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= -1.53 X(o=-1.5,f=-1.9!) USER MOD Single : A 17 LYS NZ :NH3+ -153:sc= -0.392 (180deg=-1.3!) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0327 X(o=-0.033,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= -0.116 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0705) 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 7.065 -14.489 -13.965 1.00 42.35 N ATOM 100 CA ALA A 8 8.177 -14.481 -14.908 1.00 21.41 C ATOM 101 C ALA A 8 9.208 -13.424 -14.530 1.00 62.40 C ATOM 102 O ALA A 8 9.954 -12.940 -15.382 1.00 64.32 O ATOM 103 CB ALA A 8 7.669 -14.245 -16.323 1.00 43.33 C ATOM 0 HA ALA A 8 8.663 -15.456 -14.867 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.510 -14.242 -17.016 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.976 -15.040 -16.598 1.00 43.33 H new ATOM 0 HB3 ALA A 8 7.156 -13.284 -16.370 1.00 43.33 H new ATOM 109 N SER A 9 9.245 -13.070 -13.250 1.00 22.43 N ATOM 110 CA SER A 9 10.183 -12.066 -12.762 1.00 5.15 C ATOM 111 C SER A 9 11.369 -12.724 -12.063 1.00 0.41 C ATOM 112 O SER A 9 11.272 -13.853 -11.580 1.00 24.12 O ATOM 113 CB SER A 9 9.480 -11.105 -11.800 1.00 25.31 C ATOM 114 OG SER A 9 8.521 -10.315 -12.481 1.00 53.42 O ATOM 0 H SER A 9 8.637 -13.463 -12.532 1.00 22.43 H new ATOM 0 HA SER A 9 10.554 -11.505 -13.620 1.00 5.15 H new ATOM 0 HB2 SER A 9 8.992 -11.671 -11.007 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.217 -10.458 -11.324 1.00 25.31 H new ATOM 0 HG SER A 9 8.084 -9.710 -11.845 1.00 53.42 H new ATOM 120 N ARG A 10 12.490 -12.011 -12.014 1.00 50.11 N ATOM 121 CA ARG A 10 13.696 -12.526 -11.377 1.00 34.34 C ATOM 122 C ARG A 10 13.670 -12.263 -9.874 1.00 72.10 C ATOM 123 O ARG A 10 12.970 -11.366 -9.400 1.00 31.13 O ATOM 124 CB ARG A 10 14.939 -11.884 -11.995 1.00 33.42 C ATOM 125 CG ARG A 10 15.045 -10.390 -11.740 1.00 13.14 C ATOM 126 CD ARG A 10 15.809 -10.097 -10.458 1.00 44.41 C ATOM 127 NE ARG A 10 16.330 -8.733 -10.431 1.00 11.22 N ATOM 128 CZ ARG A 10 17.449 -8.361 -11.044 1.00 12.24 C ATOM 129 NH1 ARG A 10 18.158 -9.247 -11.729 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 17.858 -7.102 -10.973 1.00 12.20 N ATOM 0 H ARG A 10 12.588 -11.075 -12.408 1.00 50.11 H new ATOM 0 HA ARG A 10 13.732 -13.603 -11.541 1.00 34.34 H new ATOM 0 HB2 ARG A 10 15.827 -12.375 -11.597 1.00 33.42 H new ATOM 0 HB3 ARG A 10 14.932 -12.061 -13.071 1.00 33.42 H new ATOM 0 HG2 ARG A 10 15.546 -9.911 -12.581 1.00 13.14 H new ATOM 0 HG3 ARG A 10 14.046 -9.959 -11.676 1.00 13.14 H new ATOM 0 HD2 ARG A 10 15.153 -10.251 -9.602 1.00 44.41 H new ATOM 0 HD3 ARG A 10 16.634 -10.802 -10.358 1.00 44.41 H new ATOM 0 HE ARG A 10 15.806 -8.027 -9.913 1.00 11.22 H new ATOM 0 HH11 ARG A 10 17.845 -10.216 -11.786 1.00 61.42 H new ATOM 0 HH12 ARG A 10 19.017 -8.960 -12.199 1.00 61.42 H new ATOM 0 HH21 ARG A 10 17.314 -6.418 -10.448 1.00 12.20 H new ATOM 0 HH22 ARG A 10 18.717 -6.817 -11.444 1.00 12.20 H new ATOM 144 N CYS A 11 14.437 -13.051 -9.128 1.00 65.31 N ATOM 145 CA CYS A 11 14.502 -12.906 -7.678 1.00 73.31 C ATOM 146 C CYS A 11 15.569 -13.824 -7.088 1.00 31.33 C ATOM 