USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0094 K(o=-0.0094,f=-1.1) USER MOD Single : A 17 LYS NZ :NH3+ 166:sc=-0.000422 (180deg=-0.0664) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0655 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0277 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N ALA A 8 7.126 -14.614 -14.028 1.00 42.35 N ATOM 100 CA ALA A 8 8.219 -14.417 -14.971 1.00 21.41 C ATOM 101 C ALA A 8 9.137 -13.287 -14.518 1.00 62.40 C ATOM 102 O ALA A 8 9.815 -12.661 -15.332 1.00 64.32 O ATOM 103 CB ALA A 8 7.673 -14.130 -16.362 1.00 43.33 C ATOM 0 HA ALA A 8 8.805 -15.335 -15.006 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.501 -13.985 -17.055 1.00 43.33 H new ATOM 0 HB2 ALA A 8 7.064 -14.971 -16.695 1.00 43.33 H new ATOM 0 HB3 ALA A 8 7.061 -13.228 -16.334 1.00 43.33 H new ATOM 109 N SER A 9 9.153 -13.030 -13.214 1.00 22.43 N ATOM 110 CA SER A 9 9.985 -11.972 -12.653 1.00 5.15 C ATOM 111 C SER A 9 11.197 -12.557 -11.934 1.00 0.41 C ATOM 112 O SER A 9 11.114 -13.619 -11.317 1.00 24.12 O ATOM 113 CB SER A 9 9.170 -11.112 -11.685 1.00 25.31 C ATOM 114 OG SER A 9 8.094 -10.474 -12.351 1.00 53.42 O ATOM 0 H SER A 9 8.599 -13.540 -12.526 1.00 22.43 H new ATOM 0 HA SER A 9 10.338 -11.348 -13.474 1.00 5.15 H new ATOM 0 HB2 SER A 9 8.784 -11.734 -10.877 1.00 25.31 H new ATOM 0 HB3 SER A 9 9.815 -10.362 -11.229 1.00 25.31 H new ATOM 0 HG SER A 9 7.588 -9.932 -11.710 1.00 53.42 H new ATOM 120 N ARG A 10 12.323 -11.856 -12.019 1.00 50.11 N ATOM 121 CA ARG A 10 13.552 -12.304 -11.378 1.00 34.34 C ATOM 122 C ARG A 10 13.464 -12.152 -9.863 1.00 72.10 C ATOM 123 O ARG A 10 12.637 -11.396 -9.352 1.00 31.13 O ATOM 124 CB ARG A 10 14.749 -11.514 -11.912 1.00 33.42 C ATOM 125 CG ARG A 10 15.021 -11.744 -13.389 1.00 13.14 C ATOM 126 CD ARG A 10 16.508 -11.678 -13.698 1.00 44.41 C ATOM 127 NE ARG A 10 16.928 -10.334 -14.087 1.00 11.22 N ATOM 128 CZ ARG A 10 18.129 -10.052 -14.580 1.00 12.24 C ATOM 129 NH1 ARG A 10 19.024 -11.017 -14.745 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 18.435 -8.805 -14.910 1.00 12.20 N ATOM 0 H ARG A 10 12.409 -10.975 -12.526 1.00 50.11 H new ATOM 0 HA ARG A 10 13.688 -13.360 -11.612 1.00 34.34 H new ATOM 0 HB2 ARG A 10 14.576 -10.451 -11.745 1.00 33.42 H new ATOM 0 HB3 ARG A 10 15.637 -11.786 -11.341 1.00 33.42 H new ATOM 0 HG2 ARG A 10 14.630 -12.717 -13.685 1.00 13.14 H new ATOM 0 HG3 ARG A 10 14.492 -10.995 -13.978 1.00 13.14 H new ATOM 0 HD2 ARG A 10 17.074 -11.995 -12.823 1.00 44.41 H new ATOM 0 HD3 ARG A 10 16.743 -12.377 -14.500 1.00 44.41 H new ATOM 0 HE ARG A 10 16.262 -9.570 -13.974 1.00 11.22 H new ATOM 0 HH11 ARG A 10 18.791 -11.977 -14.493 1.00 61.42 H new ATOM 0 HH12 ARG A 10 19.946 -10.799 -15.124 1.00 61.42 H new ATOM 0 HH21 ARG A 10 17.748 -8.061 -14.785 1.00 12.20 H new ATOM 0 HH22 ARG A 10 19.357 -8.589 -15.288 1.00 12.20 H new ATOM 144 N CYS A 11 14.320 -12.875 -9.149 1.00 65.31 N ATOM 145 CA CYS A 11 14.338 -12.823 -7.692 1.00 73.31 C ATOM 146 C CYS A 11 15.503 -13.635 -7.132 1.00 31.33 C ATOM 147 O CYS A 11 16.123 -14.422 -7.847 1.00 31.22 O ATOM 148 CB CYS A 11 