USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 178 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 13 ASN : amide:sc= -1.13 X(o=-1.1,f=-1.1) USER MOD Single : A 15 GLN : amide:sc= -0.346 K(o=-0.35,f=-3.4!) USER MOD Single : A 17 GLN : amide:sc=-0.00285 K(o=-0.0029,f=-0.8) USER MOD Single : A 21 ASN : amide:sc= -2.25 K(o=-2.2,f=-0.95) USER MOD Single : A 34 SER OG : rot 24:sc= 0.208 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N PRO A 7 -0.389 9.808 -0.169 1.00 32.23 N ATOM 128 CA PRO A 7 -0.471 8.607 0.670 1.00 44.44 C ATOM 129 C PRO A 7 0.848 7.848 0.726 1.00 65.34 C ATOM 130 O PRO A 7 1.789 8.133 -0.015 1.00 64.54 O ATOM 131 CB PRO A 7 -1.545 7.764 -0.024 1.00 31.14 C ATOM 132 CG PRO A 7 -1.517 8.209 -1.444 1.00 53.44 C ATOM 133 CD PRO A 7 -1.162 9.670 -1.414 1.00 62.40 C ATOM 0 HA PRO A 7 -0.703 8.849 1.707 1.00 44.44 H new ATOM 0 HB2 PRO A 7 -1.329 6.699 0.061 1.00 31.14 H new ATOM 0 HB3 PRO A 7 -2.526 7.927 0.423 1.00 31.14 H new ATOM 0 HG2 PRO A 7 -0.784 7.641 -2.016 1.00 53.44 H new ATOM 0 HG3 PRO A 7 -2.484 8.052 -1.921 1.00 53.44 H new ATOM 0 HD2 PRO A 7 -0.575 9.959 -2.286 1.00 62.40 H new ATOM 0 HD3 PRO A 7 -2.052 10.300 -1.406 1.00 62.40 H new ATOM 138 N PRO A 8 0.923 6.856 1.625 1.00 25.42 N ATOM 139 CA PRO A 8 2.125 6.033 1.799 1.00 40.23 C ATOM 140 C PRO A 8 2.370 5.107 0.612 1.00 60.31 C ATOM 141 O PRO A 8 3.479 5.044 0.079 1.00 22.02 O ATOM 142 CB PRO A 8 1.818 5.219 3.057 1.00 35.55 C ATOM 143 CG PRO A 8 0.330 5.160 3.117 1.00 52.41 C ATOM 144 CD PRO A 8 -0.159 6.460 2.541 1.00 33.43 C ATOM 0 HA PRO A 8 3.027 6.640 1.877 1.00 40.23 H new ATOM 0 HB2 PRO A 8 2.252 4.221 2.998 1.00 35.55 H new ATOM 0 HB3 PRO A 8 2.231 5.694 3.947 1.00 35.55 H new ATOM 0 HG2 PRO A 8 -0.050 4.313 2.546 1.00 52.41 H new ATOM 0 HG3 PRO A 8 -0.015 5.034 4.143 1.00 52.41 H new ATOM 0 HD2 PRO A 8 -1.105 6.336 2.015 1.00 33.43 H new ATOM 0 HD3 PRO A 8 -0.322 7.207 3.317 1.00 33.43 H new ATOM 149 N CYS A 9 1.329 4.392 0.200 1.00 53.31 N ATOM 150 CA CYS A 9 1.430 3.469 -0.924 1.00 65.21 C ATOM 151 C CYS A 9 1.950 4.184 -2.168 1.00 25.54 C ATOM 152 O CYS A 9 2.542 3.564 -3.051 1.00 14.11 O ATOM 153 CB CYS A 9 0.070 2.837 -1.217 1.00 11.44 C ATOM 154 SG CYS A 9 0.142 1.057 -1.599 1.00 22.44 S ATOM 0 H CYS A 9 0.404 4.434 0.628 1.00 53.31 H new ATOM 0 HA CYS A 9 2.136 2.684 -0.655 1.00 65.21 H new ATOM 0 HB2 CYS A 9 -0.581 2.986 -0.356 1.00 11.44 H new ATOM 0 HB3 CYS A 9 -0.388 3.359 -2.057 1.00 11.44 H new ATOM 158 N GLU A 10 1.725 5.492 -2.230 1.00 40.13 N ATOM 159 CA GLU A 10 2.170 6.290 -3.367 1.00 50.02 C ATOM 160 C GLU A 10 3.653 6.629 -3.247 1.00 44.11 C ATOM 161 O GLU A 10 4.451 6.287 -4.118 1.00 43.25 O ATOM 162 CB GLU A 10 1.348 7.578 -3.466 1.00 23.31 C ATOM 163 CG GLU A 10 1.786 8.493 -4.598 1.00 63.42 C ATOM 164 CD GLU A 10 1.880 7.773 -5.929 1.00 11.04 C ATOM 165 OE1 GLU A 10 0.989 6.949 -6.221 1.00 3.44 O ATOM 166 OE2 GLU A 10 2.843 8.035 -6.678 1.00 33.42 O ATOM 0 H GLU A 10 1.238 6.022 -1.507 1.00 40.13 H new ATOM 0 HA GLU A 10 2.022 5.701 -4.272 1.00 50.02 H new ATOM 0 HB2 GLU A 10 0.298 7.320 -3.604 1.00 23.31 H new ATOM 0 HB3 GLU A 10 1.421 8.120 -2.523 1.00 23.31 H new ATOM 0 HG2 GLU A 10 1.081 9.319 -4.686 1.00 63.42 H new ATOM 0 HG3 GLU A 10 2.756 8.927 -4.355 1.00 63.42 H new ATOM 171 N ASP A 11 4.013 7.303 -2.160 