147 O CYS A 11 15.886 -14.869 -7.654 1.00 31.22 O ATOM 148 CB CYS A 11 13.142 -13.217 -7.051 1.00 34.22 C ATOM 149 SG CYS A 11 12.696 -14.983 -7.082 1.00 75.14 S ATOM 0 H CYS A 11 15.023 -13.797 -9.504 1.00 65.31 H new ATOM 0 HA CYS A 11 14.770 -11.874 -7.452 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.143 -12.871 -6.017 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.373 -12.650 -7.576 1.00 34.22 H new ATOM 154 N SER A 12 16.118 -13.424 -5.944 1.00 0.14 N ATOM 155 CA SER A 12 17.151 -14.208 -5.278 1.00 52.12 C ATOM 156 C SER A 12 16.606 -14.860 -4.011 1.00 40.24 C ATOM 157 O SER A 12 15.585 -14.446 -3.459 1.00 64.52 O ATOM 158 CB SER A 12 18.351 -13.323 -4.934 1.00 31.51 C ATOM 159 OG SER A 12 19.291 -13.305 -5.994 1.00 44.41 O ATOM 0 H SER A 12 15.864 -12.563 -5.460 1.00 0.14 H new ATOM 0 HA SER A 12 17.472 -14.994 -5.961 1.00 52.12 H new ATOM 0 HB2 SER A 12 18.011 -12.308 -4.728 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.829 -13.690 -4.026 1.00 31.51 H new ATOM 0 HG SER A 12 20.047 -12.731 -5.751 1.00 44.41 H new ATOM 165 N PRO A 13 17.301 -15.906 -3.538 1.00 24.32 N ATOM 166 CA PRO A 13 16.906 -16.637 -2.331 1.00 60.42 C ATOM 167 C PRO A 13 17.098 -15.811 -1.063 1.00 71.01 C ATOM 168 O PRO A 13 16.478 -16.081 -0.034 1.00 74.03 O ATOM 169 CB PRO A 13 17.845 -17.847 -2.327 1.00 4.45 C ATOM 170 CG PRO A 13 19.039 -17.403 -3.099 1.00 53.31 C ATOM 171 CD PRO A 13 18.526 -16.453 -4.145 1.00 1.04 C ATOM 0 HA PRO A 13 15.848 -16.900 -2.342 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.115 -18.135 -1.311 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.375 -18.715 -2.790 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.764 -16.913 -2.449 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.545 -18.252 -3.558 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.250 -15.669 -4.365 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.315 -16.965 -5.084 1.00 1.04 H new ATOM 179 N LYS A 14 17.959 -14.804 -1.145 1.00 72.01 N ATOM 180 CA LYS A 14 18.233 -13.935 -0.005 1.00 72.32 C ATOM 181 C LYS A 14 17.128 -12.897 0.165 1.00 63.30 C ATOM 182 O LYS A 14 16.744 -12.564 1.285 1.00 12.54 O ATOM 183 CB LYS A 14 19.582 -13.236 -0.181 1.00 14.54 C ATOM 184 CG LYS A 14 19.642 -12.327 -1.397 1.00 61.00 C ATOM 185 CD LYS A 14 21.055 -12.222 -1.945 1.00 45.10 C ATOM 186 CE LYS A 14 21.451 -13.475 -2.711 1.00 32.43 C ATOM 187 NZ LYS A 14 22.927 -13.673 -2.726 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.480 -14.568 -1.989 1.00 72.01 H new ATOM 0 HA LYS A 14 18.267 -14.554 0.891 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.797 -12.649 0.712 1.00 14.54 H new ATOM 0 HB3 LYS A 14 20.365 -13.990 -0.263 1.00 14.54 H new ATOM 0 HG2 LYS A 14 18.978 -12.710 -2.172 1.00 61.00 H new ATOM 0 HG3 LYS A 14 19.280 -11.334 -1.129 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.128 -11.355 -2.601 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.754 -12.060 -1.124 1.00 45.10 H new ATOM 0 HE2 LYS A 14 20.973 -14.344 -2.258 1.00 32.43 H new ATOM 0 HE3 LYS A 14 21.083 -13.406 -3.735 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 