USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 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= -0.0687 X(o=-0.069,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= -0.0073 (180deg=-0.142) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.147 X(o=-0.15,f=-0.36) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -167:sc= -0.0861 (180deg=-0.347) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0888 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0146 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 7.128 -14.633 -13.973 1.00 42.35 N ATOM 100 CA ALA A 8 8.191 -14.466 -14.955 1.00 21.41 C ATOM 101 C ALA A 8 9.118 -13.317 -14.572 1.00 62.40 C ATOM 102 O ALA A 8 9.588 -12.572 -15.432 1.00 64.32 O ATOM 103 CB ALA A 8 7.601 -14.231 -16.338 1.00 43.33 C ATOM 0 HA ALA A 8 8.780 -15.383 -14.974 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.407 -14.108 -17.061 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.986 -15.085 -16.621 1.00 43.33 H new ATOM 0 HB3 ALA A 8 6.986 -13.331 -16.323 1.00 43.33 H new ATOM 109 N SER A 9 9.377 -13.179 -13.275 1.00 22.43 N ATOM 110 CA SER A 9 10.243 -12.118 -12.777 1.00 5.15 C ATOM 111 C SER A 9 11.509 -12.697 -12.154 1.00 0.41 C ATOM 112 O SER A 9 11.577 -13.891 -11.856 1.00 24.12 O ATOM 113 CB SER A 9 9.500 -11.263 -11.748 1.00 25.31 C ATOM 114 OG SER A 9 8.717 -10.268 -12.382 1.00 53.42 O ATOM 0 H SER A 9 8.999 -13.789 -12.551 1.00 22.43 H new ATOM 0 HA SER A 9 10.528 -11.491 -13.622 1.00 5.15 H new ATOM 0 HB2 SER A 9 8.860 -11.899 -11.136 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.217 -10.792 -11.076 1.00 25.31 H new ATOM 0 HG SER A 9 8.251 -9.737 -11.703 1.00 53.42 H new ATOM 120 N ARG A 10 12.510 -11.846 -11.961 1.00 50.11 N ATOM 121 CA ARG A 10 13.775 -12.273 -11.375 1.00 34.34 C ATOM 122 C ARG A 10 13.814 -11.965 -9.881 1.00 72.10 C ATOM 123 O ARG A 10 13.400 -10.890 -9.447 1.00 31.13 O ATOM 124 CB ARG A 10 14.946 -11.584 -12.079 1.00 33.42 C ATOM 125 CG ARG A 10 14.851 -11.619 -13.596 1.00 13.14 C ATOM 126 CD ARG A 10 14.730 -13.044 -14.113 1.00 44.41 C ATOM 127 NE ARG A 10 15.255 -13.182 -15.468 1.00 11.22 N ATOM 128 CZ ARG A 10 15.464 -14.352 -16.060 1.00 12.24 C ATOM 129 NH1 ARG A 10 15.195 -15.481 -15.420 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 15.945 -14.395 -17.297 1.00 12.20 N ATOM 0 H ARG A 10 12.470 -10.856 -12.202 1.00 50.11 H new ATOM 0 HA ARG A 10 13.863 -13.351 -11.509 1.00 34.34 H new ATOM 0 HB2 ARG A 10 14.996 -10.546 -11.750 1.00 33.42 H new ATOM 0 HB3 ARG A 10 15.876 -12.061 -11.771 1.00 33.42 H new ATOM 0 HG2 ARG A 10 13.988 -11.038 -13.921 1.00 13.14 H new ATOM 0 HG3 ARG A 10 15.734 -11.148 -14.028 1.00 13.14 H new ATOM 0 HD2 ARG A 10 15.267 -13.718 -13.446 1.00 44.41 H new ATOM 0 HD3 ARG A 10 13.683 -13.347 -14.097 1.00 44.41 H new ATOM 0 HE ARG A 10 15.473 -12.333 -15.989 1.00 11.22 H new ATOM 0 HH11 ARG A 10 14.826 -15.453 -14.469 1.00 61.42 H new ATOM 0 HH12 ARG A 10 15.357 -16.378 -15.878 1.00 61.42 H new ATOM 0 HH21 ARG A 10 16.154 -13.529 -17.793 1.00 12.20 H new ATOM 0 HH22 ARG A 10 16.105 -15.294 -17.751 1.00 12.20 H new ATOM 144 N CYS A 11 14.313 -12.916 -9.100 1.00 65.31 N ATOM 145 CA CYS A 11 14.405 -12.748 -7.654 1.00 73.31 C ATOM 146 C CYS A 11 15.502 -13.636 -7.072 1.00 31.33 C ATOM 147 O CYS A 11 15.908 -14.622 -7.687 1.00 31.22 O ATOM 148 CB CYS A 11 13.065 -13.076 -6.995 1.00 34.22 C ATOM 149 SG CYS A 11 12.643 -14.849 -7.011 1.00 75.14 S ATOM 0 H CYS A 11 14.660 -13.811 -9.443 1.00 65.31 H new ATOM 0 HA CYS A 11 14.657 -11.707 -7.450 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.085 -12.727 -5.962 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.277 -12.521 -7.504 1.00 34.22 H new ATOM 154 N SER A 12 15.977 -13.278 -5.883 1.00 0.14 N ATOM 155 CA SER A 12 17.028 -14.040 -5.220 1.00 52.12 C ATOM 156 C SER A 12 16.484 -14.759 -3.989 1.00 40.24 C ATOM 157 O SER A 12 15.433 -14.411 -3.449 1.00 64.52 O ATOM 158 CB SER A 12 18.180 -13.116 -4.817 1.00 31.51 C ATOM 159 OG SER A 12 19.123 -12.988 -5.867 1.00 44.41 O ATOM 0 H SER A 12 15.651 -12.466 -5.360 1.00 0.14 H new ATOM 0 HA SER A 12 17.399 -14.787 -5.922 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.787 -12.133 -4.555 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.672 -13.510 -3.928 1.00 31.51 H new ATOM 0 HG SER A 12 19.848 -12.392 -5.585 1.00 44.41 H new ATOM 165 N PRO A 13 17.216 -15.787 -3.534 1.00 24.32 N ATOM 166 CA PRO A 13 16.827 -16.578 -2.363 1.00 60.42 C ATOM 167 C PRO A 13 16.950 -15.788 -1.063 1.00 71.01 C ATOM 168 O PRO A 13 16.261 -16.072 -0.083 1.00 74.03 O ATOM 169 CB PRO A 13 17.819 -17.743 -2.376 1.00 4.45 C ATOM 170 CG PRO A 13 19.009 -17.219 -3.102 1.00 53.31 C ATOM 171 CD PRO A 13 18.478 -16.257 -4.129 1.00 1.04 C ATOM 0 HA PRO A 13 15.783 -16.889 -2.410 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.078 -18.054 -1.364 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.400 -18.614 -2.880 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.695 -16.720 -2.418 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.564 -18.028 -3.576 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.171 -15.434 -4.305 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.312 -16.745 -5.089 1.00 1.04 H new ATOM 179 N LYS A 14 17.832 -14.795 -1.062 1.00 72.01 N ATOM 180 CA LYS A 14 18.046 -13.962 0.115 1.00 72.32 C ATOM 181 C LYS A 14 16.951 -12.907 0.242 1.00 63.30 C ATOM 182 O LYS A 14 16.501 -12.596 1.344 1.00 12.54 O ATOM 183 CB LYS A 14 19.417 -13.284 0.045 1.00 14.54 C ATOM 184 CG LYS A 14 20.570 -14.259 -0.116 1.00 61.00 C ATOM 185 CD LYS A 14 20.586 -15.291 0.998 1.00 45.10 C ATOM 186 CE LYS A 14 20.780 -14.639 2.359 1.00 32.43 C ATOM 187 NZ LYS A 14 21.294 -15.605 3.369 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.411 -14.547 -1.864 1.00 72.01 H new ATOM 0 HA LYS A 14 18.011 -14.605 0.994 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.425 -12.584 -0.791 1.00 14.54 H new ATOM 0 HB3 LYS A 14 19.571 -12.699 0.952 1.00 14.54 H new ATOM 0 HG2 LYS A 14 20.490 -14.763 -1.079 1.00 61.00 H new ATOM 0 HG3 LYS A 14 21.513 -13.712 -0.120 1.00 61.00 H new ATOM 0 HD2 LYS A 14 19.650 -15.850 0.991 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.387 -16.008 0.819 1.00 45.10 H new ATOM 0 HE2 LYS A 14 21.476 -13.806 