1.00 23.32 N ATOM 172 CA ASP A 11 5.401 7.687 -1.924 1.00 51.24 C ATOM 173 C ASP A 11 6.330 6.486 -2.070 1.00 13.13 C ATOM 174 O ASP A 11 7.279 6.514 -2.852 1.00 62.01 O ATOM 175 CB ASP A 11 5.553 8.300 -0.529 1.00 55.14 C ATOM 176 CG ASP A 11 5.858 9.783 -0.580 1.00 11.12 C ATOM 177 OD1 ASP A 11 6.604 10.205 -1.489 1.00 4.32 O ATOM 178 OD2 ASP A 11 5.352 10.522 0.290 1.00 45.41 O ATOM 0 H ASP A 11 3.364 7.595 -1.429 1.00 23.32 H new ATOM 0 HA ASP A 11 5.679 8.430 -2.671 1.00 51.24 H new ATOM 0 HB2 ASP A 11 4.635 8.140 0.037 1.00 55.14 H new ATOM 0 HB3 ASP A 11 6.352 7.786 0.006 1.00 55.14 H new ATOM 182 N VAL A 12 6.050 5.432 -1.310 1.00 51.25 N ATOM 183 CA VAL A 12 6.860 4.221 -1.355 1.00 31.13 C ATOM 184 C VAL A 12 6.567 3.409 -2.612 1.00 44.11 C ATOM 185 O VAL A 12 7.328 2.513 -2.976 1.00 2.12 O ATOM 186 CB VAL A 12 6.615 3.336 -0.117 1.00 65.31 C ATOM 187 CG1 VAL A 12 6.808 4.140 1.159 1.00 74.11 C ATOM 188 CG2 VAL A 12 5.224 2.723 -0.167 1.00 63.24 C ATOM 0 H VAL A 12 5.268 5.393 -0.656 1.00 51.25 H new ATOM 0 HA VAL A 12 7.903 4.538 -1.366 1.00 31.13 H new ATOM 0 HB VAL A 12 7.343 2.525 -0.121 1.00 65.31 H new ATOM 0 HG11 VAL A 12 6.631 3.499 2.023 1.00 74.11 H new ATOM 0 HG12 VAL A 12 7.827 4.525 1.196 1.00 74.11 H new ATOM 0 HG13 VAL A 12 6.105 4.972 1.174 1.00 74.11 H new ATOM 0 HG21 VAL A 12 5.068 2.101 0.715 1.00 63.24 H new ATOM 0 HG22 VAL A 12 4.477 3.517 -0.188 1.00 63.24 H new ATOM 0 HG23 VAL A 12 5.128 2.111 -1.064 1.00 63.24 H new ATOM 198 N ASN A 13 5.459 3.730 -3.272 1.00 43.53 N ATOM 199 CA ASN A 13 5.065 3.031 -4.490 1.00 63.52 C ATOM 200 C ASN A 13 5.057 1.522 -4.271 1.00 73.03 C ATOM 201 O ASN A 13 5.900 0.802 -4.804 1.00 22.32 O ATOM 202 CB ASN A 13 6.013 3.387 -5.637 1.00 23.14 C ATOM 203 CG ASN A 13 5.965 4.861 -5.991 1.00 21.12 C ATOM 204 OD1 ASN A 13 5.057 5.314 -6.686 1.00 74.43 O ATOM 205 ND2 ASN A 13 6.948 5.617 -5.512 1.00 35.34 N ATOM 0 H ASN A 13 4.818 4.469 -2.984 1.00 43.53 H new ATOM 0 HA ASN A 13 4.055 3.348 -4.751 1.00 63.52 H new ATOM 0 HB2 ASN A 13 7.032 3.116 -5.360 1.00 23.14 H new ATOM 0 HB3 ASN A 13 5.754 2.797 -6.516 1.00 23.14 H new ATOM 0 HD21 ASN A 13 6.969 6.616 -5.717 1.00 35.34 H new ATOM 0 HD22 ASN A 13 7.681 5.198 -4.939 1.00 35.34 H new ATOM 211 N GLY A 14 4.097 1.048 -3.483 1.00 32.02 N ATOM 212 CA GLY A 14 3.995 -0.373 -3.209 1.00 34.05 C ATOM 213 C GLY A 14 3.025 -1.076 -4.137 1.00 33.11 C ATOM 214 O GLY A 14 2.520 -0.477 -5.087 1.00 25.11 O ATOM 0 H GLY A 14 3.388 1.623 -3.029 1.00 32.02 H new ATOM 0 HA2 GLY A 14 4.980 -0.830 -3.305 1.00 34.05 H new ATOM 0 HA3 GLY A 14 3.675 -0.519 -2.177 1.00 34.05 H new ATOM 218 N GLN A 15 2.765 -2.351 -3.864 1.00 70.43 N ATOM 219 CA GLN A 15 1.850 -3.137 -4.685 1.00 63.34 C ATOM 220 C GLN A 15 0.612 -3.535 -3.891 1.00 34.14 C ATOM 221 O GLN A 15 0.715 -4.050 -2.778 1.00 21.34 O ATOM 222 CB GLN A 15 2.554 -4.386 -5.218 1.00 24.00 C ATOM 223 CG GLN A 15 3.914 -4.103 -5.835 1.00 65.24 C ATOM 224 CD GLN A 15 3.815 -3.339 -7.141 1.00 1.21 C ATOM 225 OE1 GLN A 15 2.735 -2.902 -7.537 1.00 1.41 O ATOM 226 NE2 GLN A 15 4.946 -3.174 -7.818 1.00 53.32 N ATOM 0 H GLN A 15 3.174 -2.861 -3.082 1.00 70.43 H new ATOM 0 HA GLN A 15 1.535 -2.520 -5.527 1.00 63.34 H new ATOM 0 HB2 GLN A 15 2.676 -5.100 -4.403 1.00 24.00 H new ATOM 0 HB3 GLN A 15 1.917 -4.861 -5.965 