USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 3 CYS SG : rot -84:sc= -19.7! USER MOD Set 1.2: A 8 CYS SG : rot -165:sc= -19! USER MOD Set 1.3: A 22 CYS SG : rot -87:sc= -22.8! USER MOD Set 1.4: A 27 CYS SG : rot -149:sc= -20.2! USER MOD Single : A 1 PHE N :NH3+ -159:sc= 0.803 (180deg=0.234) USER MOD Single : A 2 SER OG : rot 39:sc= 0.834 USER MOD Single : A 5 HIS : no HD1:sc= -0.618 K(o=-0.62,f=-0.047) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.213) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0995 K(o=-0.099,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.456 -1.335 1.058 1.00 64.55 N ATOM 2 CA PHE A 1 2.059 -1.119 -0.329 1.00 3.12 C ATOM 3 C PHE A 1 2.432 -2.319 -1.195 1.00 51.40 C ATOM 4 O PHE A 1 2.973 -3.309 -0.703 1.00 50.22 O ATOM 5 CB PHE A 1 2.720 0.147 -0.879 1.00 61.41 C ATOM 6 CG PHE A 1 4.213 0.039 -1.001 1.00 62.42 C ATOM 7 CD1 PHE A 1 5.021 0.121 0.121 1.00 2.03 C ATOM 8 CD2 PHE A 1 4.809 -0.145 -2.239 1.00 12.32 C ATOM 9 CE1 PHE A 1 6.396 0.022 0.012 1.00 35.45 C ATOM 10 CE2 PHE A 1 6.182 -0.245 -2.354 1.00 24.23 C ATOM 11 CZ PHE A 1 6.977 -0.161 -1.227 1.00 12.31 C ATOM 0 H1 PHE A 1 1.903 -0.710 1.679 1.00 64.55 H new ATOM 0 H2 PHE A 1 2.280 -2.326 1.319 1.00 64.55 H new ATOM 0 H3 PHE A 1 3.468 -1.123 1.166 1.00 64.55 H new ATOM 0 HA PHE A 1 0.976 -0.997 -0.356 1.00 3.12 H new ATOM 0 HB2 PHE A 1 2.299 0.371 -1.859 1.00 61.41 H new ATOM 0 HB3 PHE A 1 2.476 0.987 -0.228 1.00 61.41 H new ATOM 0 HD1 PHE A 1 4.572 0.264 1.093 1.00 2.03 H new ATOM 0 HD2 PHE A 1 4.193 -0.211 -3.124 1.00 12.32 H new ATOM 0 HE1 PHE A 1 7.015 0.088 0.895 1.00 35.45 H new ATOM 0 HE2 PHE A 1 6.634 -0.389 -3.324 1.00 24.23 H new ATOM 0 HZ PHE A 1 8.051 -0.238 -1.315 1.00 12.31 H new ATOM 21 N SER A 2 2.137 -2.222 -2.488 1.00 4.24 N ATOM 22 CA SER A 2 2.437 -3.300 -3.423 1.00 31.04 C ATOM 23 C SER A 2 2.357 -2.807 -4.864 1.00 43.31 C ATOM 24 O SER A 2 1.329 -2.289 -5.300 1.00 14.55 O ATOM 25 CB SER A 2 1.468 -4.466 -3.216 1.00 64.24 C ATOM 26 OG SER A 2 1.982 -5.396 -2.278 1.00 51.22 O ATOM 0 H SER A 2 1.691 -1.408 -2.911 1.00 4.24 H new ATOM 0 HA SER A 2 3.454 -3.643 -3.231 1.00 31.04 H new ATOM 0 HB2 SER A 2 0.507 -4.087 -2.868 1.00 64.24 H new ATOM 0 HB3 SER A 2 1.288 -4.966 -4.167 1.00 64.24 H new ATOM 0 HG SER A 2 2.426 -4.914 -1.549 1.00 51.22 H new ATOM 32 N CYS A 3 3.451 -2.972 -5.600 1.00 41.34 N ATOM 33 CA CYS A 3 3.508 -2.544 -6.993 1.00 12.31 C ATOM 34 C CYS A 3 2.447 -3.259 -7.825 1.00 42.43 C ATOM 35 O CYS A 3 2.630 -4.408 -8.228 1.00 14.32 O ATOM 36 CB CYS A 3 4.897 -2.814 -7.575 1.00 75.12 C ATOM 37 SG CYS A 3 5.138 -2.158 -9.257 1.00 42.52 S ATOM 0 H CYS A 3 4.311 -3.399 -5.255 1.00 41.34 H new ATOM 0 HA CYS A 3 3.310 -1.473 -7.027 1.00 12.31 H new ATOM 0 HB2 CYS A 3 5.647 -2.377 -6.915 1.00 75.12 H new ATOM 0 HB3 CYS A 3 5.071 -3.890 -7.588 1.00 75.12 H new ATOM 0 HG CYS A 3 4.682 -3.011 -10.125 1.00 42.52 H new ATOM 42 N ASP A 4 1.340 -2.570 -8.079 1.00 72.34 N ATOM 43 CA ASP A 4 0.250 -3.138 -8.865 1.00 1.01 C ATOM 44 C ASP A 4 0.618 -3.192 -10.344 1.00 74.35 C ATOM 45 O ASP A 4 0.680 -2.163 -11.018 1.00 33.13 O ATOM 46 CB ASP A 4 -1.026 -2.317 -8.673 