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= -0.0317 X(o=-0.032,f=-0.44) USER MOD Single : A 17 LYS NZ :NH3+ -158:sc= -0.0422 (180deg=-0.305) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.027 X(o=-0.027,f=-0.13) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -169:sc=-0.00027 (180deg=-0.0816) USER MOD Single : A 25 SER OG : rot -170:sc= -0.0743 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0247 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 6.848 -14.530 -13.986 1.00 42.35 N ATOM 100 CA ALA A 8 8.030 -14.520 -14.838 1.00 21.41 C ATOM 101 C ALA A 8 8.948 -13.353 -14.490 1.00 62.40 C ATOM 102 O ALA A 8 9.403 -12.624 -15.370 1.00 64.32 O ATOM 103 CB ALA A 8 7.624 -14.455 -16.303 1.00 43.33 C ATOM 0 HA ALA A 8 8.580 -15.445 -14.665 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.517 -14.448 -16.928 1.00 43.33 H new ATOM 0 HB2 ALA A 8 7.014 -15.324 -16.551 1.00 43.33 H new ATOM 0 HB3 ALA A 8 7.049 -13.546 -16.481 1.00 43.33 H new ATOM 109 N SER A 9 9.216 -13.182 -13.199 1.00 22.43 N ATOM 110 CA SER A 9 10.076 -12.101 -12.734 1.00 5.15 C ATOM 111 C SER A 9 11.342 -12.654 -12.086 1.00 0.41 C ATOM 112 O SER A 9 11.446 -13.853 -11.826 1.00 24.12 O ATOM 113 CB SER A 9 9.325 -11.216 -11.737 1.00 25.31 C ATOM 114 OG SER A 9 8.231 -10.564 -12.358 1.00 53.42 O ATOM 0 H SER A 9 8.850 -13.778 -12.457 1.00 22.43 H new ATOM 0 HA SER A 9 10.363 -11.501 -13.598 1.00 5.15 H new ATOM 0 HB2 SER A 9 8.967 -11.823 -10.905 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.006 -10.474 -11.320 1.00 25.31 H new ATOM 0 HG SER A 9 7.766 -10.006 -11.700 1.00 53.42 H new ATOM 120 N ARG A 10 12.302 -11.772 -11.829 1.00 50.11 N ATOM 121 CA ARG A 10 13.562 -12.171 -11.213 1.00 34.34 C ATOM 122 C ARG A 10 13.507 -11.994 -9.699 1.00 72.10 C ATOM 123 O ARG A 10 12.845 -11.087 -9.192 1.00 31.13 O ATOM 124 CB ARG A 10 14.718 -11.352 -11.791 1.00 33.42 C ATOM 125 CG ARG A 10 14.782 -11.376 -13.310 1.00 13.14 C ATOM 126 CD ARG A 10 15.128 -12.763 -13.831 1.00 44.41 C ATOM 127 NE ARG A 10 14.613 -12.986 -15.179 1.00 11.22 N ATOM 128 CZ ARG A 10 15.036 -13.960 -15.975 1.00 12.24 C ATOM 129 NH1 ARG A 10 15.976 -14.799 -15.562 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 14.518 -14.099 -17.189 1.00 12.20 N ATOM 0 H ARG A 10 12.231 -10.776 -12.038 1.00 50.11 H new ATOM 0 HA ARG A 10 13.727 -13.226 -11.432 1.00 34.34 H new ATOM 0 HB2 ARG A 10 14.623 -10.319 -11.456 1.00 33.42 H new ATOM 0 HB3 ARG A 10 15.658 -11.732 -11.390 1.00 33.42 H new ATOM 0 HG2 ARG A 10 13.823 -11.061 -13.721 1.00 13.14 H new ATOM 0 HG3 ARG A 10 15.528 -10.660 -13.655 1.00 13.14 H new ATOM 0 HD2 ARG A 10 16.211 -12.890 -13.831 1.00 44.41 H new ATOM 0 HD3 ARG A 10 14.718 -13.516 -13.157 1.00 44.41 H new ATOM 0 HE ARG A 10 13.888 -12.359 -15.528 1.00 11.22 H new ATOM 0 HH11 ARG A 10 16.377 -14.697 -14.630 1.00 61.42 H new ATOM 0 HH12 ARG A 10 16.298 -15.546 -16.177 1.00 61.42 H new ATOM 0 HH21 ARG A 10 13.794 -13.457 -17.511 1.00 12.20 H new ATOM 0 HH22 ARG A 10 14.844 -14.848 -17.800 1.00 12.20 H new ATOM 144 N CYS A 11 14.207 -12.865 -8.980 1.00 65.31 N ATOM 145 CA CYS A 11 14.238 -12.807 -7.525 1.00 73.31 C ATOM 146 C CYS A 11 15.379 -13.656 -6.970 1.00 31.33 C ATOM 147 O CYS A 11 15.901 -14.535 -7.655 1.00 31.22 O ATOM 148 CB CYS A 11 12.905 -13.284 -6.946 1.00 34.22 C ATOM 149 SG CYS A 11 12.628 -15.079 -7.097 1.00 75.14 S ATOM 0 H CYS A 11 14.761 -13.621 -9.383 1.00 65.31 H new ATOM 0 HA CYS A 11 14.404 -11.770 -7.232 1.00 73.31 H new ATOM 0 HB2 CYS A 11 12.859 -13.007 -5.893 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.094 -12.758 -7.449 1.00 34.22 H new ATOM 154 N SER A 12 15.760 -13.385 -5.726 1.00 0.14 N ATOM 155 CA SER A 12 16.841 -14.121 -5.081 1.00 52.12 C ATOM 156 C SER A 12 16.339 -14.837 -3.830 1.00 40.24 C ATOM 157 O SER A 12 15.296 -14.503 -3.269 1.00 64.52 O ATOM 158 CB SER A 12 17.983 -13.173 -4.714 1.00 31.51 C ATOM 159 OG SER A 12 18.916 -13.062 -5.776 1.00 44.41 O ATOM 0 H SER A 12 15.336 -12.662 -5.145 1.00 0.14 H new ATOM 0 HA SER A 12 17.209 -14.868 -5.784 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.580 -12.189 -4.475 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.488 -13.536 -3.819 1.00 31.51 H new ATOM 0 HG SER A 12 19.635 -12.449 -5.517 1.00 44.41 H new ATOM 165 N PRO A 13 17.100 -15.849 -3.384 1.00 24.32 N ATOM 166 CA PRO A 13 16.754 -16.634 -2.196 1.00 60.42 C ATOM 167 C PRO A 13 16.894 -15.830 -0.908 1.00 71.01 C ATOM 168 O PRO A 13 16.362 -16.211 0.136 1.00 74.03 O ATOM 169 CB PRO A 13 17.766 -17.782 -2.223 1.00 4.45 C ATOM 170 CG PRO A 13 18.929 -17.243 -2.982 1.00 53.31 C ATOM 171 CD PRO A 13 18.356 -16.302 -4.004 1.00 1.04 C ATOM 0 HA PRO A 13 15.715 -16.963 -2.213 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.055 -18.079 -1.215 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.351 -18.665 -2.709 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.621 -16.724 -2.319 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.488 -18.046 -3.461 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.029 -15.468 -4.204 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.177 -16.803 -4.955 1.00 1.04 H new ATOM 179 N LYS A 14 17.612 -14.715 -0.987 1.00 72.01 N ATOM 180 CA LYS A 14 17.821 -13.855 0.172 1.00 72.32 C ATOM 181 C LYS A 14 16.736 -12.787 0.260 1.00 63.30 C ATOM 182 O LYS A 14 16.290 -12.429 1.349 1.00 12.54 O ATOM 183 CB LYS A 14 19.199 -13.192 0.099 1.00 14.54 C ATOM 184 CG LYS A 14 19.359 -12.251 -1.083 1.00 61.00 C ATOM 185 CD LYS A 14 20.772 -11.700 -1.168 1.00 45.10 C ATOM 186 CE LYS A 14 20.996 -10.939 -2.467 1.00 32.43 C ATOM 187 NZ LYS A 14 22.364 -10.355 -2.537 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.059 -14.385 -1.842 1.00 72.01 H new ATOM 0 HA LYS A 14 17.769 -14.475 1.067 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.376 -12.638 1.021 1.00 14.54 H new ATOM 0 HB3 LYS A 14 19.963 -13.967 0.042 1.00 14.54 H new ATOM 0 HG2 LYS A 14 19.117 -12.779 -2.005 1.00 61.00 H new ATOM 0 HG3 LYS A 14 18.651 -11.427 -0.992 1.00 61.00 H new ATOM 0 HD2 LYS A 14 20.958 -11.039 -0.321 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.488 -12.519 -1.096 1.00 45.10 H new ATOM 0 HE2 LYS A 14 20.844 -11.610 -3.312 1.00 32.43 H new ATOM 0 HE3 LYS A 14 20.256 -10.143 -2.554 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 22.478 -9.845 -3.436 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 22.501 -9.695 -1.745 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 23.070 -11.117 -2.479 1.00 64.13 H new ATOM 201 N ASN A 15 16.312 -12.284 -0.895 1.00 73.33 N ATOM 202 CA ASN A 15 15.278 -11.257 -0.948 1.00 14.32 C ATOM 203 C ASN A 15 14.179 -11.643 -1.934 1.00 31.45 C ATOM 204 O ASN A 15 14.050 -11.044 -3.002 1.00 73.52 O ATOM 205 CB ASN A 15 15.885 -9.911 -1.347 1.00 20.35 C ATOM 206 CG ASN A 15 16.392 -9.129 -0.150 1.00 54.24 C ATOM 207 OD1 ASN A 15 15.697 -8.994 0.857 1.00 4.04 O ATOM 208 ND2 ASN A 15 17.609 -8.608 -0.256 1.00 75.12 N ATOM 0 H ASN A 15 16.669 -12.571 -1.807 1.00 73.33 H new ATOM 0 HA ASN A 15 14.838 -11.169 0.045 1.00 14.32 H new ATOM 0 HB2 ASN A 15 16.707 -10.078 -2.043 1.00 20.35 H new ATOM 0 HB3 ASN A 15 15.136 -9.319 -1.874 1.00 20.35 H new ATOM 0 HD21 ASN A 15 18.003 -8.071 0.516 1.00 75.12 H new ATOM 0 HD22 ASN A 15 18.150 -8.745 -1.110 1.00 75.12 H new ATOM 215 N ASP A 16 13.388 -12.645 -1.567 1.00 24.31 N ATOM 216 CA ASP A 16 12.299 -13.110 -2.418 1.00 0.44 C ATOM 217 C ASP A 16 11.012 -12.347 -2.119 1.00 51.11 C ATOM 218 O ASP A 16 10.409 -12.516 -1.059 1.00 12.13 O ATOM 219 CB ASP A 16 12.074 -14.610 -2.220 1.00 11.43 C ATOM 220 CG ASP A 16 10.747 -15.077 -2.789 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.012 -15.787 -2.073 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.445 -14.728 -3.949 1.00 42.24 O1- ATOM 0 H ASP A 16 13.480 -13.151 -0.686 1.00 24.31 H new ATOM 0 HA ASP A 16 12.577 -12.925 -3.456 1.00 0.44 H new ATOM 0 HB2 ASP A 16 12.884 -15.162 -2.696 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.112 -14.843 -1.156 1.00 11.43 H new ATOM 227 N LYS A 17 10.598 -11.504 -3.059 1.00 23.35 N ATOM 228 CA LYS A 17 9.383 -10.713 -2.897 1.00 42.15 C ATOM 229 C LYS A 17 8.403 -10.983 -4.036 1.00 51.55 C ATOM 230 O LYS A 17 7.994 -10.065 -4.747 1.00 62.31 O ATOM 231 CB LYS A 17 9.723 -9.223 -2.846 1.00 23.24 C ATOM 232 CG LYS A 17 10.666 -8.775 -3.951 1.00 75.45 C ATOM 233 CD LYS A 17 12.116 -8.840 -3.507 1.00 63.25 C ATOM 234 CE LYS A 17 12.558 -7.538 -2.853 1.00 34.24 C ATOM 235 NZ LYS A 17 12.651 -6.427 -3.839 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.086 -11.351 -3.941 1.00 23.35 H new ATOM 0 HA LYS A 17 8.912 -11.004 -1.958 1.00 42.15 H new ATOM 0 HB2 LYS A 17 8.800 -8.646 -2.911 1.00 23.24 H new ATOM 0 HB3 LYS A 17 10.174 -8.995 -1.880 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.525 -9.406 -4.829 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.421 -7.755 -4.248 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.246 -9.664 -2.805 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.752 -9.051 -4.367 1.00 63.25 H new ATOM 0 HE2 LYS A 17 11.852 -7.268 -2.067 1.00 34.24 H new ATOM 0 HE3 LYS A 17 13.527 -7.682 -2.375 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.285 -5.689 -3.472 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 13.027 -6.791 -4.738 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 11.706 -6.023 -3.997 