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 X(o=0,f=-0.28) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0902 K(o=-0.09,f=-1.1) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 168:sc=-0.00289 (180deg=-0.1) USER MOD Single : A 25 SER OG : rot -160:sc= -0.0593 USER MOD Single : A 26 SER OG : rot 180:sc= 0 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 7.056 -14.468 -13.939 1.00 42.35 N ATOM 100 CA ALA A 8 8.095 -14.369 -14.957 1.00 21.41 C ATOM 101 C ALA A 8 9.074 -13.245 -14.634 1.00 62.40 C ATOM 102 O ALA A 8 9.532 -12.533 -15.528 1.00 64.32 O ATOM 103 CB ALA A 8 7.472 -14.152 -16.328 1.00 43.33 C ATOM 0 HA ALA A 8 8.650 -15.307 -14.967 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.259 -14.080 -17.078 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.818 -14.991 -16.567 1.00 43.33 H new ATOM 0 HB3 ALA A 8 6.891 -13.230 -16.322 1.00 43.33 H new ATOM 109 N SER A 9 9.389 -13.092 -13.352 1.00 22.43 N ATOM 110 CA SER A 9 10.310 -12.050 -12.911 1.00 5.15 C ATOM 111 C SER A 9 11.560 -12.661 -12.283 1.00 0.41 C ATOM 112 O SER A 9 11.609 -13.861 -12.015 1.00 24.12 O ATOM 113 CB SER A 9 9.623 -11.122 -11.909 1.00 25.31 C ATOM 114 OG SER A 9 10.174 -9.818 -11.961 1.00 53.42 O ATOM 0 H SER A 9 9.021 -13.675 -12.601 1.00 22.43 H new ATOM 0 HA SER A 9 10.609 -11.470 -13.784 1.00 5.15 H new ATOM 0 HB2 SER A 9 8.555 -11.078 -12.123 1.00 25.31 H new ATOM 0 HB3 SER A 9 9.730 -11.526 -10.902 1.00 25.31 H new ATOM 0 HG SER A 9 9.716 -9.243 -11.312 1.00 53.42 H new ATOM 120 N ARG A 10 12.566 -11.826 -12.051 1.00 50.11 N ATOM 121 CA ARG A 10 13.816 -12.282 -11.455 1.00 34.34 C ATOM 122 C ARG A 10 13.839 -11.999 -9.956 1.00 72.10 C ATOM 123 O ARG A 10 13.255 -11.021 -9.489 1.00 31.13 O ATOM 124 CB ARG A 10 15.007 -11.600 -12.132 1.00 33.42 C ATOM 125 CG ARG A 10 14.953 -11.647 -13.651 1.00 13.14 C ATOM 126 CD ARG A 10 15.168 -13.059 -14.173 1.00 44.41 C ATOM 127 NE ARG A 10 14.768 -13.192 -15.570 1.00 11.22 N ATOM 128 CZ ARG A 10 14.855 -14.327 -16.255 1.00 12.24 C ATOM 129 NH1 ARG A 10 15.325 -15.421 -15.673 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 14.470 -14.369 -17.524 1.00 12.20 N ATOM 0 H ARG A 10 12.541 -10.829 -12.267 1.00 50.11 H new ATOM 0 HA ARG A 10 13.889 -13.359 -11.605 1.00 34.34 H new ATOM 0 HB2 ARG A 10 15.050 -10.559 -11.810 1.00 33.42 H new ATOM 0 HB3 ARG A 10 15.928 -12.076 -11.795 1.00 33.42 H new ATOM 0 HG2 ARG A 10 13.988 -11.274 -13.993 1.00 13.14 H new ATOM 0 HG3 ARG A 10 15.715 -10.985 -14.064 1.00 13.14 H new ATOM 0 HD2 ARG A 10 16.219 -13.328 -14.070 1.00 44.41 H new ATOM 0 HD3 ARG A 10 14.598 -13.761 -13.564 1.00 44.41 H new ATOM 0 HE ARG A 10 14.401 -12.368 -16.047 1.00 11.22 H new ATOM 0 HH11 ARG A 10 15.621 -15.393 -14.697 1.00 61.42 H new ATOM 0 HH12 ARG A 10 15.391 -16.291 -16.201 1.00 61.42 H new ATOM 0 HH21 ARG A 10 14.107 -13.529 -17.975 1.00 12.20 H new ATOM 0 HH22 ARG A 10 14.537 -15.241 -18.049 1.00 12.20 H new ATOM 144 N CYS A 11 14.517 -12.862 -9.207 1.00 65.31 N ATOM 145 CA CYS A 11 14.616 -12.706 -7.761 1.00 73.31 C ATOM 146 C CYS A 11 15.740 -13.570 -7.196 1.00 31.33 C ATOM 147 O CYS