13.017 -13.347 -7.125 1.00 34.22 C ATOM 149 SG CYS A 11 12.803 -15.149 -7.286 1.00 75.14 S ATOM 0 H CYS A 11 15.011 -13.505 -9.556 1.00 65.31 H new ATOM 0 HA CYS A 11 14.467 -11.783 -7.393 1.00 73.31 H new ATOM 0 HB2 CYS A 11 12.954 -13.077 -6.071 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.192 -12.847 -7.632 1.00 34.22 H new ATOM 154 N SER A 12 15.792 -13.437 -5.850 1.00 0.14 N ATOM 155 CA SER A 12 16.885 -14.148 -5.196 1.00 52.12 C ATOM 156 C SER A 12 16.401 -14.830 -3.919 1.00 40.24 C ATOM 157 O SER A 12 15.361 -14.484 -3.356 1.00 64.52 O ATOM 158 CB SER A 12 18.026 -13.183 -4.871 1.00 31.51 C ATOM 159 OG SER A 12 18.947 -13.104 -5.944 1.00 44.41 O ATOM 0 H SER A 12 15.286 -12.791 -5.244 1.00 0.14 H new ATOM 0 HA SER A 12 17.250 -14.914 -5.881 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.621 -12.193 -4.662 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.541 -13.514 -3.969 1.00 31.51 H new ATOM 0 HG SER A 12 19.666 -12.480 -5.713 1.00 44.41 H new ATOM 165 N PRO A 13 17.170 -15.824 -3.453 1.00 24.32 N ATOM 166 CA PRO A 13 16.842 -16.576 -2.238 1.00 60.42 C ATOM 167 C PRO A 13 16.993 -15.733 -0.976 1.00 71.01 C ATOM 168 O PRO A 13 16.352 -15.999 0.041 1.00 74.03 O ATOM 169 CB PRO A 13 17.859 -17.719 -2.242 1.00 4.45 C ATOM 170 CG PRO A 13 19.012 -17.198 -3.030 1.00 53.31 C ATOM 171 CD PRO A 13 18.422 -16.289 -4.073 1.00 1.04 C ATOM 0 HA PRO A 13 15.805 -16.911 -2.234 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.160 -17.985 -1.229 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.443 -18.618 -2.697 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.710 -16.657 -2.390 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.569 -18.013 -3.492 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.088 -15.458 -4.305 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.235 -16.818 -5.008 1.00 1.04 H new ATOM 179 N LYS A 14 17.843 -14.716 -1.048 1.00 72.01 N ATOM 180 CA LYS A 14 18.078 -13.832 0.089 1.00 72.32 C ATOM 181 C LYS A 14 16.962 -12.801 0.215 1.00 63.30 C ATOM 182 O LYS A 14 16.543 -12.457 1.320 1.00 12.54 O ATOM 183 CB LYS A 14 19.426 -13.123 -0.060 1.00 14.54 C ATOM 184 CG LYS A 14 19.535 -12.278 -1.317 1.00 61.00 C ATOM 185 CD LYS A 14 20.903 -11.630 -1.438 1.00 45.10 C ATOM 186 CE LYS A 14 20.856 -10.384 -2.307 1.00 32.43 C ATOM 187 NZ LYS A 14 22.172 -9.689 -2.355 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.382 -14.482 -1.882 1.00 72.01 H new ATOM 0 HA LYS A 14 18.092 -14.440 0.993 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.590 -12.487 0.810 1.00 14.54 H new ATOM 0 HB3 LYS A 14 20.221 -13.869 -0.064 1.00 14.54 H new ATOM 0 HG2 LYS A 14 19.348 -12.901 -2.192 1.00 61.00 H new ATOM 0 HG3 LYS A 14 18.766 -11.506 -1.305 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.272 -11.369 -0.446 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.608 -12.344 -1.863 1.00 45.10 H new ATOM 0 HE2 LYS A 14 20.553 -10.658 -3.318 1.00 32.43 H new ATOM 0 HE3 LYS A 14 20.099 -9.701 -1.921 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 22.097 -8.845 -2.958 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 