USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=10 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+ -156:sc= -0.107 (180deg=-0.591) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 155:sc= -0.36 (180deg=-1.27) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0259 X(o=-0.026,f=-0.43) 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= -0.0478 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 149:sc= -0.11 (180deg=-0.723) 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 6.932 -14.593 -13.951 1.00 42.35 N ATOM 100 CA ALA A 8 8.001 -14.558 -14.943 1.00 21.41 C ATOM 101 C ALA A 8 9.007 -13.456 -14.626 1.00 62.40 C ATOM 102 O ALA A 8 9.650 -12.913 -15.524 1.00 64.32 O ATOM 103 CB ALA A 8 7.421 -14.361 -16.335 1.00 43.33 C ATOM 0 HA ALA A 8 8.525 -15.513 -14.911 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.229 -14.337 -17.066 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.746 -15.185 -16.568 1.00 43.33 H new ATOM 0 HB3 ALA A 8 6.871 -13.420 -16.370 1.00 43.33 H new ATOM 109 N SER A 9 9.139 -13.131 -13.344 1.00 22.43 N ATOM 110 CA SER A 9 10.064 -12.091 -12.910 1.00 5.15 C ATOM 111 C SER A 9 11.294 -12.701 -12.243 1.00 0.41 C ATOM 112 O SER A 9 11.323 -13.895 -11.945 1.00 24.12 O ATOM 113 CB SER A 9 9.368 -11.132 -11.942 1.00 25.31 C ATOM 114 OG SER A 9 8.261 -10.499 -12.559 1.00 53.42 O ATOM 0 H SER A 9 8.617 -13.573 -12.588 1.00 22.43 H new ATOM 0 HA SER A 9 10.387 -11.536 -13.791 1.00 5.15 H new ATOM 0 HB2 SER A 9 9.033 -11.679 -11.061 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.077 -10.379 -11.599 1.00 25.31 H new ATOM 0 HG SER A 9 7.832 -9.893 -11.919 1.00 53.42 H new ATOM 120 N ARG A 10 12.306 -11.873 -12.015 1.00 50.11 N ATOM 121 CA ARG A 10 13.539 -12.329 -11.385 1.00 34.34 C ATOM 122 C ARG A 10 13.480 -12.139 -9.872 1.00 72.10 C ATOM 123 O ARG A 10 12.737 -11.296 -9.370 1.00 31.13 O ATOM 124 CB ARG A 10 14.740 -11.574 -11.958 1.00 33.42 C ATOM 125 CG ARG A 10 14.849 -10.140 -11.468 1.00 13.14 C ATOM 126 CD ARG A 10 15.756 -10.034 -10.252 1.00 44.41 C ATOM 127 NE ARG A 10 15.369 -8.931 -9.375 1.00 11.22 N ATOM 128 CZ ARG A 10 15.667 -7.660 -9.621 1.00 12.24 C ATOM 129 NH1 ARG A 10 16.349 -7.333 -10.711 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 15.281 -6.712 -8.777 1.00 12.20 N ATOM 0 H ARG A 10 12.297 -10.882 -12.257 1.00 50.11 H new ATOM 0 HA ARG A 10 13.653 -13.392 -11.596 1.00 34.34 H new ATOM 0 HB2 ARG A 10 15.653 -12.109 -11.696 1.00 33.42 H new ATOM 0 HB3 ARG A 10 14.672 -11.573 -13.046 1.00 33.42 H new ATOM 0 HG2 ARG A 10 15.236 -9.509 -12.268 1.00 13.14 H new ATOM 0 HG3 ARG A 10 13.857 -9.764 -11.217 1.00 13.14 H new ATOM 0 HD2 ARG A 10 15.724 -10.969 -9.693 1.00 44.41 H new ATOM 0 HD3 ARG A 10 16.786 -9.893 -10.579 1.00 44.41 H new ATOM 0 HE ARG A 10 14.842 -9.149 -8.529 1.00 11.22 H new ATOM 0 HH11 ARG A 10 16.646 -8.059 -11.363 1.00 61.42 H new ATOM 0 HH12 ARG A 10 16.576 -6.356 -10.897 1.00 61.42 H new ATOM 0 HH21 ARG A 10 14.755 -6.959 -7.939 1.00 12.20 H new ATOM 0 HH22 ARG A 10 15.510 -5.736 -8.966 1.00 12.20 H new ATOM 144 N CYS A 11 14.270 -12.927 -9.150 1.00 65.31 N ATOM 145 CA