1.00 24.00 H new ATOM 0 HG2 GLN A 15 4.517 -3.532 -5.129 1.00 65.24 H new ATOM 0 HG3 GLN A 15 4.433 -5.046 -6.008 1.00 65.24 H new ATOM 0 HE21 GLN A 15 5.819 -3.553 -7.452 1.00 53.32 H new ATOM 0 HE22 GLN A 15 4.941 -2.668 -8.704 1.00 53.32 H new ATOM 233 N CYS A 16 -0.560 -3.295 -4.469 1.00 73.43 N ATOM 234 CA CYS A 16 -1.819 -3.628 -3.816 1.00 21.32 C ATOM 235 C CYS A 16 -2.104 -5.124 -3.913 1.00 63.12 C ATOM 236 O CYS A 16 -2.722 -5.586 -4.871 1.00 12.41 O ATOM 237 CB CYS A 16 -2.968 -2.837 -4.444 1.00 10.44 C ATOM 238 SG CYS A 16 -2.923 -1.051 -4.089 1.00 60.20 S ATOM 0 H CYS A 16 -0.663 -2.870 -5.391 1.00 73.43 H new ATOM 0 HA CYS A 16 -1.735 -3.360 -2.763 1.00 21.32 H new ATOM 0 HB2 CYS A 16 -2.947 -2.982 -5.524 1.00 10.44 H new ATOM 0 HB3 CYS A 16 -3.914 -3.244 -4.086 1.00 10.44 H new ATOM 242 N GLN A 17 -1.647 -5.873 -2.915 1.00 14.21 N ATOM 243 CA GLN A 17 -1.852 -7.317 -2.889 1.00 5.21 C ATOM 244 C GLN A 17 -2.764 -7.716 -1.734 1.00 1.03 C ATOM 245 O GLN A 17 -2.890 -7.006 -0.735 1.00 31.45 O ATOM 246 CB GLN A 17 -0.510 -8.041 -2.769 1.00 53.22 C ATOM 247 CG GLN A 17 0.633 -7.322 -3.465 1.00 23.52 C ATOM 248 CD GLN A 17 1.763 -8.258 -3.850 1.00 54.44 C ATOM 249 OE1 GLN A 17 1.983 -9.283 -3.204 1.00 3.24 O ATOM 250 NE2 GLN A 17 2.485 -7.910 -4.908 1.00 53.12 N ATOM 0 H GLN A 17 -1.133 -5.505 -2.115 1.00 14.21 H new ATOM 0 HA GLN A 17 -2.332 -7.608 -3.824 1.00 5.21 H new ATOM 0 HB2 GLN A 17 -0.264 -8.161 -1.714 1.00 53.22 H new ATOM 0 HB3 GLN A 17 -0.608 -9.042 -3.189 1.00 53.22 H new ATOM 0 HG2 GLN A 17 0.255 -6.828 -4.360 1.00 23.52 H new ATOM 0 HG3 GLN A 17 1.020 -6.542 -2.809 1.00 23.52 H new ATOM 0 HE21 GLN A 17 2.267 -7.051 -5.414 1.00 53.12 H new ATOM 0 HE22 GLN A 17 3.257 -8.501 -5.215 1.00 53.12 H new ATOM 257 N PRO A 18 -3.418 -8.879 -1.871 1.00 20.04 N ATOM 258 CA PRO A 18 -4.330 -9.399 -0.847 1.00 13.41 C ATOM 259 C PRO A 18 -3.594 -9.848 0.412 1.00 54.00 C ATOM 260 O PRO A 18 -2.385 -9.655 0.537 1.00 61.03 O ATOM 261 CB PRO A 18 -4.989 -10.596 -1.535 1.00 54.15 C ATOM 262 CG PRO A 18 -4.006 -11.029 -2.568 1.00 11.02 C ATOM 263 CD PRO A 18 -3.316 -9.777 -3.032 1.00 73.11 C ATOM 0 HA PRO A 18 -5.037 -8.641 -0.508 1.00 13.41 H new ATOM 0 HB2 PRO A 18 -5.195 -11.397 -0.825 1.00 54.15 H new ATOM 0 HB3 PRO A 18 -5.941 -10.318 -1.987 1.00 54.15 H new ATOM 0 HG2 PRO A 18 -3.290 -11.738 -2.153 1.00 11.02 H new ATOM 0 HG3 PRO A 18 -4.506 -11.529 -3.397 1.00 11.02 H new ATOM 0 HD2 PRO A 18 -2.277 -9.968 -3.302 1.00 73.11 H new ATOM 0 HD3 PRO A 18 -3.801 -9.353 -3.911 1.00 73.11 H new ATOM 268 N ARG A 19 -4.333 -10.446 1.341 1.00 4.01 N ATOM 269 CA ARG A 19 -3.750 -10.921 2.590 1.00 3.13 C ATOM 270 C ARG A 19 -3.364 -12.394 2.485 1.00 65.05 C ATOM 271 O ARG A 19 -3.755 -13.209 3.318 1.00 11.20 O ATOM 272 CB ARG A 19 -4.734 -10.721 3.744 1.00 0.15 C ATOM 273 CG ARG A 19 -6.101 -11.336 3.493 1.00 72.41 C ATOM 274 CD ARG A 19 -7.183 -10.272 3.409 1.00 12.11 C ATOM 275 NE ARG A 19 -8.347 -10.733 2.655 1.00 25.45 N ATOM 276 CZ ARG A 19 -9.533 -10.135 2.697 1.00 15.45 C ATOM 277 NH1 ARG A 19 -9.713 -9.062 3.453 1.00 25.32 N ATOM 278 NH2 ARG A 19 -10.544 -10.614 1.983 1.00 31.44 N ATOM 0 H ARG A 19 -5.335 -10.613 1.252 1.00 4.01 H new ATOM 0 HA ARG A 19 -2.848 -10.341 2.785 1.00 3.13 H new ATOM 0 HB2 ARG A 19 -4.311 -11.155 4.650 1.00 0.15 