1.00 73.45 C ATOM 47 CG ASP A 4 -1.893 -2.849 -7.549 1.00 11.31 C ATOM 48 OD1 ASP A 4 -1.442 -2.813 -6.385 1.00 51.21 O ATOM 49 OD2 ASP A 4 -3.022 -3.301 -7.833 1.00 32.34 O ATOM 0 H ASP A 4 1.173 -1.618 -7.753 1.00 72.34 H new ATOM 0 HA ASP A 4 0.074 -4.155 -8.516 1.00 1.01 H new ATOM 0 HB2 ASP A 4 -0.760 -1.281 -8.463 1.00 73.45 H new ATOM 0 HB3 ASP A 4 -1.598 -2.318 -9.601 1.00 73.45 H new ATOM 54 N HIS A 5 0.862 -4.400 -10.845 1.00 15.45 N ATOM 55 CA HIS A 5 1.224 -4.588 -12.245 1.00 33.22 C ATOM 56 C HIS A 5 0.179 -3.964 -13.165 1.00 32.20 C ATOM 57 O HIS A 5 0.510 -3.426 -14.221 1.00 70.24 O ATOM 58 CB HIS A 5 1.373 -6.077 -12.559 1.00 31.12 C ATOM 59 CG HIS A 5 1.749 -6.354 -13.982 1.00 21.32 C ATOM 60 ND1 HIS A 5 1.483 -7.552 -14.611 1.00 73.00 N ATOM 61 CD2 HIS A 5 2.373 -5.580 -14.899 1.00 45.35 C ATOM 62 CE1 HIS A 5 1.928 -7.503 -15.854 1.00 5.24 C ATOM 63 NE2 HIS A 5 2.473 -6.316 -16.054 1.00 61.31 N ATOM 0 H HIS A 5 0.815 -5.262 -10.302 1.00 15.45 H new ATOM 0 HA HIS A 5 2.178 -4.090 -12.418 1.00 33.22 H new ATOM 0 HB2 HIS A 5 2.130 -6.505 -11.902 1.00 31.12 H new ATOM 0 HB3 HIS A 5 0.434 -6.583 -12.335 1.00 31.12 H new ATOM 0 HD2 HIS A 5 2.727 -4.571 -14.750 1.00 45.35 H new ATOM 0 HE1 HIS A 5 1.858 -8.297 -16.582 1.00 5.24 H new ATOM 0 HE2 HIS A 5 2.899 -5.998 -16.925 1.00 61.31 H new ATOM 71 N SER A 6 -1.084 -4.041 -12.757 1.00 2.04 N ATOM 72 CA SER A 6 -2.178 -3.488 -13.547 1.00 4.14 C ATOM 73 C SER A 6 -2.034 -1.976 -13.689 1.00 14.32 C ATOM 74 O SER A 6 -2.077 -1.439 -14.795 1.00 54.52 O ATOM 75 CB SER A 6 -3.523 -3.826 -12.901 1.00 2.32 C ATOM 76 OG SER A 6 -3.686 -5.227 -12.765 1.00 42.12 O ATOM 0 H SER A 6 -1.375 -4.481 -11.884 1.00 2.04 H new ATOM 0 HA SER A 6 -2.139 -3.934 -14.541 1.00 4.14 H new ATOM 0 HB2 SER A 6 -3.589 -3.352 -11.921 1.00 2.32 H new ATOM 0 HB3 SER A 6 -4.333 -3.420 -13.507 1.00 2.32 H new ATOM 0 HG SER A 6 -4.552 -5.417 -12.348 1.00 42.12 H new ATOM 82 N ALA A 7 -1.864 -1.295 -12.560 1.00 70.01 N ATOM 83 CA ALA A 7 -1.712 0.155 -12.558 1.00 34.32 C ATOM 84 C ALA A 7 -0.616 0.594 -13.522 1.00 63.51 C ATOM 85 O ALA A 7 -0.818 1.489 -14.343 1.00 11.02 O ATOM 86 CB ALA A 7 -1.411 0.652 -11.152 1.00 33.54 C ATOM 0 H ALA A 7 -1.828 -1.724 -11.635 1.00 70.01 H new ATOM 0 HA ALA A 7 -2.651 0.594 -12.894 1.00 34.32 H new ATOM 0 HB1 ALA A 7 -1.300 1.736 -11.165 1.00 33.54 H new ATOM 0 HB2 ALA A 7 -2.230 0.379 -10.487 1.00 33.54 H new ATOM 0 HB3 ALA A 7 -0.487 0.197 -10.795 1.00 33.54 H new ATOM 92 N CYS A 8 0.547 -0.042 -13.418 1.00 14.14 N ATOM 93 CA CYS A 8 1.677 0.283 -14.279 1.00 53.34 C ATOM 94 C CYS A 8 1.377 -0.082 -15.730 1.00 62.43 C ATOM 95 O CYS A 8 1.647 0.695 -16.645 1.00 61.35 O ATOM 96 CB CYS A 8 2.933 -0.450 -13.806 1.00 44.21 C ATOM 97 SG CYS A 8 3.600 0.162 -12.225 1.00 30.21 S ATOM 0 H CYS A 8 0.731 -0.786 -12.745 1.00 14.14 H new ATOM 0 HA CYS A 8 1.849 1.358 -14.221 1.00 53.34 H new ATOM 0 HB2 CYS A 8 2.705 -1.511 -13.706 1.00 44.21 H new ATOM 0 HB3 CYS A 8 3.703 -0.360 -14.572 1.00 44.21 H new ATOM 0 HG CYS A 8 4.809 -0.287 -12.061 1.00 30.21 H new ATOM 102 N ALA A 9 0.817 -1.271 -15.932 1.00 4.23 N ATOM 103 CA ALA A 9 0.479 -1.739 -17.270 1.00 11.11 C ATOM 104 C ALA A 9 -0.347 -0.701 -18.022 1.00 12.00 C ATOM 105 O ALA A 9 -0.054 -0.374 -19.172 1.00 42.10 O ATOM 106 CB ALA A 9 -0.273 -3.060 -17.193 1.00 2.53 C ATOM 0 H ALA A 9 0.588 -1.927 -15.185 1.00 4.23 H new ATOM 0 HA ALA A 9 1.408 -1.894 -17.819 1.00 11.11 H new ATOM 0 HB1 ALA A 9 -0.519 -3.398 -18.200 1.00 2.53 H new ATOM 0 HB2 ALA A 9 0.352 -3.806 -16.702 1.00 2.53 H new ATOM 0 HB3 ALA A 9 -1.191 -2.923 -16.622 1.00 2.53 H new ATOM 112 N VAL A 10 -1.382 -0.186 -17.366 1.00 32.44 N ATOM 113 CA VAL A 10 -2.251 0.815 -17.972 1.00 41.13 C ATOM 114 C VAL A 10 -1.525 2.146 -18.136 1.00 61.30 C ATOM 115 O VAL A 10 -1.559 2.755 -19.205 1.00 44.30 O ATOM 116 CB VAL A 10 -3.523 1.037 -17.133 1.00 73.11 C ATOM 117 CG1 VAL A 10 -4.408 2.096 -17.773 1.00 44.15 C ATOM 118 CG2 VAL A 10 -4.282 -0.270 -16.961 1.00 72.22 C ATOM 0 H VAL A 10 -1.639 -0.446 -16.414 1.00 32.44 H new ATOM 0 HA VAL A 10 -2.534 0.435 -18.954 1.00 41.13 H new ATOM 0 HB VAL A 10 -3.228 1.393 -16.146 1.00 73.11 H new ATOM 0 HG11 VAL A 10 -5.302 2.239 -17.166 1.00 44.15 H new ATOM 0 HG12 VAL A 10 -3.860 3.036 -17.839 1.00 44.15 H new ATOM 0 HG13 VAL A 10 -4.697 1.773 -18.773 1.00 44.15 H new ATOM 0 HG21 VAL A 10 -5.178 -0.095 -16.366 1.00 72.22 H new ATOM 0 HG22 VAL A 10 -4.566 -0.657 -17.939 1.00 72.22 H new ATOM 0 HG23 VAL A 10 -3.646 -0.996 -16.454 1.00 72.22 H new ATOM 128 N ARG A 11 -0.869 2.590 -17.069 1.00 45.45 N ATOM 129 CA ARG A 11 -0.134 3.850 -17.094 1.00 73.35 C ATOM 130 C ARG A 11 0.946 3.828 -18.172 1.00 23.34 C ATOM 131 O ARG A 11 1.401 4.876 -18.632 1.00 31.44 O ATOM 132 CB ARG A 11 0.498 4.123 -15.728 1.00 54.45 C ATOM 133 CG ARG A 11 1.198 5.470 -15.640 1.00 34.30 C ATOM 134 CD ARG A 11 1.006 6.109 -14.273 1.00 73.44 C ATOM 135 NE ARG A 11 -0.167 6.978 -14.235 1.00 73.33 N ATOM 136 CZ ARG A 11 -0.435 7.807 -13.233 1.00 51.20 C ATOM 137 NH1 ARG A 11 0.383 7.880 -12.192 1.00 14.21 N ATOM 138 NH2 ARG A 11 -1.523 8.566 -13.271 1.00 43.51 N ATOM 0 H ARG A 11 -0.831 2.097 -16.177 1.00 45.45 H new ATOM 0 HA ARG A 11 -0.838 4.649 -17.327 1.00 73.35 H new ATOM 0 HB2 ARG A 11 -0.276 4.075 -14.962 1.00 54.45 H new ATOM 0 HB3 ARG A 11 1.216 3.334 -15.505 1.00 54.45 H new ATOM 0 HG2 ARG A 11 2.262 5.342 -15.837 1.00 34.30 H new ATOM 0 HG3 ARG A 11 0.809 6.135 -16.411 1.00 34.30 H new ATOM 0 HD2 ARG A 11 0.903 5.328 -13.519 1.00 73.44 H new ATOM 0 HD3 ARG A 11 1.894 6.687 -14.015 1.00 73.44 H new ATOM 0 HE ARG A 11 -0.816 6.946 -15.021 1.00 73.33 H new ATOM 0 HH11 ARG A 11 1.220 7.299 -12.160 1.00 14.21 H new ATOM 0 HH12 ARG A 11 0.175 8.518 -11.424 1.00 14.21 H new ATOM 0 HH21 ARG A 11 -2.154 8.513 -14.070 1.00 43.51 H new ATOM 0 HH22 ARG A 11 -1.728 9.202 -12.501 1.00 43.51 H new ATOM 152 N CYS A 12 1.354 2.627 -18.569 1.00 52.00 N ATOM 153 CA CYS A 12 2.381 2.467 -19.591 1.00 4.12 C ATOM 154 C CYS A 12 1.767 2.481 -20.987 1.00 54.34 C ATOM 155 O CYS A 12 2.211 3.221 -21.866 1.00 43.21 O ATOM 156 CB CYS A 12 3.148 1.161 -19.372 1.00 44.55 C ATOM 157 SG CYS A 12 4.384 1.239 -18.036 1.00 51.51 S ATOM 0 H CYS A 12 0.989 1.750 -18.198 1.00 52.00 H new ATOM 0 HA CYS A 12 3.073 3.305 -19.510 1.00 4.12 