22.450 -9.405 -1.394 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 22.890 -10.331 -2.747 1.00 64.13 H new ATOM 201 N ASN A 15 16.481 -12.312 -0.924 1.00 73.33 N ATOM 202 CA ASN A 15 15.411 -11.321 -0.940 1.00 14.32 C ATOM 203 C ASN A 15 14.331 -11.702 -1.948 1.00 31.45 C ATOM 204 O ASN A 15 14.263 -11.141 -3.042 1.00 73.52 O ATOM 205 CB ASN A 15 15.975 -9.938 -1.277 1.00 20.35 C ATOM 206 CG ASN A 15 16.884 -9.403 -0.188 1.00 54.24 C ATOM 207 OD1 ASN A 15 16.700 -9.702 0.991 1.00 4.04 O ATOM 208 ND2 ASN A 15 17.872 -8.607 -0.581 1.00 75.12 N ATOM 0 H ASN A 15 16.815 -12.586 -1.848 1.00 73.33 H new ATOM 0 HA ASN A 15 14.961 -11.291 0.052 1.00 14.32 H new ATOM 0 HB2 ASN A 15 16.529 -9.993 -2.214 1.00 20.35 H new ATOM 0 HB3 ASN A 15 15.152 -9.241 -1.434 1.00 20.35 H new ATOM 0 HD21 ASN A 15 18.516 -8.216 0.106 1.00 75.12 H new ATOM 0 HD22 ASN A 15 17.986 -8.386 -1.570 1.00 75.12 H new ATOM 215 N ASP A 16 13.490 -12.658 -1.571 1.00 24.31 N ATOM 216 CA ASP A 16 12.411 -13.113 -2.441 1.00 0.44 C ATOM 217 C ASP A 16 11.130 -12.329 -2.173 1.00 51.11 C ATOM 218 O ASP A 16 10.473 -12.522 -1.150 1.00 12.13 O ATOM 219 CB ASP A 16 12.161 -14.608 -2.237 1.00 11.43 C ATOM 220 CG ASP A 16 10.810 -15.047 -2.768 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.155 -15.883 -2.110 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.407 -14.553 -3.843 1.00 42.24 O1- ATOM 0 H ASP A 16 13.534 -13.133 -0.669 1.00 24.31 H new ATOM 0 HA ASP A 16 12.712 -12.940 -3.474 1.00 0.44 H new ATOM 0 HB2 ASP A 16 12.946 -15.176 -2.736 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.224 -14.842 -1.174 1.00 11.43 H new ATOM 227 N LYS A 17 10.779 -11.444 -3.100 1.00 23.35 N ATOM 228 CA LYS A 17 9.577 -10.630 -2.966 1.00 42.15 C ATOM 229 C LYS A 17 8.590 -10.929 -4.090 1.00 51.55 C ATOM 230 O LYS A 17 8.163 -10.028 -4.812 1.00 62.31 O ATOM 231 CB LYS A 17 9.939 -9.144 -2.974 1.00 23.24 C ATOM 232 CG LYS A 17 10.813 -8.736 -4.147 1.00 75.45 C ATOM 233 CD LYS A 17 12.290 -8.857 -3.812 1.00 63.25 C ATOM 234 CE LYS A 17 13.118 -7.829 -4.568 1.00 34.24 C ATOM 235 NZ LYS A 17 12.950 -6.459 -4.007 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.311 -11.272 -3.953 1.00 23.35 H new ATOM 0 HA LYS A 17 9.105 -10.878 -2.015 1.00 42.15 H new ATOM 0 HB2 LYS A 17 9.022 -8.556 -2.994 1.00 23.24 H new ATOM 0 HB3 LYS A 17 10.455 -8.900 -2.045 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.582 -9.362 -5.009 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.586 -7.708 -4.430 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.433 -8.724 -2.740 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.639 -9.860 -4.058 1.00 63.25 H new ATOM 0 HE2 LYS A 17 14.170 -8.111 -4.529 1.00 34.24 H new ATOM 0 HE3 LYS A 17 12.827 -7.829 -5.618 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.694 -5.837 -4.382 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 12.017 -6.086 -4.276 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 13.021 -6.497 -2.970 1.00 14.50 H new ATOM 249 N CYS A 18 8.229 -12.201 -4.232 1.00 5.25 N ATOM 250 CA CYS A 18 7.291 -12.618 -5.267 