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 -55:sc= -24.3! USER MOD Set 1.2: A 8 CYS SG : rot 167:sc= -29.1! USER MOD Set 1.3: A 22 CYS SG : rot -79:sc= -23.7! USER MOD Set 1.4: A 27 CYS SG : rot -131:sc= -24.6! USER MOD Single : A 1 PHE N :NH3+ 154:sc= 0.0188 (180deg=0) USER MOD Single : A 2 SER OG : rot 37:sc= 0.99 USER MOD Single : A 5 HIS : no HD1:sc= -0.187 K(o=-0.19,f=-0.8) 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+ 170:sc= 0 (180deg=-0.135) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0.067) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.904 0.885 0.004 1.00 74.10 N ATOM 2 CA PHE A 1 2.288 0.896 -1.403 1.00 25.54 C ATOM 3 C PHE A 1 2.403 -0.526 -1.946 1.00 4.23 C ATOM 4 O PHE A 1 2.701 -1.463 -1.205 1.00 44.30 O ATOM 5 CB PHE A 1 3.617 1.632 -1.584 1.00 64.11 C ATOM 6 CG PHE A 1 3.484 2.938 -2.314 1.00 23.20 C ATOM 7 CD1 PHE A 1 2.927 2.985 -3.581 1.00 74.55 C ATOM 8 CD2 PHE A 1 3.917 4.119 -1.733 1.00 23.33 C ATOM 9 CE1 PHE A 1 2.802 4.185 -4.256 1.00 23.32 C ATOM 10 CE2 PHE A 1 3.795 5.322 -2.402 1.00 22.20 C ATOM 11 CZ PHE A 1 3.238 5.355 -3.666 1.00 22.35 C ATOM 0 H1 PHE A 1 2.244 1.754 0.464 1.00 74.10 H new ATOM 0 H2 PHE A 1 0.868 0.836 0.081 1.00 74.10 H new ATOM 0 H3 PHE A 1 2.325 0.058 0.472 1.00 74.10 H new ATOM 0 HA PHE A 1 1.512 1.418 -1.962 1.00 25.54 H new ATOM 0 HB2 PHE A 1 4.058 1.816 -0.604 1.00 64.11 H new ATOM 0 HB3 PHE A 1 4.308 0.989 -2.129 1.00 64.11 H new ATOM 0 HD1 PHE A 1 2.586 2.073 -4.048 1.00 74.55 H new ATOM 0 HD2 PHE A 1 4.355 4.099 -0.746 1.00 23.33 H new ATOM 0 HE1 PHE A 1 2.364 4.207 -5.243 1.00 23.32 H new ATOM 0 HE2 PHE A 1 4.135 6.236 -1.937 1.00 22.20 H new ATOM 0 HZ PHE A 1 3.144 6.294 -4.191 1.00 22.35 H new ATOM 21 N SER A 2 2.164 -0.678 -3.244 1.00 40.23 N ATOM 22 CA SER A 2 2.236 -1.985 -3.887 1.00 50.31 C ATOM 23 C SER A 2 2.309 -1.841 -5.404 1.00 55.32 C ATOM 24 O SER A 2 1.454 -1.204 -6.021 1.00 0.42 O ATOM 25 CB SER A 2 1.023 -2.834 -3.501 1.00 41.34 C ATOM 26 OG SER A 2 1.264 -3.554 -2.305 1.00 64.13 O ATOM 0 H SER A 2 1.919 0.088 -3.872 1.00 40.23 H new ATOM 0 HA SER A 2 3.143 -2.482 -3.543 1.00 50.31 H new ATOM 0 HB2 SER A 2 0.152 -2.192 -3.373 1.00 41.34 H new ATOM 0 HB3 SER A 2 0.791 -3.530 -4.307 1.00 41.34 H new ATOM 0 HG SER A 2 1.795 -3.003 -1.693 1.00 64.13 H new ATOM 32 N CYS A 3 3.335 -2.437 -6.000 1.00 63.53 N ATOM 33 CA CYS A 3 3.522 -2.377 -7.445 1.00 2.22 C ATOM 34 C CYS A 3 2.585 -3.349 -8.156 1.00 24.22 C ATOM 35 O CYS A 3 2.967 -4.476 -8.472 1.00 63.04 O ATOM 36 CB CYS A 3 4.975 -2.694 -7.806 1.00 74.50 C ATOM 37 SG CYS A 3 5.321 -2.659 -9.594 1.00 72.42 S ATOM 0 H CYS A 3 4.051 -2.968 -5.504 1.00 63.53 H new ATOM 0 HA CYS A 3 3.285 -1.366 -7.775 1.00 2.22 H new ATOM 0 HB2 CYS A 3 5.627 -1.977 -7.306 1.00 74.50 H new ATOM 0 HB3 CYS A 3 5.228 -3.680 -7.417 1.00 74.50 H new ATOM 0 HG CYS A 3 4.505 -3.462 -10.210 1.00 72.42 H new ATOM 42 N ASP A 4 1.358 -2.905 -8.404 1.00 22.24 N ATOM 43 CA ASP A 4 0.367 -3.735 -9.078 1.00 54.23 C ATOM 44 C ASP A 4 0.636 -3.792 -10.579 1.00 1.03 C ATOM 45 O ASP A 4 0.766 -2.759 -11.237 1.00 34.04 O ATOM 46 CB ASP A 4 -1.041 -3.196 -8.821 1.00 13.54 C ATOM 