H new ATOM 0 HB3 ARG A 19 -4.854 -9.653 3.927 1.00 0.15 H new ATOM 0 HG2 ARG A 19 -6.079 -11.908 2.566 1.00 72.41 H new ATOM 0 HG3 ARG A 19 -6.339 -12.036 4.294 1.00 72.41 H new ATOM 0 HD2 ARG A 19 -7.492 -9.989 4.415 1.00 12.11 H new ATOM 0 HD3 ARG A 19 -6.776 -9.378 2.937 1.00 12.11 H new ATOM 0 HE ARG A 19 -8.243 -11.558 2.065 1.00 25.45 H new ATOM 0 HH11 ARG A 19 -8.940 -8.692 4.006 1.00 25.32 H new ATOM 0 HH12 ARG A 19 -10.625 -8.606 3.482 1.00 25.32 H new ATOM 0 HH21 ARG A 19 -10.411 -11.442 1.402 1.00 31.44 H new ATOM 0 HH22 ARG A 19 -11.454 -10.155 2.016 1.00 31.44 H new ATOM 289 N GLY A 20 -2.592 -12.725 1.454 1.00 15.44 N ATOM 290 CA GLY A 20 -2.167 -14.099 1.258 1.00 42.22 C ATOM 291 C GLY A 20 -0.907 -14.201 0.424 1.00 62.33 C ATOM 292 O GLY A 20 -0.753 -15.129 -0.370 1.00 3.41 O ATOM 0 H GLY A 20 -2.254 -12.067 0.752 1.00 15.44 H new ATOM 0 HA2 GLY A 20 -1.996 -14.565 2.228 1.00 42.22 H new ATOM 0 HA3 GLY A 20 -2.967 -14.658 0.772 1.00 42.22 H new ATOM 296 N ASN A 21 0.000 -13.245 0.602 1.00 63.14 N ATOM 297 CA ASN A 21 1.253 -13.231 -0.143 1.00 24.40 C ATOM 298 C ASN A 21 2.446 -13.140 0.802 1.00 21.33 C ATOM 299 O ASN A 21 2.376 -12.544 1.878 1.00 53.51 O ATOM 300 CB ASN A 21 1.275 -12.056 -1.123 1.00 10.41 C ATOM 301 CG ASN A 21 0.280 -10.974 -0.751 1.00 11.22 C ATOM 302 OD1 ASN A 21 0.450 -10.278 0.251 1.00 44.42 O ATOM 303 ND2 ASN A 21 -0.765 -10.828 -1.556 1.00 70.13 N ATOM 0 H ASN A 21 -0.110 -12.470 1.256 1.00 63.14 H new ATOM 0 HA ASN A 21 1.324 -14.164 -0.702 1.00 24.40 H new ATOM 0 HB2 ASN A 21 2.278 -11.629 -1.152 1.00 10.41 H new ATOM 0 HB3 ASN A 21 1.054 -12.419 -2.127 1.00 10.41 H new ATOM 0 HD21 ASN A 21 -1.468 -10.117 -1.355 1.00 70.13 H new ATOM 0 HD22 ASN A 21 -0.865 -11.427 -2.375 1.00 70.13 H new ATOM 309 N PRO A 22 3.572 -13.745 0.396 1.00 53.34 N ATOM 310 CA PRO A 22 4.803 -13.747 1.191 1.00 65.31 C ATOM 311 C PRO A 22 5.452 -12.368 1.256 1.00 64.30 C ATOM 312 O PRO A 22 6.396 -12.151 2.017 1.00 44.03 O ATOM 313 CB PRO A 22 5.708 -14.729 0.442 1.00 52.21 C ATOM 314 CG PRO A 22 5.212 -14.706 -0.962 1.00 44.23 C ATOM 315 CD PRO A 22 3.729 -14.475 -0.874 1.00 52.03 C ATOM 0 HA PRO A 22 4.618 -14.024 2.229 1.00 65.31 H new ATOM 0 HB2 PRO A 22 6.753 -14.425 0.498 1.00 52.21 H new ATOM 0 HB3 PRO A 22 5.644 -15.730 0.868 1.00 52.21 H new ATOM 0 HG2 PRO A 22 5.697 -13.915 -1.534 1.00 44.23 H new ATOM 0 HG3 PRO A 22 5.431 -15.646 -1.469 1.00 44.23 H new ATOM 0 HD2 PRO A 22 3.362 -13.893 -1.720 1.00 52.03 H new ATOM 0 HD3 PRO A 22 3.176 -15.414 -0.869 1.00 52.03 H new ATOM 320 N CYS A 23 4.940 -11.440 0.455 1.00 71.42 N ATOM 321 CA CYS A 23 5.471 -10.082 0.422 1.00 45.33 C ATOM 322 C CYS A 23 5.342 -9.415 1.787 1.00 24.44 C ATOM 323 O CYS A 23 5.047 -10.072 2.787 1.00 52.33 O ATOM 324 CB CYS A 23 4.736 -9.252 -0.634 1.00 3.10 C ATOM 325 SG CYS A 23 3.079 -8.698 -0.124 1.00 11.34 S ATOM 0 H CYS A 23 4.158 -11.603 -0.180 1.00 71.42 H new ATOM 0 HA CYS A 23 6.528 -10.137 0.162 1.00 45.33 H new ATOM 0 HB2 CYS A 23 5.340 -8.378 -0.879 1.00 3.10 H new ATOM 0 HB3 CYS A 23 4.645 -9.842 -1.546 1.00 3.10 H new ATOM 329 N LEU A 24 5.568 -8.106 1.824 1.00 34.11 N ATOM 330 CA LEU A 24 5.478 -7.349 3.068 1.00 53.15 C ATOM 331 C LEU A 24 4.209 -6.503 3.100 1.00 55.51 C ATOM 332 O LEU A 24 3.625 -6.202 2.057 1.00 23.04 O ATOM 333 