000 -12.469 -0.583 1.00 1.00 C ATOM 349 CE LYS A 23 -2.350 -12.274 0.796 1.00 1.00 C ATOM 350 NZ LYS A 23 -1.432 -13.413 1.084 1.00 1.00 N ATOM 0 H LYS A 23 -0.571 -10.489 -0.489 1.00 1.00 H new ATOM 0 HA LYS A 23 -2.286 -9.929 -2.864 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.893 -9.715 0.147 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.974 -9.103 -1.089 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.791 -11.276 -0.330 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.264 -11.419 -1.995 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.589 -13.386 -0.579 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.222 -12.593 -1.336 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -1.798 -11.334 0.819 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.119 -12.211 1.566 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -0.930 -13.237 1.978 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -1.983 -14.291 1.163 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -0.741 -13.506 0.312 1.00 1.00 H new ATOM 364 N ALA A 24 -2.036 -7.472 -2.803 1.00 1.00 N ATOM 365 CA ALA A 24 -1.757 -6.001 -2.941 1.00 1.00 C ATOM 366 C ALA A 24 -2.592 -5.191 -1.934 1.00 1.00 C ATOM 367 O ALA A 24 -3.493 -4.457 -2.291 1.00 1.00 O ATOM 368 CB ALA A 24 -2.081 -5.600 -4.393 1.00 1.00 C ATOM 0 H ALA A 24 -2.580 -7.860 -3.574 1.00 1.00 H new ATOM 0 HA ALA A 24 -0.711 -5.787 -2.722 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -1.889 -4.536 -4.528 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -1.453 -6.171 -5.077 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.130 -5.809 -4.603 1.00 1.00 H new ATOM 374 N THR A 25 -2.247 -5.364 -0.690 1.00 1.00 N ATOM 375 CA THR A 25 -2.897 -4.713 0.449 1.00 1.00 C ATOM 376 C THR A 25 -1.928 -3.877 1.296 1.00 1.00 C ATOM 377 O THR A 25 -0.765 -3.729 0.971 1.00 1.00 O ATOM 378 CB THR A 25 -3.506 -5.849 1.237 1.00 1.00 C ATOM 379 OG1 THR A 25 -2.536 -6.888 1.325 1.00 1.00 O ATOM 380 CG2 THR A 25 -4.728 -6.474 0.546 1.00 1.00 C ATOM 0 H THR A 25 -1.482 -5.980 -0.415 1.00 1.00 H new ATOM 0 HA THR A 25 -3.643 -3.989 0.121 1.00 1.00 H new ATOM 0 HB THR A 25 -3.812 -5.442 2.201 1.00 1.00 H new ATOM 0 HG1 THR A 25 -1.769 -6.576 1.848 1.00 1.00 H new ATOM 0 HG21 THR A 25 -5.120 -7.284 1.162 1.00 1.00 H new ATOM 0 HG22 THR A 25 -5.498 -5.715 0.412 1.00 1.00 H new ATOM 0 HG23 THR A 25 -4.434 -6.868 -0.427 1.00 1.00 H new ATOM 388 N GLY A 26 -2.468 -3.359 2.370 1.00 1.00 N ATOM 389 CA GLY A 26 -1.690 -2.521 3.328 1.00 1.00 C ATOM 390 C GLY A 26 -2.174 -1.086 3.363 1.00 1.00 C ATOM 391 O GLY A 26 -2.732 -0.592 2.404 1.00 1.00 O ATOM 0 H GLY A 26 -3.446 -3.488 2.628 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -1.764 -2.951 4.327 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -0.636 -2.540 3.050 1.00 1.00 H new ATOM 395 N LYS A 27 -1.936 -0.460 4.482 1.00 1.00 N ATOM 396 CA LYS A 27 -2.352 0.948 4.649 1.00 1.00 C ATOM 397 C LYS A 27 -1.142 1.810 5.012 1.00 1.00 C ATOM 398 O LYS A 27 -0.044 1.330 5.210 1.00 1.00 O ATOM 399 CB LYS A 27 -3.451 1.056 5.762 1.00 1.00 C ATOM 400 CG LYS A 27 -3.071 0.323 7.073 1.00 1.00 C ATOM 401 CD LYS A 27 -3.538 -1.156 7.062 1.00 1.00 C ATOM 402 CE LYS A 27 -5.078 -1.260 7.132 1.00 1.00 C ATOM 403 NZ LYS A 27 -5.585 -0.636 8.385 1.00 1.00 N ATOM 0 H LYS A 27 -1.468 -0.872 5.289 1.00 1.00 H new ATOM 0 HA LYS A 27 -2.771 1.309 3.710 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.633 2.108 5.982 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.385 0.644 5.381 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.990 0.362 7.211 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -3.520 0.840 7.921 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -3.179 -1.646 6.157 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -3.097 -1.685 7.907 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -5.522 -0.766 6.267 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -5.380 -2.306 7.091 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -6.546 -0.982 8.581 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -4.958 -0.887 9.176 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -5.606 0.398 8.274 1.00 1.00 H new ATOM 417 N CYS A 28 -1.434 3.081 5.089 1.00 1.00 N ATOM 418 CA CYS A 28 -0.420 4.119 5.422 1.00 1.00 C ATOM 419 C CYS A 28 -0.560 4.397 6.907 1.00 1.00 C ATOM 420 O CYS A 28 -1.543 4.935 7.382 1.00 1.00 O ATOM 421 CB CYS A 28 -0.740 5.326 4.598 1.00 1.00 C ATOM 422 SG CYS A 28 0.380 6.737 4.574 1.00 1.00 S ATOM 0 H CYS A 28 -2.370 3.453 4.928 1.00 1.00 H new ATOM 0 HA CYS A 28 0.605 3.815 5.210 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.858 4.991 3.568 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.712 5.692 4.927 1.00 1.00 H new ATOM 427 N THR A 29 0.467 3.993 7.572 1.00 1.00 N ATOM 428 CA THR A 29 0.553 4.151 9.059 1.00 1.00 C ATOM 429 C THR A 29 1.849 4.826 9.485 1.00 1.00 C ATOM 430 O THR A 29 2.928 4.323 9.248 1.00 1.00 O ATOM 431 CB THR A 29 0.479 2.787 9.680 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.701 2.204 9.157 1.00 1.00 O ATOM 433 CG2 THR A 29 0.295 2.822 11.195 1.00 1.00 C ATOM 0 H THR A 29 1.280 3.546 7.148 1.00 1.00 H new ATOM 0 HA THR A 29 -0.271 4.783 9.390 1.00 1.00 H new ATOM 0 HB THR A 29 1.405 2.254 9.466 1.00 1.00 H new ATOM 0 HG1 THR A 29 -1.075 1.578 9.812 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.249 1.803 11.580 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.135 3.345 11.652 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.631 3.343 11.437 1.00 1.00 H new ATOM 441 N ASN A 30 1.666 5.946 10.124 1.00 1.00 N ATOM 442 CA ASN A 30 2.794 6.789 10.637 1.00 1.00 C ATOM 443 C ASN A 30 3.808 7.010 9.490 1.00 1.00 C ATOM 444 O ASN A 30 5.009 6.925 9.662 1.00 1.00 O ATOM 445 CB ASN A 30 3.420 6.030 11.837 1.00 1.00 C ATOM 446 CG ASN A 30 4.288 6.966 12.693 1.00 1.00 C ATOM 447 OD1 ASN A 30 5.273 7.521 12.254 1.00 1.00 O ATOM 448 ND2 ASN A 30 3.939 7.159 13.934 1.00 1.00 N ATOM 0 H ASN A 30 0.743 6.331 10.322 1.00 1.00 H new ATOM 0 HA ASN A 30 2.463 7.772 10.973 1.00 1.00 H new ATOM 0 HB2 ASN A 30 2.629 5.600 12.451 1.00 1.00 H new ATOM 0 HB3 ASN A 30 4.026 5.201 11.471 1.00 1.00 H new ATOM 0 HD21 ASN A 30 4.493 7.774 14.530 1.00 1.00 H new ATOM 0 HD22 ASN A 30 3.112 6.695 14.309 1.00 1.00 H new ATOM 455 N GLY A 31 3.249 7.294 8.340 1.00 1.00 N ATOM 456 CA GLY A 31 4.037 7.540 7.104 1.00 1.00 C ATOM 457 C GLY A 31 4.857 6.332 6.632 1.00 1.00 C ATOM 458 O GLY A 31 5.756 6.477 5.837 1.00 1.00 O ATOM 0 H GLY A 31 2.240 7.367 8.209 