47 CG ASP A 4 -1.925 -4.201 -8.108 1.00 42.41 C ATOM 48 OD1 ASP A 4 -1.450 -4.822 -7.135 1.00 60.51 O ATOM 49 OD2 ASP A 4 -3.091 -4.366 -8.524 1.00 41.10 O ATOM 0 H ASP A 4 1.026 -1.975 -8.148 1.00 22.24 H new ATOM 0 HA ASP A 4 0.441 -4.745 -8.675 1.00 54.23 H new ATOM 0 HB2 ASP A 4 -0.975 -2.286 -8.224 1.00 13.54 H new ATOM 0 HB3 ASP A 4 -1.501 -2.921 -9.770 1.00 13.54 H new ATOM 54 N HIS A 5 0.721 -5.006 -11.114 1.00 13.21 N ATOM 55 CA HIS A 5 0.976 -5.198 -12.537 1.00 55.21 C ATOM 56 C HIS A 5 -0.045 -4.437 -13.379 1.00 63.51 C ATOM 57 O HIS A 5 0.266 -3.967 -14.473 1.00 60.45 O ATOM 58 CB HIS A 5 0.936 -6.685 -12.888 1.00 22.52 C ATOM 59 CG HIS A 5 1.879 -7.067 -13.987 1.00 43.10 C ATOM 60 ND1 HIS A 5 2.765 -8.119 -13.887 1.00 44.33 N ATOM 61 CD2 HIS A 5 2.070 -6.531 -15.215 1.00 63.13 C ATOM 62 CE1 HIS A 5 3.462 -8.212 -15.006 1.00 32.40 C ATOM 63 NE2 HIS A 5 3.059 -7.261 -15.829 1.00 11.35 N ATOM 0 H HIS A 5 0.617 -5.871 -10.584 1.00 13.21 H new ATOM 0 HA HIS A 5 1.969 -4.807 -12.759 1.00 55.21 H new ATOM 0 HB2 HIS A 5 1.174 -7.267 -11.997 1.00 22.52 H new ATOM 0 HB3 HIS A 5 -0.079 -6.953 -13.182 1.00 22.52 H new ATOM 0 HD2 HIS A 5 1.543 -5.687 -15.634 1.00 63.13 H new ATOM 0 HE1 HIS A 5 4.231 -8.942 -15.212 1.00 32.40 H new ATOM 0 HE2 HIS A 5 3.423 -7.095 -16.767 1.00 11.35 H new ATOM 71 N SER A 6 -1.263 -4.322 -12.861 1.00 55.44 N ATOM 72 CA SER A 6 -2.331 -3.623 -13.568 1.00 3.54 C ATOM 73 C SER A 6 -2.039 -2.127 -13.650 1.00 30.31 C ATOM 74 O SER A 6 -2.019 -1.547 -14.735 1.00 5.43 O ATOM 75 CB SER A 6 -3.671 -3.854 -12.868 1.00 33.51 C ATOM 76 OG SER A 6 -4.595 -4.491 -13.734 1.00 21.55 O ATOM 0 H SER A 6 -1.536 -4.703 -11.955 1.00 55.44 H new ATOM 0 HA SER A 6 -2.385 -4.022 -14.581 1.00 3.54 H new ATOM 0 HB2 SER A 6 -3.520 -4.466 -11.979 1.00 33.51 H new ATOM 0 HB3 SER A 6 -4.079 -2.900 -12.533 1.00 33.51 H new ATOM 0 HG SER A 6 -5.443 -4.629 -13.263 1.00 21.55 H new ATOM 82 N ALA A 7 -1.814 -1.510 -12.495 1.00 30.34 N ATOM 83 CA ALA A 7 -1.522 -0.084 -12.435 1.00 5.43 C ATOM 84 C ALA A 7 -0.382 0.283 -13.380 1.00 13.44 C ATOM 85 O ALA A 7 -0.452 1.285 -14.093 1.00 63.30 O ATOM 86 CB ALA A 7 -1.180 0.326 -11.010 1.00 34.14 C ATOM 0 H ALA A 7 -1.828 -1.976 -11.588 1.00 30.34 H new ATOM 0 HA ALA A 7 -2.413 0.457 -12.753 1.00 5.43 H new ATOM 0 HB1 ALA A 7 -0.964 1.394 -10.981 1.00 34.14 H new ATOM 0 HB2 ALA A 7 -2.025 0.108 -10.356 1.00 34.14 H new ATOM 0 HB3 ALA A 7 -0.306 -0.230 -10.671 1.00 34.14 H new ATOM 92 N CYS A 8 0.666 -0.533 -13.379 1.00 44.45 N ATOM 93 CA CYS A 8 1.822 -0.294 -14.236 1.00 11.23 C ATOM 94 C CYS A 8 1.465 -0.508 -15.704 1.00 13.13 C ATOM 95 O CYS A 8 1.792 0.314 -16.559 1.00 64.21 O ATOM 96 CB CYS A 8 2.976 -1.218 -13.840 1.00 54.42 C ATOM 97 SG CYS A 8 3.739 -0.810 -12.237 1.00 54.20 S ATOM 0 H CYS A 8 0.739 -1.366 -12.795 1.00 44.45 H new ATOM 0 HA CYS A 8 2.133 0.742 -14.104 1.00 11.23 H new ATOM 0 HB2 CYS A 8 2.610 -2.244 -13.805 1.00 54.42 H new ATOM 0 HB3 CYS A 8 3.741 -1.178 -14.615 1.00 54.42 H new ATOM 0 HG CYS A 8 4.508 -1.789 -11.861 1.00 54.20 H new ATOM 102 N ALA A 9 0.791 -1.618 -15.987 1.00 54.31 N ATOM 103 CA ALA A 9 0.387 -1.939 -17.350 