USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 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 :FLIP amide:sc= -0.853 F(o=-2.7,f=-0.84) USER MOD Set 1.2: A 21 ASN :FLIP amide:sc= 0.0126 X(o=-1.3,f=-0.84) USER MOD Single : A 13 ASN : amide:sc= -1.29 X(o=-1.3,f=-1) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc=-0.00698 USER MOD Single : A 38 MET CE :methyl 146:sc= -0.0699 (180deg=-1.77!) USER MOD ----------------------------------------------------------------- ATOM 127 N PRO A 7 -0.714 9.860 -0.237 1.00 40.41 N ATOM 128 CA PRO A 7 -0.794 8.660 0.602 1.00 31.11 C ATOM 129 C PRO A 7 0.522 7.892 0.643 1.00 63.53 C ATOM 130 O PRO A 7 1.456 8.174 -0.109 1.00 61.42 O ATOM 131 CB PRO A 7 -1.880 7.823 -0.079 1.00 4.31 C ATOM 132 CG PRO A 7 -1.866 8.269 -1.501 1.00 2.11 C ATOM 133 CD PRO A 7 -1.503 9.728 -1.473 1.00 34.23 C ATOM 0 HA PRO A 7 -1.013 8.904 1.642 1.00 31.11 H new ATOM 0 HB2 PRO A 7 -1.668 6.757 0.004 1.00 4.31 H new ATOM 0 HB3 PRO A 7 -2.855 7.991 0.379 1.00 4.31 H new ATOM 0 HG2 PRO A 7 -1.142 7.698 -2.082 1.00 2.11 H new ATOM 0 HG3 PRO A 7 -2.840 8.118 -1.967 1.00 2.11 H new ATOM 0 HD2 PRO A 7 -0.925 10.015 -2.351 1.00 34.23 H new ATOM 0 HD3 PRO A 7 -2.389 10.362 -1.454 1.00 34.23 H new ATOM 138 N PRO A 8 0.603 6.900 1.541 1.00 40.13 N ATOM 139 CA PRO A 8 1.801 6.071 1.700 1.00 41.14 C ATOM 140 C PRO A 8 2.028 5.144 0.510 1.00 72.33 C ATOM 141 O PRO A 8 3.130 5.073 -0.034 1.00 60.31 O ATOM 142 CB PRO A 8 1.505 5.257 2.962 1.00 14.42 C ATOM 143 CG PRO A 8 0.017 5.206 3.038 1.00 22.54 C ATOM 144 CD PRO A 8 -0.471 6.509 2.469 1.00 1.15 C ATOM 0 HA PRO A 8 2.707 6.674 1.767 1.00 41.14 H new ATOM 0 HB2 PRO A 8 1.933 4.257 2.898 1.00 14.42 H new ATOM 0 HB3 PRO A 8 1.931 5.729 3.847 1.00 14.42 H new ATOM 0 HG2 PRO A 8 -0.374 4.361 2.471 1.00 22.54 H new ATOM 0 HG3 PRO A 8 -0.317 5.080 4.068 1.00 22.54 H new ATOM 0 HD2 PRO A 8 -1.424 6.390 1.953 1.00 1.15 H new ATOM 0 HD3 PRO A 8 -0.621 7.257 3.248 1.00 1.15 H new ATOM 149 N CYS A 9 0.978 4.436 0.109 1.00 43.11 N ATOM 150 CA CYS A 9 1.061 3.514 -1.018 1.00 63.10 C ATOM 151 C CYS A 9 1.567 4.227 -2.268 1.00 43.13 C ATOM 152 O CYS A 9 2.138 3.604 -3.162 1.00 0.50 O ATOM 153 CB CYS A 9 -0.307 2.886 -1.292 1.00 43.43 C ATOM 154 SG CYS A 9 -0.241 1.116 -1.718 1.00 42.32 S ATOM 0 H CYS A 9 0.058 4.483 0.548 1.00 43.11 H new ATOM 0 HA CYS A 9 1.769 2.726 -0.760 1.00 63.10 H new ATOM 0 HB2 CYS A 9 -0.936 3.013 -0.411 1.00 43.43 H new ATOM 0 HB3 CYS A 9 -0.787 3.427 -2.107 1.00 43.43 H new ATOM 158 N GLU A 10 1.354 5.539 -2.323 1.00 10.03 N ATOM 159 CA GLU A 10 1.787 6.336 -3.464 1.00 63.33 C ATOM 160 C GLU A 10 3.272 6.671 -3.361 1.00 5.31 C ATOM 161 O GLU A 10 4.049 6.379 -4.268 1.00 62.34 O ATOM 162 CB GLU A 10 0.967 7.625 -3.555 1.00 5.15 C ATOM 163 CG GLU A 10 1.404 8.547 -4.680 1.00 24.30 C ATOM 164 CD GLU A 10 1.290 7.897 -6.044 1.00 55.35 C ATOM 165 OE1 GLU A 10 0.277 7.211 -6.293 1.00 23.12 O ATOM 166 OE2 GLU A 10 2.215 8.074 -6.865 1.00 64.11 O ATOM 0 H GLU A 10 0.884 6.071 -1.591 1.00 10.03 H new ATOM 0 HA GLU A 10 1.627 5.748 -4.367 1.00 63.33 H new ATOM 0 HB2 GLU A 10 -0.083 7.368 -3.694 1.00 5.15 H new ATOM 0 HB3 GLU A 10 1.041 8.160 -2.608 1.00 5.15 H new ATOM 0 HG2 GLU A 10 0.796 9.451 -4.661 1.00 24.30 H new ATOM 0 HG3 GLU A 10 2.437 8.854 -4.513 1.00 24.30 H new ATOM 171 