A 11 16.414 -14.290 -7.933 1.00 31.22 O ATOM 148 CB CYS A 11 13.289 -13.078 -7.095 1.00 34.22 C ATOM 149 SG CYS A 11 12.925 -14.862 -7.108 1.00 75.14 S ATOM 0 H CYS A 11 15.006 -13.677 -9.578 1.00 65.31 H new ATOM 0 HA CYS A 11 14.842 -11.661 -7.548 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.302 -12.728 -6.063 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.481 -12.549 -7.600 1.00 34.22 H new ATOM 154 N SER A 12 15.937 -13.493 -5.884 1.00 0.14 N ATOM 155 CA SER A 12 16.981 -14.264 -5.221 1.00 52.12 C ATOM 156 C SER A 12 16.448 -14.922 -3.951 1.00 40.24 C ATOM 157 O SER A 12 15.425 -14.520 -3.396 1.00 64.52 O ATOM 158 CB SER A 12 18.172 -13.365 -4.882 1.00 31.51 C ATOM 159 OG SER A 12 19.113 -13.342 -5.941 1.00 44.41 O ATOM 0 H SER A 12 15.387 -12.904 -5.259 1.00 0.14 H new ATOM 0 HA SER A 12 17.309 -15.047 -5.905 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.822 -12.353 -4.681 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.653 -13.722 -3.972 1.00 31.51 H new ATOM 0 HG SER A 12 19.863 -12.759 -5.700 1.00 44.41 H new ATOM 165 N PRO A 13 17.158 -15.957 -3.479 1.00 24.32 N ATOM 166 CA PRO A 13 16.776 -16.693 -2.270 1.00 60.42 C ATOM 167 C PRO A 13 16.962 -15.863 -1.005 1.00 71.01 C ATOM 168 O PRO A 13 16.297 -16.096 0.006 1.00 74.03 O ATOM 169 CB PRO A 13 17.729 -17.891 -2.268 1.00 4.45 C ATOM 170 CG PRO A 13 18.915 -17.433 -3.044 1.00 53.31 C ATOM 171 CD PRO A 13 18.387 -16.490 -4.090 1.00 1.04 C ATOM 0 HA PRO A 13 15.722 -16.970 -2.277 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.006 -18.175 -1.253 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.268 -18.765 -2.729 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.636 -16.934 -2.397 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.430 -18.277 -3.503 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.101 -15.697 -4.314 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.179 -17.005 -5.028 1.00 1.04 H new ATOM 179 N LYS A 14 17.867 -14.893 -1.065 1.00 72.01 N ATOM 180 CA LYS A 14 18.140 -14.027 0.076 1.00 72.32 C ATOM 181 C LYS A 14 17.069 -12.949 0.207 1.00 63.30 C ATOM 182 O LYS A 14 16.665 -12.593 1.313 1.00 12.54 O ATOM 183 CB LYS A 14 19.517 -13.376 -0.069 1.00 14.54 C ATOM 184 CG LYS A 14 19.640 -12.474 -1.285 1.00 61.00 C ATOM 185 CD LYS A 14 21.091 -12.131 -1.579 1.00 45.10 C ATOM 186 CE LYS A 14 21.753 -13.196 -2.439 1.00 32.43 C ATOM 187 NZ LYS A 14 23.239 -13.117 -2.374 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.425 -14.686 -1.893 1.00 72.01 H new ATOM 0 HA LYS A 14 18.128 -14.640 0.977 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.730 -12.794 0.827 1.00 14.54 H new ATOM 0 HB3 LYS A 14 20.274 -14.158 -0.129 1.00 14.54 H new ATOM 0 HG2 LYS A 14 19.199 -12.967 -2.151 1.00 61.00 H new ATOM 0 HG3 LYS A 14 19.075 -11.557 -1.118 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.142 -11.168 -2.087 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.638 -12.027 -0.642 1.00 45.10 H new ATOM 0 HE2 LYS A 14 21.427 -14.183 -2.110 1.00 32.43 H new ATOM 0 HE3 LYS A 14 21.428 -13.081 -3.473 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 