USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=2 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 Set 1.1: A 17 GLN : amide:sc= -2.33 K(o=-4.1,f=-0.13) USER MOD Set 1.2: A 21 ASN : amide:sc= -1.74 K(o=-4.1,f=-0.13) USER MOD Single : A 13 ASN : amide:sc= -0.349 X(o=-0.35,f=-0.66) USER MOD Single : A 15 GLN : amide:sc= 0.704 K(o=0.7,f=-5!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -158:sc= -0.42 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 127 N PRO A 7 -0.829 9.557 -0.576 1.00 24.11 N ATOM 128 CA PRO A 7 -0.891 8.382 0.298 1.00 33.40 C ATOM 129 C PRO A 7 0.470 7.715 0.471 1.00 71.34 C ATOM 130 O PRO A 7 1.439 8.041 -0.215 1.00 32.51 O ATOM 131 CB PRO A 7 -1.855 7.446 -0.436 1.00 52.10 C ATOM 132 CG PRO A 7 -1.757 7.846 -1.867 1.00 45.12 C ATOM 133 CD PRO A 7 -1.502 9.329 -1.864 1.00 41.23 C ATOM 0 HA PRO A 7 -1.211 8.641 1.307 1.00 33.40 H new ATOM 0 HB2 PRO A 7 -1.575 6.402 -0.297 1.00 52.10 H new ATOM 0 HB3 PRO A 7 -2.873 7.555 -0.063 1.00 52.10 H new ATOM 0 HG2 PRO A 7 -0.949 7.312 -2.367 1.00 45.12 H new ATOM 0 HG3 PRO A 7 -2.676 7.609 -2.403 1.00 45.12 H new ATOM 0 HD2 PRO A 7 -0.876 9.631 -2.704 1.00 41.23 H new ATOM 0 HD3 PRO A 7 -2.430 9.896 -1.939 1.00 41.23 H new ATOM 138 N PRO A 8 0.548 6.759 1.408 1.00 44.45 N ATOM 139 CA PRO A 8 1.785 6.027 1.693 1.00 55.32 C ATOM 140 C PRO A 8 2.173 5.083 0.559 1.00 61.24 C ATOM 141 O PRO A 8 3.317 5.078 0.106 1.00 72.22 O ATOM 142 CB PRO A 8 1.445 5.233 2.956 1.00 23.33 C ATOM 143 CG PRO A 8 -0.035 5.075 2.918 1.00 13.10 C ATOM 144 CD PRO A 8 -0.568 6.320 2.263 1.00 14.21 C ATOM 0 HA PRO A 8 2.637 6.697 1.811 1.00 55.32 H new ATOM 0 HB2 PRO A 8 1.946 4.265 2.962 1.00 23.33 H new ATOM 0 HB3 PRO A 8 1.764 5.762 3.854 1.00 23.33 H new ATOM 0 HG2 PRO A 8 -0.318 4.186 2.355 1.00 13.10 H new ATOM 0 HG3 PRO A 8 -0.441 4.958 3.923 1.00 13.10 H new ATOM 0 HD2 PRO A 8 -1.465 6.114 1.679 1.00 14.21 H new ATOM 0 HD3 PRO A 8 -0.834 7.079 2.999 1.00 14.21 H new ATOM 149 N CYS A 9 1.212 4.285 0.104 1.00 63.22 N ATOM 150 CA CYS A 9 1.453 3.337 -0.977 1.00 13.02 C ATOM 151 C CYS A 9 2.011 4.045 -2.208 1.00 42.41 C ATOM 152 O CYS A 9 2.703 3.437 -3.024 1.00 51.43 O ATOM 153 CB CYS A 9 0.157 2.606 -1.339 1.00 45.31 C ATOM 154 SG CYS A 9 0.389 0.848 -1.754 1.00 34.23 S ATOM 0 H CYS A 9 0.259 4.276 0.468 1.00 63.22 H new ATOM 0 HA CYS A 9 2.189 2.611 -0.633 1.00 13.02 H new ATOM 0 HB2 CYS A 9 -0.537 2.683 -0.502 1.00 45.31 H new ATOM 0 HB3 CYS A 9 -0.308 3.110 -2.186 1.00 45.31 H new ATOM 158 N GLU A 10 1.706 5.333 -2.332 1.00 75.10 N ATOM 159 CA GLU A 10 2.177 6.123 -3.463 1.00 52.45 C ATOM 160 C GLU A 10 3.617 6.579 -3.246 1.00 41.12 C ATOM 161 O GLU A 10 4.484 6.361 -4.093 1.00 53.10 O ATOM 162 CB GLU A 10 1.272 7.338 -3.678 1.00 33.25 C ATOM 163 CG GLU A 10 1.717 8.233 -4.822 1.00 71.03 C ATOM 164 CD GLU A 10 0.585 9.077 -5.376 1.00 73.54 C ATOM 165 OE1 GLU A 10 0.259 10.111 -4.761 1.00 43.41 O ATOM 166 OE2 GLU A 10 0.027 8.700 -6.429 1.00 14.34 O ATOM 0 H GLU A 10 1.135 5.851 -1.664 1.00 75.10 H new ATOM 0 HA GLU A 10 2.144 5.493 -4.352 1.00 52.45 H new ATOM 0 HB2 GLU A 10 0.256 6.994 -3.871 1.00 33.25 H new ATOM 0 HB3 GLU A 10 1.241 7.925 -2.760 1.00 33.25 H new ATOM 0 HG2 GLU A 10 2.518 8.887 -4.477 1.00 71.03 H new ATOM 0 HG3 GLU A 10 2.131 7.617 -5.621 1.00 71.03 H new ATOM 171 