N ASP A 11 3.657 7.287 -2.248 1.00 1.33 N ATOM 172 CA ASP A 11 5.048 7.662 -2.024 1.00 41.14 C ATOM 173 C ASP A 11 5.978 6.479 -2.279 1.00 1.52 C ATOM 174 O ASP A 11 6.884 6.555 -3.108 1.00 71.42 O ATOM 175 CB ASP A 11 5.238 8.177 -0.597 1.00 31.22 C ATOM 176 CG ASP A 11 4.316 9.337 -0.274 1.00 44.15 C ATOM 177 OD1 ASP A 11 4.121 10.202 -1.153 1.00 23.53 O ATOM 178 OD2 ASP A 11 3.792 9.381 0.858 1.00 30.11 O ATOM 0 H ASP A 11 3.025 7.537 -1.487 1.00 1.33 H new ATOM 0 HA ASP A 11 5.300 8.458 -2.725 1.00 41.14 H new ATOM 0 HB2 ASP A 11 5.056 7.365 0.107 1.00 31.22 H new ATOM 0 HB3 ASP A 11 6.273 8.490 -0.461 1.00 31.22 H new ATOM 182 N VAL A 12 5.747 5.386 -1.558 1.00 64.24 N ATOM 183 CA VAL A 12 6.562 4.187 -1.705 1.00 25.50 C ATOM 184 C VAL A 12 6.188 3.419 -2.967 1.00 41.00 C ATOM 185 O VAL A 12 6.914 2.525 -3.400 1.00 42.34 O ATOM 186 CB VAL A 12 6.416 3.255 -0.487 1.00 63.14 C ATOM 187 CG1 VAL A 12 6.718 4.007 0.800 1.00 24.45 C ATOM 188 CG2 VAL A 12 5.021 2.650 -0.445 1.00 54.01 C ATOM 0 H VAL A 12 5.002 5.307 -0.866 1.00 64.24 H new ATOM 0 HA VAL A 12 7.598 4.517 -1.778 1.00 25.50 H new ATOM 0 HB VAL A 12 7.137 2.444 -0.583 1.00 63.14 H new ATOM 0 HG11 VAL A 12 6.610 3.333 1.649 1.00 24.45 H new ATOM 0 HG12 VAL A 12 7.738 4.389 0.767 1.00 24.45 H new ATOM 0 HG13 VAL A 12 6.023 4.839 0.907 1.00 24.45 H new ATOM 0 HG21 VAL A 12 4.935 1.994 0.421 1.00 54.01 H new ATOM 0 HG22 VAL A 12 4.281 3.447 -0.372 1.00 54.01 H new ATOM 0 HG23 VAL A 12 4.846 2.075 -1.354 1.00 54.01 H new ATOM 198 N ASN A 13 5.050 3.774 -3.553 1.00 33.41 N ATOM 199 CA ASN A 13 4.578 3.117 -4.767 1.00 4.30 C ATOM 200 C ASN A 13 4.571 1.601 -4.598 1.00 73.34 C ATOM 201 O ASN A 13 5.033 0.868 -5.471 1.00 35.23 O ATOM 202 CB ASN A 13 5.458 3.506 -5.958 1.00 14.34 C ATOM 203 CG ASN A 13 5.322 4.972 -6.323 1.00 31.44 C ATOM 204 OD1 ASN A 13 4.402 5.360 -7.041 1.00 74.15 O ATOM 205 ND2 ASN A 13 6.241 5.792 -5.827 1.00 62.53 N ATOM 0 H ASN A 13 4.437 4.513 -3.208 1.00 33.41 H new ATOM 0 HA ASN A 13 3.557 3.448 -4.956 1.00 4.30 H new ATOM 0 HB2 ASN A 13 6.500 3.288 -5.723 1.00 14.34 H new ATOM 0 HB3 ASN A 13 5.191 2.894 -6.819 1.00 14.34 H new ATOM 0 HD21 ASN A 13 6.202 6.789 -6.037 1.00 62.53 H new ATOM 0 HD22 ASN A 13 6.986 5.425 -5.236 1.00 62.53 H new ATOM 211 N GLY A 14 4.044 1.138 -3.469 1.00 45.04 N ATOM 212 CA GLY A 14 3.987 -0.288 -3.206 1.00 71.03 C ATOM 213 C GLY A 14 2.957 -0.994 -4.066 1.00 32.14 C ATOM 214 O GLY A 14 2.263 -0.361 -4.860 1.00 40.03 O ATOM 0 H GLY A 14 3.655 1.725 -2.731 1.00 45.04 H new ATOM 0 HA2 GLY A 14 4.968 -0.727 -3.385 1.00 71.03 H new ATOM 0 HA3 GLY A 14 3.752 -0.452 -2.154 1.00 71.03 H new ATOM 218 N GLN A 15 2.860 -2.311 -3.907 1.00 22.25 N ATOM 219 CA GLN A 15 1.910 -3.104 -4.677 1.00 11.33 C ATOM 220 C GLN A 15 0.625 -3.332 -3.886 1.00 73.34 C ATOM 221 O GLN A 15 0.581 -3.111 -2.676 1.00 21.25 O ATOM 222 CB GLN A 15 2.530 -4.447 -5.064 1.00 52.41 C ATOM 223 CG GLN A 15 3.173 -4.446 -6.442 1.00 50.35 C ATOM 224 CD GLN A 15 2.471 -5.374 -7.414 1.00 31.33 C ATOM 225 OE1 GLN A 15 1.364 -5.091 -7.870 1.00 54.00 O ATOM 226 NE2 GLN A 15 3.116 -6.489 -7.737 1.00 72.31 N ATOM 0 H GLN A 15 3.427 -2.850 -3.253 1.00 22.25 H new ATOM 0 HA GLN A 15 1.664 -2.551 -5.584 1.00 11.33 H new ATOM 0 HB2 GLN A 15 3.281 -4.718 -4.322 1.00 52.41 H new ATOM 0 HB3 GLN A 