2.266 1.00 32.43 H new ATOM 0 HE3 LYS A 14 19.832 -14.225 2.702 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 21.413 -15.122 4.282 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 20.618 -16.388 3.476 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 22.211 -15.981 3.055 1.00 64.13 H new ATOM 201 N ASN A 15 16.526 -12.363 -0.894 1.00 73.33 N ATOM 202 CA ASN A 15 15.483 -11.345 -0.910 1.00 14.32 C ATOM 203 C ASN A 15 14.387 -11.703 -1.909 1.00 31.45 C ATOM 204 O ASN A 15 14.309 -11.125 -2.993 1.00 73.52 O ATOM 205 CB ASN A 15 16.079 -9.979 -1.257 1.00 20.35 C ATOM 206 CG ASN A 15 16.815 -9.355 -0.088 1.00 54.24 C ATOM 207 OD1 ASN A 15 18.007 -9.056 -0.179 1.00 4.04 O ATOM 208 ND2 ASN A 15 16.109 -9.157 1.019 1.00 75.12 N ATOM 0 H ASN A 15 16.888 -12.610 -1.815 1.00 73.33 H new ATOM 0 HA ASN A 15 15.041 -11.299 0.085 1.00 14.32 H new ATOM 0 HB2 ASN A 15 16.764 -10.088 -2.098 1.00 20.35 H new ATOM 0 HB3 ASN A 15 15.282 -9.309 -1.580 1.00 20.35 H new ATOM 0 HD21 ASN A 15 16.552 -8.742 1.839 1.00 75.12 H new ATOM 0 HD22 ASN A 15 15.124 -9.420 1.050 1.00 75.12 H new ATOM 215 N ASP A 16 13.543 -12.660 -1.536 1.00 24.31 N ATOM 216 CA ASP A 16 12.451 -13.094 -2.398 1.00 0.44 C ATOM 217 C ASP A 16 11.177 -12.310 -2.100 1.00 51.11 C ATOM 218 O ASP A 16 10.534 -12.519 -1.071 1.00 12.13 O ATOM 219 CB ASP A 16 12.197 -14.592 -2.220 1.00 11.43 C ATOM 220 CG ASP A 16 10.899 -15.040 -2.861 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.108 -15.726 -2.182 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.673 -14.703 -4.043 1.00 42.24 O1- ATOM 0 H ASP A 16 13.595 -13.149 -0.642 1.00 24.31 H new ATOM 0 HA ASP A 16 12.739 -12.902 -3.432 1.00 0.44 H new ATOM 0 HB2 ASP A 16 13.025 -15.152 -2.654 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.174 -14.830 -1.156 1.00 11.43 H new ATOM 227 N LYS A 17 10.818 -11.406 -3.005 1.00 23.35 N ATOM 228 CA LYS A 17 9.621 -10.590 -2.840 1.00 42.15 C ATOM 229 C LYS A 17 8.632 -10.838 -3.973 1.00 51.55 C ATOM 230 O LYS A 17 8.233 -9.911 -4.678 1.00 62.31 O ATOM 231 CB LYS A 17 9.995 -9.106 -2.789 1.00 23.24 C ATOM 232 CG LYS A 17 10.989 -8.693 -3.861 1.00 75.45 C ATOM 233 CD LYS A 17 12.421 -8.823 -3.373 1.00 63.25 C ATOM 234 CE LYS A 17 12.904 -7.541 -2.712 1.00 34.24 C ATOM 235 NZ LYS A 17 13.145 -6.461 -3.708 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.340 -11.220 -3.861 1.00 23.35 H new ATOM 0 HA LYS A 17 9.146 -10.872 -1.900 1.00 42.15 H new ATOM 0 HB2 LYS A 17 9.090 -8.508 -2.894 1.00 23.24 H new ATOM 0 HB3 LYS A 17 10.415 -8.879 -1.809 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.848 -9.312 -4.747 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.797 -7.662 -4.159 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.491 -9.648 -2.664 1.00 63.25 H new ATOM 0 HD3 LYS A 17 13.072 -9.068 -4.212 1.00 63.25 H new ATOM 0 HE2 LYS A 17 12.164 -7.206 -1.985 1.00 34.24 H new ATOM 0 HE3 LYS A 17 13.824 -7.740 -2.162 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.747 -5.726 -3.284 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 13.620 -6.859 -4.543 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 