CB LEU A 24 6.707 -6.451 3.231 1.00 12.52 C ATOM 334 CG LEU A 24 6.842 -5.740 4.577 1.00 23.33 C ATOM 335 CD1 LEU A 24 8.279 -5.806 5.073 1.00 13.13 C ATOM 336 CD2 LEU A 24 6.381 -4.294 4.465 1.00 3.10 C ATOM 0 H LEU A 24 5.815 -7.547 1.007 1.00 34.11 H new ATOM 0 HA LEU A 24 5.441 -8.058 3.895 1.00 53.15 H new ATOM 0 HB2 LEU A 24 7.599 -7.057 3.071 1.00 12.52 H new ATOM 0 HB3 LEU A 24 6.689 -5.697 2.444 1.00 12.52 H new ATOM 0 HG LEU A 24 6.205 -6.249 5.301 1.00 23.33 H new ATOM 0 HD11 LEU A 24 8.357 -5.295 6.033 1.00 13.13 H new ATOM 0 HD12 LEU A 24 8.575 -6.848 5.192 1.00 13.13 H new ATOM 0 HD13 LEU A 24 8.936 -5.322 4.350 1.00 13.13 H new ATOM 0 HD21 LEU A 24 6.484 -3.803 5.433 1.00 3.10 H new ATOM 0 HD22 LEU A 24 6.992 -3.774 3.727 1.00 3.10 H new ATOM 0 HD23 LEU A 24 5.336 -4.268 4.155 1.00 3.10 H new ATOM 347 N ARG A 25 3.787 -6.123 4.301 1.00 3.41 N ATOM 348 CA ARG A 25 2.587 -5.311 4.469 1.00 70.21 C ATOM 349 C ARG A 25 2.949 -3.880 4.854 1.00 52.30 C ATOM 350 O ARG A 25 3.831 -3.653 5.684 1.00 53.24 O ATOM 351 CB ARG A 25 1.677 -5.924 5.534 1.00 2.52 C ATOM 352 CG ARG A 25 0.483 -6.671 4.959 1.00 24.12 C ATOM 353 CD ARG A 25 0.873 -8.063 4.488 1.00 55.42 C ATOM 354 NE ARG A 25 0.466 -9.096 5.439 1.00 61.33 N ATOM 355 CZ ARG A 25 0.369 -10.383 5.128 1.00 24.31 C ATOM 356 NH1 ARG A 25 0.649 -10.795 3.899 1.00 32.25 N ATOM 357 NH2 ARG A 25 -0.006 -11.263 6.047 1.00 23.25 N ATOM 0 H ARG A 25 4.258 -6.364 5.173 1.00 3.41 H new ATOM 0 HA ARG A 25 2.056 -5.289 3.517 1.00 70.21 H new ATOM 0 HB2 ARG A 25 2.261 -6.609 6.149 1.00 2.52 H new ATOM 0 HB3 ARG A 25 1.317 -5.133 6.192 1.00 2.52 H new ATOM 0 HG2 ARG A 25 -0.299 -6.747 5.715 1.00 24.12 H new ATOM 0 HG3 ARG A 25 0.066 -6.107 4.125 1.00 24.12 H new ATOM 0 HD2 ARG A 25 0.413 -8.260 3.520 1.00 55.42 H new ATOM 0 HD3 ARG A 25 1.952 -8.108 4.344 1.00 55.42 H new ATOM 0 HE ARG A 25 0.244 -8.813 6.393 1.00 61.33 H new ATOM 0 HH11 ARG A 25 0.940 -10.122 3.189 1.00 32.25 H new ATOM 0 HH12 ARG A 25 0.574 -11.785 3.663 1.00 32.25 H new ATOM 0 HH21 ARG A 25 -0.220 -10.951 6.994 1.00 23.25 H new ATOM 0 HH22 ARG A 25 -0.080 -12.251 5.806 1.00 23.25 H new ATOM 368 N LEU A 26 2.261 -2.918 4.249 1.00 75.41 N ATOM 369 CA LEU A 26 2.510 -1.508 4.528 1.00 1.05 C ATOM 370 C LEU A 26 1.341 -0.890 5.290 1.00 53.44 C ATOM 371 O LEU A 26 1.441 -0.617 6.485 1.00 35.22 O ATOM 372 CB LEU A 26 2.746 -0.743 3.226 1.00 73.44 C ATOM 373 CG LEU A 26 4.208 -0.544 2.819 1.00 53.42 C ATOM 374 CD1 LEU A 26 4.379 -0.754 1.323 1.00 65.55 C ATOM 375 CD2 LEU A 26 4.688 0.841 3.224 1.00 24.45 C ATOM 0 H LEU A 26 1.526 -3.089 3.562 1.00 75.41 H new ATOM 0 HA LEU A 26 3.403 -1.438 5.149 1.00 1.05 H new ATOM 0 HB2 LEU A 26 2.234 -1.270 2.421 1.00 73.44 H new ATOM 0 HB3 LEU A 26 2.278 0.237 3.314 1.00 73.44 H new ATOM 0 HG LEU A 26 4.815 -1.284 3.340 1.00 53.42 H new ATOM 0 HD11 LEU A 26 5.425 -0.608 1.052 1.00 65.55 H new ATOM 0 HD12 LEU A 26 4.074 -1.767 1.061 1.00 65.55 H new ATOM 0 HD13 LEU A 26 3.761 -0.037 0.782 1.00 65.55 H new ATOM 0 HD21 LEU A 26 5.729 0.966 2.927 1.00 24.45 H new ATOM 0 HD22 LEU A 26 4.077 1.597 2.731 1.00 24.45 H new ATOM 0 HD23 LEU A 26 4.602 0.954 4.305 1.00 24.45 H new ATOM 386 N ARG A 27 0.234 -0.672 4.587 1.00 1.11 N ATOM 387 CA ARG A 27 -0.955 -0.087 5.196 1.00 24.24 C ATOM 388 C ARG A 27 -2.201 -0.411 4.377 1.00 4.05 C ATOM 389 O ARG A 27 -2.142 -1.173 3.414 1.00 54.14 O ATOM 390 CB ARG A 27 -0.794 1.429 5.324 1.00 14.35 C ATOM 391 CG ARG A 27 -0.056 1.859 6.581 1.00 61.02 C ATOM 392 CD ARG A 27 1.375 2.272 6.271 1.00 31.34 C ATOM 393 NE ARG A 27 2.238 2.173 7.445 1.00 33.53 N ATOM 394 CZ ARG A 27 3.504 2.576 7.463 1.00 72.51 C ATOM 395 NH1 ARG A 27 4.050 3.104 6.376 1.00 70.31 N ATOM 396 NH2 ARG A 27 4.227 2.452 8.569 1.00 12.31 N ATOM 0 H ARG A 27 0.136 -0.892 3.596 1.00 1.11 H new ATOM 0 HA ARG A 27 -1.074 -0.518 6.190 1.00 24.24 H new ATOM 0 HB2 ARG A 27 -0.258 1.804 4.452 1.00 14.35 H new ATOM 0 HB3 ARG A 27 -1.780 1.893 5.315 1.00 14.35 H new ATOM 0 HG2 ARG A 27 -0.583 2.691 7.048 1.00 61.02 H new ATOM 0 HG3 ARG A 27 -0.052 1.040 7.301 1.00 61.02 H new ATOM 0 HD2 ARG A 27 1.771 1.640 5.476 1.00 31.34 H new ATOM 0 HD3 ARG A 27 1.384 3.297 5.899 1.00 31.34 H new ATOM 0 HE ARG A 27 1.847 1.773 8.298 1.00 33.53 H new ATOM 0 HH11 ARG A 27 3.498 3.201 5.524 1.00 70.31 H new ATOM 0 HH12 ARG A 27 5.022 3.413 6.392 1.00 70.31 H new ATOM 0 HH21 ARG A 27 3.811 2.047 9.407 1.00 12.31 H new ATOM 0 HH22 ARG A 27 5.199 2.762 8.581 1.00 12.31 H new ATOM 407 N GLY A 28 -3.328 0.174 4.770 1.00 14.52 N ATOM 408 CA GLY A 28 -4.573 -0.065 4.062 1.00 72.42 C ATOM 409 C GLY A 28 -4.792 0.915 2.926 1.00 33.42 C ATOM 410 O GLY A 28 -5.923 1.134 2.496 1.00 2.12 O ATOM 0 H GLY A 28 -3.402 0.809 5.565 1.00 14.52 H new ATOM 0 HA2 GLY A 28 -4.573 -1.081 3.666 1.00 72.42 H new ATOM 0 HA3 GLY A 28 -5.405 0.004 4.763 1.00 72.42 H new ATOM 414 N ALA A 29 -3.706 1.507 2.441 1.00 64.33 N ATOM 415 CA ALA A 29 -3.784 2.470 1.349 1.00 74.13 C ATOM 416 C ALA A 29 -3.984 1.765 0.010 1.00 1.44 C ATOM 417 O ALA A 29 -3.165 1.896 -0.899 1.00 11.11 O ATOM 418 CB ALA A 29 -2.530 3.330 1.312 1.00 62.14 C ATOM 0 H ALA A 29 -2.762 1.337 2.787 1.00 64.33 H new ATOM 0 HA ALA A 29 -4.646 3.113 1.525 1.00 74.13 H new ATOM 0 HB1 ALA A 29 -2.603 4.044 0.492 1.00 62.14 H new ATOM 0 HB2 ALA A 29 -2.430 3.869 2.254 1.00 62.14 H new ATOM 0 HB3 ALA A 29 -1.657 2.694 1.163 1.00 62.14 H new ATOM 424 N CYS A 30 -5.078 1.020 -0.102 1.00 33.24 N ATOM 425 CA CYS A 30 -5.386 0.293 -1.328 1.00 71.32 C ATOM 426 C CYS A 30 -6.886 0.039 -1.448 1.00 64.41 C ATOM 427 O CYS A 30 -7.636 0.134 -0.476 1.00 62.22 O ATOM 428 CB CYS A 30 -4.629 -1.036 -1.362 1.00 60.00 C ATOM 429 SG CYS A 30 -2.984 -0.935 -2.139 1.00 23.32 S ATOM 0 H CYS A 30 -5.767 0.904 0.641 1.00 33.24 H new ATOM 0 HA CYS A 30 -5.070 0.905 -2.172 1.00 71.32 H new ATOM 0 HB2 CYS A 30 -4.515 -1.403 -0.342 1.00 60.00 H new ATOM 0 HB3 CYS A 30 -5.229 -1.770 -1.900 1.00 60.00 H new ATOM 433 N PRO A 31 -7.334 -0.289 -2.669 1.00 52.23 N ATOM 434 CA PRO A 31 -8.748 -0.564 -2.945 1.00 61.33 C ATOM 435 C PRO A 31 -9.219 -1.869 -2.312 1.00 14.01 C ATOM 436 O PRO A 31 -8.415 -2.756 -2.024 1.00 44.30 O ATOM 437 CB PRO A 31 -8.797 -0.662 -4.471 1.00 41.35 C ATOM 438 CG PRO A 31 -7.419 -1.061 -4.872 1.00 41.21 C ATOM 439 CD PRO A 31 -6.496 -0.420 -3.872 1.00 53.13 C ATOM 0 HA PRO A 31 -9.402 0.204 -2.532 1.00 61.33 H new ATOM 0 HB2 PRO A 31 -9.532 -1.398 -4.797 1.00 41.35 H new ATOM 0 HB3 PRO A 31 -9.079 0.291 -4.920 1.00 41.35 H new ATOM 0 HG2 PRO A 31 -7.309 -2.145 -4.866 1.00 41.21 H new ATOM 0 HG3 PRO A 31 -7.194 -0.724 -5.884 1.00 41.21 H new ATOM 