1.00 73.12 C ATOM 104 C ALA A 9 -0.349 -0.769 -17.995 1.00 71.40 C ATOM 105 O ALA A 9 -0.045 -0.376 -19.121 1.00 62.43 O ATOM 106 CB ALA A 9 -0.486 -3.185 -17.362 1.00 72.31 C ATOM 0 H ALA A 9 0.513 -2.310 -15.291 1.00 54.31 H new ATOM 0 HA ALA A 9 1.287 -2.134 -17.933 1.00 73.12 H new ATOM 0 HB1 ALA A 9 -0.780 -3.413 -18.386 1.00 72.31 H new ATOM 0 HB2 ALA A 9 0.073 -4.025 -16.950 1.00 72.31 H new ATOM 0 HB3 ALA A 9 -1.377 -3.011 -16.759 1.00 72.31 H new ATOM 112 N VAL A 10 -1.320 -0.217 -17.274 1.00 4.20 N ATOM 113 CA VAL A 10 -2.099 0.909 -17.776 1.00 21.41 C ATOM 114 C VAL A 10 -1.253 2.175 -17.847 1.00 64.34 C ATOM 115 O VAL A 10 -1.245 2.872 -18.862 1.00 61.10 O ATOM 116 CB VAL A 10 -3.331 1.177 -16.891 1.00 41.14 C ATOM 117 CG1 VAL A 10 -4.183 2.289 -17.485 1.00 63.32 C ATOM 118 CG2 VAL A 10 -4.147 -0.095 -16.715 1.00 2.42 C ATOM 0 H VAL A 10 -1.586 -0.531 -16.341 1.00 4.20 H new ATOM 0 HA VAL A 10 -2.432 0.642 -18.779 1.00 21.41 H new ATOM 0 HB VAL A 10 -2.988 1.500 -15.908 1.00 41.14 H new ATOM 0 HG11 VAL A 10 -5.049 2.465 -16.847 1.00 63.32 H new ATOM 0 HG12 VAL A 10 -3.592 3.202 -17.555 1.00 63.32 H new ATOM 0 HG13 VAL A 10 -4.519 1.998 -18.480 1.00 63.32 H new ATOM 0 HG21 VAL A 10 -5.013 0.113 -16.087 1.00 2.42 H new ATOM 0 HG22 VAL A 10 -4.482 -0.450 -17.690 1.00 2.42 H new ATOM 0 HG23 VAL A 10 -3.531 -0.860 -16.242 1.00 2.42 H new ATOM 128 N ARG A 11 -0.540 2.466 -16.764 1.00 34.32 N ATOM 129 CA ARG A 11 0.309 3.649 -16.703 1.00 65.31 C ATOM 130 C ARG A 11 1.365 3.617 -17.804 1.00 65.41 C ATOM 131 O ARG A 11 1.910 4.652 -18.187 1.00 51.44 O ATOM 132 CB ARG A 11 0.987 3.747 -15.335 1.00 34.32 C ATOM 133 CG ARG A 11 1.474 5.146 -14.995 1.00 64.35 C ATOM 134 CD ARG A 11 1.392 5.417 -13.501 1.00 42.25 C ATOM 135 NE ARG A 11 0.366 6.405 -13.180 1.00 54.14 N ATOM 136 CZ ARG A 11 0.546 7.716 -13.296 1.00 14.13 C ATOM 137 NH1 ARG A 11 1.706 8.194 -13.723 1.00 2.23 N ATOM 138 NH2 ARG A 11 -0.437 8.552 -12.984 1.00 62.12 N ATOM 0 H ARG A 11 -0.534 1.898 -15.917 1.00 34.32 H new ATOM 0 HA ARG A 11 -0.321 4.526 -16.852 1.00 65.31 H new ATOM 0 HB2 ARG A 11 0.286 3.419 -14.567 1.00 34.32 H new ATOM 0 HB3 ARG A 11 1.833 3.060 -15.308 1.00 34.32 H new ATOM 0 HG2 ARG A 11 2.504 5.266 -15.332 1.00 64.35 H new ATOM 0 HG3 ARG A 11 0.875 5.881 -15.533 1.00 64.35 H new ATOM 0 HD2 ARG A 11 1.177 4.487 -12.975 1.00 42.25 H new ATOM 0 HD3 ARG A 11 2.359 5.769 -13.143 1.00 42.25 H new ATOM 0 HE ARG A 11 -0.539 6.070 -12.848 1.00 54.14 H new ATOM 0 HH11 ARG A 11 2.464 7.555 -13.964 1.00 2.23 H new ATOM 0 HH12 ARG A 11 1.841 9.201 -13.811 1.00 2.23 H new ATOM 0 HH21 ARG A 11 -1.331 8.188 -12.655 1.00 62.12 H new ATOM 0 HH22 ARG A 11 -0.298 9.559 -13.073 1.00 62.12 H new ATOM 152 N CYS A 12 1.651 2.421 -18.308 1.00 73.24 N ATOM 153 CA CYS A 12 2.642 2.252 -19.364 1.00 53.13 C ATOM 154 C CYS A 12 2.008 2.440 -20.740 1.00 3.32 C ATOM 155 O CYS A 12 2.506 3.207 -21.565 1.00 42.32 O ATOM 156 CB CYS A 12 3.285 0.867 -19.272 1.00 41.11 C ATOM 157 SG CYS A 12 4.535 0.714 -17.956 1.00 1.12 S ATOM 0 H CYS A 12 1.210 1.554 -18.002 1.00 73.24 H new ATOM 0 HA CYS A 12 3.412 3.012 -19.231 1.00 53.13 H new ATOM 0 HB2 CYS