CYS A 11 14.308 -12.847 -7.695 1.00 73.31 C ATOM 146 C CYS A 11 15.466 -13.668 -7.135 1.00 31.33 C ATOM 147 O CYS A 11 16.018 -14.529 -7.819 1.00 31.22 O ATOM 148 CB CYS A 11 12.986 -13.339 -7.102 1.00 34.22 C ATOM 149 SG CYS A 11 12.741 -15.141 -7.225 1.00 75.14 S ATOM 0 H CYS A 11 14.893 -13.629 -9.550 1.00 65.31 H new ATOM 0 HA CYS A 11 14.458 -11.804 -7.417 1.00 73.31 H new ATOM 0 HB2 CYS A 11 12.940 -13.048 -6.053 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.163 -12.836 -7.609 1.00 34.22 H new ATOM 154 N SER A 12 15.828 -13.395 -5.886 1.00 0.14 N ATOM 155 CA SER A 12 16.922 -14.105 -5.235 1.00 52.12 C ATOM 156 C SER A 12 16.450 -14.765 -3.943 1.00 40.24 C ATOM 157 O SER A 12 15.421 -14.404 -3.371 1.00 64.52 O ATOM 158 CB SER A 12 18.076 -13.145 -4.937 1.00 31.51 C ATOM 159 OG SER A 12 17.597 -11.837 -4.675 1.00 44.41 O ATOM 0 H SER A 12 15.380 -12.687 -5.305 1.00 0.14 H new ATOM 0 HA SER A 12 17.271 -14.883 -5.914 1.00 52.12 H new ATOM 0 HB2 SER A 12 18.642 -13.507 -4.079 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.762 -13.122 -5.784 1.00 31.51 H new ATOM 0 HG SER A 12 18.353 -11.243 -4.486 1.00 44.41 H new ATOM 165 N PRO A 13 17.217 -15.758 -3.472 1.00 24.32 N ATOM 166 CA PRO A 13 16.898 -16.491 -2.242 1.00 60.42 C ATOM 167 C PRO A 13 17.072 -15.632 -0.994 1.00 71.01 C ATOM 168 O PRO A 13 16.445 -15.882 0.036 1.00 74.03 O ATOM 169 CB PRO A 13 17.906 -17.642 -2.244 1.00 4.45 C ATOM 170 CG PRO A 13 19.053 -17.141 -3.052 1.00 53.31 C ATOM 171 CD PRO A 13 18.457 -16.242 -4.101 1.00 1.04 C ATOM 0 HA PRO A 13 15.858 -16.817 -2.220 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.217 -17.897 -1.231 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.477 -18.543 -2.682 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.762 -16.597 -2.428 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.599 -17.966 -3.509 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.127 -15.420 -4.353 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.254 -16.783 -5.025 1.00 1.04 H new ATOM 179 N LYS A 14 17.925 -14.618 -1.093 1.00 72.01 N ATOM 180 CA LYS A 14 18.180 -13.720 0.028 1.00 72.32 C ATOM 181 C LYS A 14 17.048 -12.710 0.183 1.00 63.30 C ATOM 182 O LYS A 14 16.663 -12.363 1.299 1.00 12.54 O ATOM 183 CB LYS A 14 19.509 -12.988 -0.172 1.00 14.54 C ATOM 184 CG LYS A 14 20.674 -13.914 -0.474 1.00 61.00 C ATOM 185 CD LYS A 14 22.003 -13.278 -0.098 1.00 45.10 C ATOM 186 CE LYS A 14 22.479 -12.308 -1.169 1.00 32.43 C ATOM 187 NZ LYS A 14 22.752 -12.997 -2.460 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.452 -14.397 -1.938 1.00 72.01 H new ATOM 0 HA LYS A 14 18.236 -14.319 0.937 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.402 -12.274 -0.989 1.00 14.54 H new ATOM 0 HB3 LYS A 14 19.736 -12.413 0.726 1.00 14.54 H new ATOM 0 HG2 LYS A 14 20.549 -14.848 0.073 1.00 61.00 H new ATOM 0 HG3 LYS A 14 20.676 -14.164 -1.535 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.900 -12.752 0.851 1.00 45.10 H new ATOM 0 HD3 LYS A 14 22.752 -14.056 0.048 1.00 45.10 H new ATOM 0 HE2 LYS A 14 21.724 -11.537 -1.322 1.00 32.43 H new ATOM 0 HE3 LYS A 14 