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.357 7.838 6.306 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.712 8.378 7.277 1.00 1.00 H new ATOM 462 N ARG A 32 4.517 5.176 7.148 1.00 1.00 N ATOM 463 CA ARG A 32 5.206 3.894 6.799 1.00 1.00 C ATOM 464 C ARG A 32 4.142 2.858 6.465 1.00 1.00 C ATOM 465 O ARG A 32 2.997 3.012 6.824 1.00 1.00 O ATOM 466 CB ARG A 32 5.991 3.366 7.973 1.00 1.00 C ATOM 467 CG ARG A 32 6.982 4.418 8.464 1.00 1.00 C ATOM 468 CD ARG A 32 7.568 3.944 9.782 1.00 1.00 C ATOM 469 NE ARG A 32 8.412 2.740 9.530 1.00 1.00 N ATOM 470 CZ ARG A 32 8.101 1.592 10.074 1.00 1.00 C ATOM 471 NH1 ARG A 32 8.384 1.394 11.332 1.00 1.00 N ATOM 472 NH2 ARG A 32 7.518 0.682 9.344 1.00 1.00 N ATOM 0 H ARG A 32 3.760 5.066 7.823 1.00 1.00 H new ATOM 0 HA ARG A 32 5.880 4.078 5.963 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.311 3.092 8.780 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.525 2.460 7.685 1.00 1.00 H new ATOM 0 HG2 ARG A 32 7.773 4.567 7.729 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.483 5.378 8.594 1.00 1.00 H new ATOM 0 HD2 ARG A 32 8.165 4.735 10.235 1.00 1.00 H new ATOM 0 HD3 ARG A 32 6.770 3.705 10.485 1.00 1.00 H new ATOM 0 HE ARG A 32 9.235 2.812 8.931 1.00 1.00 H new ATOM 0 HH11 ARG A 32 8.840 2.128 11.874 1.00 1.00 H new ATOM 0 HH12 ARG A 32 8.149 0.505 11.774 1.00 1.00 H new ATOM 0 HH21 ARG A 32 7.311 0.871 8.363 1.00 1.00 H new ATOM 0 HH22 ARG A 32 7.269 -0.218 9.754 1.00 1.00 H new ATOM 486 N CYS A 33 4.544 1.818 5.786 1.00 1.00 N ATOM 487 CA CYS A 33 3.548 0.766 5.429 1.00 1.00 C ATOM 488 C CYS A 33 3.102 -0.088 6.599 1.00 1.00 C ATOM 489 O CYS A 33 3.908 -0.441 7.439 1.00 1.00 O ATOM 490 CB CYS A 33 4.088 -0.209 4.443 1.00 1.00 C ATOM 491 SG CYS A 33 2.925 -1.442 3.823 1.00 1.00 S ATOM 0 H CYS A 33 5.499 1.652 5.468 1.00 1.00 H new ATOM 0 HA CYS A 33 2.715 1.347 5.034 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.484 0.347 3.593 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.928 -0.730 4.902 1.00 1.00 H new ATOM 496 N ASP A 34 1.835 -0.390 6.603 1.00 1.00 N ATOM 497 CA ASP A 34 1.257 -1.249 7.670 1.00 1.00 C ATOM 498 C ASP A 34 0.334 -2.261 6.984 1.00 1.00 C ATOM 499 O ASP A 34 -0.827 -1.984 6.790 1.00 1.00 O ATOM 500 CB ASP A 34 0.509 -0.359 8.650 1.00 1.00 C ATOM 501 CG ASP A 34 -0.062 -1.167 9.828 1.00 1.00 C ATOM 502 OD1 ASP A 34 -0.994 -1.922 9.592 1.00 1.00 O ATOM 503 OD2 ASP A 34 0.461 -0.984 10.913 1.00 1.00 O ATOM 0 H ASP A 34 1.166 -0.073 5.901 1.00 1.00 H new ATOM 0 HA ASP A 34 2.018 -1.791 8.232 1.00 1.00 H new ATOM 0 HB2 ASP A 34 1.181 0.411 9.028 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.302 0.152 8.132 1.00 1.00 H new ATOM 508 N CYS A 35 0.873 -3.402 6.618 1.00 1.00 N ATOM 509 CA CYS A 35 0.033 -4.447 5.943 1.00 1.00 C ATOM 510 C CYS A 35 0.095 -5.776 6.730 1.00 1.00 C ATOM 511 O CYS A 35 0.099 -6.826 6.105 1.00 1.00 O ATOM 512 CB CYS A 35 0.564 -4.609 4.490 1.00 1.00 C ATOM 513 SG CYS A 35 -0.523 -5.472 3.335 1.00 1.00 S ATOM 514 OXT CYS A 35 0.127 -5.662 7.945 1.00 1.00 O ATOM 0 H CYS A 35 1.852 -3.654 6.756 1.00 1.00 H new ATOM 0 HA CYS A 35 -1.015 -4.149 5.916 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.772 -3.617 4.089 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.514 -5.142 4.530 1.00 1.00 H new