A 12 2.504 0.126 -19.104 1.00 41.11 H new ATOM 0 HB3 CYS A 12 3.749 0.629 -20.229 1.00 41.11 H new ATOM 162 N LEU A 13 0.908 1.736 -20.979 1.00 71.25 N ATOM 163 CA LEU A 13 0.205 1.825 -22.255 1.00 21.22 C ATOM 164 C LEU A 13 -0.315 3.239 -22.492 1.00 73.23 C ATOM 165 O LEU A 13 -0.501 3.659 -23.634 1.00 35.41 O ATOM 166 CB LEU A 13 -0.956 0.829 -22.290 1.00 43.23 C ATOM 167 CG LEU A 13 -2.325 1.380 -21.889 1.00 63.33 C ATOM 168 CD1 LEU A 13 -3.047 1.948 -23.101 1.00 34.31 C ATOM 169 CD2 LEU A 13 -3.162 0.296 -21.226 1.00 60.22 C ATOM 0 H LEU A 13 0.483 1.097 -20.307 1.00 71.25 H new ATOM 0 HA LEU A 13 0.910 1.579 -23.049 1.00 21.22 H new ATOM 0 HB2 LEU A 13 -1.031 0.424 -23.299 1.00 43.23 H new ATOM 0 HB3 LEU A 13 -0.714 -0.004 -21.630 1.00 43.23 H new ATOM 0 HG LEU A 13 -2.176 2.186 -21.170 1.00 63.33 H new ATOM 0 HD11 LEU A 13 -4.019 2.336 -22.797 1.00 34.31 H new ATOM 0 HD12 LEU A 13 -2.454 2.754 -23.533 1.00 34.31 H new ATOM 0 HD13 LEU A 13 -3.186 1.162 -23.843 1.00 34.31 H new ATOM 0 HD21 LEU A 13 -4.133 0.706 -20.947 1.00 60.22 H new ATOM 0 HD22 LEU A 13 -3.303 -0.531 -21.922 1.00 60.22 H new ATOM 0 HD23 LEU A 13 -2.650 -0.064 -20.334 1.00 60.22 H new ATOM 181 N ALA A 14 -0.546 3.969 -21.406 1.00 51.01 N ATOM 182 CA ALA A 14 -1.041 5.337 -21.496 1.00 44.24 C ATOM 183 C ALA A 14 0.094 6.313 -21.789 1.00 61.14 C ATOM 184 O ALA A 14 -0.133 7.401 -22.318 1.00 25.03 O ATOM 185 CB ALA A 14 -1.755 5.726 -20.210 1.00 42.24 C ATOM 0 H ALA A 14 -0.398 3.636 -20.453 1.00 51.01 H new ATOM 0 HA ALA A 14 -1.751 5.387 -22.322 1.00 44.24 H new ATOM 0 HB1 ALA A 14 -2.119 6.750 -20.292 1.00 42.24 H new ATOM 0 HB2 ALA A 14 -2.597 5.054 -20.043 1.00 42.24 H new ATOM 0 HB3 ALA A 14 -1.061 5.653 -19.372 1.00 42.24 H new ATOM 191 N GLN A 15 1.314 5.916 -21.442 1.00 61.13 N ATOM 192 CA GLN A 15 2.484 6.757 -21.667 1.00 54.24 C ATOM 193 C GLN A 15 3.146 6.423 -23.000 1.00 24.13 C ATOM 194 O GLN A 15 4.303 6.774 -23.234 1.00 53.42 O ATOM 195 CB GLN A 15 3.489 6.586 -20.527 1.00 74.20 C ATOM 196 CG GLN A 15 3.580 7.795 -19.610 1.00 63.20 C ATOM 197 CD GLN A 15 4.791 7.746 -18.700 1.00 4.24 C ATOM 198 OE1 GLN A 15 5.709 8.558 -18.824 1.00 62.43 O ATOM 199 NE2 GLN A 15 4.800 6.792 -17.776 1.00 64.23 N ATOM 0 H GLN A 15 1.518 5.018 -21.004 1.00 61.13 H new ATOM 0 HA GLN A 15 2.153 7.795 -21.697 1.00 54.24 H new ATOM 0 HB2 GLN A 15 3.211 5.713 -19.937 1.00 74.20 H new ATOM 0 HB3 GLN A 15 4.474 6.385 -20.949 1.00 74.20 H new ATOM 0 HG2 GLN A 15 3.620 8.702 -20.213 1.00 63.20 H new ATOM 0 HG3 GLN A 15 2.676 7.855 -19.003 1.00 63.20 H new ATOM 0 HE21 GLN A 15 4.018 6.140 -17.708 1.00 64.23 H new ATOM 0 HE22 GLN A 15 5.588 6.711 -17.134 1.00 64.23 H new ATOM 208 N ARG A 16 2.407 5.742 -23.868 1.00 74.45 N ATOM 209 CA ARG A 16 2.923 5.358 -25.177 1.00 4.43 C ATOM 210 C ARG A 16 4.102 4.400 -25.036 1.00 61.31 C ATOM 211 O ARG A 16 5.172 4.628 -25.601 1.00 11.42 O ATOM 212 CB ARG A 16 3.352 6.599 -25.963 1.00 21.23 C ATOM 213 CG ARG A 16 2.318 7.713 -25.954 1.00 60.33 C ATOM 214 CD ARG A 16 1.007 7.260 -26.578 1.00 50.41 C ATOM 215 NE ARG A 16 0.236 8.383 -27.107 1.00 23.25 N ATOM 216 CZ ARG A 16 -0.818 8.241 -27.902 1.00 