N ASP A 11 3.864 7.215 -2.105 1.00 75.24 N ATOM 172 CA ASP A 11 5.199 7.702 -1.775 1.00 53.54 C ATOM 173 C ASP A 11 6.237 6.597 -1.942 1.00 72.44 C ATOM 174 O ASP A 11 7.243 6.775 -2.628 1.00 51.10 O ATOM 175 CB ASP A 11 5.229 8.237 -0.342 1.00 74.42 C ATOM 176 CG ASP A 11 5.413 9.739 -0.289 1.00 45.20 C ATOM 177 OD1 ASP A 11 4.396 10.463 -0.320 1.00 32.13 O ATOM 178 OD2 ASP A 11 6.575 10.193 -0.216 1.00 73.01 O ATOM 0 H ASP A 11 3.158 7.405 -1.394 1.00 75.24 H new ATOM 0 HA ASP A 11 5.445 8.512 -2.462 1.00 53.54 H new ATOM 0 HB2 ASP A 11 4.300 7.970 0.162 1.00 74.42 H new ATOM 0 HB3 ASP A 11 6.039 7.755 0.206 1.00 74.42 H new ATOM 182 N VAL A 12 5.987 5.456 -1.310 1.00 11.31 N ATOM 183 CA VAL A 12 6.899 4.322 -1.388 1.00 75.43 C ATOM 184 C VAL A 12 6.631 3.484 -2.633 1.00 52.22 C ATOM 185 O VAL A 12 7.407 2.592 -2.973 1.00 12.22 O ATOM 186 CB VAL A 12 6.784 3.422 -0.142 1.00 71.41 C ATOM 187 CG1 VAL A 12 6.975 4.238 1.127 1.00 70.34 C ATOM 188 CG2 VAL A 12 5.444 2.703 -0.128 1.00 63.43 C ATOM 0 H VAL A 12 5.159 5.292 -0.737 1.00 11.31 H new ATOM 0 HA VAL A 12 7.908 4.731 -1.440 1.00 75.43 H new ATOM 0 HB VAL A 12 7.573 2.671 -0.183 1.00 71.41 H new ATOM 0 HG11 VAL A 12 6.890 3.585 1.996 1.00 70.34 H new ATOM 0 HG12 VAL A 12 7.961 4.702 1.116 1.00 70.34 H new ATOM 0 HG13 VAL A 12 6.210 5.013 1.180 1.00 70.34 H new ATOM 0 HG21 VAL A 12 5.379 2.072 0.758 1.00 63.43 H new ATOM 0 HG22 VAL A 12 4.638 3.436 -0.111 1.00 63.43 H new ATOM 0 HG23 VAL A 12 5.353 2.085 -1.021 1.00 63.43 H new ATOM 198 N ASN A 13 5.526 3.779 -3.311 1.00 64.05 N ATOM 199 CA ASN A 13 5.155 3.054 -4.520 1.00 0.21 C ATOM 200 C ASN A 13 5.140 1.549 -4.269 1.00 64.01 C ATOM 201 O ASN A 13 6.071 0.838 -4.646 1.00 21.54 O ATOM 202 CB ASN A 13 6.125 3.384 -5.656 1.00 3.20 C ATOM 203 CG ASN A 13 6.260 4.877 -5.886 1.00 74.04 C ATOM 204 OD1 ASN A 13 5.417 5.494 -6.538 1.00 2.12 O ATOM 205 ND2 ASN A 13 7.324 5.464 -5.354 1.00 13.33 N ATOM 0 H ASN A 13 4.873 4.515 -3.043 1.00 64.05 H new ATOM 0 HA ASN A 13 4.151 3.366 -4.807 1.00 0.21 H new ATOM 0 HB2 ASN A 13 7.105 2.964 -5.427 1.00 3.20 H new ATOM 0 HB3 ASN A 13 5.781 2.907 -6.574 1.00 3.20 H new ATOM 0 HD21 ASN A 13 7.469 6.466 -5.478 1.00 13.33 H new ATOM 0 HD22 ASN A 13 7.997 4.913 -4.821 1.00 13.33 H new ATOM 211 N GLY A 14 4.077 1.072 -3.628 1.00 74.32 N ATOM 212 CA GLY A 14 3.961 -0.346 -3.339 1.00 25.52 C ATOM 213 C GLY A 14 2.918 -1.030 -4.198 1.00 33.34 C ATOM 214 O GLY A 14 2.322 -0.406 -5.076 1.00 12.21 O ATOM 0 H GLY A 14 3.295 1.641 -3.304 1.00 74.32 H new ATOM 0 HA2 GLY A 14 4.927 -0.826 -3.496 1.00 25.52 H new ATOM 0 HA3 GLY A 14 3.706 -0.479 -2.288 1.00 25.52 H new ATOM 218 N GLN A 15 2.698 -2.317 -3.947 1.00 41.42 N ATOM 219 CA GLN A 15 1.719 -3.086 -4.708 1.00 33.33 C ATOM 220 C GLN A 15 0.441 -3.289 -3.902 1.00 2.00 C ATOM 221 O GLN A 15 0.411 -3.051 -2.693 1.00 63.32 O ATOM 222 CB GLN A 15 2.305 -4.442 -5.106 1.00 35.21 C ATOM 223 CG GLN A 15 2.546 -4.586 -6.599 1.00 30.10 C ATOM 224 CD GLN A 15 1.339 -5.138 -7.334 1.00 72.40 C ATOM 225 OE1 GLN A 15 0.212 -4.694 -7.122 1.00 2.51 O ATOM 226 NE2 GLN A 15 1.573 -6.115 -8.205 1.00 2.30 N ATOM 0 H GLN A 15 3.183 -2.848 -3.224 1.00 41.42 H new ATOM 0 HA GLN A 15 1.473 -2.524 -5.609 1.00 33.33 H new ATOM 0 HB2 GLN A 15 3.247 -4.590 -4.578 1.00 35.21 H new ATOM 0 HB3 GLN A 