1.00 14.50 H new ATOM 249 N CYS A 18 8.031 -12.247 -4.201 1.00 5.25 N ATOM 250 CA CYS A 18 7.098 -12.639 -5.251 1.00 75.04 C ATOM 251 C CYS A 18 5.735 -12.995 -4.663 1.00 70.24 C ATOM 252 O CYS A 18 5.628 -13.359 -3.492 1.00 33.01 O ATOM 253 CB CYS A 18 7.652 -13.827 -6.038 1.00 20.31 C ATOM 254 SG CYS A 18 9.345 -13.580 -6.666 1.00 55.44 S ATOM 0 H CYS A 18 8.361 -13.018 -3.621 1.00 5.25 H new ATOM 0 HA CYS A 18 6.973 -11.792 -5.926 1.00 75.04 H new ATOM 0 HB2 CYS A 18 7.638 -14.710 -5.399 1.00 20.31 H new ATOM 0 HB3 CYS A 18 6.990 -14.032 -6.880 1.00 20.31 H new ATOM 259 N CYS A 19 4.696 -12.887 -5.486 1.00 73.24 N ATOM 260 CA CYS A 19 3.340 -13.196 -5.049 1.00 63.43 C ATOM 261 C CYS A 19 3.279 -14.577 -4.402 1.00 52.23 C ATOM 262 O CYS A 19 4.157 -15.419 -4.594 1.00 22.54 O ATOM 263 CB CYS A 19 2.374 -13.132 -6.234 1.00 61.42 C ATOM 264 SG CYS A 19 1.643 -11.487 -6.510 1.00 33.31 S ATOM 0 H CYS A 19 4.768 -12.588 -6.459 1.00 73.24 H new ATOM 0 HA CYS A 19 3.045 -12.454 -4.307 1.00 63.43 H new ATOM 0 HB2 CYS A 19 2.902 -13.439 -7.137 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.572 -13.852 -6.074 1.00 61.42 H new ATOM 0 HG CYS A 19 0.843 -11.534 -7.534 1.00 33.31 H new ATOM 269 N PRO A 20 2.217 -14.816 -3.618 1.00 55.32 N ATOM 270 CA PRO A 20 2.015 -16.093 -2.927 1.00 64.03 C ATOM 271 C PRO A 20 1.681 -17.227 -3.891 1.00 53.22 C ATOM 272 O PRO A 20 1.512 -17.005 -5.089 1.00 4.23 O ATOM 273 CB PRO A 20 0.829 -15.812 -2.001 1.00 1.15 C ATOM 274 CG PRO A 20 0.091 -14.697 -2.659 1.00 72.13 C ATOM 275 CD PRO A 20 1.133 -13.859 -3.344 1.00 53.44 C ATOM 0 HA PRO A 20 2.914 -16.420 -2.404 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.197 -16.693 -1.888 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.164 -15.530 -1.003 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.636 -15.079 -3.376 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.463 -14.110 -1.927 1.00 72.13 H new ATOM 0 HD2 PRO A 20 0.750 -13.413 -4.262 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.471 -13.040 -2.709 1.00 53.44 H new ATOM 283 N ASN A 21 1.586 -18.442 -3.359 1.00 0.34 N ATOM 284 CA ASN A 21 1.272 -19.610 -4.173 1.00 31.11 C ATOM 285 C ASN A 21 2.366 -19.863 -5.206 1.00 11.01 C ATOM 286 O ASN A 21 2.117 -20.452 -6.258 1.00 61.11 O ATOM 287 CB ASN A 21 -0.074 -19.422 -4.875 1.00 21.30 C ATOM 288 CG ASN A 21 -1.152 -18.921 -3.932 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.436 -17.725 -3.875 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.759 -19.839 -3.188 1.00 70.15 N ATOM 0 H ASN A 21 1.722 -18.643 -2.368 1.00 0.34 H new ATOM 0 HA ASN A 21 1.212 -20.476 -3.513 1.00 31.11 H new ATOM 0 HB2 ASN A 21 0.043 -18.716 -5.697 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.389 -20.370 -5.312 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -2.493 -19.563 -2.536 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -1.491 -20.820 -3.269 1.00 70.15 H new ATOM 297 N TYR A 22 3.578 -19.415 -4.899 1.00 51.04 N ATOM 298 CA TYR A 22 4.710 -19.590 -5.801 1.00 1.12 C ATOM 299 C TYR A 22 5.927 -20.122 -5.050 1.00 52.41 C ATOM 300 O TYR A 22 5.864 -20.390 -3.850 1.00 62.51 O ATOM 301 CB TYR A 22 5.057 -18.266 -6.482 1.00 61.10 C ATOM 302 CG TYR A 22 4.124 -17.906 -7.617 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.875 -18.803 -8.648 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.493 -16.669 -7.658 1.00 50.10 C ATOM 305 CE1 TYR A 22 3.024 -18.479 -9.687 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.639 -16.337 -8.693 1.00 21.41 C ATOM 307 CZ TYR A 22 2.409 -17.245 -9.704 1.00 34.11 C ATOM 308 OH TYR A 22 1.560 -16.918 -10.737 1.00 55.13 O ATOM 0 H TYR A 22 3.802 -18.927 -4.032 1.00 51.04 H new ATOM 0 HA TYR A 22 4.427 -20.318 -6.561 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.037 -17.469 -5.739 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.076 -18.320 -6.864 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.355 -19.770 -8.637 1.00 3.31 H new ATOM 0 HD2 TYR A 22 3.673 -15.955 -6.868 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.842 -19.188 -10.481 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.155 -15.372 -8.709 1.00 21.41 H new ATOM 0 HH TYR A 22 1.209 -16.014 -10.598 1.00 55.13 H new ATOM 318 N LYS A 23 7.036 -20.274 -5.767 1.00 54.25 N ATOM 319 CA LYS A 23 8.270 -20.772 -5.171 1.00 45.31 C ATOM 320 C LYS A 23 9.488 -20.228 -5.910 1.00 22.33 C ATOM 321 O LYS A 23 9.776 -20.633 -7.037 1.00 40.30 O ATOM 322 CB LYS A 23 8.288 -22.303 -5.191 1.00 73.10 C ATOM 323 CG LYS A 23 9.485 -22.906 -4.477 1.00 15.21 C ATOM 324 CD LYS A 23 9.554 -22.455 -3.027 1.00 24.44 C ATOM 325 CE LYS A 23 10.622 -23.216 -2.257 1.00 3.21 C ATOM 326 NZ LYS A 23 10.221 -24.627 -1.999 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.105 -20.059 -6.762 1.00 54.25 H new ATOM 0 HA LYS A 23 8.311 -20.428 -4.137 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.374 -22.675 -4.728 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.283 -22.645 -6.226 1.00 73.10 H new ATOM 0 HG2 LYS A 23 9.425 -23.994 -4.518 1.00 15.21 H new ATOM 0 HG3 LYS A 23 10.401 -22.618 -4.993 1.00 15.21 H new ATOM 0 HD2 LYS A 23 9.767 -21.387 -2.987 1.00 24.44 H new ATOM 0 HD3 LYS A 23 8.585 -22.605 -2.552 1.00 24.44 H new ATOM 0 HE2 LYS A 23 11.555 -23.201 -2.820 1.00 3.21 H new ATOM 0 HE3 LYS A 23 10.813 -22.714 -1.309 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 10.881 -25.057 -1.319 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 9.258 -24.648 -1.607 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 10.244 -25.163 -2.890 1.00 45.31 H new ATOM 340 N CYS A 24 10.203 -19.311 -5.267 1.00 62.15 N ATOM 341 CA CYS A 24 11.392 -18.712 -5.863 1.00 54.24 C ATOM 342 C CYS A 24 12.404 -19.785 -6.252 1.00 11.13 C ATOM 343 O CYS A 24 12.754 -20.646 -5.445 1.00 75.22 O ATOM 344 CB CYS A 24 12.032 -17.721 -4.887 1.00 41.15 C ATOM 345 SG CYS A 24 13.149 -16.518 -5.677 1.00 25.54 S ATOM 0 H CYS A 24 9.980 -18.966 -4.333 1.00 62.15 H new ATOM 0 HA CYS A 24 11.088 -18.180 -6.765 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.243 -17.180 -4.365 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.589 -18.278 -4.133 1.00 41.15 H new ATOM 350 N SER A 25 12.872 -19.726 -7.495 1.00 32.52 N ATOM 351 