31.43 C ATOM 217 NH1 ARG A 16 -1.225 7.030 -28.258 1.00 55.21 N ATOM 218 NH2 ARG A 16 -1.468 9.311 -28.342 1.00 22.42 N ATOM 0 H ARG A 16 1.448 5.444 -23.689 1.00 74.45 H new ATOM 0 HA ARG A 16 2.126 4.849 -25.720 1.00 4.43 H new ATOM 0 HB2 ARG A 16 4.285 6.978 -25.547 1.00 21.23 H new ATOM 0 HB3 ARG A 16 3.556 6.313 -26.995 1.00 21.23 H new ATOM 0 HG2 ARG A 16 2.141 8.039 -24.929 1.00 60.33 H new ATOM 0 HG3 ARG A 16 2.704 8.574 -26.500 1.00 60.33 H new ATOM 0 HD2 ARG A 16 1.213 6.552 -27.380 1.00 50.41 H new ATOM 0 HD3 ARG A 16 0.413 6.732 -25.832 1.00 50.41 H new ATOM 0 HE ARG A 16 0.523 9.328 -26.852 1.00 23.25 H new ATOM 0 HH11 ARG A 16 -0.728 6.205 -27.921 1.00 55.21 H new ATOM 0 HH12 ARG A 16 -2.035 6.923 -28.869 1.00 55.21 H new ATOM 0 HH21 ARG A 16 -1.158 10.244 -28.070 1.00 22.42 H new ATOM 0 HH22 ARG A 16 -2.278 9.201 -28.953 1.00 22.42 H new ATOM 232 N ARG A 17 3.898 3.327 -24.279 1.00 63.51 N ATOM 233 CA ARG A 17 4.944 2.334 -24.063 1.00 3.33 C ATOM 234 C ARG A 17 4.408 0.923 -24.281 1.00 60.51 C ATOM 235 O ARG A 17 5.040 -0.060 -23.894 1.00 21.53 O ATOM 236 CB ARG A 17 5.513 2.462 -22.649 1.00 5.14 C ATOM 237 CG ARG A 17 5.850 3.891 -22.254 1.00 73.12 C ATOM 238 CD ARG A 17 6.994 4.444 -23.088 1.00 43.54 C ATOM 239 NE ARG A 17 8.297 4.044 -22.564 1.00 63.34 N ATOM 240 CZ ARG A 17 8.832 4.550 -21.459 1.00 30.12 C ATOM 241 NH1 ARG A 17 8.179 5.471 -20.764 1.00 52.22 N ATOM 242 NH2 ARG A 17 10.022 4.134 -21.046 1.00 5.24 N ATOM 0 H ARG A 17 3.018 3.123 -23.805 1.00 63.51 H new ATOM 0 HA ARG A 17 5.739 2.517 -24.786 1.00 3.33 H new ATOM 0 HB2 ARG A 17 4.792 2.058 -21.938 1.00 5.14 H new ATOM 0 HB3 ARG A 17 6.412 1.851 -22.572 1.00 5.14 H new ATOM 0 HG2 ARG A 17 4.970 4.521 -22.379 1.00 73.12 H new ATOM 0 HG3 ARG A 17 6.119 3.924 -21.198 1.00 73.12 H new ATOM 0 HD2 ARG A 17 6.894 4.096 -24.116 1.00 43.54 H new ATOM 0 HD3 ARG A 17 6.932 5.532 -23.113 1.00 43.54 H new ATOM 0 HE ARG A 17 8.825 3.337 -23.075 1.00 63.34 H new ATOM 0 HH11 ARG A 17 7.263 5.793 -21.078 1.00 52.22 H new ATOM 0 HH12 ARG A 17 8.592 5.858 -19.916 1.00 52.22 H new ATOM 0 HH21 ARG A 17 10.527 3.425 -21.577 1.00 5.24 H new ATOM 0 HH22 ARG A 17 10.432 4.523 -20.197 1.00 5.24 H new ATOM 256 N LYS A 18 3.238 0.829 -24.904 1.00 12.55 N ATOM 257 CA LYS A 18 2.615 -0.461 -25.175 1.00 4.12 C ATOM 258 C LYS A 18 2.535 -1.304 -23.906 1.00 44.21 C ATOM 259 O LYS A 18 2.576 -2.532 -23.962 1.00 31.13 O ATOM 260 CB LYS A 18 3.401 -1.213 -26.251 1.00 24.20 C ATOM 261 CG LYS A 18 2.526 -2.039 -27.178 1.00 22.34 C ATOM 262 CD LYS A 18 3.236 -2.351 -28.484 1.00 63.32 C ATOM 263 CE LYS A 18 2.650 -1.556 -29.641 1.00 21.41 C ATOM 264 NZ LYS A 18 3.077 -2.100 -30.960 1.00 43.50 N ATOM 0 H LYS A 18 2.701 1.632 -25.231 1.00 12.55 H new ATOM 0 HA LYS A 18 1.602 -0.279 -25.534 1.00 4.12 H new ATOM 0 HB2 LYS A 18 3.967 -0.495 -26.844 1.00 24.20 H new ATOM 0 HB3 LYS A 18 4.125 -1.869 -25.768 1.00 24.20 H new ATOM 0 HG2 LYS A 18 2.247 -2.969 -26.683 1.00 22.34 H new ATOM 0 HG3 LYS A 18 1.602 -1.499 -27.385 1.00 22.34 H new ATOM 0 HD2 LYS A 18 4.297 -2.124 -28.386 1.00 63.32 H new ATOM 0 HD3 LYS A 18 3.157 -3.417 -28.697 1.00 63.32 H new ATOM 