15 1.759 -5.216 -5.033 1.00 52.41 H new ATOM 0 HG2 GLN A 15 3.164 -3.432 -6.842 1.00 50.35 H new ATOM 0 HG3 GLN A 15 4.218 -4.744 -6.352 1.00 50.35 H new ATOM 0 HE21 GLN A 15 4.033 -6.683 -7.334 1.00 72.31 H new ATOM 0 HE22 GLN A 15 2.695 -7.152 -8.388 1.00 72.31 H new ATOM 233 N CYS A 16 -0.418 -3.776 -4.578 1.00 53.24 N ATOM 234 CA CYS A 16 -1.705 -4.035 -3.942 1.00 70.21 C ATOM 235 C CYS A 16 -2.111 -5.497 -4.110 1.00 40.33 C ATOM 236 O CYS A 16 -2.447 -5.935 -5.209 1.00 40.34 O ATOM 237 CB CYS A 16 -2.783 -3.125 -4.535 1.00 44.04 C ATOM 238 SG CYS A 16 -2.516 -1.351 -4.213 1.00 61.34 S ATOM 0 H CYS A 16 -0.398 -3.964 -5.580 1.00 53.24 H new ATOM 0 HA CYS A 16 -1.605 -3.823 -2.877 1.00 70.21 H new ATOM 0 HB2 CYS A 16 -2.827 -3.286 -5.612 1.00 44.04 H new ATOM 0 HB3 CYS A 16 -3.752 -3.415 -4.130 1.00 44.04 H new ATOM 242 N GLN A 17 -2.074 -6.244 -3.011 1.00 53.54 N ATOM 243 CA GLN A 17 -2.439 -7.656 -3.036 1.00 43.32 C ATOM 244 C GLN A 17 -3.172 -8.052 -1.760 1.00 64.30 C ATOM 245 O GLN A 17 -3.130 -7.351 -0.748 1.00 31.11 O ATOM 246 CB GLN A 17 -1.190 -8.522 -3.213 1.00 53.12 C ATOM 247 CG GLN A 17 0.095 -7.720 -3.336 1.00 53.34 C ATOM 248 CD GLN A 17 1.264 -8.560 -3.814 1.00 12.15 C ATOM 249 OE1 GLN A 17 1.698 -9.497 -2.978 1.00 33.13 O flip ATOM 250 NE2 GLN A 17 1.770 -8.369 -4.919 1.00 63.32 N flip ATOM 0 H GLN A 17 -1.795 -5.896 -2.094 1.00 53.54 H new ATOM 0 HA GLN A 17 -3.108 -7.819 -3.881 1.00 43.32 H new ATOM 0 HB2 GLN A 17 -1.105 -9.200 -2.364 1.00 53.12 H new ATOM 0 HB3 GLN A 17 -1.310 -9.139 -4.103 1.00 53.12 H new ATOM 0 HG2 GLN A 17 -0.062 -6.894 -4.030 1.00 53.34 H new ATOM 0 HG3 GLN A 17 0.339 -7.282 -2.368 1.00 53.34 H new ATOM 0 HE21 GLN A 17 1.404 -7.638 -5.528 1.00 63.32 H new ATOM 0 HE22 GLN A 17 2.556 -8.942 -5.226 1.00 63.32 H new ATOM 257 N PRO A 18 -3.859 -9.203 -1.804 1.00 73.24 N ATOM 258 CA PRO A 18 -4.615 -9.718 -0.659 1.00 34.51 C ATOM 259 C PRO A 18 -3.705 -10.193 0.470 1.00 22.42 C ATOM 260 O PRO A 18 -2.489 -10.010 0.418 1.00 54.40 O ATOM 261 CB PRO A 18 -5.393 -10.897 -1.249 1.00 54.21 C ATOM 262 CG PRO A 18 -4.586 -11.335 -2.422 1.00 41.10 C ATOM 263 CD PRO A 18 -3.952 -10.090 -2.976 1.00 43.14 C ATOM 0 HA PRO A 18 -5.249 -8.952 -0.211 1.00 34.51 H new ATOM 0 HB2 PRO A 18 -5.504 -11.702 -0.522 1.00 54.21 H new ATOM 0 HB3 PRO A 18 -6.397 -10.598 -1.549 1.00 54.21 H new ATOM 0 HG2 PRO A 18 -3.828 -12.060 -2.125 1.00 41.10 H new ATOM 0 HG3 PRO A 18 -5.215 -11.819 -3.170 1.00 41.10 H new ATOM 0 HD2 PRO A 18 -2.970 -10.295 -3.403 1.00 43.14 H new ATOM 0 HD3 PRO A 18 -4.558 -9.648 -3.767 1.00 43.14 H new ATOM 268 N ARG A 19 -4.302 -10.802 1.489 1.00 44.55 N ATOM 269 CA ARG A 19 -3.546 -11.301 2.631 1.00 62.51 C ATOM 270 C ARG A 19 -3.162 -12.764 2.431 1.00 52.22 C ATOM 271 O ARG A 19 -3.210 -13.561 3.367 1.00 30.45 O ATOM 272 CB ARG A 19 -4.359 -11.146 3.916 1.00 61.11 C ATOM 273 CG ARG A 19 -5.631 -11.978 3.935 1.00 3.13 C ATOM 274 CD ARG A 19 -6.858 -11.113 4.176 1.00 52.50 C ATOM 275 NE ARG A 19 -8.034 -11.622 3.474 1.00 21.30 N ATOM 276 CZ ARG A 19 -9.279 -11.266 3.769 1.00 24.44 C ATOM 277 NH1 ARG A 19 -9.509 -10.401 4.749 1.00 3.01 N ATOM 278 NH2 ARG A 19 -10.295 -11.773 3.086 1.00 3.02 N ATOM 0 H ARG A 19 -5.308 -10.962 1.547 1.00 44.55 H new ATOM 0 HA ARG A 19 -2.633 -10.712 2.715 1.00 62.51 H new ATOM 0 HB2 ARG