1.00 75.04 C ATOM 251 C CYS A 18 5.928 -12.947 -4.665 1.00 70.24 C ATOM 252 O CYS A 18 5.821 -13.273 -3.482 1.00 33.01 O ATOM 253 CB CYS A 18 7.837 -13.836 -6.017 1.00 20.31 C ATOM 254 SG CYS A 18 9.511 -13.602 -6.697 1.00 55.44 S ATOM 0 H CYS A 18 8.572 -12.960 -3.643 1.00 5.25 H new ATOM 0 HA CYS A 18 7.169 -11.792 -5.967 1.00 75.04 H new ATOM 0 HB2 CYS A 18 7.847 -14.691 -5.341 1.00 20.31 H new ATOM 0 HB3 CYS A 18 7.157 -14.082 -6.832 1.00 20.31 H new ATOM 259 N CYS A 19 4.888 -12.858 -5.487 1.00 73.24 N ATOM 260 CA CYS A 19 3.531 -13.145 -5.037 1.00 63.43 C ATOM 261 C CYS A 19 3.463 -14.503 -4.345 1.00 52.23 C ATOM 262 O CYS A 19 4.336 -15.356 -4.508 1.00 22.54 O ATOM 263 CB CYS A 19 2.563 -13.115 -6.222 1.00 61.42 C ATOM 264 SG CYS A 19 1.852 -11.473 -6.560 1.00 33.31 S ATOM 0 H CYS A 19 4.959 -12.589 -6.468 1.00 73.24 H new ATOM 0 HA CYS A 19 3.242 -12.377 -4.320 1.00 63.43 H new ATOM 0 HB2 CYS A 19 3.085 -13.463 -7.113 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.752 -13.818 -6.033 1.00 61.42 H new ATOM 0 HG CYS A 19 1.049 -11.549 -7.580 1.00 33.31 H new ATOM 269 N PRO A 20 2.401 -14.710 -3.552 1.00 55.32 N ATOM 270 CA PRO A 20 2.193 -15.962 -2.819 1.00 64.03 C ATOM 271 C PRO A 20 1.853 -17.125 -3.743 1.00 53.22 C ATOM 272 O PRO A 20 1.736 -16.954 -4.956 1.00 4.23 O ATOM 273 CB PRO A 20 1.009 -15.643 -1.902 1.00 1.15 C ATOM 274 CG PRO A 20 0.276 -14.549 -2.596 1.00 72.13 C ATOM 275 CD PRO A 20 1.322 -13.738 -3.311 1.00 53.44 C ATOM 0 HA PRO A 20 3.090 -16.276 -2.286 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.373 -16.517 -1.758 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.347 -15.329 -0.914 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.453 -14.952 -3.299 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.274 -13.935 -1.883 1.00 72.13 H new ATOM 0 HD2 PRO A 20 0.940 -13.322 -4.243 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.664 -12.900 -2.705 1.00 53.44 H new ATOM 283 N ASN A 21 1.694 -18.310 -3.162 1.00 0.34 N ATOM 284 CA ASN A 21 1.366 -19.504 -3.935 1.00 31.11 C ATOM 285 C ASN A 21 2.429 -19.773 -4.996 1.00 11.01 C ATOM 286 O ASN A 21 2.156 -20.403 -6.018 1.00 61.11 O ATOM 287 CB ASN A 21 -0.003 -19.347 -4.598 1.00 21.30 C ATOM 288 CG ASN A 21 -1.145 -19.589 -3.630 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.461 -20.732 -3.300 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.771 -18.511 -3.171 1.00 70.15 N ATOM 0 H ASN A 21 1.787 -18.470 -2.159 1.00 0.34 H new ATOM 0 HA ASN A 21 1.336 -20.353 -3.252 1.00 31.11 H new ATOM 0 HB2 ASN A 21 -0.089 -18.343 -5.014 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.082 -20.045 -5.431 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -2.548 -18.612 -2.518 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -1.475 -17.582 -3.472 1.00 70.15 H new ATOM 297 N TYR A 22 3.642 -19.291 -4.746 1.00 51.04 N ATOM 298 CA TYR A 22 4.746 -19.478 -5.680 1.00 1.12 C ATOM 299 C TYR A 22 5.975 -20.033 -4.967 1.00 52.41 C ATOM 300 O TYR A 22 5.938 -20.318 -3.769 1.00 62.51 O ATOM 301 CB TYR A 22 5.094 -18.154 -6.362 1.00 61.10 C ATOM 302 CG TYR