CA SER A 25 13.842 -20.695 -7.993 1.00 1.12 C ATOM 352 C SER A 25 15.243 -20.094 -8.023 1.00 34.44 C ATOM 353 O SER A 25 15.528 -19.192 -8.810 1.00 4.33 O ATOM 354 CB SER A 25 13.447 -21.167 -9.395 1.00 12.42 C ATOM 355 OG SER A 25 14.426 -22.040 -9.932 1.00 23.12 O ATOM 0 H SER A 25 12.595 -19.018 -8.175 1.00 32.52 H new ATOM 0 HA SER A 25 13.847 -21.550 -7.316 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.484 -21.676 -9.353 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.324 -20.305 -10.051 1.00 12.42 H new ATOM 0 HG SER A 25 14.235 -22.202 -10.879 1.00 23.12 H new ATOM 361 N SER A 26 16.116 -20.601 -7.157 1.00 52.34 N ATOM 362 CA SER A 26 17.488 -20.112 -7.080 1.00 21.21 C ATOM 363 C SER A 26 18.281 -20.522 -8.318 1.00 34.35 C ATOM 364 O SER A 26 19.359 -19.990 -8.584 1.00 13.44 O ATOM 365 CB SER A 26 18.172 -20.648 -5.821 1.00 74.32 C ATOM 366 OG SER A 26 17.240 -20.822 -4.768 1.00 45.15 O ATOM 0 H SER A 26 15.897 -21.350 -6.500 1.00 52.34 H new ATOM 0 HA SER A 26 17.458 -19.023 -7.033 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.656 -21.599 -6.043 1.00 74.32 H new ATOM 0 HB3 SER A 26 18.955 -19.958 -5.507 1.00 74.32 H new ATOM 0 HG SER A 26 17.702 -21.167 -3.976 1.00 45.15 H new ATOM 372 N LYS A 27 17.739 -21.473 -9.072 1.00 3.33 N ATOM 373 CA LYS A 27 18.393 -21.955 -10.283 1.00 11.51 C ATOM 374 C LYS A 27 18.467 -20.855 -11.336 1.00 70.43 C ATOM 375 O LYS A 27 19.552 -20.480 -11.780 1.00 4.43 O ATOM 376 CB LYS A 27 17.643 -23.165 -10.844 1.00 73.31 C ATOM 377 CG LYS A 27 18.098 -24.490 -10.256 1.00 63.31 C ATOM 378 CD LYS A 27 17.506 -24.720 -8.876 1.00 11.12 C ATOM 379 CE LYS A 27 17.633 -26.174 -8.450 1.00 54.41 C ATOM 380 NZ LYS A 27 16.662 -26.526 -7.378 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.848 -21.925 -8.866 1.00 3.33 H new ATOM 0 HA LYS A 27 19.409 -22.253 -10.024 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.577 -23.040 -10.655 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.774 -23.193 -11.926 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.804 -25.304 -10.919 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.186 -24.507 -10.194 1.00 63.31 H new ATOM 0 HD2 LYS A 27 18.012 -24.082 -8.151 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.455 -24.431 -8.877 1.00 11.12 H new ATOM 0 HE2 LYS A 27 17.471 -26.820 -9.313 1.00 54.41 H new ATOM 0 HE3 LYS A 27 18.647 -26.361 -8.097 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 16.781 -27.525 -7.116 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 16.832 -25.927 -6.545 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 15.693 -26.372 -7.723 1.00 44.32 H new ATOM 394 N ASP A 28 17.307 -20.342 -11.731 1.00 70.12 N ATOM 395 CA ASP A 28 17.240 -19.282 -12.731 1.00 12.34 C ATOM 396 C ASP A 28 16.906 -17.942 -12.082 1.00 30.23 C ATOM 397 O ASP A 28 16.598 -16.968 -12.770 1.00 2.20 O ATOM 398 CB ASP A 28 16.197 -19.622 -13.797 1.00 23.31 C ATOM 399 CG ASP A 28 16.826 -20.046 -15.109 1.00 63.22 C ATOM 400 OD1 ASP A 28 16.173 -19.881 -16.161 1.00 23.13 O ATOM 401 OD2 ASP A 28 17.973 -20.542 -15.085 1.00 74.32 O1- ATOM 0 H ASP A 28 16.400 -20.643 -11.374 1.00 70.12 H new ATOM 0 HA ASP A 28 18.218 -19.201 -13.205 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.555 -20.423 -13.430 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.559 -18.754 -13.967 1.00 23.31 H new ATOM 406 N LEU A 29 16.967 -17.902 -10.756 1.00 12.24 N ATOM 407 CA LEU A 29 16.670 -16.682 -10.013 1.00 14.53 C ATOM 408 C LEU A 29 15.325 -16.099 -10.439 1.00 31.13 C ATOM 409 O LEU A 29 15.180 -14.885 -10.577 1.00 63.14 O ATOM 410 CB LEU A 29 17.777 -15.648 -10.227 1.00 14.51 C ATOM 411 CG LEU A 29 19.200 -16.118 -9.925 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.216 -15.126 -10.469 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.391 -16.313 -8.428 1.00 71.40 C ATOM 0 H LEU A 29 17.219 -18.700 -10.173 1.00 12.24 H new ATOM 0 HA LEU A 29 16.617 -16.935 -8.954 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.738 -15.313 -11.263 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.562 -14.780 -9.603 1.00 14.51 H new ATOM 0 HG LEU A 29 19.358 -17.077 -10.419 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.223 -15.477 -10.245 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.095 -15.036 -11.549 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.059 -14.153 -10.004 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.410 -16.648 -8.232 1.00 71.40 H new ATOM 0 HD22 LEU A 29 19.213 -15.369 -7.913 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.687 -17.062 -8.066 1.00 71.40 H new ATOM 425 N TRP A 30 14.347 -16.974 -10.645 1.00 32.21 N ATOM 426 CA TRP A 30 13.014 -16.545 -11.053 1.00 53.11 C ATOM 427 C TRP A 30 11.940 -17.251 -10.232 1.00 14.33 C ATOM 428 O TRP A 30 12.137 -18.376 -9.771 1.00 3.31 O ATOM 429 CB TRP A 30 12.799 -16.823 -12.542 1.00 44.30 C ATOM 430 CG TRP A 30 12.536 -18.266 -12.845 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.301 -19.335 -12.475 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.429 -18.799 -13.581 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.738 -20.500 -12.938 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.589 -20.199 -13.619 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.319 -18.231 -14.211 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.679 -21.034 -14.263 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.417 -19.061 -14.850 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.601 -20.450 -14.871 1.00 2.33 C ATOM 0 H TRP A 30 14.452 -17.983 -10.536 1.00 32.21 H new ATOM 0 HA TRP A 30 12.935 -15.472 -10.876 1.00 53.11 H new ATOM 0 HB2 TRP A 30 11.960 -16.226 -12.898 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.680 -16.498 -13.096 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.215 -19.274 -11.902 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.115 -21.437 -12.797 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.168 -17.162 -14.199 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.819 -22.105 -14.282 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.556 -18.632 -15.341 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.878 -21.072 -15.377 1.00 2.33 H new ATOM 449 N CYS A 31 