12.237 -6.043 -3.993 1.00 14.50 H new ATOM 249 N CYS A 18 8.239 -12.097 -4.144 1.00 5.25 N ATOM 250 CA CYS A 18 7.295 -12.468 -5.190 1.00 75.04 C ATOM 251 C CYS A 18 5.922 -12.776 -4.601 1.00 70.24 C ATOM 252 O CYS A 18 5.803 -13.127 -3.427 1.00 33.01 O ATOM 253 CB CYS A 18 7.813 -13.680 -5.966 1.00 20.31 C ATOM 254 SG CYS A 18 9.245 -13.324 -7.034 1.00 55.44 S ATOM 0 H CYS A 18 8.561 -12.877 -3.571 1.00 5.25 H new ATOM 0 HA CYS A 18 7.196 -11.623 -5.872 1.00 75.04 H new ATOM 0 HB2 CYS A 18 8.087 -14.461 -5.257 1.00 20.31 H new ATOM 0 HB3 CYS A 18 7.005 -14.077 -6.581 1.00 20.31 H new ATOM 259 N CYS A 19 4.887 -12.643 -5.424 1.00 73.24 N ATOM 260 CA CYS A 19 3.521 -12.907 -4.986 1.00 63.43 C ATOM 261 C CYS A 19 3.417 -14.280 -4.329 1.00 52.23 C ATOM 262 O CYS A 19 4.268 -15.152 -4.515 1.00 22.54 O ATOM 263 CB CYS A 19 2.558 -12.821 -6.171 1.00 61.42 C ATOM 264 SG CYS A 19 1.904 -11.149 -6.479 1.00 33.31 S ATOM 0 H CYS A 19 4.968 -12.354 -6.399 1.00 73.24 H new ATOM 0 HA CYS A 19 3.249 -12.150 -4.250 1.00 63.43 H new ATOM 0 HB2 CYS A 19 3.070 -13.170 -7.068 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.723 -13.500 -5.997 1.00 61.42 H new ATOM 0 HG CYS A 19 1.102 -11.178 -7.501 1.00 33.31 H new ATOM 269 N PRO A 20 2.349 -14.480 -3.542 1.00 55.32 N ATOM 270 CA PRO A 20 2.108 -15.745 -2.842 1.00 64.03 C ATOM 271 C PRO A 20 1.737 -16.874 -3.798 1.00 53.22 C ATOM 272 O PRO A 20 1.566 -16.655 -4.996 1.00 4.23 O ATOM 273 CB PRO A 20 0.932 -15.419 -1.917 1.00 1.15 C ATOM 274 CG PRO A 20 0.228 -14.287 -2.583 1.00 72.13 C ATOM 275 CD PRO A 20 1.296 -13.485 -3.275 1.00 53.44 C ATOM 0 HA PRO A 20 2.996 -16.097 -2.317 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.273 -16.279 -1.796 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.277 -15.140 -0.921 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.510 -14.652 -3.297 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.307 -13.678 -1.855 1.00 72.13 H new ATOM 0 HD2 PRO A 20 0.927 -13.034 -4.196 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.660 -12.673 -2.646 1.00 53.44 H new ATOM 283 N ASN A 21 1.613 -18.083 -3.259 1.00 0.34 N ATOM 284 CA ASN A 21 1.263 -19.246 -4.064 1.00 31.11 C ATOM 285 C ASN A 21 2.340 -19.533 -5.104 1.00 11.01 C ATOM 286 O ASN A 21 2.069 -20.127 -6.148 1.00 61.11 O ATOM 287 CB ASN A 21 -0.084 -19.026 -4.757 1.00 21.30 C ATOM 288 CG ASN A 21 -1.101 -18.365 -3.847 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.346 -17.163 -3.941 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.699 -19.152 -2.959 1.00 70.15 N ATOM 0 H ASN A 21 1.750 -18.282 -2.268 1.00 0.34 H new ATOM 0 HA ASN A 21 1.187 -20.106 -3.399 1.00 31.11 H new ATOM 0 HB2 ASN A 21 0.063 -18.408 -5.643 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.475 -19.985 -5.098 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -2.393 -18.764 -2.320 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -1.464 -20.144 -2.917 1.00 70.15 H new ATOM 297 N TYR A 22 3.565 -19.108 -4.813 1.00 51.04 N ATOM 298 CA TYR A 22 4.684 -19.317 -5.722 1.00 1.12 C ATOM 299 C TYR A 22 5.896 -19.869 -4.978 1.00 52.41 C ATOM 300 O TYR A 22 5.839 -20.122 -3.775 1.00 62.51 O ATOM 301 CB TYR A 22 5.054 -18.007 -6.419 1.00 61.10 C ATOM 302 CG TYR A 22 4.089 -17.611 -7.514 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.769 -18.495 -8.539 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.498 -16.353 -7.526 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.890 -18.137 -9.542 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.615 -15.988 -8.524 1.00 21.41 C ATOM 307 CZ TYR A 22 2.314 -16.883 -9.530 1.00 34.11 C ATOM 308 OH TYR A 22 1.438 -16.522 -10.526 1.00 55.13 O ATOM 0 H TYR A 22 3.807 -18.616 -3.953 1.00 51.04 H new ATOM 0 HA TYR A 22 4.377 -20.046 -6.472 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.096 -17.210 -5.677 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.054 -18.101 -6.843 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.216 -19.478 -8.551 1.00 3.31 H new ATOM 0 HD2 TYR A 22 3.733 -15.649 -6.742 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.654 -18.835 -10.332 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.163 -15.007 -8.517 1.00 21.41 H new ATOM 0 HH TYR A 22 1.122 -15.608 -10.368 1.00 55.13 H new ATOM 318 N LYS A 23 6.994 -20.053 -5.703 1.00 54.25 N ATOM 319 CA LYS A 23 8.222 -20.572 -5.113 1.00 45.31 C ATOM 320 C LYS A 23 9.444 -20.091 -5.889 1.00 22.33 C ATOM 321 O LYS A 23 9.698 -20.539 -7.007 1.00 40.30 O ATOM 322 CB LYS A 23 8.192 -22.102 -5.086 1.00 73.10 C ATOM 323 CG LYS A 23 8.995 -22.706 -3.947 1.00 15.21 C ATOM 324 CD LYS A 23 10.482 -22.437 -4.108 1.00 24.44 C ATOM 325 CE LYS A 23 11.290 -23.092 -2.999 1.00 3.21 C ATOM 326 NZ LYS A 23 10.780 -22.727 -1.649 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.059 -19.850 -6.701 1.00 54.25 H new ATOM 0 HA LYS A 23 8.291 -20.198 -4.092 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.157 -22.435 -5.007 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.577 -22.481 -6.032 1.00 73.10 H new ATOM 0 HG2 LYS A 23 8.650 -22.293 -2.999 1.00 15.21 H new ATOM 0 HG3 LYS A 23 8.821 -23.781 -3.908 1.00 15.21 H new ATOM 0 HD2 LYS A 23 10.818 -22.812 -5.075 1.00 24.44 H new ATOM 0 HD3 LYS A 23 10.661 -21.362 -4.104 1.00 24.44 H new ATOM 0 HE2 LYS A 23 11.258 -24.175 -3.118 1.00 3.21 H new ATOM 0 HE3 LYS A 23 12.334 -22.792 -3.086 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 11.476 -23.006 -0.928 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 10.626 -21.700 -1.602 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 9.882 -23.220 -1.472 1.00 45.31 H new ATOM 340 N CYS A 24 10.199 -19.177 -5.288 1.00 62.15 N ATOM 341 CA CYS A 24 11.395 -18.636 -5.923 1.00 54.24 C ATOM 342 C CYS A 24 12.375 -19.752 -6.278 1.00 11.13 C ATOM 343 O CYS A 24 12.650 -20.634 -5.464 1.00 75.22 O ATOM 344 CB CYS A 24 12.073 -17.623 -4.998 1.00 41.15 C ATOM 345 SG CYS A 24 13.095 -16.391 -5.868 1.00 25.54 S ATOM 0 H CYS A 24 10.004 -18.796 -4.362 1.00 62.15 H new ATOM 0 HA CYS A 24 11.094 -18.135 -6.843 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.307 -17.103 -4.422 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.698 -18.160 -4.285 1.00 41.15 H new ATOM 350 N SER A 25 12.899 -19.705 -7.499 1.00 32.52 N