23.653 -13.859 -2.973 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 23.552 -12.185 -2.712 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 23.551 -13.252 -1.391 1.00 64.13 H new ATOM 201 N ASN A 15 16.610 -12.433 -0.929 1.00 73.33 N ATOM 202 CA ASN A 15 15.585 -11.397 -0.941 1.00 14.32 C ATOM 203 C ASN A 15 14.503 -11.712 -1.969 1.00 31.45 C ATOM 204 O ASN A 15 14.486 -11.145 -3.061 1.00 73.52 O ATOM 205 CB ASN A 15 16.211 -10.034 -1.244 1.00 20.35 C ATOM 206 CG ASN A 15 17.091 -9.537 -0.113 1.00 54.24 C ATOM 207 OD1 ASN A 15 16.709 -9.593 1.056 1.00 4.04 O ATOM 208 ND2 ASN A 15 18.275 -9.047 -0.457 1.00 75.12 N ATOM 0 H ASN A 15 16.933 -12.716 -1.854 1.00 73.33 H new ATOM 0 HA ASN A 15 15.124 -11.367 0.046 1.00 14.32 H new ATOM 0 HB2 ASN A 15 16.802 -10.104 -2.157 1.00 20.35 H new ATOM 0 HB3 ASN A 15 15.420 -9.308 -1.431 1.00 20.35 H new ATOM 0 HD21 ASN A 15 18.910 -8.697 0.260 1.00 75.12 H new ATOM 0 HD22 ASN A 15 18.550 -9.020 -1.439 1.00 75.12 H new ATOM 215 N ASP A 16 13.601 -12.620 -1.611 1.00 24.31 N ATOM 216 CA ASP A 16 12.515 -13.011 -2.502 1.00 0.44 C ATOM 217 C ASP A 16 11.242 -12.233 -2.180 1.00 51.11 C ATOM 218 O ASP A 16 10.588 -12.483 -1.167 1.00 12.13 O ATOM 219 CB ASP A 16 12.250 -14.513 -2.391 1.00 11.43 C ATOM 220 CG ASP A 16 10.917 -14.912 -2.990 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.149 -15.621 -2.307 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.640 -14.515 -4.141 1.00 42.24 O1- ATOM 0 H ASP A 16 13.601 -13.099 -0.710 1.00 24.31 H new ATOM 0 HA ASP A 16 12.815 -12.778 -3.524 1.00 0.44 H new ATOM 0 HB2 ASP A 16 13.049 -15.058 -2.894 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.276 -14.807 -1.342 1.00 11.43 H new ATOM 227 N LYS A 17 10.897 -11.288 -3.048 1.00 23.35 N ATOM 228 CA LYS A 17 9.703 -10.473 -2.857 1.00 42.15 C ATOM 229 C LYS A 17 8.696 -10.714 -3.977 1.00 51.55 C ATOM 230 O LYS A 17 8.331 -9.791 -4.707 1.00 62.31 O ATOM 231 CB LYS A 17 10.076 -8.990 -2.803 1.00 23.24 C ATOM 232 CG LYS A 17 10.859 -8.515 -4.015 1.00 75.45 C ATOM 233 CD LYS A 17 12.357 -8.642 -3.796 1.00 63.25 C ATOM 234 CE LYS A 17 13.092 -8.892 -5.104 1.00 34.24 C ATOM 235 NZ LYS A 17 13.145 -7.670 -5.953 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.427 -11.068 -3.891 1.00 23.35 H new ATOM 0 HA LYS A 17 9.244 -10.761 -1.911 1.00 42.15 H new ATOM 0 HB2 LYS A 17 9.165 -8.398 -2.715 1.00 23.24 H new ATOM 0 HB3 LYS A 17 10.665 -8.805 -1.905 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.567 -9.098 -4.889 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.608 -7.476 -4.227 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.737 -7.731 -3.332 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.557 -9.460 -3.103 1.00 63.25 H new ATOM 0 HE2 LYS A 17 14.106 -9.231 -4.892 1.00 34.24 H new ATOM 0 HE3 LYS A 17 12.596 -9.693 -5.652 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.654 -7.882 -6.835 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 12.178 -7.361 -6.177 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 13.641 -6.913 -5.441 1.00 14.50 H new ATOM 249 N CYS A 18 8.248 -11.958 -4.106 1.00 5.25 N ATOM 250 CA CYS A 18 7.281 -12.320 -5.136 1.00 75.04 C ATOM 251 C CYS A 18 5.938 -12.692 -4.515 1.00 70.24 C ATOM 252 O CYS A 18 5.867 -13.088 -3.351 1.00 33.01 O ATOM 253 CB CYS A 18 7.809 -13.488 -5.972 1.00 20.31 C ATOM 254 SG CYS A 18 9.082 -13.016 -7.188 1.00 55.44 S ATOM 0 H CYS A 18 8.539 -12.733 -3.510 1.00 5.25 H new ATOM 0 HA CYS A 18 7.135 -11.455 -5.783 1.00 75.04 H new ATOM 0 HB2 CYS A 18 8.223 -14.242 -5.303 1.00 20.31 H new ATOM 0 HB3 CYS A 18 6.974 -13.952 -6.497 1.00 20.31 H new ATOM 259 N CYS A 19 4.873 -12.561 -5.299 1.00 73.24 N ATOM 260 CA CYS A 19 3.532 -12.881 -4.827 1.00 63.43 C ATOM 261 C CYS A 19 3.489 -14.279 -4.218 1.00 52.23 C ATOM 262 O CYS A 19 4.358 -15.117 -4.463 1.00 22.54 O ATOM 263 CB CYS A 19 2.527 -12.784 -5.978 1.00 61.42 C ATOM 264 SG CYS A 19 1.779 -11.134 -6.175 1.00 33.31 S ATOM 0 H CYS A 19 4.913 -12.235 -6.265 1.00 73.24 H new ATOM 0 HA CYS A 19 3.263 -12.159 -4.056 1.00 63.43 H new ATOM 0 HB2 CYS A 19 3.027 -13.058 -6.907 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.734 -13.514 -5.816 1.00 61.42 H new ATOM 0 HG CYS A 19 0.946 -11.151 -7.173 1.00 33.31 H new ATOM 269 N PRO A 20 2.453 -14.540 -3.406 1.00 55.32 N ATOM 270 CA PRO A 20 2.272 -15.836 -2.746 1.00 64.03 C ATOM 271 C PRO A 20 1.904 -16.941 -3.729 1.00 53.22 C ATOM 272 O PRO A 20 1.734 -16.692 -4.921 1.00 4.23 O ATOM 273 CB PRO A 20 1.118 -15.579 -1.773 1.00 1.15 C ATOM 274 CG PRO A 20 0.360 -14.446 -2.374 1.00 72.13 C ATOM 275 CD PRO A 20 1.381 -13.588 -3.070 1.00 53.44 C ATOM 0 HA PRO A 20 3.187 -16.179 -2.263 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.489 -16.462 -1.663 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.487 -15.325 -0.779 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.390 -14.808 -3.077 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.168 -13.880 -1.607 1.00 72.13 H new ATOM 0 HD2 PRO A 20 0.969 -13.116 -3.962 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.742 -12.788 -2.424 1.00 53.44 H new ATOM 283 N ASN A 21 1.782 -18.163 -3.221 1.00 0.34 N ATOM 284 CA ASN A 21 1.435 -19.307 -4.054 1.00 31.11 C ATOM 285 C ASN A 21 2.515 -19.565 -5.101 1.00 11.01 C ATOM 286 O ASN A 21 2.244 -20.133 -6.160 1.00 61.11 O ATOM 287 CB ASN A 21 0.088 -19.072 -4.742 1.00 21.30 C ATOM 288 CG ASN A 21 -0.964 -18.542 -3.788 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.092 -17.332 -3.598 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.723 -19.448 -3.181 1.00 70.15 N ATOM 0 H ASN A 21 1.919 -18.386 -2.235 1.00 0.34 H new ATOM 0 HA ASN A 21 1.360 -20.184 -3.411 1.00 31.11 H new ATOM 0 HB2 ASN A 21 0.220 -18.366 -5.562 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.261 -20.007 -5.180 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -2.447 -19.151 -2.527 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -1.581 -20.440 -3.369 1.00 70.15 H new ATOM 297 N TYR A 22 3.738 -19.146 -4.796 1.00 51.04 N ATOM 298 CA TYR A 22 4.859 -19.331 -5.711 1.00 1.12 C ATOM 299 C TYR A 22 6.077 -19.880 -4.975 1.00 52.41 C ATOM 300 O TYR A 22 6.024 -20.148 -3.775 1.00 62.51 O ATOM 301 CB