23.384 -11.805 -0.827 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 23.429 -12.437 -3.016 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 23.152 -13.939 -2.273 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 21.865 -13.098 -2.994 1.00 64.13 H new ATOM 201 N ASN A 15 16.520 -12.242 -0.943 1.00 73.33 N ATOM 202 CA ASN A 15 15.432 -11.272 -0.931 1.00 14.32 C ATOM 203 C ASN A 15 14.341 -11.665 -1.922 1.00 31.45 C ATOM 204 O ASN A 15 14.258 -11.116 -3.020 1.00 73.52 O ATOM 205 CB ASN A 15 15.961 -9.876 -1.266 1.00 20.35 C ATOM 206 CG ASN A 15 16.687 -9.237 -0.097 1.00 54.24 C ATOM 207 OD1 ASN A 15 17.905 -9.356 0.031 1.00 4.04 O ATOM 208 ND2 ASN A 15 15.939 -8.552 0.760 1.00 75.12 N ATOM 0 H ASN A 15 16.828 -12.519 -1.875 1.00 73.33 H new ATOM 0 HA ASN A 15 15.002 -11.260 0.070 1.00 14.32 H new ATOM 0 HB2 ASN A 15 16.637 -9.942 -2.118 1.00 20.35 H new ATOM 0 HB3 ASN A 15 15.130 -9.238 -1.567 1.00 20.35 H new ATOM 0 HD21 ASN A 15 16.371 -8.098 1.564 1.00 75.12 H new ATOM 0 HD22 ASN A 15 14.932 -8.480 0.614 1.00 75.12 H new ATOM 215 N ASP A 16 13.505 -12.618 -1.526 1.00 24.31 N ATOM 216 CA ASP A 16 12.418 -13.086 -2.378 1.00 0.44 C ATOM 217 C ASP A 16 11.145 -12.285 -2.122 1.00 51.11 C ATOM 218 O ASP A 16 10.496 -12.443 -1.088 1.00 12.13 O ATOM 219 CB ASP A 16 12.157 -14.574 -2.139 1.00 11.43 C ATOM 220 CG ASP A 16 10.801 -15.014 -2.657 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.166 -15.869 -2.005 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.376 -14.502 -3.713 1.00 42.24 O1- ATOM 0 H ASP A 16 13.559 -13.082 -0.619 1.00 24.31 H new ATOM 0 HA ASP A 16 12.715 -12.941 -3.417 1.00 0.44 H new ATOM 0 HB2 ASP A 16 12.937 -15.160 -2.626 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.221 -14.784 -1.071 1.00 11.43 H new ATOM 227 N LYS A 17 10.792 -11.424 -3.071 1.00 23.35 N ATOM 228 CA LYS A 17 9.598 -10.598 -2.949 1.00 42.15 C ATOM 229 C LYS A 17 8.624 -10.878 -4.090 1.00 51.55 C ATOM 230 O LYS A 17 8.216 -9.966 -4.810 1.00 62.31 O ATOM 231 CB LYS A 17 9.976 -9.115 -2.941 1.00 23.24 C ATOM 232 CG LYS A 17 10.978 -8.736 -4.018 1.00 75.45 C ATOM 233 CD LYS A 17 12.406 -8.818 -3.505 1.00 63.25 C ATOM 234 CE LYS A 17 12.841 -7.514 -2.857 1.00 34.24 C ATOM 235 NZ LYS A 17 12.397 -7.423 -1.438 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.317 -11.281 -3.934 1.00 23.35 H new ATOM 0 HA LYS A 17 9.110 -10.847 -2.007 1.00 42.15 H new ATOM 0 HB2 LYS A 17 9.073 -8.518 -3.070 1.00 23.24 H new ATOM 0 HB3 LYS A 17 10.390 -8.860 -1.966 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.860 -9.399 -4.875 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.773 -7.724 -4.367 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.488 -9.630 -2.782 1.00 63.25 H new ATOM 0 HD3 LYS A 17 13.077 -9.057 -4.330 1.00 63.25 H new ATOM 0 HE2 LYS A 17 13.927 -7.430 -2.904 1.00 34.24 H new ATOM 0 HE3 LYS A 17 12.432 -6.675 -3.420 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.028 -6.780 -0.917 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 11.424 -7.058 -1.401 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 12.429 -8.367 -1.003 1.00 14.50 