A 22 4.113 -17.753 -7.441 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.703 -18.662 -8.407 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.596 -16.464 -7.493 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.808 -18.300 -9.396 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.701 -16.093 -8.477 1.00 21.41 C ATOM 307 CZ TYR A 22 2.310 -17.015 -9.426 1.00 34.11 C ATOM 308 OH TYR A 22 1.417 -16.650 -10.408 1.00 55.13 O ATOM 0 H TYR A 22 3.885 -18.768 -3.905 1.00 51.04 H new ATOM 0 HA TYR A 22 4.431 -20.197 -6.436 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.135 -17.367 -5.609 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.090 -18.230 -6.798 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.090 -19.670 -8.385 1.00 3.31 H new ATOM 0 HD2 TYR A 22 3.899 -15.740 -6.751 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.501 -19.019 -10.141 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.309 -15.087 -8.504 1.00 21.41 H new ATOM 0 HH TYR A 22 1.163 -15.711 -10.286 1.00 55.13 H new ATOM 318 N LYS A 23 7.065 -20.185 -5.712 1.00 54.25 N ATOM 319 CA LYS A 23 8.308 -20.706 -5.153 1.00 45.31 C ATOM 320 C LYS A 23 9.514 -20.156 -5.907 1.00 22.33 C ATOM 321 O LYS A 23 9.773 -20.542 -7.047 1.00 40.30 O ATOM 322 CB LYS A 23 8.313 -22.235 -5.202 1.00 73.10 C ATOM 323 CG LYS A 23 9.189 -22.875 -4.140 1.00 15.21 C ATOM 324 CD LYS A 23 10.641 -22.942 -4.580 1.00 24.44 C ATOM 325 CE LYS A 23 11.475 -23.785 -3.627 1.00 3.21 C ATOM 326 NZ LYS A 23 11.435 -25.230 -3.984 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.113 -19.955 -6.705 1.00 54.25 H new ATOM 0 HA LYS A 23 8.374 -20.384 -4.114 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.292 -22.597 -5.085 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.655 -22.557 -6.186 1.00 73.10 H new ATOM 0 HG2 LYS A 23 9.115 -22.305 -3.214 1.00 15.21 H new ATOM 0 HG3 LYS A 23 8.826 -23.880 -3.925 1.00 15.21 H new ATOM 0 HD2 LYS A 23 10.699 -23.362 -5.584 1.00 24.44 H new ATOM 0 HD3 LYS A 23 11.053 -21.934 -4.632 1.00 24.44 H new ATOM 0 HE2 LYS A 23 12.507 -23.436 -3.642 1.00 3.21 H new ATOM 0 HE3 LYS A 23 11.108 -23.652 -2.609 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 12.015 -25.770 -3.311 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 10.453 -25.570 -3.945 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 11.809 -25.360 -4.946 1.00 45.31 H new ATOM 340 N CYS A 24 10.250 -19.257 -5.264 1.00 62.15 N ATOM 341 CA CYS A 24 11.430 -18.656 -5.872 1.00 54.24 C ATOM 342 C CYS A 24 12.465 -19.722 -6.220 1.00 11.13 C ATOM 343 O CYS A 24 12.899 -20.486 -5.358 1.00 75.22 O ATOM 344 CB CYS A 24 12.046 -17.621 -4.928 1.00 41.15 C ATOM 345 SG CYS A 24 13.185 -16.456 -5.744 1.00 25.54 S ATOM 0 H CYS A 24 10.049 -18.928 -4.320 1.00 62.15 H new ATOM 0 HA CYS A 24 11.121 -18.160 -6.792 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.244 -17.056 -4.453 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.583 -18.142 -4.135 1.00 41.15 H new ATOM 350 N SER A 25 12.855 -19.767 -7.490 1.00 32.52 N ATOM 351 CA SER A 25 13.836 -20.742 -7.954 1.00 1.12 C ATOM 352 C