TYR A 22 5.212 -18.008 -6.391 1.00 61.10 C ATOM 302 CG TYR A 22 4.224 -17.591 -7.457 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.771 -18.500 -8.405 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.743 -16.289 -7.517 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.869 -18.125 -9.382 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.840 -15.904 -8.489 1.00 21.41 C ATOM 307 CZ TYR A 22 2.406 -16.826 -9.419 1.00 34.11 C ATOM 308 OH TYR A 22 1.507 -16.447 -10.389 1.00 55.13 O ATOM 0 H TYR A 22 3.979 -18.676 -3.923 1.00 51.04 H new ATOM 0 HA TYR A 22 4.561 -20.053 -6.471 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.270 -17.225 -5.635 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.202 -18.092 -6.839 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.130 -19.518 -8.378 1.00 3.31 H new ATOM 0 HD2 TYR A 22 4.081 -15.565 -6.791 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.529 -18.844 -10.112 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.476 -14.888 -8.521 1.00 21.41 H new ATOM 0 HH TYR A 22 1.281 -15.500 -10.274 1.00 55.13 H new ATOM 318 N LYS A 23 7.176 -20.042 -5.704 1.00 54.25 N ATOM 319 CA LYS A 23 8.411 -20.556 -5.124 1.00 45.31 C ATOM 320 C LYS A 23 9.626 -20.047 -5.892 1.00 22.33 C ATOM 321 O LYS A 23 9.885 -20.473 -7.017 1.00 40.30 O ATOM 322 CB LYS A 23 8.400 -22.086 -5.122 1.00 73.10 C ATOM 323 CG LYS A 23 9.211 -22.700 -3.994 1.00 15.21 C ATOM 324 CD LYS A 23 10.684 -22.796 -4.357 1.00 24.44 C ATOM 325 CE LYS A 23 11.535 -23.140 -3.144 1.00 3.21 C ATOM 326 NZ LYS A 23 11.067 -24.384 -2.473 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.236 -19.824 -6.699 1.00 54.25 H new ATOM 0 HA LYS A 23 8.477 -20.198 -4.097 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.369 -22.433 -5.048 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.789 -22.445 -6.075 1.00 73.10 H new ATOM 0 HG2 LYS A 23 9.096 -22.099 -3.092 1.00 15.21 H new ATOM 0 HG3 LYS A 23 8.826 -23.694 -3.766 1.00 15.21 H new ATOM 0 HD2 LYS A 23 10.822 -23.556 -5.127 1.00 24.44 H new ATOM 0 HD3 LYS A 23 11.018 -21.849 -4.781 1.00 24.44 H new ATOM 0 HE2 LYS A 23 12.573 -23.262 -3.452 1.00 3.21 H new ATOM 0 HE3 LYS A 23 11.508 -22.313 -2.435 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 11.781 -24.697 -1.784 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 10.170 -24.197 -1.981 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 10.923 -25.129 -3.184 1.00 45.31 H new ATOM 340 N CYS A 24 10.369 -19.134 -5.275 1.00 62.15 N ATOM 341 CA CYS A 24 11.559 -18.567 -5.899 1.00 54.24 C ATOM 342 C CYS A 24 12.564 -19.660 -6.247 1.00 11.13 C ATOM 343 O CYS A 24 13.120 -20.313 -5.363 1.00 75.22 O ATOM 344 CB CYS A 24 12.208 -17.540 -4.969 1.00 41.15 C ATOM 345 SG CYS A 24 13.277 -16.336 -5.822 1.00 25.54 S ATOM 0 H CYS A 24 10.168 -18.771 -4.343 1.00 62.15 H new ATOM 0 HA CYS A 24 11.254 -18.071 -6.821 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.424 -17.001 -4.437 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.798 -18.067 -4.219 1.00 41.15 H new ATOM 350 N SER A 25 12.793 -19.855 -7.543 1.00 32.52 N ATOM 351 CA SER