H new ATOM 249 N CYS A 18 8.254 -12.144 -4.248 1.00 5.25 N ATOM 250 CA CYS A 18 7.328 -12.546 -5.300 1.00 75.04 C ATOM 251 C CYS A 18 5.948 -12.849 -4.723 1.00 70.24 C ATOM 252 O CYS A 18 5.814 -13.172 -3.542 1.00 33.01 O ATOM 253 CB CYS A 18 7.864 -13.772 -6.040 1.00 20.31 C ATOM 254 SG CYS A 18 9.525 -13.545 -6.751 1.00 55.44 S ATOM 0 H CYS A 18 8.582 -12.910 -3.660 1.00 5.25 H new ATOM 0 HA CYS A 18 7.235 -11.718 -6.003 1.00 75.04 H new ATOM 0 HB2 CYS A 18 7.888 -14.617 -5.352 1.00 20.31 H new ATOM 0 HB3 CYS A 18 7.171 -14.032 -6.840 1.00 20.31 H new ATOM 259 N CYS A 19 4.924 -12.741 -5.564 1.00 73.24 N ATOM 260 CA CYS A 19 3.555 -13.002 -5.140 1.00 63.43 C ATOM 261 C CYS A 19 3.450 -14.359 -4.448 1.00 52.23 C ATOM 262 O CYS A 19 4.309 -15.228 -4.596 1.00 22.54 O ATOM 263 CB CYS A 19 2.609 -12.956 -6.342 1.00 61.42 C ATOM 264 SG CYS A 19 1.882 -11.315 -6.651 1.00 33.31 S ATOM 0 H CYS A 19 5.018 -12.474 -6.544 1.00 73.24 H new ATOM 0 HA CYS A 19 3.267 -12.227 -4.429 1.00 63.43 H new ATOM 0 HB2 CYS A 19 3.153 -13.274 -7.231 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.805 -13.675 -6.186 1.00 61.42 H new ATOM 0 HG CYS A 19 1.099 -11.375 -7.687 1.00 33.31 H new ATOM 269 N PRO A 20 2.370 -14.546 -3.675 1.00 55.32 N ATOM 270 CA PRO A 20 2.125 -15.794 -2.945 1.00 64.03 C ATOM 271 C PRO A 20 1.779 -16.951 -3.876 1.00 53.22 C ATOM 272 O PRO A 20 1.686 -16.776 -5.090 1.00 4.23 O ATOM 273 CB PRO A 20 0.931 -15.453 -2.050 1.00 1.15 C ATOM 274 CG PRO A 20 0.231 -14.345 -2.758 1.00 72.13 C ATOM 275 CD PRO A 20 1.305 -13.553 -3.452 1.00 53.44 C ATOM 0 HA PRO A 20 3.006 -16.125 -2.395 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.276 -16.314 -1.918 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.256 -15.145 -1.056 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.491 -14.735 -3.475 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.322 -13.721 -2.056 1.00 72.13 H new ATOM 0 HD2 PRO A 20 0.948 -13.128 -4.390 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.652 -12.722 -2.838 1.00 53.44 H new ATOM 283 N ASN A 21 1.591 -18.133 -3.298 1.00 0.34 N ATOM 284 CA ASN A 21 1.256 -19.319 -4.077 1.00 31.11 C ATOM 285 C ASN A 21 2.339 -19.616 -5.110 1.00 11.01 C ATOM 286 O ASN A 21 2.076 -20.239 -6.138 1.00 61.11 O ATOM 287 CB ASN A 21 -0.093 -19.133 -4.775 1.00 21.30 C ATOM 288 CG ASN A 21 -1.263 -19.476 -3.872 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.271 -20.517 -3.216 1.00 30.42 O ATOM 290 ND2 ASN A 21 -2.259 -18.598 -3.837 1.00 70.15 N ATOM 0 H ASN A 21 1.665 -18.295 -2.294 1.00 0.34 H new ATOM 0 HA ASN A 21 1.190 -20.165 -3.393 1.00 31.11 H new ATOM 0 HB2 ASN A 21 -0.186 -18.100 -5.110 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.128 -19.761 -5.665 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -3.074 -18.774 -3.249 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -2.209 -17.748 -4.398 1.00 70.15 H new ATOM 297 N TYR A 22 3.556 -19.166 -4.828 1.00 51.04 N ATOM 298 CA TYR A 22 4.679 -19.381 -5.732 1.00 1.12 C ATOM 299 C TYR A 22 5.886 -19.934 -4.981 1.00 52.41 C ATOM 300 O TYR A 22 5.817 -20.203 -3.782 1.00 62.51 O ATOM 