ATOM 351 CA SER A 25 13.845 -20.712 -7.964 1.00 1.12 C ATOM 352 C SER A 25 15.258 -20.140 -8.032 1.00 34.44 C ATOM 353 O SER A 25 15.552 -19.282 -8.863 1.00 4.33 O ATOM 354 CB SER A 25 13.428 -21.237 -9.340 1.00 12.42 C ATOM 355 OG SER A 25 14.389 -22.143 -9.852 1.00 23.12 O ATOM 0 H SER A 25 12.684 -18.980 -8.184 1.00 32.52 H new ATOM 0 HA SER A 25 13.840 -21.537 -7.251 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.460 -21.732 -9.266 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.307 -20.402 -10.030 1.00 12.42 H new ATOM 0 HG SER A 25 14.099 -22.465 -10.731 1.00 23.12 H new ATOM 361 N SER A 26 16.128 -20.624 -7.151 1.00 52.34 N ATOM 362 CA SER A 26 17.509 -20.159 -7.107 1.00 21.21 C ATOM 363 C SER A 26 18.283 -20.642 -8.330 1.00 34.35 C ATOM 364 O SER A 26 19.375 -20.153 -8.622 1.00 13.44 O ATOM 365 CB SER A 26 18.194 -20.649 -5.830 1.00 74.32 C ATOM 366 OG SER A 26 17.274 -20.730 -4.756 1.00 45.15 O ATOM 0 H SER A 26 15.901 -21.338 -6.459 1.00 52.34 H new ATOM 0 HA SER A 26 17.500 -19.069 -7.110 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.640 -21.628 -6.006 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.006 -19.972 -5.567 1.00 74.32 H new ATOM 0 HG SER A 26 17.736 -21.047 -3.952 1.00 45.15 H new ATOM 372 N LYS A 27 17.710 -21.606 -9.043 1.00 3.33 N ATOM 373 CA LYS A 27 18.344 -22.155 -10.236 1.00 11.51 C ATOM 374 C LYS A 27 18.430 -21.106 -11.339 1.00 70.43 C ATOM 375 O LYS A 27 19.518 -20.774 -11.809 1.00 4.43 O ATOM 376 CB LYS A 27 17.565 -23.374 -10.736 1.00 73.31 C ATOM 377 CG LYS A 27 17.937 -24.666 -10.029 1.00 63.31 C ATOM 378 CD LYS A 27 17.325 -24.738 -8.641 1.00 11.12 C ATOM 379 CE LYS A 27 17.428 -26.141 -8.059 1.00 54.41 C ATOM 380 NZ LYS A 27 16.915 -26.200 -6.662 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.808 -22.023 -8.815 1.00 3.33 H new ATOM 0 HA LYS A 27 19.356 -22.461 -9.971 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.498 -23.192 -10.605 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.739 -23.492 -11.806 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.599 -25.516 -10.621 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.022 -24.741 -9.954 1.00 63.31 H new ATOM 0 HD2 LYS A 27 17.830 -24.032 -7.982 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.278 -24.438 -8.688 1.00 11.12 H new ATOM 0 HE2 LYS A 27 16.865 -26.835 -8.683 1.00 54.41 H new ATOM 0 HE3 LYS A 27 18.468 -26.467 -8.078 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 17.002 -27.171 -6.301 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 17.469 -25.556 -6.061 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 15.915 -25.913 -6.647 1.00 44.32 H new ATOM 394 N ASP A 28 17.276 -20.587 -11.747 1.00 70.12 N ATOM 395 CA ASP A 28 17.221 -19.573 -12.793 1.00 12.34 C ATOM 396 C ASP A 28 16.909 -18.201 -12.204 1.00 30.23 C ATOM 397 O ASP A 28 16.609 -17.254 -12.934 1.00 2.20 O ATOM 398 CB ASP A 28 16.170 -19.946 -13.839 1.00 23.31 C ATOM 399 CG ASP A 28 16.788 -20.446 -15.130 1.00 63.22 C ATOM 400 OD1 ASP A 28 16.770 -19.694 -16.127 1.00 23.13 O ATOM 401 OD2 ASP A 28 17.289 -21.589 -15.144 1.00 74.32 O1- ATOM 0 H ASP A 28 