A 19 -3.737 -11.428 4.766 1.00 61.11 H new ATOM 0 HB3 ARG A 19 -4.620 -10.096 4.047 1.00 61.11 H new ATOM 0 HG2 ARG A 19 -5.737 -12.505 2.987 1.00 3.13 H new ATOM 0 HG3 ARG A 19 -5.560 -12.736 4.715 1.00 3.13 H new ATOM 0 HD2 ARG A 19 -7.065 -11.068 5.245 1.00 52.50 H new ATOM 0 HD3 ARG A 19 -6.653 -10.094 3.848 1.00 52.50 H new ATOM 0 HE ARG A 19 -7.891 -12.288 2.715 1.00 21.30 H new ATOM 0 HH11 ARG A 19 -8.729 -10.009 5.277 1.00 3.01 H new ATOM 0 HH12 ARG A 19 -10.466 -10.128 4.975 1.00 3.01 H new ATOM 0 HH21 ARG A 19 -10.122 -12.438 2.332 1.00 3.02 H new ATOM 0 HH22 ARG A 19 -11.250 -11.498 3.314 1.00 3.02 H new ATOM 289 N GLY A 20 -2.784 -13.111 1.205 1.00 41.24 N ATOM 290 CA GLY A 20 -2.400 -14.477 0.904 1.00 33.31 C ATOM 291 C GLY A 20 -1.115 -14.556 0.105 1.00 73.13 C ATOM 292 O GLY A 20 -0.965 -15.417 -0.761 1.00 14.04 O ATOM 0 H GLY A 20 -2.737 -12.469 0.414 1.00 41.24 H new ATOM 0 HA2 GLY A 20 -2.280 -15.031 1.835 1.00 33.31 H new ATOM 0 HA3 GLY A 20 -3.201 -14.962 0.346 1.00 33.31 H new ATOM 296 N ASN A 21 -0.183 -13.653 0.393 1.00 4.52 N ATOM 297 CA ASN A 21 1.095 -13.622 -0.307 1.00 63.00 C ATOM 298 C ASN A 21 2.235 -13.299 0.655 1.00 24.21 C ATOM 299 O ASN A 21 2.039 -12.685 1.705 1.00 12.04 O ATOM 300 CB ASN A 21 1.058 -12.590 -1.435 1.00 52.10 C ATOM 301 CG ASN A 21 0.045 -11.491 -1.180 1.00 74.44 C ATOM 302 OD1 ASN A 21 -1.154 -11.653 -1.730 1.00 3.51 O flip ATOM 303 ND2 ASN A 21 0.336 -10.509 -0.498 1.00 21.23 N flip ATOM 0 H ASN A 21 -0.290 -12.933 1.107 1.00 4.52 H new ATOM 0 HA ASN A 21 1.271 -14.610 -0.733 1.00 63.00 H new ATOM 0 HB2 ASN A 21 2.048 -12.148 -1.552 1.00 52.10 H new ATOM 0 HB3 ASN A 21 0.819 -13.090 -2.374 1.00 52.10 H new ATOM 0 HD21 ASN A 21 1.269 -10.426 -0.095 1.00 21.23 H new ATOM 0 HD22 ASN A 21 -0.356 -9.778 -0.336 1.00 21.23 H new ATOM 309 N PRO A 22 3.455 -13.719 0.290 1.00 41.31 N ATOM 310 CA PRO A 22 4.650 -13.484 1.106 1.00 12.31 C ATOM 311 C PRO A 22 5.057 -12.014 1.130 1.00 32.31 C ATOM 312 O PRO A 22 5.848 -11.592 1.973 1.00 30.44 O ATOM 313 CB PRO A 22 5.725 -14.324 0.411 1.00 70.12 C ATOM 314 CG PRO A 22 5.265 -14.433 -1.003 1.00 72.34 C ATOM 315 CD PRO A 22 3.761 -14.454 -0.949 1.00 21.25 C ATOM 0 HA PRO A 22 4.489 -13.751 2.150 1.00 12.31 H new ATOM 0 HB2 PRO A 22 6.703 -13.846 0.474 1.00 70.12 H new ATOM 0 HB3 PRO A 22 5.820 -15.307 0.873 1.00 70.12 H new ATOM 0 HG2 PRO A 22 5.623 -13.591 -1.596 1.00 72.34 H new ATOM 0 HG3 PRO A 22 5.651 -15.339 -1.470 1.00 72.34 H new ATOM 0 HD2 PRO A 22 3.321 -13.972 -1.822 1.00 21.25 H new ATOM 0 HD3 PRO A 22 3.374 -15.473 -0.918 1.00 21.25 H new ATOM 320 N CYS A 23 4.509 -11.239 0.200 1.00 4.51 N ATOM 321 CA CYS A 23 4.814 -9.815 0.115 1.00 53.14 C ATOM 322 C CYS A 23 4.637 -9.138 1.470 1.00 34.05 C ATOM 323 O CYS A 23 3.728 -9.475 2.231 1.00 64.43 O ATOM 324 CB CYS A 23 3.915 -9.141 -0.925 1.00 35.54 C ATOM 325 SG CYS A 23 4.578 -7.575 -1.576 1.00 2.41 S ATOM 0 H CYS A 23 3.852 -11.573 -0.505 1.00 4.51 H new ATOM 0 HA CYS A 23 5.855 -9.710 -0.190 1.00 53.14 H new ATOM 0 HB2 CYS A 23 3.758 -9.830 -1.755 1.00 35.54 H new ATOM 0 HB3 CYS A 23 2.939 -8.952 -0.478 1.00 35.54 H new ATOM 329 N LEU A 24 5.511 -8.184 1.767 1.00 45.13 N ATOM 330 CA LEU A 24 5.453 -7.459 3.031 1.00 21.24 C ATOM 331 C LEU A 24 4.143 -6.687 3.156 1.00 71.45 C ATOM 332 O LEU A 24 3.284 -6.756 2.277 1.00 65.12 O ATOM 333 CB LEU A 24 6.637 -6.497 3.145 1.00 22.24 C ATOM 334 CG LEU A 24 7.665 -6.825 4.231 1.00 53.25 C ATOM 335 CD1 LEU A 24 8.799 -5.812 4.215 1.00 54.10 C ATOM 336 CD2 LEU A 24 7.001 -6.863 5.599 1.00 52.23 C ATOM 0 H LEU A 24 6.269 -7.894 1.149 1.00 45.13 H new ATOM 0 HA LEU A 24 5.504 -8.186 3.841 1.00 21.24 H new ATOM 0 HB2 LEU A 24 7.150 -6.468 2.184 1.00 22.24 H new ATOM 0 HB3 LEU A 24 6.249 -5.495 3.330 1.00 22.24 H new ATOM 0 HG LEU A 24 8.082 -7.810 4.024 1.00 53.25 H new ATOM 0 HD11 LEU A 24 9.520 -6.061 4.993 1.00 54.10 H new ATOM 0 HD12 LEU A 24 9.292 -5.833 3.243 1.00 54.10 H new ATOM 0 HD13 LEU A 24 8.399 -4.815 4.397 1.00 54.10 H new ATOM 0 HD21 LEU A 24 7.746 -7.098 6.359 1.00 52.23 H new ATOM 0 HD22 LEU A 24 6.556 -5.892 5.815 1.00 52.23 H new ATOM 0 HD23 LEU A 24 6.224 -7.627 5.605 1.00 52.23 H new ATOM 347 N ARG A 25 3.998 -5.950 4.253 1.00 21.20 N ATOM 348 CA ARG A 25 2.795 -5.164 4.492 1.00 55.45 C ATOM 349 C ARG A 25 3.136 -3.689 4.685 1.00 31.23 C ATOM 350 O ARG A 25 4.251 -3.348 5.083 1.00 4.15 O ATOM 351 CB ARG A 25 2.050 -5.691 5.721 1.00 71.53 C ATOM 352 CG ARG A 25 2.812 -5.500 7.021 1.00 22.33 C ATOM 353 CD ARG A 25 3.840 -6.602 7.232 1.00 44.30 C ATOM 354 NE ARG A 25 3.509 -7.447 8.375 1.00 54.40 N ATOM 355 CZ ARG A 25 3.667 -7.072 9.639 1.00 22.22 C ATOM 356 NH1 ARG A 25 4.150 -5.870 9.921 1.00 43.23 N ATOM 357 NH2 ARG A 25 3.343 -7.900 10.625 1.00 5.22 N ATOM 0 H ARG A 25 4.700 -5.881 4.990 1.00 21.20 H new ATOM 0 HA ARG A 25 2.152 -5.258 3.617 1.00 55.45 H new ATOM 0 HB2 ARG A 25 1.087 -5.186 5.796 1.00 71.53 H new ATOM 0 HB3 ARG A 25 1.843 -6.752 5.583 1.00 71.53 H new ATOM 0 HG2 ARG A 25 3.312 -4.531 7.012 1.00 22.33 H new ATOM 0 HG3 ARG A 25 2.112 -5.489 7.856 1.00 22.33 H new ATOM 0 HD2 ARG A 25 3.903 -7.216 6.334 1.00 44.30 H new ATOM 0 HD3 ARG A 25 4.823 -6.156 7.383 1.00 44.30 H new ATOM 0 HE ARG A 25 3.135 -8.378 8.193 1.00 54.40 H new ATOM 0 HH11 ARG A 25 4.401 -5.231 9.166 1.00 43.23 H new ATOM 0 HH12 ARG A 25 4.271 -5.584 10.893 1.00 43.23 H new ATOM 0 HH21 ARG A 25 2.972 -8.826 10.412 1.00 5.22 H new ATOM 0 HH22 ARG A 25 3.465 -7.610 11.595 1.00 5.22 H new ATOM 368 N LEU A 26 2.173 -2.822 4.401 1.00 73.31 N ATOM 369 CA LEU A 26 2.372 -1.383 4.543 1.00 20.34 C ATOM 370 C LEU A 26 1.184 -0.737 5.250 1.00 62.43 C ATOM 371 O LEU A 26 1.264 -0.394 6.431 1.00 72.53 O ATOM 372 CB LEU A 26 2.575 -0.739 3.172 1.00 64.22 C ATOM 373 CG LEU A 26 4.016 -0.688 2.662 1.00 3.02 C ATOM 374 CD1 LEU A 26 4.082 -1.108 1.202 1.00 55.31 C ATOM 375 CD2 LEU A 26 4.596 0.708 2.842 1.00 72.50 C ATOM 0 H LEU A 26 1.246 -3.089 4.071 1.00 73.31 H new ATOM 0 HA LEU A 26 3.264 -1.222 5.149 1.00 20.34 H new ATOM 0 HB2 LEU A 26 1.972 -1.282 2.444 1.00 64.22 H new ATOM 0 HB3 LEU A 26 2.188 0.279 3.210 1.00 64.22 H new ATOM 0 HG LEU A 26 4.612 -1.388 3.248 1.00 3.02 H new ATOM 0 HD11 LEU A 26 5.115 -1.065 0.857 1.00 55.31 H new ATOM 0 HD12 LEU A 26 3.707 -2.126 1.099 1.00 55.31 H new ATOM 0 HD13 LEU A 26 3.471 -0.434 0.602 1.00 55.31 H new ATOM 0 HD21 LEU A 26 5.622 0.726 2.474 1.00 72.50 H new ATOM 0 HD22 LEU A 26 3.997 1.426 2.282 1.00 72.50 H new ATOM 0 HD23 LEU A 26 4.585 0.973 3.899 1.00 72.50 H new ATOM 386 N ARG A 27 0.086 -0.574 4.521 1.00 71.14 N ATOM 387 CA ARG A 27 -1.118 0.030 5.079 1.00 54.11 C ATOM 