15 1.628 -5.231 -4.778 1.00 35.21 H new ATOM 0 HG2 GLN A 15 2.808 -3.614 -7.017 1.00 30.10 H new ATOM 0 HG3 GLN A 15 3.399 -5.244 -6.764 1.00 30.10 H new ATOM 0 HE21 GLN A 15 2.525 -6.453 -8.349 1.00 2.30 H new ATOM 0 HE22 GLN A 15 0.801 -6.527 -8.729 1.00 2.30 H new ATOM 233 N CYS A 16 -0.616 -3.728 -4.579 1.00 24.24 N ATOM 234 CA CYS A 16 -1.899 -3.961 -3.927 1.00 21.42 C ATOM 235 C CYS A 16 -2.304 -5.428 -4.034 1.00 24.03 C ATOM 236 O CYS A 16 -2.611 -5.920 -5.120 1.00 13.24 O ATOM 237 CB CYS A 16 -2.979 -3.076 -4.549 1.00 61.23 C ATOM 238 SG CYS A 16 -2.696 -1.290 -4.330 1.00 5.35 S ATOM 0 H CYS A 16 -0.609 -3.929 -5.579 1.00 24.24 H new ATOM 0 HA CYS A 16 -1.794 -3.707 -2.872 1.00 21.42 H new ATOM 0 HB2 CYS A 16 -3.043 -3.295 -5.615 1.00 61.23 H new ATOM 0 HB3 CYS A 16 -3.943 -3.336 -4.112 1.00 61.23 H new ATOM 242 N GLN A 17 -2.302 -6.121 -2.899 1.00 33.23 N ATOM 243 CA GLN A 17 -2.669 -7.532 -2.865 1.00 64.52 C ATOM 244 C GLN A 17 -3.131 -7.940 -1.470 1.00 13.11 C ATOM 245 O GLN A 17 -2.889 -7.249 -0.481 1.00 62.34 O ATOM 246 CB GLN A 17 -1.485 -8.399 -3.297 1.00 51.14 C ATOM 247 CG GLN A 17 -0.153 -7.667 -3.269 1.00 62.44 C ATOM 248 CD GLN A 17 0.996 -8.527 -3.760 1.00 71.21 C ATOM 249 OE1 GLN A 17 1.474 -8.364 -4.883 1.00 23.12 O ATOM 250 NE2 GLN A 17 1.445 -9.452 -2.918 1.00 42.43 N ATOM 0 H GLN A 17 -2.050 -5.728 -1.992 1.00 33.23 H new ATOM 0 HA GLN A 17 -3.494 -7.684 -3.560 1.00 64.52 H new ATOM 0 HB2 GLN A 17 -1.425 -9.270 -2.644 1.00 51.14 H new ATOM 0 HB3 GLN A 17 -1.666 -8.769 -4.306 1.00 51.14 H new ATOM 0 HG2 GLN A 17 -0.222 -6.772 -3.887 1.00 62.44 H new ATOM 0 HG3 GLN A 17 0.054 -7.337 -2.251 1.00 62.44 H new ATOM 0 HE21 GLN A 17 1.019 -9.553 -1.997 1.00 42.43 H new ATOM 0 HE22 GLN A 17 2.215 -10.061 -3.193 1.00 42.43 H new ATOM 257 N PRO A 18 -3.813 -9.093 -1.387 1.00 63.53 N ATOM 258 CA PRO A 18 -4.324 -9.620 -0.118 1.00 21.21 C ATOM 259 C PRO A 18 -3.206 -10.102 0.801 1.00 3.42 C ATOM 260 O PRO A 18 -2.025 -9.917 0.507 1.00 4.44 O ATOM 261 CB PRO A 18 -5.203 -10.795 -0.551 1.00 13.45 C ATOM 262 CG PRO A 18 -4.647 -11.221 -1.865 1.00 30.45 C ATOM 263 CD PRO A 18 -4.138 -9.969 -2.525 1.00 23.14 C ATOM 0 HA PRO A 18 -4.856 -8.860 0.455 1.00 21.21 H new ATOM 0 HB2 PRO A 18 -5.166 -11.606 0.176 1.00 13.45 H new ATOM 0 HB3 PRO A 18 -6.247 -10.496 -0.641 1.00 13.45 H new ATOM 0 HG2 PRO A 18 -3.844 -11.946 -1.732 1.00 30.45 H new ATOM 0 HG3 PRO A 18 -5.412 -11.701 -2.475 1.00 30.45 H new ATOM 0 HD2 PRO A 18 -3.262 -10.168 -3.142 1.00 23.14 H new ATOM 0 HD3 PRO A 18 -4.891 -9.522 -3.174 1.00 23.14 H new ATOM 268 N ARG A 19 -3.587 -10.720 1.914 1.00 4.13 N ATOM 269 CA ARG A 19 -2.616 -11.227 2.876 1.00 11.40 C ATOM 270 C ARG A 19 -2.109 -12.606 2.462 1.00 63.44 C ATOM 271 O ARG A 19 -1.198 -13.154 3.081 1.00 70.14 O ATOM 272 CB ARG A 19 -3.240 -11.300 4.272 1.00 52.21 C ATOM 273 CG ARG A 19 -3.952 -10.023 4.687 1.00 0.30 C ATOM 274 CD ARG A 19 -5.458 -10.145 4.517 1.00 44.54 C ATOM 275 NE ARG A 19 -6.187 -9.465 5.585 1.00 60.23 N ATOM 276 CZ ARG A 19 -6.214 -9.889 6.843 1.00 32.44 C ATOM 277 NH1 ARG A 19 -5.555 -10.988 7.189 1.00 43.31 N ATOM 278 NH2 ARG A 19 -6.899 -9.217 7.758 1.00 14.33 N ATOM 0 H ARG A 19 -4.561 -10.882 2.172 1.00 4.13 H new ATOM 0 HA ARG A 19 -1.771 -10.539 2.898 1.00 11.40 H new ATOM 0 HB2 ARG A 19 -3.949 -12.127 4.301 1.00 52.21 H new ATOM 0 HB3 ARG A 19 -2.459 -11.523 4.999 1.00 52.21 H new ATOM 0 HG2 ARG A 19 -3.719 -9.797 5.728 1.00 0.30 H new ATOM 0 HG3 ARG A 19 -3.584 -9.189 4.090 1.00 0.30 H new ATOM 0 HD2 ARG A 19 -5.749 -9.724 3.555 1.00 44.54 H new ATOM 0 HD3 ARG A 19 -5.737 -11.199 4.502 1.00 44.54 H new ATOM 0 HE ARG A 19 -6.704 -8.617 5.351 1.00 60.23 H new ATOM 0 HH11 ARG A 19 -5.027 -11.508 6.488 1.00 43.31 H new ATOM 0 HH12 ARG A 19 -5.577 -11.313 8.156 1.00 43.31 H new ATOM 0 HH21 ARG A 19 -7.407 -8.372 7.496 1.00 14.33 H new ATOM 0 HH22 ARG A 19 -6.918 -9.545 8.724 1.00 14.33 H new ATOM 289 N GLY A 20 -2.707 -13.158 1.411 1.00 22.44 N ATOM 290 CA GLY A 20 -2.302 -14.468 0.933 1.00 22.13 C ATOM 291 C GLY A 20 -1.084 -14.406 0.033 1.00 44.04 C ATOM 292 O GLY A 20 -1.104 -14.916 -1.086 1.00 73.22 O ATOM 0 H GLY A 20 -3.463 -12.723 0.883 1.00 22.44 H new ATOM 0 HA2 GLY A 20 -2.087 -15.112 1.786 1.00 22.13 H new ATOM 0 HA3 GLY A 20 -3.129 -14.924 0.389 1.00 22.13 H new ATOM 296 N ASN A 21 -0.021 -13.777 0.523 1.00 64.15 N ATOM 297 CA ASN A 21 1.212 -13.647 -0.247 1.00 71.31 C ATOM 298 C ASN A 21 2.384 -13.288 0.661 1.00 62.03 C ATOM 299 O ASN A 21 2.212 -12.757 1.758 1.00 44.30 O ATOM 300 CB ASN A 21 1.050 -12.583 -1.335 1.00 73.11 C ATOM 301 CG ASN A 21 0.088 -11.483 -0.928 1.00 60.54 C ATOM 302 OD1 ASN A 21 0.394 -10.666 -0.059 1.00 42.02 O ATOM 303 ND2 ASN A 21 -1.080 -11.456 -1.556 1.00 53.40 N ATOM 0 H ASN A 21 0.012 -13.350 1.449 1.00 64.15 H new ATOM 0 HA ASN A 21 1.420 -14.608 -0.717 1.00 71.31 H new ATOM 0 HB2 ASN A 21 2.023 -12.146 -1.560 1.00 73.11 H new ATOM 0 HB3 ASN A 21 0.693 -13.055 -2.250 1.00 73.11 H new ATOM 0 HD21 ASN A 21 -1.767 -10.738 -1.325 1.00 53.40 H new ATOM 0 HD22 ASN A 21 -1.291 -12.153 -2.270 1.00 53.40 H new ATOM 309 N PRO A 22 3.607 -13.582 0.193 1.00 34.13 N ATOM 310 CA PRO A 22 4.832 -13.298 0.947 1.00 42.24 C ATOM 311 C PRO A 22 5.121 -11.804 1.039 1.00 22.11 C ATOM 312 O PRO A 22 5.896 -11.363 1.889 1.00 33.14 O ATOM 313 CB PRO A 22 5.920 -14.003 0.133 1.00 74.31 C ATOM 314 CG PRO A 22 5.375 -14.068 -1.253 1.00 23.42 C ATOM 315 CD PRO A 22 3.886 -14.217 -1.107 1.00 43.42 C ATOM 0 HA PRO A 22 4.764 -13.639 1.980 1.00 42.24 H new ATOM 0 HB2 PRO A 22 6.858 -13.449 0.164 1.00 74.31 H new ATOM 0 HB3 PRO A 22 6.125 -14.999 0.525 1.00 74.31 H new ATOM 0 HG2 PRO A 22 5.624 -13.166 -1.813 1.00 23.42 H new ATOM 0 HG3 PRO A 22 5.799 -14.910 -1.800 1.00 23.42 H new ATOM 0 HD2 PRO A 22 3.351 -13.724 -1.919 1.00 43.42 H new ATOM 0 HD3 PRO A 22 3.584 -15.264 -1.116 1.00 43.42 H new ATOM 320 N CYS A 23 4.495 -11.029 0.160 1.00 3.23 N ATOM 321 CA CYS A 23 4.684 -9.583 0.143 1.00 4.02 C ATOM 322 C CYS A 23 4.476 -8.990 1.534 1.00 11.13 C ATOM 323 O CYS A 23 3.568 -9.394 2.263 1.00 41.22 O ATOM 324 CB CYS A 23 3.720 -8.933 -0.850 1.00 14.11 C ATOM 325 SG CYS A 23 4.368 -7.422 -1.635 1.00 73.40 S ATOM 0 H CYS A 23 3.852 -11.378 -0.551 1.00 3.23 H new ATOM 0 HA CYS A 23 5.708 -9.380 -0.170 1.00 4.02 H new ATOM 0 HB2 CYS A 23 3.474 -9.656 -1.627 1.00 14.11 H new ATOM 0 HB3 CYS A 23 2.791 -8.691 -0.333 1.00 14.11 H new ATOM 329 N LEU A 24 5.321 -8.032 1.897 1.00 52.11 N ATOM 330 CA LEU A 24 5.229 -7.383 3.199 1.00 23.41 C ATOM 331 C LEU A 24 3.924 -6.606 3.330 1.00 1.44 C ATOM 332 O LEU A 24 3.121 -6.562 2.397 1.00 4.52 O