301 CB TYR A 22 5.055 -18.074 -6.433 1.00 61.10 C ATOM 302 CG TYR A 22 4.098 -17.680 -7.535 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.712 -18.596 -8.506 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.581 -16.393 -7.607 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.839 -18.241 -9.516 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.706 -16.030 -8.612 1.00 21.41 C ATOM 307 CZ TYR A 22 2.338 -16.957 -9.564 1.00 34.11 C ATOM 308 OH TYR A 22 1.468 -16.598 -10.568 1.00 55.13 O ATOM 0 H TYR A 22 3.790 -18.650 -3.980 1.00 51.04 H new ATOM 0 HA TYR A 22 4.374 -20.112 -6.481 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.094 -17.274 -5.694 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.057 -18.171 -6.851 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.101 -19.603 -8.470 1.00 3.31 H new ATOM 0 HD2 TYR A 22 3.868 -15.663 -6.864 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.550 -18.965 -10.264 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.312 -15.025 -8.652 1.00 21.41 H new ATOM 0 HH TYR A 22 1.209 -15.660 -10.456 1.00 55.13 H new ATOM 318 N LYS A 23 6.993 -20.103 -5.696 1.00 54.25 N ATOM 319 CA LYS A 23 8.218 -20.622 -5.100 1.00 45.31 C ATOM 320 C LYS A 23 9.447 -20.111 -5.847 1.00 22.33 C ATOM 321 O LYS A 23 9.720 -20.531 -6.972 1.00 40.30 O ATOM 322 CB LYS A 23 8.205 -22.152 -5.105 1.00 73.10 C ATOM 323 CG LYS A 23 9.249 -22.773 -4.194 1.00 15.21 C ATOM 324 CD LYS A 23 8.902 -22.571 -2.729 1.00 24.44 C ATOM 325 CE LYS A 23 9.929 -23.226 -1.818 1.00 3.21 C ATOM 326 NZ LYS A 23 9.593 -24.648 -1.537 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.067 -19.888 -6.690 1.00 54.25 H new ATOM 0 HA LYS A 23 8.268 -20.269 -4.070 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.217 -22.499 -4.801 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.368 -22.505 -6.123 1.00 73.10 H new ATOM 0 HG2 LYS A 23 9.330 -23.839 -4.406 1.00 15.21 H new ATOM 0 HG3 LYS A 23 10.224 -22.332 -4.402 1.00 15.21 H new ATOM 0 HD2 LYS A 23 8.848 -21.505 -2.510 1.00 24.44 H new ATOM 0 HD3 LYS A 23 7.916 -22.988 -2.527 1.00 24.44 H new ATOM 0 HE2 LYS A 23 10.914 -23.170 -2.282 1.00 3.21 H new ATOM 0 HE3 LYS A 23 9.987 -22.674 -0.880 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 10.317 -25.059 -0.913 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 8.664 -24.700 -1.071 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 9.563 -25.181 -2.430 1.00 45.31 H new ATOM 340 N CYS A 24 10.183 -19.204 -5.215 1.00 62.15 N ATOM 341 CA CYS A 24 11.382 -18.636 -5.819 1.00 54.24 C ATOM 342 C CYS A 24 12.383 -19.732 -6.174 1.00 11.13 C ATOM 343 O CYS A 24 12.723 -20.570 -5.339 1.00 75.22 O ATOM 344 CB CYS A 24 12.030 -17.628 -4.867 1.00 41.15 C ATOM 345 SG CYS A 24 13.153 -16.449 -5.685 1.00 25.54 S ATOM 0 H CYS A 24 9.970 -18.846 -4.284 1.00 62.15 H new ATOM 0 HA CYS A 24 11.089 -18.124 -6.736 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.245 -17.071 -4.356 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.585 -18.171 -4.102 1.00 41.15 H new ATOM 350 N SER A 25 12.852 -19.718 -7.417 1.00 32.52 N ATOM 351 CA SER A 25 13.811 -20.712 -7.885 1.00 1.12 C ATOM 352 C SER A 25 15.219 -20.127 -7.934 1.00 34.44 C ATOM 353 O SER A 25 15.513 -19.255 -8.751 1.00 4.33 O ATOM 354 CB SER A 25 13.412 -21.225 -9.269 1.00 12.42 C ATOM 355 OG SER A 25 14.375 -22.136 -9.773 1.00 23.12 O ATOM 0 H SER A 25 12.583 -19.029 -8.119 1.00 32.52 H new ATOM 0 HA SER A 25 13.806 -21.545 -7.182 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.439 -21.714 -9.213 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.307 -20.385 -9.955 1.00 12.42 H new ATOM 0 HG SER A 25 14.096 -22.451 -10.658 1.00 23.12 H new ATOM 361 N SER A 26 16.086 -20.614 -7.051 1.00 52.34 N ATOM 362 CA SER A 26 17.464 -20.138 -6.991 1.00 21.21 C ATOM 363 C SER A 26 18.251 -20.598 -8.213 1.00 34.35 C ATOM 364 O SER A 26 19.326 -20.073 -8.507 1.00 13.44 O ATOM 365 CB SER A 26 18.142 -20.637 -5.714 1.00 74.32 C ATOM 366 OG SER A 26 17.245 -20.617 -4.618 1.00 45.15 O ATOM 0 H SER A 26 15.859 -21.337 -6.368 1.00 52.34 H new ATOM 0 HA SER A 26 17.447 -19.048 -6.982 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.511 -21.651 -5.867 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.008 -20.013 -5.491 1.00 74.32 H new ATOM 0 HG SER A 26 17.703 -20.942 -3.815 1.00 45.15 H new ATOM 372 N LYS A 27 17.710 -21.581 -8.923 1.00 3.33 N ATOM 373 CA LYS A 27 18.360 -22.113 -10.115 1.00 11.51 C ATOM 374 C LYS A 27 18.443 -21.053 -11.208 1.00 70.43 C ATOM 375 O LYS A 27 19.532 -20.703 -11.665 1.00 4.43 O ATOM 376 CB LYS A 27 17.600 -23.336 -10.632 1.00 73.31 C ATOM 377 CG LYS A 27 18.071 -24.647 -10.026 1.00 63.31 C ATOM 378 CD LYS A 27 17.285 -24.995 -8.773 1.00 11.12 C ATOM 379 CE LYS A 27 16.366 -26.184 -9.005 1.00 54.41 C ATOM 380 NZ LYS A 27 17.123 -27.401 -9.409 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.822 -22.026 -8.694 1.00 3.33 H new ATOM 0 HA LYS A 27 19.373 -22.410 -9.844 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.538 -23.209 -10.421 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.706 -23.388 -11.716 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.963 -25.447 -10.758 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.131 -24.577 -9.784 1.00 63.31 H new ATOM 0 HD2 LYS A 27 17.975 -25.220 -7.960 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.695 -24.133 -8.461 1.00 11.12 H new ATOM 0 HE2 LYS A 27 15.804 -26.392 -8.094 1.00 54.41 H new ATOM 0 HE3 LYS A 27 15.639 -25.935 -9.778 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 16.628 -28.248 -9.064 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 17.193 -27.438 -10.446 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 18.078 -27.368 -8.999 1.00 44.32 H new ATOM 394 N ASP A 28 17.288 -20.544 -11.622 1.00 70.12 N ATOM 395 CA ASP A 28 17.231 -19.522 -12.659 1.00 12.34 C ATOM 396 C ASP A 28 16.922 -18.154 -12.059 1.00 30.23 C ATOM 397 O ASP A 28 16.630 -17.198 -12.779 1.00 2.20 O ATOM 398 CB ASP A 28 16.174 -19.884 -13.705 1.00 23.31 C ATOM 399 CG ASP A 28 16.785 -20.397 -14.994 1.00 63.22 C ATOM 400 OD1 ASP A 28 16.863 -19.616 -15.965 1.00 23.13 O ATOM 401 OD2 ASP A 28 17.187 -21.578 -15.029 1.00 74.32 O1- ATOM 0 H ASP A 28 16.378 -20.823 -11.255 1.00 70.12 H new ATOM 0 HA ASP A 28 18.207 -19.475 -13.141 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.507 -20.643 -13.296 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.564 -19.006 -13.920 1.00 23.31 H new ATOM 406 N LEU A 29 16.988 -18.068 -10.734 1.00 12.24 N ATOM 407 CA LEU A 29 16.714 -16.816 -10.035 1.00 14.53 C ATOM 408 C LEU A 29 15.381 -16.225 -10.479 1.00 31.13 C ATOM 409 O LEU A 29 15.254 -15.013 -10.652 1.00 63.14 O ATOM 410 CB LEU A 29 17.840 -15.812 -10.287 1.00 14.51 C ATOM 411 CG LEU A 29 19.193 -16.149 -9.661 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.250 -15.149 -10.105 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.087 -16.177 -8.144 1.00 71.40 C ATOM 0 H LEU A 29 17.228 -18.849 -10.123 1.00 12.24 H new ATOM 0 HA LEU A 29 16.658 -17.029 -8.967 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.976 -15.711 -11.364 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.522 -14.839 -9.914 1.00 14.51 H new ATOM 0 HG LEU A 29 19.493 -17.140 -10.002 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.207 -15.405 -9.650 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.345 -15.178 -11.190 1.00 55.04 H new ATOM 0 HD13 LEU A 29 19.956 -14.147 -9.794 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.060 -16.419 -7.716 1.00 71.40 H new ATOM 0 HD22 LEU A 29 18.764 -15.200 -7.784 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.361 -16.932 -7.844 1.00 71.40 H new ATOM 425 N TRP A 30 14.387 -17.088 -10.660 1.00 32.21 N ATOM 426 CA TRP A 30 13.061 -16.650 -11.082 1.00 53.11 C ATOM 427 C TRP A 30 11.977 -17.315 -10.241 1.00 14.33 C ATOM 428 O TRP A 30 12.159 -18.424 -9.738 1.00 3.31 O ATOM 429 CB TRP A 30 12.844 -16.968 -12.562 1.00 44.30 C ATOM 430 CG TRP A 30 12.545 -18.413 -12.822 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.279 -19.489 -12.411 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.433 -18.939 -13.554 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.690 -20.652 -12.842 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.555 -20.342 -13.546 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.344 -18.362 -14.214 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.631 -21.174 -14.173 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.428 -19.189 -14.836 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.575 -20.583 -14.811 1.00 2.33 C ATOM 0 H TRP A 30 14.474 -18.095 -10.521 1.00 32.21 H new ATOM 0 HA TRP A 30 12.997 -15.572 -10.937 1.00 53.11 H new ATOM 0 HB2 TRP A 30 12.021 -16.361 -12.940 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.735 -16.682 -13.122 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.189 -19.433 -11.832 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.040 -21.594 -12.667 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.221 -17.289 -14.237 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.744 -22.248 -14.156 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.584 -18.754 -15.350 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.841 -21.202 -15.305 1.00 2.33 H new ATOM 449 N CYS A 31 10.847 -16.631 -10.094 1.00 