SER A 25 15.235 -20.134 -7.982 1.00 34.44 C ATOM 353 O SER A 25 15.524 -19.249 -8.787 1.00 4.33 O ATOM 354 CB SER A 25 13.462 -21.251 -9.347 1.00 12.42 C ATOM 355 OG SER A 25 14.453 -22.127 -9.855 1.00 23.12 O ATOM 0 H SER A 25 12.507 -19.140 -8.216 1.00 32.52 H new ATOM 0 HA SER A 25 13.836 -21.580 -7.257 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.504 -21.768 -9.303 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.338 -20.406 -10.025 1.00 12.42 H new ATOM 0 HG SER A 25 14.188 -22.439 -10.746 1.00 23.12 H new ATOM 361 N SER A 26 16.100 -20.615 -7.095 1.00 52.34 N ATOM 362 CA SER A 26 17.468 -20.117 -7.013 1.00 21.21 C ATOM 363 C SER A 26 18.278 -20.552 -8.230 1.00 34.35 C ATOM 364 O SER A 26 19.352 -20.014 -8.502 1.00 13.44 O ATOM 365 CB SER A 26 18.141 -20.619 -5.733 1.00 74.32 C ATOM 366 OG SER A 26 17.195 -20.777 -4.690 1.00 45.15 O ATOM 0 H SER A 26 15.878 -21.349 -6.423 1.00 52.34 H new ATOM 0 HA SER A 26 17.431 -19.028 -6.993 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.636 -21.571 -5.927 1.00 74.32 H new ATOM 0 HB3 SER A 26 18.914 -19.915 -5.424 1.00 74.32 H new ATOM 0 HG SER A 26 17.648 -21.100 -3.883 1.00 45.15 H new ATOM 372 N LYS A 27 17.756 -21.530 -8.961 1.00 3.33 N ATOM 373 CA LYS A 27 18.427 -22.039 -10.151 1.00 11.51 C ATOM 374 C LYS A 27 18.508 -20.966 -11.232 1.00 70.43 C ATOM 375 O LYS A 27 19.596 -20.595 -11.672 1.00 4.43 O ATOM 376 CB LYS A 27 17.691 -23.267 -10.692 1.00 73.31 C ATOM 377 CG LYS A 27 18.168 -24.577 -10.088 1.00 63.31 C ATOM 378 CD LYS A 27 17.606 -24.785 -8.691 1.00 11.12 C ATOM 379 CE LYS A 27 17.650 -26.249 -8.286 1.00 54.41 C ATOM 380 NZ LYS A 27 16.427 -26.981 -8.718 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.869 -21.987 -8.750 1.00 3.33 H new ATOM 0 HA LYS A 27 19.441 -22.325 -9.870 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.624 -23.155 -10.499 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.817 -23.308 -11.774 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.867 -25.405 -10.729 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.257 -24.585 -10.048 1.00 63.31 H new ATOM 0 HD2 LYS A 27 18.176 -24.191 -7.976 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.577 -24.427 -8.654 1.00 11.12 H new ATOM 0 HE2 LYS A 27 18.529 -26.721 -8.724 1.00 54.41 H new ATOM 0 HE3 LYS A 27 17.754 -26.323 -7.204 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 16.496 -27.976 -8.423 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 15.590 -26.547 -8.280 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 16.341 -26.932 -9.753 1.00 44.32 H new ATOM 394 N ASP A 28 17.349 -20.470 -11.654 1.00 70.12 N ATOM 395 CA ASP A 28 17.289 -19.436 -12.681 1.00 12.34 C ATOM 396 C ASP A 28 16.946 -18.082 -12.070 1.00 30.23 C ATOM 397 O ASP A 28 16.650 -17.123 -12.784 1.00 2.20 O ATOM 398 CB ASP A 28 16.256 -19.806 -13.746 1.00 23.31 C ATOM 399 CG ASP A 28 16.896 -20.234 -15.052 1.00 63.22 C ATOM 400 OD1 ASP A 28 16.971 -19.399 -15.978 1.00 23.13 O ATOM 401 OD2 ASP A 28 17.323 -21.404 -15.146 1.00 74.32 O1- ATOM 0 H ASP A 28 16.439 -20.767 -11.301 1.00 70.12 H new ATOM 0 HA