10.804 -16.585 -10.054 1.00 52.24 N ATOM 450 CA CYS A 31 9.699 -17.149 -9.288 1.00 15.54 C ATOM 451 C CYS A 31 9.069 -18.325 -10.028 1.00 65.10 C ATOM 452 O CYS A 31 8.406 -18.146 -11.051 1.00 65.15 O ATOM 453 CB CYS A 31 8.642 -16.077 -9.016 1.00 31.53 C ATOM 454 SG CYS A 31 9.319 -14.505 -8.393 1.00 20.04 S ATOM 0 H CYS A 31 10.625 -15.654 -10.430 1.00 52.24 H new ATOM 0 HA CYS A 31 10.094 -17.510 -8.338 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.091 -15.883 -9.937 1.00 31.53 H new ATOM 0 HB3 CYS A 31 7.926 -16.464 -8.291 1.00 31.53 H new ATOM 459 N LYS A 32 9.279 -19.528 -9.504 1.00 72.54 N ATOM 460 CA LYS A 32 8.731 -20.734 -10.113 1.00 32.34 C ATOM 461 C LYS A 32 7.347 -21.046 -9.551 1.00 33.23 C ATOM 462 O LYS A 32 6.839 -20.326 -8.692 1.00 31.12 O ATOM 463 CB LYS A 32 9.669 -21.920 -9.877 1.00 55.02 C ATOM 464 CG LYS A 32 10.603 -22.197 -11.042 1.00 75.53 C ATOM 465 CD LYS A 32 11.254 -23.565 -10.922 1.00 62.23 C ATOM 466 CE LYS A 32 11.985 -23.948 -12.199 1.00 11.23 C ATOM 467 NZ LYS A 32 12.071 -25.425 -12.368 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.825 -19.694 -8.659 1.00 72.54 H new ATOM 0 HA LYS A 32 8.638 -20.560 -11.185 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.263 -21.730 -8.983 1.00 55.02 H new ATOM 0 HB3 LYS A 32 9.073 -22.811 -9.680 1.00 55.02 H new ATOM 0 HG2 LYS A 32 10.047 -22.139 -11.977 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.375 -21.428 -11.082 1.00 75.53 H new ATOM 0 HD2 LYS A 32 11.955 -23.564 -10.087 1.00 62.23 H new ATOM 0 HD3 LYS A 32 10.493 -24.313 -10.699 1.00 62.23 H new ATOM 0 HE2 LYS A 32 11.470 -23.514 -13.056 1.00 11.23 H new ATOM 0 HE3 LYS A 32 12.990 -23.525 -12.183 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 12.576 -25.645 -13.250 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 12.584 -25.837 -11.563 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 11.112 -25.826 -12.409 1.00 60.44 H new ATOM 481 N TYR A 33 6.745 -22.124 -10.041 1.00 42.53 N ATOM 482 CA TYR A 33 5.420 -22.532 -9.587 1.00 13.01 C ATOM 483 C TYR A 33 5.506 -23.298 -8.271 1.00 25.31 C ATOM 484 O TYR A 33 6.484 -24.000 -8.010 1.00 63.32 O ATOM 485 CB TYR A 33 4.738 -23.395 -10.650 1.00 71.53 C ATOM 486 CG TYR A 33 4.861 -22.841 -12.052 1.00 65.34 C ATOM 487 CD1 TYR A 33 5.692 -23.441 -12.988 1.00 51.22 C ATOM 488 CD2 TYR A 33 4.143 -21.715 -12.439 1.00 3.42 C ATOM 489 CE1 TYR A 33 5.807 -22.938 -14.269 1.00 54.04 C ATOM 490 CE2 TYR A 33 4.251 -21.205 -13.718 1.00 30.42 C ATOM 491 CZ TYR A 33 5.085 -21.820 -14.630 1.00 65.33 C ATOM 492 OH TYR A 33 5.196 -21.316 -15.905 1.00 74.12 O ATOM 0 H TYR A 33 7.153 -22.731 -10.752 1.00 42.53 H new ATOM 0 HA TYR A 33 4.827 -21.632 -9.423 1.00 13.01 H new ATOM 0 HB2 TYR A 33 5.169 -24.396 -10.625 1.00 71.53 H new ATOM 0 HB3 TYR A 33 3.682 -23.497 -10.400 1.00 71.53 H new ATOM 0 HD1 TYR A 33 6.259 -24.317 -12.709 1.00 51.22 H new ATOM 0 HD2 TYR A 33 3.490 -21.231 -11.728 1.00 3.42 H new ATOM 0 HE1 TYR A 33 6.459 -23.418 -14.984 1.00 54.04 H new ATOM 0 HE2 TYR A 33 3.686 -20.330 -14.003 1.00 30.42 H new ATOM 0 HH TYR A 33 4.621 -20.528 -15.996 1.00 74.12 H new