23.156 -14.537 -3.258 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 23.382 -12.856 -3.181 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 23.275 -13.764 -1.750 1.00 64.13 H new ATOM 201 N ASN A 15 16.622 -12.391 -0.955 1.00 73.33 N ATOM 202 CA ASN A 15 15.560 -11.391 -0.929 1.00 14.32 C ATOM 203 C ASN A 15 14.411 -11.794 -1.850 1.00 31.45 C ATOM 204 O ASN A 15 14.270 -11.263 -2.953 1.00 73.52 O ATOM 205 CB ASN A 15 16.108 -10.024 -1.347 1.00 20.35 C ATOM 206 CG ASN A 15 17.069 -10.120 -2.516 1.00 54.24 C ATOM 207 OD1 ASN A 15 16.767 -10.745 -3.534 1.00 4.04 O ATOM 208 ND2 ASN A 15 18.234 -9.499 -2.376 1.00 75.12 N ATOM 0 H ASN A 15 16.929 -12.656 -1.891 1.00 73.33 H new ATOM 0 HA ASN A 15 15.180 -11.327 0.091 1.00 14.32 H new ATOM 0 HB2 ASN A 15 15.279 -9.369 -1.615 1.00 20.35 H new ATOM 0 HB3 ASN A 15 16.616 -9.564 -0.499 1.00 20.35 H new ATOM 0 HD21 ASN A 15 18.921 -9.528 -3.129 1.00 75.12 H new ATOM 0 HD22 ASN A 15 18.442 -8.993 -1.515 1.00 75.12 H new ATOM 215 N ASP A 16 13.593 -12.733 -1.389 1.00 24.31 N ATOM 216 CA ASP A 16 12.455 -13.205 -2.169 1.00 0.44 C ATOM 217 C ASP A 16 11.219 -12.353 -1.899 1.00 51.11 C ATOM 218 O ASP A 16 10.608 -12.445 -0.834 1.00 12.13 O ATOM 219 CB ASP A 16 12.160 -14.670 -1.845 1.00 11.43 C ATOM 220 CG ASP A 16 10.785 -15.102 -2.315 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.088 -15.800 -1.549 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.407 -14.742 -3.450 1.00 42.24 O1- ATOM 0 H ASP A 16 13.696 -13.183 -0.479 1.00 24.31 H new ATOM 0 HA ASP A 16 12.710 -13.118 -3.225 1.00 0.44 H new ATOM 0 HB2 ASP A 16 12.915 -15.302 -2.312 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.238 -14.824 -0.769 1.00 11.43 H new ATOM 227 N LYS A 17 10.855 -11.522 -2.870 1.00 23.35 N ATOM 228 CA LYS A 17 9.693 -10.652 -2.738 1.00 42.15 C ATOM 229 C LYS A 17 8.719 -10.866 -3.894 1.00 51.55 C ATOM 230 O LYS A 17 8.404 -9.934 -4.634 1.00 62.31 O ATOM 231 CB LYS A 17 10.128 -9.186 -2.689 1.00 23.24 C ATOM 232 CG LYS A 17 10.737 -8.777 -1.359 1.00 75.45 C ATOM 233 CD LYS A 17 12.238 -9.016 -1.336 1.00 63.25 C ATOM 234 CE LYS A 17 13.002 -7.817 -1.877 1.00 34.24 C ATOM 235 NZ LYS A 17 13.079 -7.834 -3.363 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.349 -11.433 -3.758 1.00 23.35 H new ATOM 0 HA LYS A 17 9.186 -10.905 -1.806 1.00 42.15 H new ATOM 0 HB2 LYS A 17 10.853 -9.004 -3.482 1.00 23.24 H new ATOM 0 HB3 LYS A 17 9.265 -8.552 -2.894 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.533 -7.723 -1.173 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.266 -9.340 -0.553 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.559 -9.223 -0.315 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.476 -9.899 -1.930 1.00 63.25 H new ATOM 0 HE2 LYS A 17 12.516 -6.898 -1.549 1.00 34.24 H new ATOM 0 HE3 LYS A 17 14.010 -7.810 -1.461 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.931 -7.324 -3.672 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 13.124 -8.818 -3.697 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 12.236 -7.372 -3.760 1.00 14.50 H new ATOM 249 N CYS A 18 8.245 -12.099 -4.041 1.00 5.25 N ATOM 250 CA CYS A 18 7.308 -12.435 -5.106 1.00 75.04 C ATOM 251 C CYS A 18 5.934 -12.774 -4.534 1.00 70.24 C ATOM 252 O CYS A 18 5.813 -13.170 -3.373 1.00 33.01 O ATOM 253 CB CYS A 18 7.835 -13.614 -5.925 1.00 20.31 C ATOM 254 SG CYS A 18 9.102 -13.159 -7.153 1.00 55.44 S ATOM 0 H CYS A 18 8.494 -12.881 -3.436 1.00 5.25 H new ATOM 0 HA CYS A 18 7.209 -11.565 -5.756 1.00 75.04 H new ATOM 0 HB2 CYS A 18 8.253 -14.357 -5.245 1.00 20.31 H new ATOM 0 HB3 CYS A 18 6.999 -14.088 -6.440 1.00 20.31 H new ATOM 259 N CYS A 19 4.901 -12.615 -5.355 1.00 73.24 N ATOM 260 CA CYS A 19 3.536 -12.904 -4.932 1.00 63.43 C ATOM 261 C CYS A 19 3.438 -14.300 -4.326 1.00 52.23 C ATOM 262 O CYS A 19 4.296 -15.158 -4.536 1.00 22.54 O ATOM 263 CB CYS A 19 2.577 -12.783 -6.117 1.00 61.42 C ATOM 264 SG CYS A 19 1.867 -11.119 -6.332 1.00 33.31 S ATOM 0 H CYS A 19 4.984 -12.287 -6.317 1.00 73.24 H new ATOM 0 HA CYS A 19 3.257 -12.176 -4.170 1.00 63.43 H new ATOM 0 HB2 CYS A 19 3.106 -13.061 -7.029 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.765 -13.499 -5.988 1.00 61.42 H new ATOM 0 HG CYS A 19 1.071 -11.116 -7.360 1.00 33.31 H new ATOM 269 N PRO A 20 2.367 -14.537 -3.553 1.00 55.32 N ATOM 270 CA PRO A 20 2.130 -15.827 -2.901 1.00 64.03 C ATOM 271 C PRO A 20 1.775 -16.925 -3.899 1.00 53.22 C ATOM 272 O PRO A 20 1.704 -16.683 -5.102 1.00 4.23 O ATOM 273 CB PRO A 20 0.946 -15.545 -1.974 1.00 1.15 C ATOM 274 CG PRO A 20 0.238 -14.395 -2.603 1.00 72.13 C ATOM 275 CD PRO A 20 1.304 -13.561 -3.259 1.00 53.44 C ATOM 0 HA PRO A 20 3.018 -16.190 -2.383 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.293 -16.414 -1.890 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.282 -15.300 -0.966 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.493 -14.740 -3.334 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.306 -13.816 -1.857 1.00 72.13 H new ATOM 0 HD2 PRO A 20 0.937 -13.081 -4.166 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.657 -12.769 -2.599 1.00 53.44 H new ATOM 283 N ASN A 21 1.553 -18.133 -3.389 1.00 0.34 N ATOM 284 CA ASN A 21 1.205 -19.268 -4.236 1.00 31.11 C ATOM 285 C ASN A 21 2.302 -19.538 -5.261 1.00 11.01 C ATOM 286 O ASN A 21 2.047 -20.103 -6.325 1.00 61.11 O ATOM 287 CB ASN A 21 -0.123 -19.009 -4.951 1.00 21.30 C ATOM 288 CG ASN A 21 -1.319 -19.426 -4.116 1.00 21.31 C ATOM 289 OD1 ASN A 21 -2.108 -18.587 -3.681 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.459 -20.727 -3.890 1.00 70.15 N ATOM 0 H ASN A 21 1.608 -18.350 -2.394 1.00 0.34 H new ATOM 0 HA ASN A 21 1.102 -20.147 -3.599 1.00 31.11 H new ATOM 0 HB2 ASN A 21 -0.203 -17.949 -5.191 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.136 -19.552 -5.896 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -2.245 -21.067 -3.336 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -0.780 -21.387 -4.271 1.00 70.15 H new ATOM 297 N TYR A 22 3.524 -19.130 -4.933 1.00 51.04 N ATOM 298 CA TYR A 22 4.659 -19.327 -5.825 1.00 1.12 C ATOM 299 C TYR A 22 5.854 -19.898 -5.068 1.00 52.41 C ATOM 300 O TYR A 22 5.771 -20.178 -3.872 1.00 62.51 O ATOM 301 CB TYR A 22 5.048 -18.005 -6.490 1.00 61.10 C ATOM 302 CG TYR A 22 4.127 -17.601 -7.620 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.780 -18.507 -8.615 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.605 -16.316 -7.692 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.940 -18.142 -9.649 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.763 -15.943 -8.721 1.00 21.41 C ATOM 307 CZ TYR A 22 2.434 -16.860 -9.698 1.00 34.11 C ATOM 308 OH TYR A 22 1.596 -16.493 -10.727 1.00 55.13 O ATOM 0 H TYR A 22 3.752 -18.661 -4.056 1.00 51.04 H new ATOM 0 HA TYR A 22 4.364 -20.040 -6.594 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.053 -17.217 -5.737 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.065 -18.086 -6.873 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.173 -19.512 -8.579 1.00 3.31 H new ATOM 0 HD2 TYR A 22 3.862 -15.596 -6.930 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.681 -18.857 -10.416 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.365 -14.940 -8.761 1.00 21.41 H new ATOM 0 HH TYR A 22 1.328 -15.557 -10.613 1.00 55.13 H new ATOM 318 N LYS A 23 6.967 -20.068 -5.774 1.00 54.25 N ATOM 319 CA LYS A 23 8.182 -20.604 -5.170 1.00 45.31 C ATOM 320 C LYS A 23 9.419 -20.136 -5.931 1.00 22.33 C ATOM 321 O LYS A 23 9.682 -20.585 -7.046 1.00 40.30 O ATOM 322 CB LYS A 23 8.133 -22.133 -5.148 1.00 73.10 C ATOM 323 CG LYS A 23 9.006 -22.755 -4.072 1.00 15.21 C ATOM 324 CD LYS A 23 8.400 -22.573 -2.690 1.00 24.44 C ATOM 325 CE LYS A 23 9.405 -22.897 -1.594 1.00 3.21 C ATOM 326 NZ LYS A 23 9.780 -24.338 -1.594 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.053 -19.842 -6.765 1.00 54.25 H new ATOM 0 HA LYS A 23 8.244 -20.234 -4.147 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.102 -22.453 -4.997 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.445 -22.512 -6.121 1.00 73.10 H new ATOM 0 HG2 LYS A 23 9.136 -23.818 -4.277 1.00 15.21 H new ATOM 0 HG3 LYS A 23 9.997 -22.302 -4.099 1.00 15.21 H new ATOM 0 HD2 LYS A 23 8.054 -21.546 -2.576 1.00 24.44 H new ATOM 0 HD3 LYS A 23 7.527 -23.217 -2.587 1.00 24.44 H new ATOM 0 HE2 LYS A 23 10.299 -22.289 -1.730 1.00 3.21 H new ATOM 0 HE3 LYS A 23 8.983 -22.631 -0.625 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 10.466 -24.518 -0.833 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 8.931 -24.918 -1.439 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 10.206 -24.586 -2.510 1.00 45.31 H new ATOM 340 N CYS A 24 10.177 -19.231 -5.318 1.00 62.15 N ATOM 341 CA CYS A 24 11.387 -18.703 -5.935 1.00 54.24 C ATOM 342 C CYS A 24 12.346 -19.830 -6.307 1.00 11.13 C ATOM 343 O CYS A 24 12.602 -20.730 -5.507 1.00 75.22 O ATOM 344 CB CYS A 24 12.080 -17.720 -4.989 1.00 41.15 C ATOM 345 SG CYS A 24 13.129 -16.492 -5.830 1.00 25.54 S ATOM 0 H CYS A 24 9.973 -18.849 -4.394 1.00 62.15 H new ATOM 0 HA CYS A 24 11.100 -18.179 -6.847 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.321 -17.196 -4.407 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.692 -18.282 -4.283 1.00 41.15 H new ATOM 350 N SER A 25 12.872 -19.775 -7.526 1.00 32.52 N ATOM 351 CA SER A 25 13.798 -20.793 -8.006 1.00 