388 C ARG A 27 -2.346 -0.347 4.256 1.00 51.22 C ATOM 389 O ARG A 27 -2.253 -1.109 3.295 1.00 22.31 O ATOM 390 CB ARG A 27 -0.974 1.552 5.130 1.00 20.24 C ATOM 391 CG ARG A 27 -0.262 2.055 6.377 1.00 73.14 C ATOM 392 CD ARG A 27 1.167 2.475 6.070 1.00 14.00 C ATOM 393 NE ARG A 27 2.008 2.467 7.264 1.00 10.41 N ATOM 394 CZ ARG A 27 3.279 2.850 7.270 1.00 41.02 C ATOM 395 NH1 ARG A 27 3.853 3.272 6.152 1.00 32.11 N ATOM 396 NH2 ARG A 27 3.979 2.815 8.398 1.00 72.23 N ATOM 0 H ARG A 27 0.005 -0.851 3.543 1.00 71.14 H new ATOM 0 HA ARG A 27 -1.249 -0.350 6.092 1.00 54.11 H new ATOM 0 HB2 ARG A 27 -0.426 1.886 4.249 1.00 20.24 H new ATOM 0 HB3 ARG A 27 -1.965 2.004 5.080 1.00 20.24 H new ATOM 0 HG2 ARG A 27 -0.809 2.900 6.794 1.00 73.14 H new ATOM 0 HG3 ARG A 27 -0.258 1.272 7.136 1.00 73.14 H new ATOM 0 HD2 ARG A 27 1.590 1.802 5.324 1.00 14.00 H new ATOM 0 HD3 ARG A 27 1.166 3.474 5.634 1.00 14.00 H new ATOM 0 HE ARG A 27 1.596 2.150 8.142 1.00 10.41 H new ATOM 0 HH11 ARG A 27 3.318 3.303 5.284 1.00 32.11 H new ATOM 0 HH12 ARG A 27 4.830 3.566 6.160 1.00 32.11 H new ATOM 0 HH21 ARG A 27 3.540 2.494 9.261 1.00 72.23 H new ATOM 0 HH22 ARG A 27 4.956 3.109 8.402 1.00 72.23 H new ATOM 407 N GLY A 28 -3.500 0.192 4.641 1.00 65.11 N ATOM 408 CA GLY A 28 -4.730 -0.099 3.931 1.00 73.25 C ATOM 409 C GLY A 28 -5.028 0.917 2.845 1.00 21.52 C ATOM 410 O GLY A 28 -6.133 0.952 2.305 1.00 12.21 O ATOM 0 H GLY A 28 -3.603 0.826 5.433 1.00 65.11 H new ATOM 0 HA2 GLY A 28 -4.663 -1.092 3.487 1.00 73.25 H new ATOM 0 HA3 GLY A 28 -5.558 -0.122 4.640 1.00 73.25 H new ATOM 414 N ALA A 29 -4.040 1.746 2.527 1.00 64.34 N ATOM 415 CA ALA A 29 -4.201 2.767 1.499 1.00 52.10 C ATOM 416 C ALA A 29 -4.743 2.166 0.208 1.00 12.21 C ATOM 417 O ALA A 29 -5.571 2.772 -0.473 1.00 30.42 O ATOM 418 CB ALA A 29 -2.876 3.470 1.241 1.00 22.15 C ATOM 0 H ALA A 29 -3.120 1.731 2.966 1.00 64.34 H new ATOM 0 HA ALA A 29 -4.924 3.499 1.859 1.00 52.10 H new ATOM 0 HB1 ALA A 29 -3.011 4.230 0.471 1.00 22.15 H new ATOM 0 HB2 ALA A 29 -2.530 3.942 2.160 1.00 22.15 H new ATOM 0 HB3 ALA A 29 -2.137 2.742 0.906 1.00 22.15 H new ATOM 424 N CYS A 30 -4.271 0.968 -0.126 1.00 11.53 N ATOM 425 CA CYS A 30 -4.707 0.284 -1.337 1.00 2.41 C ATOM 426 C CYS A 30 -6.230 0.196 -1.393 1.00 14.51 C ATOM 427 O CYS A 30 -6.924 0.374 -0.393 1.00 40.32 O ATOM 428 CB CYS A 30 -4.102 -1.120 -1.401 1.00 41.12 C ATOM 429 SG CYS A 30 -2.517 -1.204 -2.295 1.00 13.12 S ATOM 0 H CYS A 30 -3.586 0.452 0.426 1.00 11.53 H new ATOM 0 HA CYS A 30 -4.361 0.861 -2.195 1.00 2.41 H new ATOM 0 HB2 CYS A 30 -3.954 -1.487 -0.385 1.00 41.12 H new ATOM 0 HB3 CYS A 30 -4.815 -1.790 -1.882 1.00 41.12 H new ATOM 433 N PRO A 31 -6.762 -0.088 -2.592 1.00 44.51 N ATOM 434 CA PRO A 31 -8.207 -0.207 -2.808 1.00 52.31 C ATOM 435 C PRO A 31 -8.792 -1.449 -2.146 1.00 35.03 C ATOM 436 O PRO A 31 -8.075 -2.414 -1.871 1.00 42.40 O ATOM 437 CB PRO A 31 -8.331 -0.304 -4.330 1.00 43.44 C ATOM 438 CG PRO A 31 -7.022 -0.853 -4.783 1.00 31.10 C ATOM 439 CD PRO A 31 -5.994 -0.313 -3.827 1.00 35.42 C ATOM 0 HA PRO A 31 -8.754 0.630 -2.374 1.00 52.31 H new ATOM 0 HB2 PRO A 31 -9.155 -0.956 -4.619 1.00 43.44 H new ATOM 0 HB3 PRO A 31 -8.526 0.672 -4.774 1.00 43.44 H new ATOM 0 HG2 PRO A 31 -7.031 -1.943 -4.772 1.00 31.10 H new ATOM 0 HG3 PRO A 31 -6.803 -0.546 -5.806 1.00 