A 25 13.729 -20.872 -8.009 1.00 1.12 C ATOM 352 C SER A 25 15.154 -20.328 -8.033 1.00 34.44 C ATOM 353 O SER A 25 15.482 -19.450 -8.831 1.00 4.33 O ATOM 354 CB SER A 25 13.332 -21.359 -9.403 1.00 12.42 C ATOM 355 OG SER A 25 14.279 -22.284 -9.909 1.00 23.12 O ATOM 0 H SER A 25 12.343 -19.322 -8.288 1.00 32.52 H new ATOM 0 HA SER A 25 13.692 -21.712 -7.315 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.348 -21.827 -9.362 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.252 -20.508 -10.080 1.00 12.42 H new ATOM 0 HG SER A 25 14.194 -22.339 -10.884 1.00 23.12 H new ATOM 361 N SER A 26 15.998 -20.857 -7.154 1.00 52.34 N ATOM 362 CA SER A 26 17.388 -20.423 -7.071 1.00 21.21 C ATOM 363 C SER A 26 18.175 -20.883 -8.295 1.00 34.35 C ATOM 364 O SER A 26 19.268 -20.388 -8.567 1.00 13.44 O ATOM 365 CB SER A 26 18.040 -20.967 -5.797 1.00 74.32 C ATOM 366 OG SER A 26 17.205 -20.762 -4.671 1.00 45.15 O ATOM 0 H SER A 26 15.744 -21.587 -6.489 1.00 52.34 H new ATOM 0 HA SER A 26 17.401 -19.334 -7.040 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.243 -22.031 -5.914 1.00 74.32 H new ATOM 0 HB3 SER A 26 18.999 -20.475 -5.637 1.00 74.32 H new ATOM 0 HG SER A 26 17.642 -21.119 -3.870 1.00 45.15 H new ATOM 372 N LYS A 27 17.610 -21.835 -9.029 1.00 3.33 N ATOM 373 CA LYS A 27 18.254 -22.363 -10.226 1.00 11.51 C ATOM 374 C LYS A 27 18.381 -21.285 -11.297 1.00 70.43 C ATOM 375 O LYS A 27 19.483 -20.959 -11.737 1.00 4.43 O ATOM 376 CB LYS A 27 17.463 -23.552 -10.774 1.00 73.31 C ATOM 377 CG LYS A 27 17.911 -24.891 -10.212 1.00 63.31 C ATOM 378 CD LYS A 27 17.571 -25.018 -8.737 1.00 11.12 C ATOM 379 CE LYS A 27 18.030 -26.355 -8.173 1.00 54.41 C ATOM 380 NZ LYS A 27 17.614 -26.530 -6.754 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.706 -22.257 -8.816 1.00 3.33 H new ATOM 0 HA LYS A 27 19.255 -22.696 -9.952 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.406 -23.409 -10.550 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.559 -23.572 -11.860 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.433 -25.698 -10.767 1.00 63.31 H new ATOM 0 HG3 LYS A 27 18.986 -25.003 -10.349 1.00 63.31 H new ATOM 0 HD2 LYS A 27 18.043 -24.207 -8.182 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.495 -24.914 -8.600 1.00 11.12 H new ATOM 0 HE2 LYS A 27 17.617 -27.164 -8.775 1.00 54.41 H new ATOM 0 HE3 LYS A 27 19.115 -26.426 -8.245 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 17.945 -27.452 -6.406 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 18.029 -25.772 -6.175 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 16.577 -26.488 -6.689 1.00 44.32 H new ATOM 394 N ASP A 28 17.245 -20.734 -11.712 1.00 70.12 N ATOM 395 CA ASP A 28 17.228 -19.690 -12.730 1.00 12.34 C ATOM 396 C ASP A 28 16.953 -18.326 -12.105 1.00 30.23 C ATOM 397 O ASP A 28 16.697 -17.349 -12.810 1.00 2.20 O ATOM 398 CB ASP A 28 16.172 -20.002 -13.792 1.00 23.31 C ATOM 399 CG ASP A 28 16.786 -20.410 -15.116 1.00 63.22 C ATOM 400 OD1 ASP A 28 17.774 -19.771 -15.534 1.00 23.13 O ATOM 401 OD2 ASP A 28 16.278 -21.367 -15.736 1.00 74.32 O1- ATOM 0 H ASP A 28 16.324 -20.993 -11.359 