1.12 C ATOM 352 C SER A 25 15.223 -20.250 -8.057 1.00 34.44 C ATOM 353 O SER A 25 15.537 -19.379 -8.869 1.00 4.33 O ATOM 354 CB SER A 25 13.378 -21.284 -9.393 1.00 12.42 C ATOM 355 OG SER A 25 14.327 -22.193 -9.922 1.00 23.12 O ATOM 0 H SER A 25 12.672 -19.036 -8.200 1.00 32.52 H new ATOM 0 HA SER A 25 13.770 -21.630 -7.309 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.403 -21.767 -9.331 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.270 -20.433 -10.066 1.00 12.42 H new ATOM 0 HG SER A 25 14.034 -22.493 -10.808 1.00 23.12 H new ATOM 361 N SER A 26 16.081 -20.769 -7.185 1.00 52.34 N ATOM 362 CA SER A 26 17.471 -20.334 -7.127 1.00 21.21 C ATOM 363 C SER A 26 18.239 -20.805 -8.358 1.00 34.35 C ATOM 364 O SER A 26 19.345 -20.338 -8.631 1.00 13.44 O ATOM 365 CB SER A 26 18.142 -20.865 -5.859 1.00 74.32 C ATOM 366 OG SER A 26 17.330 -20.640 -4.720 1.00 45.15 O ATOM 0 H SER A 26 15.837 -21.492 -6.508 1.00 52.34 H new ATOM 0 HA SER A 26 17.484 -19.244 -7.107 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.336 -21.932 -5.966 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.107 -20.378 -5.723 1.00 74.32 H new ATOM 0 HG SER A 26 17.780 -20.990 -3.923 1.00 45.15 H new ATOM 372 N LYS A 27 17.645 -21.734 -9.098 1.00 3.33 N ATOM 373 CA LYS A 27 18.270 -22.271 -10.302 1.00 11.51 C ATOM 374 C LYS A 27 18.379 -21.200 -11.382 1.00 70.43 C ATOM 375 O LYS A 27 19.475 -20.878 -11.842 1.00 4.43 O ATOM 376 CB LYS A 27 17.468 -23.463 -10.830 1.00 73.31 C ATOM 377 CG LYS A 27 17.857 -24.786 -10.195 1.00 63.31 C ATOM 378 CD LYS A 27 17.244 -24.944 -8.814 1.00 11.12 C ATOM 379 CE LYS A 27 17.432 -26.355 -8.277 1.00 54.41 C ATOM 380 NZ LYS A 27 18.872 -26.725 -8.184 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.730 -22.132 -8.885 1.00 3.33 H new ATOM 0 HA LYS A 27 19.275 -22.604 -10.042 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.407 -23.283 -10.654 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.605 -23.533 -11.909 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.532 -25.607 -10.834 1.00 63.31 H new ATOM 0 HG3 LYS A 27 18.943 -24.850 -10.122 1.00 63.31 H new ATOM 0 HD2 LYS A 27 17.700 -24.229 -8.129 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.180 -24.709 -8.858 1.00 11.12 H new ATOM 0 HE2 LYS A 27 16.972 -26.433 -7.292 1.00 54.41 H new ATOM 0 HE3 LYS A 27 16.916 -27.063 -8.926 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 18.966 -27.627 -7.675 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 19.268 -26.824 -9.141 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 19.389 -25.983 -7.671 1.00 44.32 H new ATOM 394 N ASP A 28 17.238 -20.650 -11.781 1.00 70.12 N ATOM 395 CA ASP A 28 17.206 -19.612 -12.805 1.00 12.34 C ATOM 396 C ASP A 28 16.921 -18.247 -12.186 1.00 30.23 C ATOM 397 O ASP A 28 16.644 -17.278 -12.895 1.00 2.20 O ATOM 398 CB ASP A 28 16.146 -19.938 -13.859 1.00 23.31 C ATOM 399 CG ASP A 28 16.756 -20.419 -15.162 1.00 63.22 C ATOM 400 OD1 ASP A 28 16.236 -20.043 -16.234 1.00 23.13 O ATOM 401 OD2 ASP A 28 17.752 -21.169 -15.110 1.00 74.32 O1- ATOM 0 H ASP A 28 16.322 -20.906 -11.411 1.00 70.12 H new ATOM 