H new ATOM 0 HB2 CYS A 12 2.436 0.367 -19.147 1.00 44.55 H new ATOM 0 HB3 CYS A 12 3.649 0.886 -20.300 1.00 44.55 H new ATOM 162 N LEU A 13 0.742 1.659 -21.185 1.00 0.31 N ATOM 163 CA LEU A 13 0.065 1.577 -22.474 1.00 71.24 C ATOM 164 C LEU A 13 -0.579 2.911 -22.838 1.00 45.10 C ATOM 165 O LEU A 13 -0.774 3.217 -24.014 1.00 35.02 O ATOM 166 CB LEU A 13 -0.997 0.476 -22.445 1.00 54.53 C ATOM 167 CG LEU A 13 -2.421 0.926 -22.114 1.00 3.34 C ATOM 168 CD1 LEU A 13 -3.164 1.323 -23.380 1.00 1.02 C ATOM 169 CD2 LEU A 13 -3.170 -0.174 -21.376 1.00 64.21 C ATOM 0 H LEU A 13 0.362 1.040 -20.469 1.00 0.31 H new ATOM 0 HA LEU A 13 0.810 1.336 -23.233 1.00 71.24 H new ATOM 0 HB2 LEU A 13 -1.009 -0.015 -23.418 1.00 54.53 H new ATOM 0 HB3 LEU A 13 -0.695 -0.274 -21.714 1.00 54.53 H new ATOM 0 HG LEU A 13 -2.363 1.798 -21.463 1.00 3.34 H new ATOM 0 HD11 LEU A 13 -4.175 1.640 -23.124 1.00 1.02 H new ATOM 0 HD12 LEU A 13 -2.639 2.144 -23.868 1.00 1.02 H new ATOM 0 HD13 LEU A 13 -3.212 0.470 -24.057 1.00 1.02 H new ATOM 0 HD21 LEU A 13 -4.181 0.164 -21.149 1.00 64.21 H new ATOM 0 HD22 LEU A 13 -3.217 -1.065 -22.002 1.00 64.21 H new ATOM 0 HD23 LEU A 13 -2.649 -0.410 -20.448 1.00 64.21 H new ATOM 181 N ALA A 14 -0.903 3.702 -21.821 1.00 10.33 N ATOM 182 CA ALA A 14 -1.520 5.006 -22.033 1.00 71.34 C ATOM 183 C ALA A 14 -0.474 6.057 -22.388 1.00 0.14 C ATOM 184 O ALA A 14 -0.787 7.071 -23.012 1.00 21.45 O ATOM 185 CB ALA A 14 -2.299 5.429 -20.797 1.00 21.13 C ATOM 0 H ALA A 14 -0.749 3.463 -20.842 1.00 10.33 H new ATOM 0 HA ALA A 14 -2.211 4.921 -22.872 1.00 71.34 H new ATOM 0 HB1 ALA A 14 -2.754 6.404 -20.970 1.00 21.13 H new ATOM 0 HB2 ALA A 14 -3.079 4.696 -20.590 1.00 21.13 H new ATOM 0 HB3 ALA A 14 -1.623 5.490 -19.944 1.00 21.13 H new ATOM 191 N GLN A 15 0.768 5.809 -21.985 1.00 20.33 N ATOM 192 CA GLN A 15 1.859 6.736 -22.259 1.00 64.11 C ATOM 193 C GLN A 15 2.587 6.355 -23.544 1.00 41.02 C ATOM 194 O GLN A 15 3.712 6.793 -23.785 1.00 23.31 O ATOM 195 CB GLN A 15 2.844 6.758 -21.089 1.00 2.22 C ATOM 196 CG GLN A 15 2.795 8.042 -20.277 1.00 12.15 C ATOM 197 CD GLN A 15 3.988 8.196 -19.355 1.00 23.34 C ATOM 198 OE1 GLN A 15 4.889 8.994 -19.614 1.00 42.12 O ATOM 199 NE2 GLN A 15 4.001 7.430 -18.270 1.00 23.02 N ATOM 0 H GLN A 15 1.043 4.974 -21.468 1.00 20.33 H new ATOM 0 HA GLN A 15 1.433 7.731 -22.385 1.00 64.11 H new ATOM 0 HB2 GLN A 15 2.634 5.914 -20.432 1.00 2.22 H new ATOM 0 HB3 GLN A 15 3.855 6.619 -21.473 1.00 2.22 H new ATOM 0 HG2 GLN A 15 2.752 8.894 -20.955 1.00 12.15 H new ATOM 0 HG3 GLN A 15 1.879 8.059 -19.686 1.00 12.15 H new ATOM 0 HE21 GLN A 15 3.233 6.782 -18.094 1.00 23.02 H new ATOM 0 HE22 GLN A 15 4.779 7.490 -17.613 1.00 23.02 H new ATOM 208 N ARG A 16 1.938 5.537 -24.366 1.00 54.10 N ATOM 209 CA ARG A 16 2.524 5.096 -25.626 1.00 12.11 C ATOM 210 C ARG A 16 3.781 4.267 -25.380 1.00 32.21 C ATOM 211 O ARG A 16 4.841 4.547 -25.941 1.00 35.54 O ATOM 212 CB ARG A 16 2.859 6.301 -26.506 1.00 42.34 C ATOM 213 CG ARG A 16 1.730 7.314 -26.609 1.00 23.22 C ATOM 214 CD ARG A 16 1.760 8.049 -27.940 1.00 31.42 C ATOM 215 NE ARG A 16 1.289 7.210 -29.039 1.00 22.43 N ATOM 216 CZ ARG A 16 1.240 