ASP A 28 18.271 -19.364 -13.148 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.627 -20.613 -13.372 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.604 -18.952 -13.928 1.00 23.31 H new ATOM 406 N LEU A 29 16.990 -18.009 -10.744 1.00 12.24 N ATOM 407 CA LEU A 29 16.683 -16.771 -10.035 1.00 14.53 C ATOM 408 C LEU A 29 15.344 -16.200 -10.491 1.00 31.13 C ATOM 409 O LEU A 29 15.202 -14.990 -10.668 1.00 63.14 O ATOM 410 CB LEU A 29 17.792 -15.743 -10.260 1.00 14.51 C ATOM 411 CG LEU A 29 19.186 -16.140 -9.772 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.242 -15.216 -10.360 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.245 -16.122 -8.252 1.00 71.40 C ATOM 0 H LEU A 29 17.235 -18.792 -10.138 1.00 12.24 H new ATOM 0 HA LEU A 29 16.617 -16.998 -8.971 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.850 -15.529 -11.327 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.506 -14.816 -9.764 1.00 14.51 H new ATOM 0 HG LEU A 29 19.392 -17.155 -10.111 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.227 -15.514 -10.001 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.217 -15.281 -11.448 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.039 -14.190 -10.053 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.244 -16.407 -7.923 1.00 71.40 H new ATOM 0 HD22 LEU A 29 19.017 -15.119 -7.891 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.516 -16.827 -7.851 1.00 71.40 H new ATOM 425 N TRP A 30 14.365 -17.078 -10.676 1.00 32.21 N ATOM 426 CA TRP A 30 13.037 -16.661 -11.109 1.00 53.11 C ATOM 427 C TRP A 30 11.955 -17.338 -10.276 1.00 14.33 C ATOM 428 O TRP A 30 12.135 -18.458 -9.798 1.00 3.31 O ATOM 429 CB TRP A 30 12.835 -16.985 -12.591 1.00 44.30 C ATOM 430 CG TRP A 30 12.580 -18.439 -12.850 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.353 -19.491 -12.450 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.478 -19.001 -13.572 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.797 -20.673 -12.878 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.646 -20.399 -13.567 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.364 -18.458 -14.219 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.742 -21.258 -14.186 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.468 -19.312 -14.832 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.661 -20.700 -14.812 1.00 2.33 C ATOM 0 H TRP A 30 14.466 -18.083 -10.533 1.00 32.21 H new ATOM 0 HA TRP A 30 12.958 -15.583 -10.966 1.00 53.11 H new ATOM 0 HB2 TRP A 30 11.996 -16.403 -12.972 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.719 -16.673 -13.148 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.267 -19.407 -11.881 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.180 -21.603 -12.710 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.207 -17.390 -14.239 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.889 -22.328 -14.172 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.604 -18.903 -15.335 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.942 -21.342 -15.300 1.00 2.33 H new ATOM 449 N CYS A 31 10.829 -16.652 -10.106 1.00 