0 HA ASP A 28 18.185 -19.578 -13.283 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.475 -20.704 -13.471 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.542 -19.051 -14.049 1.00 23.31 H new ATOM 406 N LEU A 29 16.990 -18.177 -10.862 1.00 12.24 N ATOM 407 CA LEU A 29 16.739 -16.931 -10.147 1.00 14.53 C ATOM 408 C LEU A 29 15.414 -16.311 -10.581 1.00 31.13 C ATOM 409 O LEU A 29 15.311 -15.097 -10.750 1.00 63.14 O ATOM 410 CB LEU A 29 17.881 -15.943 -10.389 1.00 14.51 C ATOM 411 CG LEU A 29 19.266 -16.390 -9.923 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.344 -15.495 -10.516 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.345 -16.389 -8.403 1.00 71.40 C ATOM 0 H LEU A 29 17.218 -18.969 -10.261 1.00 12.24 H new ATOM 0 HA LEU A 29 16.681 -17.157 -9.082 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.930 -15.730 -11.457 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.636 -15.006 -9.888 1.00 14.51 H new ATOM 0 HG LEU A 29 19.435 -17.408 -10.274 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.323 -15.829 -10.173 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.303 -15.548 -11.604 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.179 -14.466 -10.197 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.339 -16.710 -8.090 1.00 71.40 H new ATOM 0 HD22 LEU A 29 19.154 -15.383 -8.029 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.599 -17.073 -7.999 1.00 71.40 H new ATOM 425 N TRP A 30 14.403 -17.154 -10.757 1.00 32.21 N ATOM 426 CA TRP A 30 13.083 -16.688 -11.169 1.00 53.11 C ATOM 427 C TRP A 30 11.991 -17.332 -10.323 1.00 14.33 C ATOM 428 O TRP A 30 12.156 -18.443 -9.818 1.00 3.31 O ATOM 429 CB TRP A 30 12.850 -16.998 -12.648 1.00 44.30 C ATOM 430 CG TRP A 30 12.536 -18.441 -12.910 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.274 -19.523 -12.522 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.405 -18.956 -13.621 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.668 -20.681 -12.948 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.520 -20.361 -13.623 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.306 -18.369 -14.252 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.577 -21.183 -14.234 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.370 -19.187 -14.857 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.510 -20.582 -14.845 1.00 2.33 C ATOM 0 H TRP A 30 14.471 -18.163 -10.621 1.00 32.21 H new ATOM 0 HA TRP A 30 13.042 -15.609 -11.021 1.00 53.11 H new ATOM 0 HB2 TRP A 30 12.029 -16.382 -13.016 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.738 -16.718 -13.215 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.197 -19.476 -11.963 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.017 -21.626 -12.787 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.189 -17.295 -14.267 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.684 -22.258 -14.226 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.516 -18.744 -15.347 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.762 -21.194 -15.327 1.00 2.33 H new ATOM 449 N CYS A 31 10.873 -16.628 -10.172 1.00 52.24 N