31.10 H new ATOM 0 HD2 PRO A 31 -5.180 -1.021 -3.671 1.00 35.42 H new ATOM 0 HD3 PRO A 31 -5.547 0.610 -4.196 1.00 35.42 H new ATOM 444 N ARG A 32 -10.096 -1.422 -1.893 1.00 12.41 N ATOM 445 CA ARG A 32 -10.775 -2.547 -1.263 1.00 11.25 C ATOM 446 C ARG A 32 -10.457 -3.851 -1.987 1.00 52.10 C ATOM 447 O ARG A 32 -10.251 -3.865 -3.200 1.00 43.25 O ATOM 448 CB ARG A 32 -12.289 -2.315 -1.250 1.00 65.25 C ATOM 449 CG ARG A 32 -12.689 -0.934 -0.756 1.00 64.42 C ATOM 450 CD ARG A 32 -13.054 -0.014 -1.910 1.00 40.13 C ATOM 451 NE ARG A 32 -14.441 -0.190 -2.332 1.00 40.23 N ATOM 452 CZ ARG A 32 -15.048 0.601 -3.212 1.00 21.45 C ATOM 453 NH1 ARG A 32 -14.392 1.613 -3.759 1.00 43.55 N ATOM 454 NH2 ARG A 32 -16.313 0.375 -3.545 1.00 64.44 N ATOM 0 H ARG A 32 -10.703 -0.633 -2.115 1.00 12.41 H new ATOM 0 HA ARG A 32 -10.416 -2.625 -0.237 1.00 11.25 H new ATOM 0 HB2 ARG A 32 -12.679 -2.458 -2.258 1.00 65.25 H new ATOM 0 HB3 ARG A 32 -12.758 -3.068 -0.617 1.00 65.25 H new ATOM 0 HG2 ARG A 32 -13.537 -1.021 -0.076 1.00 64.42 H new ATOM 0 HG3 ARG A 32 -11.868 -0.498 -0.187 1.00 64.42 H new ATOM 0 HD2 ARG A 32 -12.894 1.022 -1.612 1.00 40.13 H new ATOM 0 HD3 ARG A 32 -12.391 -0.209 -2.753 1.00 40.13 H new ATOM 0 HE ARG A 32 -14.973 -0.962 -1.930 1.00 40.23 H new ATOM 0 HH11 ARG A 32 -13.419 1.787 -3.506 1.00 43.55 H new ATOM 0 HH12 ARG A 32 -14.859 2.219 -4.434 1.00 43.55 H new ATOM 0 HH21 ARG A 32 -16.819 -0.405 -3.126 1.00 64.44 H new ATOM 0 HH22 ARG A 32 -16.779 0.982 -4.220 1.00 64.44 H new ATOM 465 N GLY A 33 -10.416 -4.946 -1.234 1.00 21.20 N ATOM 466 CA GLY A 33 -10.120 -6.239 -1.821 1.00 34.21 C ATOM 467 C GLY A 33 -8.636 -6.547 -1.828 1.00 71.22 C ATOM 468 O GLY A 33 -8.234 -7.695 -2.021 1.00 62.32 O ATOM 0 H GLY A 33 -10.583 -4.960 -0.228 1.00 21.20 H new ATOM 0 HA2 GLY A 33 -10.646 -7.015 -1.266 1.00 34.21 H new ATOM 0 HA3 GLY A 33 -10.498 -6.266 -2.843 1.00 34.21 H new ATOM 472 N SER A 34 -7.819 -5.520 -1.621 1.00 25.25 N ATOM 473 CA SER A 34 -6.370 -5.685 -1.610 1.00 61.51 C ATOM 474 C SER A 34 -5.728 -4.780 -0.563 1.00 23.02 C ATOM 475 O SER A 34 -6.382 -3.902 0.000 1.00 63.31 O ATOM 476 CB SER A 34 -5.790 -5.377 -2.992 1.00 61.10 C ATOM 477 OG SER A 34 -6.542 -6.008 -4.013 1.00 70.20 O ATOM 0 H SER A 34 -8.136 -4.564 -1.458 1.00 25.25 H new ATOM 0 HA SER A 34 -6.149 -6.721 -1.354 1.00 61.51 H new ATOM 0 HB2 SER A 34 -5.783 -4.299 -3.155 1.00 61.10 H new ATOM 0 HB3 SER A 34 -4.754 -5.713 -3.038 1.00 61.10 H new ATOM 0 HG SER A 34 -6.152 -5.794 -4.886 1.00 70.20 H new ATOM 482 N ARG A 35 -4.442 -5.000 -0.308 1.00 3.13 N ATOM 483 CA ARG A 35 -3.711 -4.206 0.673 1.00 54.32 C ATOM 484 C ARG A 35 -2.331 -3.827 0.143 1.00 23.13 C ATOM 485 O ARG A 35 -1.773 -4.513 -0.713 1.00 35.33 O ATOM 486 CB ARG A 35 -3.571 -4.980 1.984 1.00 5.12 C ATOM 487 CG ARG A 35 -2.693 -6.214 1.874 1.00 34.10 C ATOM 488 CD ARG A 35 -1.716 -6.310 3.037 1.00 41.42 C ATOM 489 NE ARG A 35 -2.403 -6.462 4.317 1.00 42.45 N ATOM 490 CZ ARG A 35 -1.823 -6.950 5.407 1.00 53.24 C ATOM 491 NH1 ARG A 35 -0.556 -7.333 5.373 1.00 71.50 N ATOM 492 NH2 ARG A 35 -2.514 -7.057 6.536 1.00 53.04 N ATOM 0 H ARG A 35 -3.885 -5.721 -0.767 1.00 3.13 H new ATOM 0 HA ARG A 35 -4.275 -3.292 0.858 1.00 54.32 H new ATOM 0 HB2 ARG A 35 -3.157 -4.317 2.744 1.00 5.12 H new ATOM 0 HB3 ARG A 35 -4.562 -5.279 2.326 