7.614 -30.303 1.00 64.11 C ATOM 217 NH1 ARG A 16 1.632 8.839 -30.627 1.00 31.44 N ATOM 218 NH2 ARG A 16 0.800 6.792 -31.247 1.00 52.11 N ATOM 0 H ARG A 16 1.006 5.166 -24.182 1.00 54.10 H new ATOM 0 HA ARG A 16 1.793 4.472 -26.139 1.00 12.11 H new ATOM 0 HB2 ARG A 16 3.744 6.796 -26.107 1.00 42.34 H new ATOM 0 HB3 ARG A 16 3.113 5.950 -27.506 1.00 42.34 H new ATOM 0 HG2 ARG A 16 0.772 6.806 -26.494 1.00 23.22 H new ATOM 0 HG3 ARG A 16 1.809 8.033 -25.793 1.00 23.22 H new ATOM 0 HD2 ARG A 16 1.140 8.943 -27.875 1.00 31.42 H new ATOM 0 HD3 ARG A 16 2.777 8.381 -28.148 1.00 31.42 H new ATOM 0 HE ARG A 16 0.981 6.262 -28.824 1.00 22.43 H new ATOM 0 HH11 ARG A 16 1.972 9.473 -29.904 1.00 31.44 H new ATOM 0 HH12 ARG A 16 1.593 9.147 -31.599 1.00 31.44 H new ATOM 0 HH21 ARG A 16 0.499 5.849 -31.002 1.00 52.11 H new ATOM 0 HH22 ARG A 16 0.763 7.103 -32.218 1.00 52.11 H new ATOM 232 N ARG A 17 3.655 3.246 -24.538 1.00 12.31 N ATOM 233 CA ARG A 17 4.781 2.378 -24.216 1.00 74.43 C ATOM 234 C ARG A 17 4.383 0.909 -24.326 1.00 73.33 C ATOM 235 O ARG A 17 5.091 0.024 -23.845 1.00 44.32 O ATOM 236 CB ARG A 17 5.294 2.674 -22.806 1.00 61.30 C ATOM 237 CG ARG A 17 5.481 4.156 -22.524 1.00 74.34 C ATOM 238 CD ARG A 17 6.568 4.757 -23.401 1.00 22.22 C ATOM 239 NE ARG A 17 7.496 5.582 -22.633 1.00 2.33 N ATOM 240 CZ ARG A 17 8.472 5.086 -21.881 1.00 64.30 C ATOM 241 NH1 ARG A 17 8.647 3.774 -21.797 1.00 43.14 N ATOM 242 NH2 ARG A 17 9.276 5.902 -21.211 1.00 64.34 N ATOM 0 H ARG A 17 2.784 3.000 -24.067 1.00 12.31 H new ATOM 0 HA ARG A 17 5.577 2.576 -24.934 1.00 74.43 H new ATOM 0 HB2 ARG A 17 4.594 2.260 -22.080 1.00 61.30 H new ATOM 0 HB3 ARG A 17 6.245 2.162 -22.660 1.00 61.30 H new ATOM 0 HG2 ARG A 17 4.542 4.682 -22.696 1.00 74.34 H new ATOM 0 HG3 ARG A 17 5.739 4.298 -21.474 1.00 74.34 H new ATOM 0 HD2 ARG A 17 7.118 3.957 -23.896 1.00 22.22 H new ATOM 0 HD3 ARG A 17 6.110 5.360 -24.185 1.00 22.22 H new ATOM 0 HE ARG A 17 7.389 6.595 -22.676 1.00 2.33 H new ATOM 0 HH11 ARG A 17 8.031 3.143 -22.311 1.00 43.14 H new ATOM 0 HH12 ARG A 17 9.397 3.396 -21.219 1.00 43.14 H new ATOM 0 HH21 ARG A 17 9.145 6.912 -21.273 1.00 64.34 H new ATOM 0 HH22 ARG A 17 10.025 5.520 -20.634 1.00 64.34 H new ATOM 256 N LYS A 18 3.244 0.656 -24.962 1.00 72.33 N ATOM 257 CA LYS A 18 2.750 -0.705 -25.137 1.00 25.31 C ATOM 258 C LYS A 18 2.713 -1.446 -23.804 1.00 1.31 C ATOM 259 O LYS A 18 2.869 -2.665 -23.756 1.00 33.14 O ATOM 260 CB LYS A 18 3.632 -1.466 -26.130 1.00 51.33 C ATOM 261 CG LYS A 18 3.670 -0.839 -27.513 1.00 44.32 C ATOM 262 CD LYS A 18 4.798 -1.413 -28.355 1.00 0.35 C ATOM 263 CE LYS A 18 5.452 -0.342 -29.215 1.00 23.34 C ATOM 264 NZ LYS A 18 6.891 -0.633 -29.463 1.00 25.22 N ATOM 0 H LYS A 18 2.645 1.376 -25.365 1.00 72.33 H new ATOM 0 HA LYS A 18 1.735 -0.648 -25.530 1.00 25.31 H new ATOM 0 HB2 LYS A 18 4.647 -1.518 -25.736 1.00 51.33 H new ATOM 0 HB3 LYS A 18 3.269 -2.490 -26.214 1.00 51.33 H new ATOM 0 HG2 LYS A 18 2.718 -1.007 -28.016 1.00 44.32 H new ATOM 0 HG3 LYS A 18 3.796 0.240 -27.421 1.00 44.32 H new ATOM 0 HD2 LYS A 18 5.546 -1.865 -27.704 1.00 0.35 H new ATOM 0 HD3 LYS A 18 4.410 -2.207 -28.993 1.00 