ATOM 333 CB LEU A 24 6.419 -6.443 3.407 1.00 0.33 C ATOM 334 CG LEU A 24 7.088 -6.501 4.781 1.00 11.12 C ATOM 335 CD1 LEU A 24 8.165 -7.575 4.805 1.00 31.25 C ATOM 336 CD2 LEU A 24 7.675 -5.146 5.146 1.00 35.03 C ATOM 0 H LEU A 24 6.078 -7.687 1.307 1.00 52.11 H new ATOM 0 HA LEU A 24 5.247 -8.158 3.966 1.00 23.41 H new ATOM 0 HB2 LEU A 24 7.170 -6.667 2.650 1.00 0.33 H new ATOM 0 HB3 LEU A 24 6.084 -5.421 3.231 1.00 0.33 H new ATOM 0 HG LEU A 24 6.331 -6.758 5.522 1.00 11.12 H new ATOM 0 HD11 LEU A 24 8.630 -7.602 5.790 1.00 31.25 H new ATOM 0 HD12 LEU A 24 7.717 -8.545 4.589 1.00 31.25 H new ATOM 0 HD13 LEU A 24 8.921 -7.349 4.053 1.00 31.25 H new ATOM 0 HD21 LEU A 24 8.147 -5.206 6.127 1.00 35.03 H new ATOM 0 HD22 LEU A 24 8.419 -4.859 4.402 1.00 35.03 H new ATOM 0 HD23 LEU A 24 6.881 -4.400 5.171 1.00 35.03 H new ATOM 347 N ARG A 25 3.719 -5.993 4.491 1.00 1.12 N ATOM 348 CA ARG A 25 2.512 -5.216 4.743 1.00 35.25 C ATOM 349 C ARG A 25 2.854 -3.762 5.050 1.00 44.34 C ATOM 350 O ARG A 25 3.813 -3.476 5.769 1.00 32.53 O ATOM 351 CB ARG A 25 1.724 -5.821 5.907 1.00 75.54 C ATOM 352 CG ARG A 25 0.420 -6.474 5.485 1.00 13.41 C ATOM 353 CD ARG A 25 0.559 -7.986 5.388 1.00 52.44 C ATOM 354 NE ARG A 25 0.741 -8.605 6.698 1.00 71.03 N ATOM 355 CZ ARG A 25 -0.243 -8.772 7.575 1.00 22.31 C ATOM 356 NH1 ARG A 25 -1.472 -8.369 7.283 1.00 51.14 N ATOM 357 NH2 ARG A 25 0.003 -9.343 8.746 1.00 12.24 N ATOM 0 H ARG A 25 4.374 -6.020 5.273 1.00 1.12 H new ATOM 0 HA ARG A 25 1.899 -5.245 3.842 1.00 35.25 H new ATOM 0 HB2 ARG A 25 2.346 -6.562 6.409 1.00 75.54 H new ATOM 0 HB3 ARG A 25 1.510 -5.039 6.635 1.00 75.54 H new ATOM 0 HG2 ARG A 25 -0.362 -6.225 6.203 1.00 13.41 H new ATOM 0 HG3 ARG A 25 0.107 -6.074 4.521 1.00 13.41 H new ATOM 0 HD2 ARG A 25 -0.329 -8.402 4.911 1.00 52.44 H new ATOM 0 HD3 ARG A 25 1.408 -8.232 4.750 1.00 52.44 H new ATOM 0 HE ARG A 25 1.675 -8.927 6.954 1.00 71.03 H new ATOM 0 HH11 ARG A 25 -1.664 -7.929 6.383 1.00 51.14 H new ATOM 0 HH12 ARG A 25 -2.225 -8.499 7.958 1.00 51.14 H new ATOM 0 HH21 ARG A 25 0.947 -9.654 8.973 1.00 12.24 H new ATOM 0 HH22 ARG A 25 -0.752 -9.471 9.419 1.00 12.24 H new ATOM 368 N LEU A 26 2.067 -2.844 4.498 1.00 74.42 N ATOM 369 CA LEU A 26 2.288 -1.419 4.711 1.00 55.33 C ATOM 370 C LEU A 26 1.072 -0.772 5.366 1.00 51.21 C ATOM 371 O LEU A 26 1.090 -0.455 6.555 1.00 65.51 O ATOM 372 CB LEU A 26 2.594 -0.725 3.381 1.00 13.32 C ATOM 373 CG LEU A 26 3.985 -0.974 2.800 1.00 62.41 C ATOM 374 CD1 LEU A 26 3.888 -1.379 1.337 1.00 13.15 C ATOM 375 CD2 LEU A 26 4.857 0.263 2.955 1.00 71.01 C ATOM 0 H LEU A 26 1.270 -3.062 3.900 1.00 74.42 H new ATOM 0 HA LEU A 26 3.142 -1.305 5.378 1.00 55.33 H new ATOM 0 HB2 LEU A 26 1.853 -1.045 2.648 1.00 13.32 H new ATOM 0 HB3 LEU A 26 2.465 0.349 3.516 1.00 13.32 H new ATOM 0 HG LEU A 26 4.447 -1.792 3.353 1.00 62.41 H new ATOM 0 HD11 LEU A 26 4.888 -1.552 0.940 1.00 13.15 H new ATOM 0 HD12 LEU A 26 3.300 -2.293 1.251 1.00 13.15 H new ATOM 0 HD13 LEU A 26 3.406 -0.583 0.770 1.00 13.15 H new ATOM 0 HD21 LEU A 26 5.844 0.067 2.536 1.00 71.01 H new ATOM 0 HD22 LEU A 26 4.398 1.100 2.428 1.00 71.01 H new ATOM 0 HD23 LEU A 26 4.954 0.509 4.012 1.00 71.01 H new ATOM 386 N ARG A 27 0.015 -0.582 4.584 1.00 43.14 N ATOM 387 CA ARG A 27 -1.211 0.027 5.088 1.00 21.44 C ATOM 388 C ARG A 27 -2.400 -0.331 4.202 1.00 24.34 C ATOM 389 O ARG A 27 -2.261 -1.066 3.225 1.00 21.25 O ATOM 390 CB ARG A 27 -1.056 1.547 5.165 1.00 14.43 C ATOM 391 CG ARG A 27 -0.407 2.028 6.452 1.00 23.13 C ATOM 392 CD ARG A 27 1.044 2.425 6.230 1.00 55.31 C ATOM 393 NE ARG A 27 1.813 2.407 7.471 1.00 24.34 N ATOM 394 CZ ARG A 27 3.141 2.387 7.513 1.00 52.54 C ATOM 395 NH1 ARG A 27 3.842 2.382 6.388 1.00 20.44 N ATOM 396 NH2 ARG A 27 3.770 2.372 8.681 1.00 42.32 N ATOM 0 H ARG A 27 -0.018 -0.841 3.598 1.00 43.14 H new ATOM 0 HA ARG A 27 -1.396 -0.363 6.089 1.00 21.44 H new ATOM 0 HB2 ARG A 27 -0.459 1.886 4.318 1.00 14.43 H new ATOM 0 HB3 ARG A 27 -2.038 2.009 5.068 1.00 14.43 H new ATOM 0 HG2 ARG A 27 -0.962 2.880 6.844 1.00 23.13 H new ATOM 0 HG3 ARG A 27 -0.459 1.240 7.203 1.00 23.13 H new ATOM 0 HD2 ARG A 27 1.500 1.744 5.511 1.00 55.31 H new ATOM 0 HD3 ARG A 27 1.084 3.423 5.793 1.00 55.31 H new ATOM 0 HE ARG A 27 1.303 2.410 8.354 1.00 24.34 H new ATOM 0 HH11 ARG A 27 3.362 2.394 5.488 1.00 20.44 H new ATOM 0 HH12 ARG A 27 4.861 2.367 6.422 1.00 20.44 H new ATOM 0 HH21 ARG A 27 3.234 2.376 9.549 1.00 42.32 H new ATOM 0 HH22 ARG A 27 4.789 2.357 8.711 1.00 42.32 H new ATOM 407 N GLY A 28 -3.571 0.196 4.550 1.00 64.34 N ATOM 408 CA GLY A 28 -4.766 -0.079 3.776 1.00 2.30 C ATOM 409 C GLY A 28 -5.053 0.998 2.749 1.00 74.12 C ATOM 410 O GLY A 28 -6.192 1.162 2.312 1.00 22.24 O ATOM 0 H GLY A 28 -3.712 0.808 5.354 1.00 64.34 H new ATOM 0 HA2 GLY A 28 -4.655 -1.038 3.270 1.00 2.30 H new ATOM 0 HA3 GLY A 28 -5.618 -0.171 4.449 1.00 2.30 H new ATOM 414 N ALA A 29 -4.017 1.737 2.363 1.00 13.11 N ATOM 415 CA ALA A 29 -4.163 2.803 1.381 1.00 41.14 C ATOM 416 C ALA A 29 -4.637 2.253 0.040 1.00 53.35 C ATOM 417 O ALA A 29 -5.122 2.998 -0.814 1.00 31.52 O ATOM 418 CB ALA A 29 -2.848 3.549 1.213 1.00 44.30 C ATOM 0 H ALA A 29 -3.068 1.616 2.716 1.00 13.11 H new ATOM 0 HA ALA A 29 -4.919 3.499 1.746 1.00 41.14 H new ATOM 0 HB1 ALA A 29 -2.972 4.343 0.476 1.00 44.30 H new ATOM 0 HB2 ALA A 29 -2.551 3.983 2.168 1.00 44.30 H new ATOM 0 HB3 ALA A 29 -2.077 2.856 0.874 1.00 44.30 H new ATOM 424 N CYS A 30 -4.493 0.945 -0.142 1.00 71.32 N ATOM 425 CA CYS A 30 -4.905 0.294 -1.381 1.00 41.23 C ATOM 426 C CYS A 30 -6.422 0.144 -1.437 1.00 15.10 C ATOM 427 O CYS A 30 -7.120 0.247 -0.428 1.00 74.31 O ATOM 428 CB CYS A 30 -4.240 -1.079 -1.505 1.00 61.33 C ATOM 429 SG CYS A 30 -2.646 -1.055 -2.388 1.00 1.01 S ATOM 0 H CYS A 30 -4.094 0.314 0.553 1.00 71.32 H new ATOM 0 HA CYS A 30 -4.588 0.920 -2.215 1.00 41.23 H new ATOM 0 HB2 CYS A 30 -4.084 -1.487 -0.506 1.00 61.33 H new ATOM 0 HB3 CYS A 30 -4.920 -1.755 -2.023 1.00 61.33 H new ATOM 433 N PRO A 31 -6.947 -0.108 -2.646 1.00 62.50 N ATOM 434 CA PRO A 31 -8.386 -0.279 -2.864 1.00 51.32 C ATOM 435 C PRO A 31 -8.913 -1.574 -2.258 1.00 0.53 C ATOM 436 O PRO A 31 -8.155 -2.513 -2.019 1.00 73.53 O ATOM 437 CB PRO A 31 -8.512 -0.312 -4.389 1.00 11.22 C ATOM 438 CG PRO A 31 -7.183 -0.785 -4.869 1.00 43.40 C ATOM 439 CD PRO A 31 -6.175 -0.245 -3.893 1.00 44.13 C ATOM 0 HA PRO A 31 -8.967 0.513 -2.392 1.00 51.32 H new ATOM 0 HB2 PRO A 31 -9.309 -0.984 -4.706 1.00 11.22 H new ATOM 0 HB3 PRO A 31 -8.749 0.674 -4.788 1.00 11.22 H new ATOM 0 HG2 PRO A 31 -7.146 -1.874 -4.906 1.00 43.40 H new ATOM 0 HG3 PRO A 31 -6.981 -0.425 -5.878 1.00 43.40 H