52.24 N ATOM 450 CA CYS A 31 9.731 -17.155 -9.314 1.00 15.54 C ATOM 451 C CYS A 31 9.066 -18.324 -10.035 1.00 65.10 C ATOM 452 O CYS A 31 8.424 -18.147 -11.070 1.00 65.15 O ATOM 453 CB CYS A 31 8.704 -16.053 -9.052 1.00 31.53 C ATOM 454 SG CYS A 31 9.426 -14.486 -8.467 1.00 20.04 S ATOM 0 H CYS A 31 10.680 -15.712 -10.505 1.00 52.24 H new ATOM 0 HA CYS A 31 10.121 -17.513 -8.361 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.148 -15.864 -9.970 1.00 31.53 H new ATOM 0 HB3 CYS A 31 7.987 -16.408 -8.312 1.00 31.53 H new ATOM 459 N LYS A 32 9.226 -19.521 -9.480 1.00 72.54 N ATOM 460 CA LYS A 32 8.641 -20.721 -10.067 1.00 32.34 C ATOM 461 C LYS A 32 7.241 -20.970 -9.514 1.00 33.23 C ATOM 462 O LYS A 32 6.819 -20.326 -8.553 1.00 31.12 O ATOM 463 CB LYS A 32 9.531 -21.935 -9.792 1.00 55.02 C ATOM 464 CG LYS A 32 10.529 -22.220 -10.901 1.00 75.53 C ATOM 465 CD LYS A 32 11.157 -23.595 -10.747 1.00 62.23 C ATOM 466 CE LYS A 32 10.349 -24.661 -11.471 1.00 11.23 C ATOM 467 NZ LYS A 32 11.169 -25.864 -11.781 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.756 -19.686 -8.624 1.00 72.54 H new ATOM 0 HA LYS A 32 8.567 -20.569 -11.144 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.072 -21.775 -8.860 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.900 -22.812 -9.648 1.00 55.02 H new ATOM 0 HG2 LYS A 32 10.029 -22.154 -11.867 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.310 -21.460 -10.893 1.00 75.53 H new ATOM 0 HD2 LYS A 32 12.174 -23.578 -11.140 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.228 -23.847 -9.689 1.00 62.23 H new ATOM 0 HE2 LYS A 32 9.497 -24.951 -10.856 1.00 11.23 H new ATOM 0 HE3 LYS A 32 9.948 -24.247 -12.396 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 10.582 -26.567 -12.274 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 11.968 -25.592 -12.389 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 11.531 -26.275 -10.897 1.00 60.44 H new ATOM 481 N TYR A 33 6.527 -21.908 -10.125 1.00 42.53 N ATOM 482 CA TYR A 33 5.174 -22.241 -9.695 1.00 13.01 C ATOM 483 C TYR A 33 5.201 -23.172 -8.486 1.00 25.31 C ATOM 484 O TYR A 33 6.053 -24.054 -8.385 1.00 63.32 O ATOM 485 CB TYR A 33 4.398 -22.895 -10.839 1.00 71.53 C ATOM 486 CG TYR A 33 5.092 -24.105 -11.427 1.00 65.34 C ATOM 487 CD1 TYR A 33 4.981 -25.352 -10.826 1.00 51.22 C ATOM 488 CD2 TYR A 33 5.854 -23.999 -12.582 1.00 3.42 C ATOM 489 CE1 TYR A 33 5.613 -26.459 -11.359 1.00 54.04 C ATOM 490 CE2 TYR A 33 6.490 -25.101 -13.123 1.00 30.42 C ATOM 491 CZ TYR A 33 6.366 -26.329 -12.507 1.00 65.33 C ATOM 492 OH TYR A 33 6.996 -27.429 -13.042 1.00 74.12 O ATOM 0 H TYR A 33 6.862 -22.452 -10.920 1.00 42.53 H new ATOM 0 HA TYR A 33 4.673 -21.316 -9.408 1.00 13.01 H new ATOM 0 HB2 TYR A 33 3.414 -23.191 -10.477 1.00 71.53 H new ATOM 0 HB3 TYR A 33 4.239 -22.159 -11.627 1.00 71.53 H new ATOM 0 HD1 TYR A 33 4.391 -25.458 -9.928 1.00 51.22 H new ATOM 0 HD2 TYR A 33 5.952 -23.039 -13.067 1.00 3.42 H new ATOM 0 HE1 TYR A 33 5.518 -27.422 -10.879 1.00 54.04 H new ATOM 0 HE2 TYR A 33 7.080 -25.001 -14.022 1.00 30.42 H new ATOM 0 HH TYR A 33 7.483 -27.166 -13.850 1.00 74.12 H new