52.24 N ATOM 450 CA CYS A 31 9.717 -17.188 -9.330 1.00 15.54 C ATOM 451 C CYS A 31 9.036 -18.333 -10.073 1.00 65.10 C ATOM 452 O CYS A 31 8.403 -18.127 -11.109 1.00 65.15 O ATOM 453 CB CYS A 31 8.700 -16.085 -9.029 1.00 31.53 C ATOM 454 SG CYS A 31 9.441 -14.537 -8.417 1.00 20.04 S ATOM 0 H CYS A 31 10.663 -15.724 -10.495 1.00 52.24 H new ATOM 0 HA CYS A 31 10.115 -17.574 -8.391 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.134 -15.871 -9.935 1.00 31.53 H new ATOM 0 HB3 CYS A 31 7.990 -16.453 -8.289 1.00 31.53 H new ATOM 459 N LYS A 32 9.171 -19.542 -9.538 1.00 72.54 N ATOM 460 CA LYS A 32 8.569 -20.721 -10.148 1.00 32.34 C ATOM 461 C LYS A 32 7.160 -20.953 -9.609 1.00 33.23 C ATOM 462 O LYS A 32 6.743 -20.319 -8.639 1.00 31.12 O ATOM 463 CB LYS A 32 9.436 -21.955 -9.886 1.00 55.02 C ATOM 464 CG LYS A 32 10.465 -22.216 -10.971 1.00 75.53 C ATOM 465 CD LYS A 32 11.215 -23.515 -10.728 1.00 62.23 C ATOM 466 CE LYS A 32 10.382 -24.723 -11.126 1.00 11.23 C ATOM 467 NZ LYS A 32 11.212 -25.954 -11.244 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.693 -19.731 -8.682 1.00 72.54 H new ATOM 0 HA LYS A 32 8.505 -20.551 -11.223 1.00 32.34 H new ATOM 0 HB2 LYS A 32 9.949 -21.832 -8.932 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.791 -22.828 -9.791 1.00 55.02 H new ATOM 0 HG2 LYS A 32 9.970 -22.257 -11.941 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.173 -21.388 -11.009 1.00 75.53 H new ATOM 0 HD2 LYS A 32 12.146 -23.511 -11.296 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.485 -23.589 -9.674 1.00 62.23 H new ATOM 0 HE2 LYS A 32 9.598 -24.883 -10.386 1.00 11.23 H new ATOM 0 HE3 LYS A 32 9.887 -24.526 -12.077 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 10.608 -26.755 -11.517 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 11.945 -25.811 -11.968 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 11.664 -26.157 -10.330 1.00 60.44 H new ATOM 481 N TYR A 33 6.434 -21.867 -10.242 1.00 42.53 N ATOM 482 CA TYR A 33 5.071 -22.182 -9.826 1.00 13.01 C ATOM 483 C TYR A 33 5.069 -23.231 -8.719 1.00 25.31 C ATOM 484 O TYR A 33 5.629 -24.316 -8.874 1.00 63.32 O ATOM 485 CB TYR A 33 4.255 -22.680 -11.020 1.00 71.53 C ATOM 486 CG TYR A 33 4.306 -21.758 -12.216 1.00 65.34 C ATOM 487 CD1 TYR A 33 5.263 -21.927 -13.209 1.00 51.22 C ATOM 488 CD2 TYR A 33 3.395 -20.718 -12.355 1.00 3.42 C ATOM 489 CE1 TYR A 33 5.314 -21.087 -14.304 1.00 54.04 C ATOM 490 CE2 TYR A 33 3.438 -19.872 -13.448 1.00 30.42 C ATOM 491 CZ TYR A 33 4.399 -20.061 -14.419 1.00 65.33 C ATOM 492 OH TYR A 33 4.445 -19.222 -15.509 1.00 74.12 O ATOM 0 H TYR A 33 6.765 -22.403 -11.044 1.00 42.53 H new ATOM 0 HA TYR A 33 4.615 -21.271 -9.438 1.00 13.01 H new ATOM 0 HB2 TYR A 33 4.621 -23.664 -11.314 1.00 71.53 H new ATOM 0 HB3 TYR A 33 3.217 -22.805 -10.713 1.00 71.53 H new ATOM 0 HD1 TYR A 33 5.980 -22.730 -13.123 1.00 51.22 H new ATOM 0 HD2 TYR A 33 2.641 -20.568 -11.597 1.00 3.42 H new ATOM 0 HE1 TYR A 33 6.066 -21.232 -15.066 1.00 54.04 H new ATOM 0 HE2 TYR A 33 2.723 -19.068 -13.541 1.00 30.42 H new ATOM 0 HH TYR A 33 3.731 -18.554 -15.438 1.00 74.12 H new