0.35 H new ATOM 0 HE2 LYS A 18 4.927 -0.270 -30.167 1.00 23.34 H new ATOM 0 HE3 LYS A 18 5.357 0.627 -28.724 1.00 23.34 H new ATOM 0 HZ1 LYS A 18 7.301 0.119 -30.052 1.00 25.22 H new ATOM 0 HZ2 LYS A 18 7.398 -0.677 -28.556 1.00 25.22 H new ATOM 0 HZ3 LYS A 18 6.981 -1.545 -29.954 1.00 25.22 H new ATOM 278 N GLY A 19 2.504 -0.700 -22.723 1.00 42.21 N ATOM 279 CA GLY A 19 2.449 -1.303 -21.405 1.00 32.44 C ATOM 280 C GLY A 19 3.826 -1.537 -20.816 1.00 33.24 C ATOM 281 O GLY A 19 4.837 -1.219 -21.439 1.00 65.41 O ATOM 0 H GLY A 19 2.372 0.311 -22.737 1.00 42.21 H new ATOM 0 HA2 GLY A 19 1.877 -0.659 -20.738 1.00 32.44 H new ATOM 0 HA3 GLY A 19 1.917 -2.252 -21.465 1.00 32.44 H new ATOM 285 N GLY A 20 3.865 -2.094 -19.609 1.00 10.45 N ATOM 286 CA GLY A 20 5.133 -2.358 -18.955 1.00 22.34 C ATOM 287 C GLY A 20 5.037 -3.473 -17.932 1.00 15.34 C ATOM 288 O GLY A 20 4.207 -4.374 -18.060 1.00 3.31 O ATOM 0 H GLY A 20 3.041 -2.367 -19.073 1.00 10.45 H new ATOM 0 HA2 GLY A 20 5.878 -2.621 -19.706 1.00 22.34 H new ATOM 0 HA3 GLY A 20 5.482 -1.449 -18.465 1.00 22.34 H new ATOM 292 N LYS A 21 5.888 -3.414 -16.913 1.00 34.00 N ATOM 293 CA LYS A 21 5.896 -4.426 -15.863 1.00 41.21 C ATOM 294 C LYS A 21 6.551 -3.888 -14.595 1.00 21.42 C ATOM 295 O LYS A 21 7.299 -2.911 -14.636 1.00 51.13 O ATOM 296 CB LYS A 21 6.634 -5.679 -16.340 1.00 5.43 C ATOM 297 CG LYS A 21 7.963 -5.382 -17.013 1.00 25.22 C ATOM 298 CD LYS A 21 7.909 -5.669 -18.504 1.00 44.30 C ATOM 299 CE LYS A 21 8.421 -7.065 -18.822 1.00 72.42 C ATOM 300 NZ LYS A 21 8.003 -7.513 -20.179 1.00 73.34 N ATOM 0 H LYS A 21 6.581 -2.676 -16.792 1.00 34.00 H new ATOM 0 HA LYS A 21 4.862 -4.686 -15.635 1.00 41.21 H new ATOM 0 HB2 LYS A 21 6.807 -6.336 -15.487 1.00 5.43 H new ATOM 0 HB3 LYS A 21 5.997 -6.223 -17.037 1.00 5.43 H new ATOM 0 HG2 LYS A 21 8.228 -4.337 -16.852 1.00 25.22 H new ATOM 0 HG3 LYS A 21 8.747 -5.984 -16.554 1.00 25.22 H new ATOM 0 HD2 LYS A 21 6.883 -5.567 -18.858 1.00 44.30 H new ATOM 0 HD3 LYS A 21 8.506 -4.931 -19.039 1.00 44.30 H new ATOM 0 HE2 LYS A 21 9.509 -7.077 -18.755 1.00 72.42 H new ATOM 0 HE3 LYS A 21 8.048 -7.767 -18.077 1.00 72.42 H new ATOM 0 HZ1 LYS A 21 7.982 -8.552 -20.210 1.00 73.34 H new ATOM 0 HZ2 LYS A 21 7.055 -7.141 -20.391 1.00 73.34 H new ATOM 0 HZ3 LYS A 21 8.679 -7.159 -20.885 1.00 73.34 H new ATOM 314 N CYS A 22 6.267 -4.534 -13.468 1.00 51.45 N ATOM 315 CA CYS A 22 6.829 -4.122 -12.188 1.00 11.31 C ATOM 316 C CYS A 22 8.123 -4.875 -11.894 1.00 41.13 C ATOM 317 O CYS A 22 8.221 -6.080 -12.129 1.00 14.35 O ATOM 318 CB CYS A 22 5.820 -4.362 -11.063 1.00 53.04 C ATOM 319 SG CYS A 22 5.113 -2.837 -10.360 1.00 61.30 S ATOM 0 H CYS A 22 5.651 -5.345 -13.416 1.00 51.45 H new ATOM 0 HA CYS A 22 7.054 -3.057 -12.245 1.00 11.31 H new ATOM 0 HB2 CYS A 22 5.009 -4.984 -11.443 1.00 53.04 H new ATOM 0 HB3 CYS A 22 6.307 -4.925 -10.267 1.00 53.04 H new ATOM 0 HG CYS A 22 5.887 -2.396 -9.413 1.00 61.30 H new ATOM 324 N LYS A 23 9.115 -4.157 -11.380 1.00 4.44 N ATOM 325 CA LYS A 23 10.404 -4.755 -11.052 1.00 31.23 C ATOM 326 C LYS A 23 10.845 -4.361 -9.646 1.00 1.41 C ATOM 327 O LYS A 23 11.496 -3.335 -9.455 1.00 3.40 O