ATOM 450 CA CYS A 31 9.753 -17.131 -9.386 1.00 15.54 C ATOM 451 C CYS A 31 9.080 -18.306 -10.089 1.00 65.10 C ATOM 452 O CYS A 31 8.410 -18.135 -11.108 1.00 65.15 O ATOM 453 CB CYS A 31 8.734 -16.016 -9.143 1.00 31.53 C ATOM 454 SG CYS A 31 9.467 -14.447 -8.581 1.00 20.04 S ATOM 0 H CYS A 31 10.719 -15.708 -10.584 1.00 52.24 H new ATOM 0 HA CYS A 31 10.139 -17.477 -8.427 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.181 -15.836 -10.065 1.00 31.53 H new ATOM 0 HB3 CYS A 31 8.012 -16.354 -8.400 1.00 31.53 H new ATOM 459 N LYS A 32 9.262 -19.502 -9.538 1.00 72.54 N ATOM 460 CA LYS A 32 8.673 -20.706 -10.109 1.00 32.34 C ATOM 461 C LYS A 32 7.288 -20.965 -9.523 1.00 33.23 C ATOM 462 O LYS A 32 6.849 -20.265 -8.611 1.00 31.12 O ATOM 463 CB LYS A 32 9.579 -21.913 -9.855 1.00 55.02 C ATOM 464 CG LYS A 32 10.498 -22.239 -11.019 1.00 75.53 C ATOM 465 CD LYS A 32 11.119 -23.618 -10.870 1.00 62.23 C ATOM 466 CE LYS A 32 10.284 -24.683 -11.564 1.00 11.23 C ATOM 467 NZ LYS A 32 11.065 -25.926 -11.810 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.814 -19.662 -8.695 1.00 72.54 H new ATOM 0 HA LYS A 32 8.572 -20.555 -11.184 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.183 -21.723 -8.968 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.959 -22.783 -9.638 1.00 55.02 H new ATOM 0 HG2 LYS A 32 9.936 -22.191 -11.952 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.286 -21.489 -11.083 1.00 75.53 H new ATOM 0 HD2 LYS A 32 12.125 -23.612 -11.289 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.216 -23.862 -9.812 1.00 62.23 H new ATOM 0 HE2 LYS A 32 9.412 -24.917 -10.953 1.00 11.23 H new ATOM 0 HE3 LYS A 32 9.913 -24.293 -12.512 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 10.461 -26.627 -12.284 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 11.883 -25.708 -12.414 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 11.397 -26.312 -10.903 1.00 60.44 H new ATOM 481 N TYR A 33 6.606 -21.975 -10.051 1.00 42.53 N ATOM 482 CA TYR A 33 5.271 -22.325 -9.581 1.00 13.01 C ATOM 483 C TYR A 33 5.345 -23.147 -8.297 1.00 25.31 C ATOM 484 O TYR A 33 6.152 -24.068 -8.179 1.00 63.32 O ATOM 485 CB TYR A 33 4.517 -23.108 -10.657 1.00 71.53 C ATOM 486 CG TYR A 33 3.018 -22.919 -10.606 1.00 65.34 C ATOM 487 CD1 TYR A 33 2.457 -21.649 -10.649 1.00 51.22 C ATOM 488 CD2 TYR A 33 2.163 -24.010 -10.514 1.00 3.42 C ATOM 489 CE1 TYR A 33 1.088 -21.471 -10.601 1.00 54.04 C ATOM 490 CE2 TYR A 33 0.793 -23.842 -10.467 1.00 30.42 C ATOM 491 CZ TYR A 33 0.260 -22.571 -10.511 1.00 65.33 C ATOM 492 OH TYR A 33 -1.105 -22.398 -10.464 1.00 74.12 O ATOM 0 H TYR A 33 6.956 -22.566 -10.805 1.00 42.53 H new ATOM 0 HA TYR A 33 4.733 -21.400 -9.370 1.00 13.01 H new ATOM 0 HB2 TYR A 33 4.880 -22.802 -11.638 1.00 71.53 H new ATOM 0 HB3 TYR A 33 4.745 -24.168 -10.549 1.00 71.53 H new ATOM 0 HD1 TYR A 33 3.102 -20.786 -10.721 1.00 51.22 H new ATOM 0 HD2 TYR A 33 2.577 -25.007 -10.479 1.00 3.42 H new ATOM 0 HE1 TYR A 33 0.668 -20.476 -10.634 1.00 54.04 H new ATOM 0 HE2 TYR A 33 0.143 -24.701 -10.396 1.00 30.42 H new ATOM 0 HH TYR A 33 -1.544 -23.272 -10.403 1.00 74.12 H new