new ATOM 0 HD2 PRO A 31 -5.331 -0.924 -3.770 1.00 44.13 H new ATOM 0 HD3 PRO A 31 -5.770 0.712 -4.222 1.00 44.13 H new ATOM 444 N ARG A 32 -10.219 -1.618 -2.012 1.00 23.24 N ATOM 445 CA ARG A 32 -10.848 -2.798 -1.431 1.00 12.13 C ATOM 446 C ARG A 32 -10.450 -4.057 -2.195 1.00 53.22 C ATOM 447 O ARG A 32 -10.213 -4.014 -3.402 1.00 21.03 O ATOM 448 CB ARG A 32 -12.371 -2.646 -1.435 1.00 65.51 C ATOM 449 CG ARG A 32 -12.964 -2.509 -2.828 1.00 5.31 C ATOM 450 CD ARG A 32 -13.334 -1.066 -3.136 1.00 43.32 C ATOM 451 NE ARG A 32 -14.325 -0.971 -4.205 1.00 24.34 N ATOM 452 CZ ARG A 32 -14.658 0.171 -4.799 1.00 33.42 C ATOM 453 NH1 ARG A 32 -14.082 1.306 -4.431 1.00 64.33 N ATOM 454 NH2 ARG A 32 -15.568 0.175 -5.764 1.00 54.24 N ATOM 0 H ARG A 32 -10.862 -0.850 -2.206 1.00 23.24 H new ATOM 0 HA ARG A 32 -10.502 -2.893 -0.402 1.00 12.13 H new ATOM 0 HB2 ARG A 32 -12.816 -3.511 -0.943 1.00 65.51 H new ATOM 0 HB3 ARG A 32 -12.642 -1.770 -0.846 1.00 65.51 H new ATOM 0 HG2 ARG A 32 -12.247 -2.868 -3.567 1.00 5.31 H new ATOM 0 HG3 ARG A 32 -13.850 -3.139 -2.911 1.00 5.31 H new ATOM 0 HD2 ARG A 32 -13.725 -0.592 -2.236 1.00 43.32 H new ATOM 0 HD3 ARG A 32 -12.438 -0.515 -3.422 1.00 43.32 H new ATOM 0 HE ARG A 32 -14.787 -1.827 -4.512 1.00 24.34 H new ATOM 0 HH11 ARG A 32 -13.381 1.305 -3.690 1.00 64.33 H new ATOM 0 HH12 ARG A 32 -14.340 2.180 -4.889 1.00 64.33 H new ATOM 0 HH21 ARG A 32 -16.012 -0.698 -6.050 1.00 54.24 H new ATOM 0 HH22 ARG A 32 -15.824 1.051 -6.220 1.00 54.24 H new ATOM 465 N GLY A 33 -10.379 -5.178 -1.484 1.00 65.13 N ATOM 466 CA GLY A 33 -10.010 -6.434 -2.112 1.00 64.44 C ATOM 467 C GLY A 33 -8.519 -6.704 -2.035 1.00 12.44 C ATOM 468 O GLY A 33 -8.083 -7.849 -2.148 1.00 13.20 O ATOM 0 H GLY A 33 -10.570 -5.239 -0.484 1.00 65.13 H new ATOM 0 HA2 GLY A 33 -10.549 -7.250 -1.631 1.00 64.44 H new ATOM 0 HA3 GLY A 33 -10.320 -6.419 -3.157 1.00 64.44 H new ATOM 472 N SER A 34 -7.738 -5.646 -1.841 1.00 23.44 N ATOM 473 CA SER A 34 -6.287 -5.775 -1.752 1.00 14.51 C ATOM 474 C SER A 34 -5.717 -4.796 -0.731 1.00 40.03 C ATOM 475 O SER A 34 -6.405 -3.881 -0.280 1.00 61.13 O ATOM 476 CB SER A 34 -5.649 -5.532 -3.121 1.00 3.21 C ATOM 477 OG SER A 34 -6.638 -5.357 -4.121 1.00 23.33 O ATOM 0 H SER A 34 -8.084 -4.692 -1.743 1.00 23.44 H new ATOM 0 HA SER A 34 -6.055 -6.789 -1.425 1.00 14.51 H new ATOM 0 HB2 SER A 34 -5.012 -4.649 -3.077 1.00 3.21 H new ATOM 0 HB3 SER A 34 -5.009 -6.375 -3.382 1.00 3.21 H new ATOM 0 HG SER A 34 -6.205 -5.202 -4.986 1.00 23.33 H new ATOM 482 N ARG A 35 -4.453 -4.996 -0.371 1.00 71.40 N ATOM 483 CA ARG A 35 -3.789 -4.133 0.598 1.00 42.23 C ATOM 484 C ARG A 35 -2.404 -3.724 0.102 1.00 70.41 C ATOM 485 O ARG A 35 -1.792 -4.422 -0.707 1.00 41.22 O ATOM 486 CB ARG A 35 -3.670 -4.841 1.948 1.00 22.12 C ATOM 487 CG ARG A 35 -5.008 -5.254 2.539 1.00 22.13 C ATOM 488 CD ARG A 35 -4.927 -6.618 3.206 1.00 73.22 C ATOM 489 NE ARG A 35 -4.603 -6.515 4.625 1.00 53.21 N ATOM 490 CZ ARG A 35 -5.480 -6.154 5.554 1.00 14.24 C ATOM 491 NH1 ARG A 35 -6.730 -5.864 5.216 1.00 64.32 N ATOM 492 NH2 ARG A 35 -5.110 -6.084 6.828 1.00 53.33 N ATOM 0 H ARG A 35 -3.869 -5.748 -0.736 1.00 71.40 H new ATOM 0 HA ARG A 35 -4.393 -3.234 0.720 1.00 42.23 H new ATOM 0 HB2 ARG A 35 -3.045 -5.727 1.830 1.00 22.12 H new ATOM 0 HB3 ARG A 35 -3.160 -4.182 2.651 1.00 