0 HE2 LYS A 18 1.562 -1.570 -29.577 1.00 21.41 H new ATOM 0 HE3 LYS A 18 2.960 -0.514 -29.560 1.00 21.41 H new ATOM 0 HZ1 LYS A 18 2.657 -1.531 -31.723 1.00 43.50 H new ATOM 0 HZ2 LYS A 18 4.114 -2.063 -31.032 1.00 43.50 H new ATOM 0 HZ3 LYS A 18 2.759 -3.086 -31.048 1.00 43.50 H new ATOM 278 N GLY A 19 2.420 -0.635 -22.763 1.00 22.04 N ATOM 279 CA GLY A 19 2.335 -1.339 -21.497 1.00 31.34 C ATOM 280 C GLY A 19 3.696 -1.743 -20.965 1.00 32.20 C ATOM 281 O GLY A 19 4.716 -1.513 -21.613 1.00 22.35 O ATOM 0 H GLY A 19 2.384 0.382 -22.691 1.00 22.04 H new ATOM 0 HA2 GLY A 19 1.836 -0.704 -20.765 1.00 31.34 H new ATOM 0 HA3 GLY A 19 1.718 -2.229 -21.621 1.00 31.34 H new ATOM 285 N GLY A 20 3.712 -2.346 -19.780 1.00 34.20 N ATOM 286 CA GLY A 20 4.963 -2.771 -19.181 1.00 20.53 C ATOM 287 C GLY A 20 4.774 -3.890 -18.175 1.00 52.31 C ATOM 288 O GLY A 20 3.884 -4.728 -18.326 1.00 44.45 O ATOM 0 H GLY A 20 2.881 -2.548 -19.224 1.00 34.20 H new ATOM 0 HA2 GLY A 20 5.643 -3.103 -19.965 1.00 20.53 H new ATOM 0 HA3 GLY A 20 5.434 -1.920 -18.689 1.00 20.53 H new ATOM 292 N LYS A 21 5.613 -3.905 -17.145 1.00 61.41 N ATOM 293 CA LYS A 21 5.536 -4.929 -16.110 1.00 34.12 C ATOM 294 C LYS A 21 6.225 -4.463 -14.831 1.00 62.44 C ATOM 295 O LYS A 21 7.011 -3.516 -14.848 1.00 3.32 O ATOM 296 CB LYS A 21 6.174 -6.230 -16.601 1.00 60.24 C ATOM 297 CG LYS A 21 7.575 -6.047 -17.159 1.00 72.43 C ATOM 298 CD LYS A 21 7.587 -6.134 -18.676 1.00 55.23 C ATOM 299 CE LYS A 21 7.818 -7.560 -19.152 1.00 31.04 C ATOM 300 NZ LYS A 21 6.537 -8.294 -19.349 1.00 1.42 N ATOM 0 H LYS A 21 6.355 -3.219 -17.005 1.00 61.41 H new ATOM 0 HA LYS A 21 4.484 -5.109 -15.890 1.00 34.12 H new ATOM 0 HB2 LYS A 21 6.211 -6.941 -15.776 1.00 60.24 H new ATOM 0 HB3 LYS A 21 5.539 -6.668 -17.371 1.00 60.24 H new ATOM 0 HG2 LYS A 21 7.969 -5.080 -16.846 1.00 72.43 H new ATOM 0 HG3 LYS A 21 8.235 -6.809 -16.745 1.00 72.43 H new ATOM 0 HD2 LYS A 21 6.639 -5.767 -19.070 1.00 55.23 H new ATOM 0 HD3 LYS A 21 8.369 -5.486 -19.072 1.00 55.23 H new ATOM 0 HE2 LYS A 21 8.375 -7.544 -20.089 1.00 31.04 H new ATOM 0 HE3 LYS A 21 8.432 -8.091 -18.425 1.00 31.04 H new ATOM 0 HZ1 LYS A 21 6.724 -9.196 -19.831 1.00 1.42 H new ATOM 0 HZ2 LYS A 21 6.098 -8.480 -18.425 1.00 1.42 H new ATOM 0 HZ3 LYS A 21 5.893 -7.719 -19.929 1.00 1.42 H new ATOM 314 N CYS A 22 5.927 -5.136 -13.725 1.00 61.20 N ATOM 315 CA CYS A 22 6.519 -4.793 -12.438 1.00 12.53 C ATOM 316 C CYS A 22 7.721 -5.682 -12.137 1.00 24.41 C ATOM 317 O CYS A 22 7.713 -6.878 -12.431 1.00 14.03 O ATOM 318 CB CYS A 22 5.479 -4.927 -11.323 1.00 5.00 C ATOM 319 SG CYS A 22 4.749 -3.345 -10.792 1.00 43.45 S ATOM 0 H CYS A 22 5.278 -5.923 -13.694 1.00 61.20 H new ATOM 0 HA CYS A 22 6.859 -3.758 -12.487 1.00 12.53 H new ATOM 0 HB2 CYS A 22 4.681 -5.587 -11.663 1.00 5.00 H new ATOM 0 HB3 CYS A 22 5.945 -5.407 -10.462 1.00 5.00 H new ATOM 0 HG CYS A 22 5.572 -2.734 -9.992 1.00 43.45 H new ATOM 324 N LYS A 23 8.756 -5.091 -11.549 1.00 14.23 N ATOM 325 CA LYS A 23 9.966 -5.828 -11.206 1.00 31.02 C ATOM 326 C LYS A 23 10.411 -5.511 -9.782 1.00 0.23 C ATOM 327 O LYS A 23 11.118 -4.532 -9.546 1.00 65.42 O ATOM 328 CB LYS A 23 