ATOM 328 CB LYS A 23 11.463 -4.326 -12.070 1.00 12.54 C ATOM 329 CG LYS A 23 12.662 -5.255 -12.129 1.00 23.44 C ATOM 330 CD LYS A 23 13.378 -5.158 -13.465 1.00 44.43 C ATOM 331 CE LYS A 23 14.445 -6.233 -13.606 1.00 75.24 C ATOM 332 NZ LYS A 23 15.807 -5.705 -13.317 1.00 73.35 N ATOM 0 H LYS A 23 9.051 -3.159 -11.181 1.00 4.44 H new ATOM 0 HA LYS A 23 10.293 -5.839 -11.088 1.00 31.23 H new ATOM 0 HB2 LYS A 23 11.005 -4.274 -13.058 1.00 12.54 H new ATOM 0 HB3 LYS A 23 11.805 -3.321 -11.824 1.00 12.54 H new ATOM 0 HG2 LYS A 23 13.355 -5.007 -11.325 1.00 23.44 H new ATOM 0 HG3 LYS A 23 12.336 -6.282 -11.964 1.00 23.44 H new ATOM 0 HD2 LYS A 23 12.654 -5.254 -14.274 1.00 44.43 H new ATOM 0 HD3 LYS A 23 13.837 -4.174 -13.562 1.00 44.43 H new ATOM 0 HE2 LYS A 23 14.223 -7.056 -12.927 1.00 75.24 H new ATOM 0 HE3 LYS A 23 14.420 -6.639 -14.617 1.00 75.24 H new ATOM 0 HZ1 LYS A 23 16.505 -6.468 -13.424 1.00 73.35 H new ATOM 0 HZ2 LYS A 23 16.030 -4.936 -13.981 1.00 73.35 H new ATOM 0 HZ3 LYS A 23 15.839 -5.341 -12.343 1.00 73.35 H new ATOM 346 N ASN A 24 10.487 -5.183 -8.665 1.00 60.44 N ATOM 347 CA ASN A 24 10.847 -4.920 -7.277 1.00 23.10 C ATOM 348 C ASN A 24 10.347 -3.548 -6.836 1.00 3.20 C ATOM 349 O ASN A 24 10.937 -2.911 -5.964 1.00 63.22 O ATOM 350 CB ASN A 24 12.364 -5.005 -7.097 1.00 44.51 C ATOM 351 CG ASN A 24 12.853 -6.434 -6.969 1.00 33.54 C ATOM 352 OD1 ASN A 24 12.101 -7.325 -6.572 1.00 25.44 O ATOM 353 ND2 ASN A 24 14.117 -6.660 -7.305 1.00 24.13 N ATOM 0 H ASN A 24 9.948 -6.037 -8.806 1.00 60.44 H new ATOM 0 HA ASN A 24 10.371 -5.678 -6.654 1.00 23.10 H new ATOM 0 HB2 ASN A 24 12.855 -4.531 -7.947 1.00 44.51 H new ATOM 0 HB3 ASN A 24 12.653 -4.444 -6.208 1.00 44.51 H new ATOM 0 HD21 ASN A 24 14.501 -7.602 -7.239 1.00 24.13 H new ATOM 0 HD22 ASN A 24 14.704 -5.891 -7.629 1.00 24.13 H new ATOM 360 N GLY A 25 9.254 -3.098 -7.445 1.00 61.31 N ATOM 361 CA GLY A 25 8.692 -1.805 -7.102 1.00 45.10 C ATOM 362 C GLY A 25 8.837 -0.794 -8.222 1.00 64.34 C ATOM 363 O GLY A 25 8.024 0.121 -8.351 1.00 73.44 O ATOM 0 H GLY A 25 8.748 -3.606 -8.170 1.00 61.31 H new ATOM 0 HA2 GLY A 25 7.636 -1.924 -6.859 1.00 45.10 H new ATOM 0 HA3 GLY A 25 9.184 -1.424 -6.207 1.00 45.10 H new ATOM 367 N ASP A 26 9.876 -0.958 -9.034 1.00 5.13 N ATOM 368 CA ASP A 26 10.126 -0.052 -10.149 1.00 10.22 C ATOM 369 C ASP A 26 9.269 -0.425 -11.354 1.00 51.14 C ATOM 370 O ASP A 26 9.450 -1.485 -11.954 1.00 33.10 O ATOM 371 CB ASP A 26 11.606 -0.077 -10.533 1.00 3.34 C ATOM 372 CG ASP A 26 12.482 0.614 -9.506 1.00 23.23 C ATOM 373 OD1 ASP A 26 11.948 1.040 -8.461 1.00 54.00 O ATOM 374 OD2 ASP A 26 13.702 0.729 -9.747 1.00 63.23 O ATOM 0 H ASP A 26 10.559 -1.710 -8.941 1.00 5.13 H new ATOM 0 HA ASP A 26 9.858 0.956 -9.833 1.00 10.22 H new ATOM 0 HB2 ASP A 26 11.931 -1.111 -10.647 1.00 3.34 H new ATOM 0 HB3 ASP A 26 11.735 0.407 -11.501 1.00 3.34 H new ATOM 379 N CYS A 27 8.334 0.453 -11.704 1.00 24.21 N ATOM 380 CA CYS A 27 7.448 0.216 -12.837 1.00 14.15 C ATOM 381 C CYS A 27 8.139 0.565 -14.151 1.00 42.42 C ATOM 382 O CYS A 27 8.227 1.734 -14.528 1.00 2.24 O ATOM 383 CB CYS A 27 6.166 1.038 -12.688 1.00 33.02 C ATOM 384 SG