0 HD2 PRO A 31 -5.617 -1.036 -3.684 1.00 53.13 H new ATOM 0 HD3 PRO A 31 -6.138 0.549 -4.219 1.00 53.13 H new ATOM 444 N ARG A 32 -10.527 -1.978 -2.100 1.00 34.15 N ATOM 445 CA ARG A 32 -11.104 -3.175 -1.499 1.00 41.41 C ATOM 446 C ARG A 32 -10.623 -4.431 -2.219 1.00 31.40 C ATOM 447 O ARG A 32 -10.396 -4.418 -3.429 1.00 15.00 O ATOM 448 CB ARG A 32 -12.633 -3.105 -1.541 1.00 22.33 C ATOM 449 CG ARG A 32 -13.195 -1.780 -1.054 1.00 5.13 C ATOM 450 CD ARG A 32 -13.616 -0.893 -2.216 1.00 51.14 C ATOM 451 NE ARG A 32 -14.957 -1.218 -2.693 1.00 64.54 N ATOM 452 CZ ARG A 32 -15.644 -0.448 -3.531 1.00 22.03 C ATOM 453 NH1 ARG A 32 -15.119 0.683 -3.981 1.00 24.10 N ATOM 454 NH2 ARG A 32 -16.860 -0.811 -3.920 1.00 60.12 N ATOM 0 H ARG A 32 -11.206 -1.254 -2.335 1.00 34.15 H new ATOM 0 HA ARG A 32 -10.776 -3.224 -0.461 1.00 41.41 H new ATOM 0 HB2 ARG A 32 -12.968 -3.278 -2.564 1.00 22.33 H new ATOM 0 HB3 ARG A 32 -13.042 -3.910 -0.930 1.00 22.33 H new ATOM 0 HG2 ARG A 32 -14.052 -1.963 -0.406 1.00 5.13 H new ATOM 0 HG3 ARG A 32 -12.446 -1.264 -0.454 1.00 5.13 H new ATOM 0 HD2 ARG A 32 -13.585 0.151 -1.905 1.00 51.14 H new ATOM 0 HD3 ARG A 32 -12.904 -1.004 -3.033 1.00 51.14 H new ATOM 0 HE ARG A 32 -15.390 -2.082 -2.366 1.00 64.54 H new ATOM 0 HH11 ARG A 32 -14.185 0.965 -3.684 1.00 24.10 H new ATOM 0 HH12 ARG A 32 -15.649 1.271 -4.624 1.00 24.10 H new ATOM 0 HH21 ARG A 32 -17.267 -1.681 -3.576 1.00 60.12 H new ATOM 0 HH22 ARG A 32 -17.387 -0.220 -4.563 1.00 60.12 H new ATOM 465 N GLY A 33 -10.468 -5.516 -1.467 1.00 23.04 N ATOM 466 CA GLY A 33 -10.014 -6.765 -2.050 1.00 32.50 C ATOM 467 C GLY A 33 -8.504 -6.903 -2.022 1.00 23.20 C ATOM 468 O GLY A 33 -7.969 -7.992 -2.230 1.00 42.32 O ATOM 0 H GLY A 33 -10.649 -5.552 -0.464 1.00 23.04 H new ATOM 0 HA2 GLY A 33 -10.462 -7.599 -1.509 1.00 32.50 H new ATOM 0 HA3 GLY A 33 -10.363 -6.829 -3.081 1.00 32.50 H new ATOM 472 N SER A 34 -7.815 -5.795 -1.765 1.00 20.31 N ATOM 473 CA SER A 34 -6.357 -5.797 -1.715 1.00 44.11 C ATOM 474 C SER A 34 -5.848 -4.780 -0.698 1.00 71.03 C ATOM 475 O SER A 34 -6.600 -3.926 -0.228 1.00 43.11 O ATOM 476 CB SER A 34 -5.778 -5.486 -3.097 1.00 52.51 C ATOM 477 OG SER A 34 -6.500 -4.442 -3.729 1.00 42.34 O ATOM 0 H SER A 34 -8.242 -4.886 -1.588 1.00 20.31 H new ATOM 0 HA SER A 34 -6.029 -6.790 -1.406 1.00 44.11 H new ATOM 0 HB2 SER A 34 -4.730 -5.201 -3.000 1.00 52.51 H new ATOM 0 HB3 SER A 34 -5.809 -6.381 -3.718 1.00 52.51 H new ATOM 0 HG SER A 34 -6.944 -3.893 -3.049 1.00 42.34 H new ATOM 482 N ARG A 35 -4.566 -4.880 -0.363 1.00 31.42 N ATOM 483 CA ARG A 35 -3.955 -3.970 0.600 1.00 35.44 C ATOM 484 C ARG A 35 -2.565 -3.543 0.136 1.00 3.43 C ATOM 485 O ARG A 35 -1.932 -4.221 -0.673 1.00 74.12 O ATOM 486 CB ARG A 35 -3.864 -4.635 1.974 1.00 32.43 C ATOM 487 CG ARG A 35 -2.894 -5.804 2.023 1.00 12.14 C ATOM 488 CD ARG A 35 -3.628 -7.133 2.121 1.00 44.31 C ATOM 489 NE ARG A 35 -4.499 -7.193 3.293 1.00 24.25 N ATOM 490 CZ ARG A 35 -4.047 -7.278 4.539 1.00 51.03 C ATOM 491 NH1 ARG A 35 -2.743 -7.313 4.775 1.00 72.23 N ATOM 492 NH2 ARG A 35 -4.901 -7.327 5.554 1.00 64.22 N ATOM 0 H ARG A 35 -3.930 -5.581 -0.743 1.00 31.42 H new ATOM 0 HA ARG A 35 -4.583 -3.082 0.675 1.00 35.44 H new ATOM 0 HB2 ARG A 35 -3.559 -3.890 2.709 1.00 32.43 H new ATOM 0 HB3 ARG A 35 -4.855 -4.984 2.266 1.00 32.43 