1.00 5.12 H new ATOM 0 HG2 ARG A 35 -3.319 -7.106 1.849 1.00 34.10 H new ATOM 0 HG3 ARG A 35 -2.140 -6.186 0.935 1.00 34.10 H new ATOM 0 HD2 ARG A 35 -1.048 -7.157 2.881 1.00 41.42 H new ATOM 0 HD3 ARG A 35 -1.094 -5.415 3.063 1.00 41.42 H new ATOM 0 HE ARG A 35 -3.381 -6.178 4.377 1.00 42.45 H new ATOM 0 HH11 ARG A 35 -0.022 -7.254 4.507 1.00 71.50 H new ATOM 0 HH12 ARG A 35 -0.114 -7.707 6.212 1.00 71.50 H new ATOM 0 HH21 ARG A 35 -3.491 -6.764 6.566 1.00 53.04 H new ATOM 0 HH22 ARG A 35 -2.068 -7.432 7.373 1.00 53.04 H new ATOM 503 N CYS A 36 -1.787 -2.730 0.659 1.00 64.21 N ATOM 504 CA CYS A 36 -0.473 -2.258 0.240 1.00 32.02 C ATOM 505 C CYS A 36 0.628 -3.173 0.767 1.00 74.23 C ATOM 506 O CYS A 36 0.871 -3.241 1.972 1.00 75.32 O ATOM 507 CB CYS A 36 -0.241 -0.828 0.731 1.00 31.22 C ATOM 508 SG CYS A 36 0.839 0.164 -0.350 1.00 63.24 S ATOM 0 H CYS A 36 -2.236 -2.151 1.368 1.00 64.21 H new ATOM 0 HA CYS A 36 -0.441 -2.271 -0.849 1.00 32.02 H new ATOM 0 HB2 CYS A 36 -1.204 -0.326 0.823 1.00 31.22 H new ATOM 0 HB3 CYS A 36 0.196 -0.864 1.729 1.00 31.22 H new ATOM 512 N CYS A 37 1.292 -3.876 -0.146 1.00 35.34 N ATOM 513 CA CYS A 37 2.367 -4.790 0.225 1.00 42.23 C ATOM 514 C CYS A 37 3.723 -4.231 -0.197 1.00 22.20 C ATOM 515 O CYS A 37 3.838 -3.562 -1.223 1.00 42.41 O ATOM 516 CB CYS A 37 2.145 -6.160 -0.416 1.00 44.25 C ATOM 517 SG CYS A 37 2.930 -6.353 -2.049 1.00 0.32 S ATOM 0 H CYS A 37 1.104 -3.830 -1.148 1.00 35.34 H new ATOM 0 HA CYS A 37 2.360 -4.900 1.309 1.00 42.23 H new ATOM 0 HB2 CYS A 37 2.530 -6.929 0.254 1.00 44.25 H new ATOM 0 HB3 CYS A 37 1.074 -6.333 -0.517 1.00 44.25 H new ATOM 521 N MET A 38 4.748 -4.515 0.601 1.00 45.43 N ATOM 522 CA MET A 38 6.096 -4.043 0.309 1.00 5.22 C ATOM 523 C MET A 38 6.888 -5.100 -0.455 1.00 44.41 C ATOM 524 O MET A 38 6.940 -6.268 -0.072 1.00 33.11 O ATOM 525 CB MET A 38 6.825 -3.680 1.605 1.00 55.14 C ATOM 526 CG MET A 38 7.675 -2.426 1.494 1.00 41.24 C ATOM 527 SD MET A 38 7.368 -1.258 2.834 1.00 22.41 S ATOM 528 CE MET A 38 8.281 -2.029 4.168 1.00 62.10 C ATOM 0 H MET A 38 4.670 -5.069 1.454 1.00 45.43 H new ATOM 0 HA MET A 38 6.015 -3.153 -0.315 1.00 5.22 H new ATOM 0 HB2 MET A 38 6.091 -3.542 2.399 1.00 55.14 H new ATOM 0 HB3 MET A 38 7.461 -4.515 1.901 1.00 55.14 H new ATOM 0 HG2 MET A 38 8.729 -2.705 1.494 1.00 41.24 H new ATOM 0 HG3 MET A 38 7.474 -1.939 0.540 1.00 41.24 H new ATOM 0 HE1 MET A 38 8.705 -1.258 4.812 1.00 62.10 H new ATOM 0 HE2 MET A 38 7.610 -2.660 4.751 1.00 62.10 H new ATOM 0 HE3 MET A 38 9.084 -2.639 3.754 1.00 62.10 H new ATOM 536 N PRO A 39 7.521 -4.680 -1.560 1.00 21.41 N ATOM 537 CA PRO A 39 8.323 -5.576 -2.401 1.00 41.55 C ATOM 538 C PRO A 39 9.610 -6.018 -1.713 1.00 1.24 C ATOM 539 O PRO A 39 9.876 -5.645 -0.571 1.00 3.05 O ATOM 540 CB PRO A 39 8.640 -4.718 -3.629 1.00 13.31 C ATOM 541 CG PRO A 39 8.566 -3.313 -3.141 1.00 11.51 C ATOM 542 CD PRO A 39 7.504 -3.302 -2.076 1.00 24.20 C ATOM 0 HA PRO A 39 7.794 -6.500 -2.634 1.00 41.55 H new ATOM 0 HB2 PRO A 39 9.629 -4.947 -4.027 1.00 13.31 H new ATOM 0 HB3 PRO A 39 7.924 -4.896 -4.432 1.00 13.31 H new ATOM 0 HG2 PRO A 39 9.526 -2.988 -2.739 1.00 11.51 H new ATOM 0 HG3 PRO A 39 8.313 -2.631 -3.952 1.00 11.51 H new ATOM 0 HD2 PRO A 39 7.728 -2.577 -1.293 1.00 24.20 H new ATOM 0 HD3 PRO A 39 6.528 -3.038 -2.485 1.00 24.20 H new