CYS A 27 4.785 0.130 -11.922 1.00 32.31 S ATOM 0 H CYS A 27 8.171 1.335 -11.219 1.00 24.21 H new ATOM 0 HA CYS A 27 7.193 -0.844 -12.852 1.00 14.15 H new ATOM 0 HB2 CYS A 27 6.382 1.923 -12.089 1.00 33.02 H new ATOM 0 HB3 CYS A 27 5.855 1.388 -13.672 1.00 33.02 H new ATOM 0 HG CYS A 27 3.658 0.573 -12.396 1.00 32.31 H new ATOM 389 N VAL A 28 8.629 -0.457 -14.846 1.00 14.12 N ATOM 390 CA VAL A 28 9.311 -0.259 -16.119 1.00 21.11 C ATOM 391 C VAL A 28 8.327 -0.303 -17.283 1.00 22.24 C ATOM 392 O VAL A 28 7.486 -1.199 -17.365 1.00 41.24 O ATOM 393 CB VAL A 28 10.402 -1.324 -16.342 1.00 54.34 C ATOM 394 CG1 VAL A 28 11.210 -1.006 -17.591 1.00 3.01 C ATOM 395 CG2 VAL A 28 11.305 -1.424 -15.123 1.00 5.00 C ATOM 0 H VAL A 28 8.566 -1.431 -14.548 1.00 14.12 H new ATOM 0 HA VAL A 28 9.777 0.726 -16.079 1.00 21.11 H new ATOM 0 HB VAL A 28 9.919 -2.290 -16.487 1.00 54.34 H new ATOM 0 HG11 VAL A 28 11.976 -1.769 -17.733 1.00 3.01 H new ATOM 0 HG12 VAL A 28 10.549 -0.990 -18.458 1.00 3.01 H new ATOM 0 HG13 VAL A 28 11.685 -0.031 -17.479 1.00 3.01 H new ATOM 0 HG21 VAL A 28 12.070 -2.181 -15.298 1.00 5.00 H new ATOM 0 HG22 VAL A 28 11.782 -0.461 -14.944 1.00 5.00 H new ATOM 0 HG23 VAL A 28 10.711 -1.702 -14.252 1.00 5.00 H new ATOM 405 N CYS A 29 8.438 0.669 -18.181 1.00 41.51 N ATOM 406 CA CYS A 29 7.559 0.743 -19.342 1.00 12.14 C ATOM 407 C CYS A 29 8.309 0.370 -20.617 1.00 51.11 C ATOM 408 O CYS A 29 9.302 1.004 -20.973 1.00 41.42 O ATOM 409 CB CYS A 29 6.972 2.150 -19.475 1.00 22.13 C ATOM 410 SG CYS A 29 5.612 2.501 -18.315 1.00 2.24 S ATOM 0 H CYS A 29 9.129 1.418 -18.127 1.00 41.51 H new ATOM 0 HA CYS A 29 6.747 0.030 -19.198 1.00 12.14 H new ATOM 0 HB2 CYS A 29 7.766 2.880 -19.318 1.00 22.13 H new ATOM 0 HB3 CYS A 29 6.610 2.286 -20.494 1.00 22.13 H new ATOM 415 N ARG A 30 7.826 -0.663 -21.300 1.00 42.42 N ATOM 416 CA ARG A 30 8.451 -1.121 -22.535 1.00 40.22 C ATOM 417 C ARG A 30 8.263 -0.098 -23.652 1.00 4.34 C ATOM 418 O ARG A 30 9.127 0.748 -23.883 1.00 43.22 O ATOM 419 CB ARG A 30 7.864 -2.468 -22.960 1.00 33.14 C ATOM 420 CG ARG A 30 8.502 -3.658 -22.262 1.00 4.11 C ATOM 421 CD ARG A 30 8.081 -4.971 -22.902 1.00 33.31 C ATOM 422 NE ARG A 30 6.686 -5.296 -22.616 1.00 72.33 N ATOM 423 CZ ARG A 30 6.148 -6.489 -22.844 1.00 32.33 C ATOM 424 NH1 ARG A 30 6.884 -7.465 -23.357 1.00 30.32 N ATOM 425 NH2 ARG A 30 4.871 -6.708 -22.557 1.00 73.02 N ATOM 0 H ARG A 30 7.004 -1.198 -21.019 1.00 42.42 H new ATOM 0 HA ARG A 30 9.519 -1.239 -22.349 1.00 40.22 H new ATOM 0 HB2 ARG A 30 6.793 -2.469 -22.756 1.00 33.14 H new ATOM 0 HB3 ARG A 30 7.983 -2.583 -24.037 1.00 33.14 H new ATOM 0 HG2 ARG A 30 9.587 -3.565 -22.301 1.00 4.11 H new ATOM 0 HG3 ARG A 30 8.219 -3.658 -21.209 1.00 4.11 H new ATOM 0 HD2 ARG A 30 8.226 -4.911 -23.981 1.00 33.31 H new ATOM 0 HD3 ARG A 30 8.722 -5.774 -22.538 1.00 33.31 H new ATOM 0 HE ARG A 30 6.093 -4.567 -22.220 1.00 72.33 H new ATOM 0 HH11 ARG A 30 7.866 -7.301 -23.578 1.00 30.32 H new ATOM 0 HH12 ARG A 30 6.468 -8.380 -23.531 1.00 30.32 H new ATOM 0 HH21 ARG A 30 4.302 -5.960 -22.161 1.00 73.02 H new ATOM 0 HH22 ARG A 30 4.459 -7.624 -22.732 1.00 73.02 H new TER 439 ARG A 30