16.367 -20.852 -11.369 1.00 70.12 H new ATOM 0 HA ASP A 28 18.199 -19.527 -13.273 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.514 -20.716 -13.432 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.548 -19.076 -14.051 1.00 23.31 H new ATOM 406 N LEU A 29 16.980 -18.101 -10.882 1.00 12.24 N ATOM 407 CA LEU A 29 16.703 -16.844 -10.194 1.00 14.53 C ATOM 408 C LEU A 29 15.365 -16.263 -10.640 1.00 31.13 C ATOM 409 O LEU A 29 15.237 -15.055 -10.839 1.00 63.14 O ATOM 410 CB LEU A 29 17.823 -15.837 -10.460 1.00 14.51 C ATOM 411 CG LEU A 29 19.209 -16.223 -9.940 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.263 -15.262 -10.469 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.220 -16.245 -8.419 1.00 71.40 C ATOM 0 H LEU A 29 17.227 -18.874 -10.264 1.00 12.24 H new ATOM 0 HA LEU A 29 16.652 -17.047 -9.124 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.892 -15.676 -11.536 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.541 -14.884 -10.013 1.00 14.51 H new ATOM 0 HG LEU A 29 19.446 -17.224 -10.300 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.243 -15.552 -10.089 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.272 -15.295 -11.558 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.031 -14.249 -10.139 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.214 -16.521 -8.066 1.00 71.40 H new ATOM 0 HD22 LEU A 29 18.962 -15.256 -8.039 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.492 -16.973 -8.060 1.00 71.40 H new ATOM 425 N TRP A 30 14.371 -17.130 -10.793 1.00 32.21 N ATOM 426 CA TRP A 30 13.042 -16.702 -11.213 1.00 53.11 C ATOM 427 C TRP A 30 11.964 -17.347 -10.348 1.00 14.33 C ATOM 428 O TRP A 30 12.149 -18.445 -9.823 1.00 3.31 O ATOM 429 CB TRP A 30 12.811 -17.052 -12.683 1.00 44.30 C ATOM 430 CG TRP A 30 12.531 -18.507 -12.911 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.294 -19.562 -12.499 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.410 -19.066 -13.604 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.715 -20.744 -12.896 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.559 -20.466 -13.575 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.295 -18.520 -14.246 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.633 -21.326 -14.163 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.379 -19.374 -14.829 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.551 -20.764 -14.784 1.00 2.33 C ATOM 0 H TRP A 30 14.460 -18.133 -10.633 1.00 32.21 H new ATOM 0 HA TRP A 30 12.981 -15.621 -11.091 1.00 53.11 H new ATOM 0 HB2 TRP A 30 11.974 -16.465 -13.062 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.690 -16.764 -13.260 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.216 -19.480 -11.943 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.086 -21.676 -12.714 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.152 -17.450 -14.286 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.765 -22.397 -14.130 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.514 -18.963 -15.329 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.815 -21.404 -15.248 1.00 2.33 H new ATOM 449 N CYS A 31 10.836 -16.660 -10.205 1.00 52.24 N ATOM 450 CA CYS A 31 9.727 -17.166 -9.405 1.00 15.54 C ATOM 451 C CYS A 31 9.052 -18.348 -10.095 1.00 65.10 C ATOM 452 O CYS A 31 8.392 -18.188 -11.121 1.00 65.15 O ATOM 453 CB CYS A 31 8.704 -16.056 -9.154 1.00 31.53 C ATOM 454 SG CYS A 31 9.435 -14.481 -8.604 1.00 20.04 S ATOM 0 H CYS A 31 10.666 -15.750 -10.633 1.00 52.24 H new ATOM 0 HA CYS A 31 10.127 -17.506 -8.450 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.140 -15.882 -10.071 1.00 31.53 H new ATOM 0 HB3 CYS A 31 7.992 -16.396 -8.402 1.00 31.53 H new ATOM 459 N LYS A 32 9.224 -19.535 -9.523 1.00 72.54 N ATOM 460 CA LYS A 32 8.632 -20.746 -10.080 1.00 32.34 C ATOM 461 C LYS A 32 7.240 -20.987 -9.502 1.00 33.23 C ATOM 462 O LYS A 32 6.853 -20.367 -8.512 1.00 31.12 O ATOM 463 CB LYS A 32 9.529 -21.953 -9.801 1.00 55.02 C ATOM 464 CG LYS A 32 10.480 -22.281 -10.938 1.00 75.53 C ATOM 465 CD LYS A 32 11.154 -23.627 -10.731 1.00 62.23 C ATOM 466 CE LYS A 32 10.302 -24.765 -11.270 1.00 11.23 C ATOM 467 NZ LYS A 32 11.043 -26.057 -11.279 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.769 -19.684 -8.674 1.00 72.54 H new ATOM 0 HA LYS A 32 8.540 -20.613 -11.158 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.108 -21.763 -8.898 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.902 -22.822 -9.601 1.00 55.02 H new ATOM 0 HG2 LYS A 32 9.933 -22.288 -11.881 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.238 -21.502 -11.016 1.00 75.53 H new ATOM 0 HD2 LYS A 32 12.124 -23.630 -11.229 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.340 -23.782 -9.668 1.00 62.23 H new ATOM 0 HE2 LYS A 32 9.404 -24.866 -10.661 1.00 11.23 H new ATOM 0 HE3 LYS A 32 9.976 -24.526 -12.282 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 10.428 -26.807 -11.653 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 11.887 -25.969 -11.880 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 11.332 -26.298 -10.310 1.00 60.44 H new ATOM 481 N TYR A 33 6.495 -21.892 -10.125 1.00 42.53 N ATOM 482 CA TYR A 33 5.147 -22.215 -9.672 1.00 13.01 C ATOM 483 C TYR A 33 5.186 -23.054 -8.399 1.00 25.31 C ATOM 484 O TYR A 33 6.090 -23.865 -8.203 1.00 63.32 O ATOM 485 CB TYR A 33 4.385 -22.964 -10.766 1.00 71.53 C ATOM 486 CG TYR A 33 5.086 -24.216 -11.245 1.00 65.34 C ATOM 487 CD1 TYR A 33 4.955 -25.416 -10.557 1.00 51.22 C ATOM 488 CD2 TYR A 33 5.880 -24.198 -12.385 1.00 3.42 C ATOM 489 CE1 TYR A 33 5.594 -26.560 -10.990 1.00 54.04 C ATOM 490 CE2 TYR A 33 6.523 -25.339 -12.826 1.00 30.42 C ATOM 491 CZ TYR A 33 6.377 -26.518 -12.125 1.00 65.33 C ATOM 492 OH TYR A 33 7.015 -27.656 -12.560 1.00 74.12 O ATOM 0 H TYR A 33 6.801 -22.415 -10.945 1.00 42.53 H new ATOM 0 HA TYR A 33 4.631 -21.280 -9.453 1.00 13.01 H new ATOM 0 HB2 TYR A 33 3.397 -23.232 -10.391 1.00 71.53 H new ATOM 0 HB3 TYR A 33 4.233 -22.296 -11.614 1.00 71.53 H new ATOM 0 HD1 TYR A 33 4.343 -25.454 -9.668 1.00 51.22 H new ATOM 0 HD2 TYR A 33 5.997 -23.276 -12.936 1.00 3.42 H new ATOM 0 HE1 TYR A 33 5.482 -27.484 -10.443 1.00 54.04 H new ATOM 0 HE2 TYR A 33 7.136 -25.308 -13.714 1.00 30.42 H new ATOM 0 HH TYR A 33 7.524 -27.455 -13.373 1.00 74.12 H new