11.089 -5.491 -12.189 1.00 71.24 C ATOM 329 CG LYS A 23 11.287 -6.541 -13.269 1.00 51.01 C ATOM 330 CD LYS A 23 12.369 -6.131 -14.254 1.00 52.20 C ATOM 331 CE LYS A 23 13.241 -7.313 -14.648 1.00 50.12 C ATOM 332 NZ LYS A 23 14.673 -7.084 -14.308 1.00 15.21 N ATOM 0 H LYS A 23 8.781 -4.102 -11.300 1.00 14.23 H new ATOM 0 HA LYS A 23 9.743 -6.893 -11.270 1.00 31.02 H new ATOM 0 HB2 LYS A 23 10.872 -4.533 -12.661 1.00 71.24 H new ATOM 0 HB3 LYS A 23 12.021 -5.370 -11.636 1.00 71.24 H new ATOM 0 HG2 LYS A 23 11.555 -7.492 -12.808 1.00 51.01 H new ATOM 0 HG3 LYS A 23 10.349 -6.698 -13.802 1.00 51.01 H new ATOM 0 HD2 LYS A 23 11.909 -5.704 -15.145 1.00 52.20 H new ATOM 0 HD3 LYS A 23 12.989 -5.352 -13.811 1.00 52.20 H new ATOM 0 HE2 LYS A 23 12.887 -8.211 -14.141 1.00 50.12 H new ATOM 0 HE3 LYS A 23 13.146 -7.493 -15.719 1.00 50.12 H new ATOM 0 HZ1 LYS A 23 15.234 -7.912 -14.592 1.00 15.21 H new ATOM 0 HZ2 LYS A 23 15.019 -6.242 -14.811 1.00 15.21 H new ATOM 0 HZ3 LYS A 23 14.767 -6.937 -13.283 1.00 15.21 H new ATOM 346 N ASN A 24 9.993 -6.346 -8.836 1.00 13.20 N ATOM 347 CA ASN A 24 10.350 -6.154 -7.435 1.00 35.21 C ATOM 348 C ASN A 24 10.002 -4.742 -6.973 1.00 72.31 C ATOM 349 O ASN A 24 10.672 -4.177 -6.110 1.00 62.40 O ATOM 350 CB ASN A 24 11.842 -6.418 -7.227 1.00 2.14 C ATOM 351 CG ASN A 24 12.146 -6.962 -5.844 1.00 12.11 C ATOM 352 OD1 ASN A 24 12.387 -6.203 -4.905 1.00 43.23 O ATOM 353 ND2 ASN A 24 12.135 -8.283 -5.713 1.00 30.33 N ATOM 0 H ASN A 24 9.407 -7.162 -9.014 1.00 13.20 H new ATOM 0 HA ASN A 24 9.776 -6.863 -6.839 1.00 35.21 H new ATOM 0 HB2 ASN A 24 12.191 -7.127 -7.978 1.00 2.14 H new ATOM 0 HB3 ASN A 24 12.397 -5.492 -7.380 1.00 2.14 H new ATOM 0 HD21 ASN A 24 12.331 -8.707 -4.806 1.00 30.33 H new ATOM 0 HD22 ASN A 24 11.930 -8.874 -6.519 1.00 30.33 H new ATOM 360 N GLY A 25 8.948 -4.178 -7.555 1.00 15.04 N ATOM 361 CA GLY A 25 8.528 -2.837 -7.190 1.00 24.31 C ATOM 362 C GLY A 25 8.754 -1.836 -8.305 1.00 50.21 C ATOM 363 O GLY A 25 7.971 -0.902 -8.478 1.00 12.34 O ATOM 0 H GLY A 25 8.378 -4.625 -8.272 1.00 15.04 H new ATOM 0 HA2 GLY A 25 7.471 -2.850 -6.926 1.00 24.31 H new ATOM 0 HA3 GLY A 25 9.074 -2.517 -6.303 1.00 24.31 H new ATOM 367 N ASP A 26 9.828 -2.029 -9.063 1.00 12.20 N ATOM 368 CA ASP A 26 10.155 -1.134 -10.167 1.00 70.33 C ATOM 369 C ASP A 26 9.252 -1.400 -11.368 1.00 15.24 C ATOM 370 O ASP A 26 9.349 -2.444 -12.013 1.00 4.10 O ATOM 371 CB ASP A 26 11.621 -1.302 -10.570 1.00 0.51 C ATOM 372 CG ASP A 26 12.568 -0.608 -9.610 1.00 33.30 C ATOM 373 OD1 ASP A 26 12.190 -0.423 -8.434 1.00 11.50 O ATOM 374 OD2 ASP A 26 13.687 -0.252 -10.034 1.00 73.23 O ATOM 0 H ASP A 26 10.487 -2.797 -8.933 1.00 12.20 H new ATOM 0 HA ASP A 26 9.993 -0.110 -9.832 1.00 70.33 H new ATOM 0 HB2 ASP A 26 11.864 -2.364 -10.612 1.00 0.51 H new ATOM 0 HB3 ASP A 26 11.767 -0.902 -11.573 1.00 0.51 H new ATOM 379 N CYS A 27 8.371 -0.449 -11.661 1.00 3.42 N ATOM 380 CA CYS A 27 7.449 -0.579 -12.782 1.00 73.11 C ATOM 381 C CYS A 27 8.135 -0.218 -14.096 1.00 40.52 C ATOM 382 O CYS A 27 8.275 0.958 -14.433 1.00 53.24 O ATOM 383 CB CYS A 27 6.226 0.315 -12.570 1.00 15.10 C ATOM 384 SG CYS A 27 4.860 -0.493 -11.674 1.00 43.44 S ATOM 0 H CYS A 27 8.277 0.421 -11.137 1.00 3.42 H new ATOM 0 HA CYS A 27 7.126 -1.619 -12.835 1.00 73.11 H new ATOM 0 HB2 CYS A 27 6.531 1.205 -12.020 1.00 15.10 H new ATOM 0 HB3 CYS A 27 5.861 0.650 -13.541 1.00 15.10 H new ATOM 0 HG CYS A 27 3.745 -0.296 -12.313 1.00 43.44 H new ATOM 389 N VAL A 28 8.562 -1.237 -14.835 1.00 33.13 N ATOM 390 CA VAL A 28 9.232 -1.028 -16.112 1.00 42.14 C ATOM 391 C VAL A 28 8.224 -0.912 -17.250 1.00 14.13 C ATOM 392 O VAL A 28 7.193 -1.586 -17.251 1.00 51.24 O ATOM 393 CB VAL A 28 10.213 -2.173 -16.426 1.00 22.24 C ATOM 394 CG1 VAL A 28 11.035 -1.849 -17.664 1.00 2.23 C ATOM 395 CG2 VAL A 28 11.116 -2.442 -15.231 1.00 63.14 C ATOM 0 H VAL A 28 8.455 -2.216 -14.570 1.00 33.13 H new ATOM 0 HA VAL A 28 9.789 -0.095 -16.027 1.00 42.14 H new ATOM 0 HB VAL A 28 9.637 -3.076 -16.629 1.00 22.24 H new ATOM 0 HG11 VAL A 28 11.722 -2.670 -17.870 1.00 2.23 H new ATOM 0 HG12 VAL A 28 10.370 -1.710 -18.516 1.00 2.23 H new ATOM 0 HG13 VAL A 28 11.603 -0.934 -17.494 1.00 2.23 H new ATOM 0 HG21 VAL A 28 11.803 -3.254 -15.470 1.00 63.14 H new ATOM 0 HG22 VAL A 28 11.685 -1.543 -14.995 1.00 63.14 H new ATOM 0 HG23 VAL A 28 10.508 -2.722 -14.371 1.00 63.14 H new ATOM 405 N CYS A 29 8.527 -0.053 -18.217 1.00 64.22 N ATOM 406 CA CYS A 29 7.648 0.152 -19.362 1.00 2.21 C ATOM 407 C CYS A 29 8.376 -0.152 -20.668 1.00 41.52 C ATOM 408 O CYS A 29 9.418 0.435 -20.961 1.00 51.42 O ATOM 409 CB CYS A 29 7.126 1.590 -19.379 1.00 12.13 C ATOM 410 SG CYS A 29 5.840 1.929 -18.133 1.00 63.12 S ATOM 0 H CYS A 29 9.375 0.513 -18.231 1.00 64.22 H new ATOM 0 HA CYS A 29 6.805 -0.533 -19.269 1.00 2.21 H new ATOM 0 HB2 CYS A 29 7.962 2.271 -19.217 1.00 12.13 H new ATOM 0 HB3 CYS A 29 6.724 1.808 -20.369 1.00 12.13 H new ATOM 415 N ARG A 30 7.820 -1.072 -21.449 1.00 14.10 N ATOM 416 CA ARG A 30 8.416 -1.454 -22.723 1.00 74.43 C ATOM 417 C ARG A 30 7.338 -1.694 -23.777 1.00 45.12 C ATOM 418 O ARG A 30 7.639 -1.861 -24.959 1.00 42.33 O ATOM 419 CB ARG A 30 9.268 -2.714 -22.554 1.00 51.45 C ATOM 420 CG ARG A 30 10.636 -2.446 -21.949 1.00 20.32 C ATOM 421 CD ARG A 30 11.625 -1.964 -22.998 1.00 42.12 C ATOM 422 NE ARG A 30 12.166 -0.646 -22.676 1.00 24.45 N ATOM 423 CZ ARG A 30 12.828 0.109 -23.545 1.00 4.23 C ATOM 424 NH1 ARG A 30 13.030 -0.320 -24.783 1.00 34.21 N ATOM 425 NH2 ARG A 30 13.290 1.297 -23.176 1.00 4.20 N ATOM 0 H ARG A 30 6.957 -1.567 -21.222 1.00 14.10 H new ATOM 0 HA ARG A 30 9.052 -0.635 -23.058 1.00 74.43 H new ATOM 0 HB2 ARG A 30 8.733 -3.422 -21.922 1.00 51.45 H new ATOM 0 HB3 ARG A 30 9.397 -3.189 -23.527 1.00 51.45 H new ATOM 0 HG2 ARG A 30 10.546 -1.698 -21.161 1.00 20.32 H new ATOM 0 HG3 ARG A 30 11.013 -3.356 -21.483 1.00 20.32 H new ATOM 0 HD2 ARG A 30 12.442 -2.681 -23.082 1.00 42.12 H new ATOM 0 HD3 ARG A 30 11.133 -1.926 -23.970 1.00 42.12 H new ATOM 0 HE ARG A 30 12.028 -0.286 -21.732 1.00 24.45 H new ATOM 0 HH11 ARG A 30 12.676 -1.233 -25.071 1.00 34.21 H new ATOM 0 HH12 ARG A 30 13.539 0.262 -25.448 1.00 34.21 H new ATOM 0 HH21 ARG A 30 13.137 1.631 -22.224 1.00 4.20 H new ATOM 0 HH22 ARG A 30 13.798 1.876 -23.844 1.00 4.20 H new TER 439 ARG A 30