22.12 H new ATOM 0 HG2 ARG A 35 -5.330 -4.510 3.268 1.00 22.13 H new ATOM 0 HG3 ARG A 35 -5.762 -5.277 1.753 1.00 22.13 H new ATOM 0 HD2 ARG A 35 -5.879 -7.136 3.088 1.00 73.22 H new ATOM 0 HD3 ARG A 35 -4.171 -7.222 2.705 1.00 73.22 H new ATOM 0 HE ARG A 35 -3.651 -6.732 4.919 1.00 53.21 H new ATOM 0 HH11 ARG A 35 -7.020 -5.918 4.240 1.00 64.32 H new ATOM 0 HH12 ARG A 35 -7.401 -5.587 5.933 1.00 64.32 H new ATOM 0 HH21 ARG A 35 -4.151 -6.308 7.094 1.00 53.33 H new ATOM 0 HH22 ARG A 35 -5.785 -5.806 7.541 1.00 53.33 H new ATOM 503 N CYS A 36 -1.917 -2.589 0.593 1.00 21.11 N ATOM 504 CA CYS A 36 -0.606 -2.087 0.200 1.00 1.15 C ATOM 505 C CYS A 36 0.505 -2.985 0.737 1.00 72.31 C ATOM 506 O CYS A 36 0.813 -2.966 1.929 1.00 11.13 O ATOM 507 CB CYS A 36 -0.411 -0.658 0.710 1.00 5.40 C ATOM 508 SG CYS A 36 1.109 0.145 0.109 1.00 62.34 S ATOM 0 H CYS A 36 -2.411 -2.000 1.264 1.00 21.11 H new ATOM 0 HA CYS A 36 -0.556 -2.089 -0.889 1.00 1.15 H new ATOM 0 HB2 CYS A 36 -1.269 -0.057 0.411 1.00 5.40 H new ATOM 0 HB3 CYS A 36 -0.395 -0.672 1.800 1.00 5.40 H new ATOM 512 N CYS A 37 1.102 -3.772 -0.151 1.00 71.45 N ATOM 513 CA CYS A 37 2.178 -4.680 0.231 1.00 1.14 C ATOM 514 C CYS A 37 3.533 -4.129 -0.204 1.00 32.42 C ATOM 515 O CYS A 37 3.617 -3.302 -1.111 1.00 41.33 O ATOM 516 CB CYS A 37 1.954 -6.061 -0.388 1.00 42.44 C ATOM 517 SG CYS A 37 2.663 -6.252 -2.056 1.00 12.43 S ATOM 0 H CYS A 37 0.859 -3.800 -1.141 1.00 71.45 H new ATOM 0 HA CYS A 37 2.174 -4.772 1.317 1.00 1.14 H new ATOM 0 HB2 CYS A 37 2.387 -6.816 0.268 1.00 42.44 H new ATOM 0 HB3 CYS A 37 0.883 -6.257 -0.436 1.00 42.44 H new ATOM 521 N MET A 38 4.592 -4.595 0.450 1.00 43.21 N ATOM 522 CA MET A 38 5.945 -4.151 0.131 1.00 42.23 C ATOM 523 C MET A 38 6.696 -5.220 -0.655 1.00 32.11 C ATOM 524 O MET A 38 6.883 -6.346 -0.195 1.00 72.40 O ATOM 525 CB MET A 38 6.708 -3.811 1.411 1.00 45.33 C ATOM 526 CG MET A 38 7.485 -2.506 1.328 1.00 51.15 C ATOM 527 SD MET A 38 9.006 -2.664 0.373 1.00 63.54 S ATOM 528 CE MET A 38 8.989 -1.126 -0.547 1.00 21.34 C ATOM 0 H MET A 38 4.540 -5.280 1.204 1.00 43.21 H new ATOM 0 HA MET A 38 5.871 -3.256 -0.487 1.00 42.23 H new ATOM 0 HB2 MET A 38 6.003 -3.752 2.240 1.00 45.33 H new ATOM 0 HB3 MET A 38 7.400 -4.622 1.638 1.00 45.33 H new ATOM 0 HG2 MET A 38 6.855 -1.740 0.876 1.00 51.15 H new ATOM 0 HG3 MET A 38 7.726 -2.167 2.335 1.00 51.15 H new ATOM 0 HE1 MET A 38 9.610 -1.228 -1.437 1.00 21.34 H new ATOM 0 HE2 MET A 38 7.967 -0.890 -0.843 1.00 21.34 H new ATOM 0 HE3 MET A 38 9.380 -0.324 0.078 1.00 21.34 H new ATOM 536 N PRO A 39 7.138 -4.862 -1.870 1.00 35.21 N ATOM 537 CA PRO A 39 7.876 -5.778 -2.745 1.00 20.50 C ATOM 538 C PRO A 39 9.275 -6.081 -2.219 1.00 32.23 C ATOM 539 O PRO A 39 9.771 -5.405 -1.317 1.00 2.41 O ATOM 540 CB PRO A 39 7.957 -5.014 -4.070 1.00 32.45 C ATOM 541 CG PRO A 39 7.851 -3.579 -3.686 1.00 62.05 C ATOM 542 CD PRO A 39 6.950 -3.537 -2.483 1.00 74.12 C ATOM 0 HA PRO A 39 7.386 -6.748 -2.825 1.00 20.50 H new ATOM 0 HB2 PRO A 39 8.894 -5.217 -4.588 1.00 32.45 H new ATOM 0 HB3 PRO A 39 7.151 -5.304 -4.744 1.00 32.45 H new ATOM 0 HG2 PRO A 39 8.832 -3.164 -3.454 1.00 62.05 H new ATOM 0 HG3 PRO A 39 7.439 -2.986 -4.503 1.00 62.05 H new ATOM 0 HD2 PRO A 39 7.229 -2.735 -1.800 1.00 74.12 H new ATOM 0 HD3 PRO A 39 5.911 -3.368 -2.765 1.00 74.12 H new