H new ATOM 0 HG2 ARG A 35 -2.269 -5.797 1.130 1.00 12.14 H new ATOM 0 HG3 ARG A 35 -2.229 -5.691 2.879 1.00 12.14 H new ATOM 0 HD2 ARG A 35 -4.222 -7.286 1.220 1.00 44.31 H new ATOM 0 HD3 ARG A 35 -2.903 -7.945 2.167 1.00 44.31 H new ATOM 0 HE ARG A 35 -5.508 -7.168 3.146 1.00 24.25 H new ATOM 0 HH11 ARG A 35 -2.083 -7.275 3.998 1.00 72.23 H new ATOM 0 HH12 ARG A 35 -2.400 -7.378 5.733 1.00 72.23 H new ATOM 0 HH21 ARG A 35 -5.905 -7.299 5.377 1.00 64.22 H new ATOM 0 HH22 ARG A 35 -4.553 -7.392 6.511 1.00 64.22 H new ATOM 503 N CYS A 36 -2.096 -2.414 0.655 1.00 5.34 N ATOM 504 CA CYS A 36 -0.783 -1.892 0.297 1.00 60.44 C ATOM 505 C CYS A 36 0.324 -2.806 0.815 1.00 25.32 C ATOM 506 O CYS A 36 0.610 -2.835 2.013 1.00 0.44 O ATOM 507 CB CYS A 36 -0.599 -0.482 0.857 1.00 63.51 C ATOM 508 SG CYS A 36 0.902 0.364 0.264 1.00 22.12 S ATOM 0 H CYS A 36 -2.607 -1.842 1.327 1.00 5.34 H new ATOM 0 HA CYS A 36 -0.720 -1.853 -0.790 1.00 60.44 H new ATOM 0 HB2 CYS A 36 -1.470 0.118 0.593 1.00 63.51 H new ATOM 0 HB3 CYS A 36 -0.567 -0.536 1.945 1.00 63.51 H new ATOM 512 N CYS A 37 0.946 -3.548 -0.095 1.00 11.13 N ATOM 513 CA CYS A 37 2.021 -4.463 0.269 1.00 32.31 C ATOM 514 C CYS A 37 3.346 -4.018 -0.345 1.00 43.12 C ATOM 515 O CYS A 37 3.388 -3.555 -1.485 1.00 53.42 O ATOM 516 CB CYS A 37 1.687 -5.884 -0.189 1.00 21.20 C ATOM 517 SG CYS A 37 3.091 -6.773 -0.938 1.00 53.41 S ATOM 0 H CYS A 37 0.724 -3.533 -1.090 1.00 11.13 H new ATOM 0 HA CYS A 37 2.121 -4.452 1.354 1.00 32.31 H new ATOM 0 HB2 CYS A 37 1.324 -6.454 0.666 1.00 21.20 H new ATOM 0 HB3 CYS A 37 0.872 -5.839 -0.911 1.00 21.20 H new ATOM 521 N MET A 38 4.423 -4.159 0.419 1.00 34.22 N ATOM 522 CA MET A 38 5.748 -3.772 -0.051 1.00 33.10 C ATOM 523 C MET A 38 6.387 -4.894 -0.864 1.00 34.15 C ATOM 524 O MET A 38 6.228 -6.078 -0.564 1.00 33.33 O ATOM 525 CB MET A 38 6.648 -3.411 1.134 1.00 15.54 C ATOM 526 CG MET A 38 7.287 -2.038 1.015 1.00 41.42 C ATOM 527 SD MET A 38 9.082 -2.117 0.888 1.00 63.42 S ATOM 528 CE MET A 38 9.566 -1.375 2.445 1.00 51.51 C ATOM 0 H MET A 38 4.405 -4.538 1.366 1.00 34.22 H new ATOM 0 HA MET A 38 5.636 -2.899 -0.694 1.00 33.10 H new ATOM 0 HB2 MET A 38 6.061 -3.451 2.051 1.00 15.54 H new ATOM 0 HB3 MET A 38 7.433 -4.162 1.225 1.00 15.54 H new ATOM 0 HG2 MET A 38 6.887 -1.530 0.138 1.00 41.42 H new ATOM 0 HG3 MET A 38 7.014 -1.438 1.883 1.00 41.42 H new ATOM 0 HE1 MET A 38 10.654 -1.352 2.515 1.00 51.51 H new ATOM 0 HE2 MET A 38 9.178 -0.358 2.500 1.00 51.51 H new ATOM 0 HE3 MET A 38 9.162 -1.962 3.269 1.00 51.51 H new ATOM 536 N PRO A 39 7.124 -4.516 -1.918 1.00 74.01 N ATOM 537 CA PRO A 39 7.799 -5.476 -2.796 1.00 61.11 C ATOM 538 C PRO A 39 8.968 -6.172 -2.105 1.00 42.43 C ATOM 539 O PRO A 39 9.232 -5.940 -0.924 1.00 14.00 O ATOM 540 CB PRO A 39 8.303 -4.608 -3.951 1.00 43.11 C ATOM 541 CG PRO A 39 8.442 -3.244 -3.366 1.00 75.24 C ATOM 542 CD PRO A 39 7.355 -3.123 -2.335 1.00 1.25 C ATOM 0 HA PRO A 39 7.133 -6.280 -3.108 1.00 61.11 H new ATOM 0 HB2 PRO A 39 9.256 -4.973 -4.335 1.00 43.11 H new ATOM 0 HB3 PRO A 39 7.601 -4.612 -4.785 1.00 43.11 H new ATOM 0 HG2 PRO A 39 9.425 -3.112 -2.914 1.00 75.24 H new ATOM 0 HG3 PRO A 39 8.338 -2.478 -4.134 1.00 75.24 H new ATOM 0 HD2 PRO A 39 7.664 -2.499 -1.497 1.00 1.25 H new ATOM 0 HD3 PRO A 39 6.454 -2.674 -2.752 1.00 1.25 H new