1.00 70.12 H new ATOM 0 HA ASP A 28 18.210 -19.661 -13.203 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.525 -20.802 -13.433 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.542 -19.126 -13.942 1.00 23.31 H new ATOM 406 N LEU A 29 17.005 -18.267 -10.779 1.00 12.24 N ATOM 407 CA LEU A 29 16.761 -17.023 -10.058 1.00 14.53 C ATOM 408 C LEU A 29 15.450 -16.384 -10.503 1.00 31.13 C ATOM 409 O LEU A 29 15.364 -15.166 -10.666 1.00 63.14 O ATOM 410 CB LEU A 29 17.917 -16.046 -10.280 1.00 14.51 C ATOM 411 CG LEU A 29 19.312 -16.565 -9.924 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.383 -15.675 -10.534 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.480 -16.647 -8.414 1.00 71.40 C ATOM 0 H LEU A 29 17.214 -19.067 -10.181 1.00 12.24 H new ATOM 0 HA LEU A 29 16.689 -17.257 -8.996 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.919 -15.748 -11.329 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.725 -15.147 -9.694 1.00 14.51 H new ATOM 0 HG LEU A 29 19.423 -17.568 -10.337 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.369 -16.059 -10.271 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.275 -15.667 -11.619 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.275 -14.660 -10.151 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.478 -17.018 -8.179 1.00 71.40 H new ATOM 0 HD22 LEU A 29 19.349 -15.656 -7.979 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.734 -17.326 -8.001 1.00 71.40 H new ATOM 425 N TRP A 30 14.430 -17.213 -10.697 1.00 32.21 N ATOM 426 CA TRP A 30 13.121 -16.729 -11.122 1.00 53.11 C ATOM 427 C TRP A 30 12.011 -17.364 -10.294 1.00 14.33 C ATOM 428 O TRP A 30 12.134 -18.503 -9.841 1.00 3.31 O ATOM 429 CB TRP A 30 12.902 -17.026 -12.606 1.00 44.30 C ATOM 430 CG TRP A 30 12.572 -18.462 -12.881 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.289 -19.557 -12.491 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.443 -18.958 -13.609 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.673 -20.704 -12.932 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.538 -20.363 -13.619 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.359 -18.352 -14.252 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.592 -21.169 -14.248 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.421 -19.152 -14.875 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.542 -20.549 -14.869 1.00 2.33 C ATOM 0 H TRP A 30 14.484 -18.223 -10.567 1.00 32.21 H new ATOM 0 HA TRP A 30 13.092 -15.650 -10.967 1.00 53.11 H new ATOM 0 HB2 TRP A 30 12.094 -16.397 -12.980 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.800 -16.754 -13.160 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.205 -19.526 -11.920 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.007 -21.655 -12.773 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.257 -17.277 -14.261 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.684 -22.245 -14.246 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.580 -18.694 -15.375 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.792 -21.147 -15.364 1.00 2.33 H new ATOM 449 N CYS A 31 10.926 -16.623 -10.098 1.00 52.24 N ATOM 450 CA CYS A 31 9.793 -17.113 -9.323 1.00 15.54 C ATOM 451 C CYS A 31 9.079 -18.244 -10.059 1.00 65.10 C ATOM 452 O CYS A 31 8.451 -18.025 -11.095 1.00 65.15 O ATOM 453 CB CYS A 31 8.811 -15.975 -9.038 1.00 31.53 C ATOM 454 SG CYS A 31 9.597 -14.455 -8.414 1.00 20.04 S ATOM 0 H CYS A 31 10.807 -15.679 -10.466 1.00 52.24 H new ATOM 0 HA CYS A 31 10.173 -17.501 -8.378 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.267 -15.741 -9.953 1.00 31.53 H new ATOM 0 HB3 CYS A 31 8.076 -16.317 -8.309 1.00 31.53 H new ATOM 459 N LYS A 32 9.180 -19.453 -9.517 1.00 72.54 N ATOM 460 CA LYS A 32 8.544 -20.617 -10.119 1.00 32.34 C ATOM 461 C LYS A 32 7.130 -20.806 -9.578 1.00 33.23 C ATOM 462 O LYS A 32 6.671 -20.038 -8.732 1.00 31.12 O ATOM 463 CB LYS A 32 9.375 -21.874 -9.852 1.00 55.02 C ATOM 464 CG LYS A 32 10.338 -22.216 -10.976 1.00 75.53 C ATOM 465 CD LYS A 32 10.938 -23.601 -10.794 1.00 62.23 C ATOM 466 CE LYS A 32 11.744 -24.022 -12.013 1.00 11.23 C ATOM 467 NZ LYS A 32 11.739 -25.501 -12.196 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.697 -19.652 -8.661 1.00 72.54 H new ATOM 0 HA LYS A 32 8.484 -20.450 -11.194 1.00 32.34 H new ATOM 0 HB2 LYS A 32 9.940 -21.737 -8.930 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.703 -22.717 -9.692 1.00 55.02 H new ATOM 0 HG2 LYS A 32 9.816 -22.167 -11.931 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.136 -21.474 -11.011 1.00 75.53 H new ATOM 0 HD2 LYS A 32 11.579 -23.608 -9.912 1.00 62.23 H new ATOM 0 HD3 LYS A 32 10.142 -24.323 -10.615 1.00 62.23 H new ATOM 0 HE2 LYS A 32 11.334 -23.544 -12.903 1.00 11.23 H new ATOM 0 HE3 LYS A 32 12.771 -23.672 -11.908 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 12.299 -25.749 -13.037 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 12.154 -25.956 -11.358 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 10.761 -25.832 -12.321 1.00 60.44 H new ATOM 481 N TYR A 33 6.445 -21.833 -10.070 1.00 42.53 N ATOM 482 CA TYR A 33 5.083 -22.121 -9.637 1.00 13.01 C ATOM 483 C TYR A 33 5.083 -23.045 -8.424 1.00 25.31 C ATOM 484 O TYR A 33 5.889 -23.970 -8.331 1.00 63.32 O ATOM 485 CB TYR A 33 4.287 -22.759 -10.777 1.00 71.53 C ATOM 486 CG TYR A 33 4.947 -23.986 -11.364 1.00 65.34 C ATOM 487 CD1 TYR A 33 4.790 -25.234 -10.771 1.00 51.22 C ATOM 488 CD2 TYR A 33 5.724 -23.900 -12.512 1.00 3.42 C ATOM 489 CE1 TYR A 33 5.392 -26.357 -11.303 1.00 54.04 C ATOM 490 CE2 TYR A 33 6.327 -25.019 -13.052 1.00 30.42 C ATOM 491 CZ TYR A 33 6.159 -26.245 -12.444 1.00 65.33 C ATOM 492 OH TYR A 33 6.758 -27.362 -12.978 1.00 74.12 O ATOM 0 H TYR A 33 6.811 -22.480 -10.769 1.00 42.53 H new ATOM 0 HA TYR A 33 4.611 -21.180 -9.356 1.00 13.01 H new ATOM 0 HB2 TYR A 33 3.297 -23.030 -10.410 1.00 71.53 H new ATOM 0 HB3 TYR A 33 4.144 -22.021 -11.566 1.00 71.53 H new ATOM 0 HD1 TYR A 33 4.187 -25.326 -9.880 1.00 51.22 H new ATOM 0 HD2 TYR A 33 5.859 -22.941 -12.991 1.00 3.42 H new ATOM 0 HE1 TYR A 33 5.263 -27.318 -10.828 1.00 54.04 H new ATOM 0 HE2 TYR A 33 6.927 -24.934 -13.946 1.00 30.42 H new ATOM 0 HH TYR A 33 7.261 -27.111 -13.781 1.00 74.12 H new