USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 hydrogens (7 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 NoAdj-H: A 4 HYP H : A 4 HYP N : A 3 ILE C :(H bumps) USER MOD Set 1.1: A 10 GLN :FLIP amide:sc= -1.3 F(o=-5.8,f=-1.9) USER MOD Set 1.2: A 24 ASN : amide:sc= -0.616 K(o=-1.9,f=-5.7!) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.76 K(o=-1.8,f=-5.2!) USER MOD Single : A 6 GLN : amide:sc= -0.162 K(o=-0.16,f=-3.2!) USER MOD Single : A 7 LYS NZ :NH3+ -126:sc= -0.497 (180deg=-0.943) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot -158:sc= 1.07 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.261 K(o=-0.26,f=-7.8!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.284 12.055 -4.760 1.00 0.00 N ATOM 2 CA CYS A 1 -0.903 11.193 -3.716 1.00 0.00 C ATOM 3 C CYS A 1 -1.557 10.018 -4.471 1.00 0.00 C ATOM 4 O CYS A 1 -2.529 10.196 -5.180 1.00 0.00 O ATOM 5 CB CYS A 1 -1.939 12.053 -2.919 1.00 0.00 C ATOM 6 SG CYS A 1 -3.714 11.926 -3.257 1.00 0.00 S ATOM 0 H1 CYS A 1 0.176 12.871 -4.308 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.424 11.506 -5.288 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.020 12.391 -5.414 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.189 10.803 -2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.798 11.824 -1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.661 13.098 -3.059 1.00 0.00 H new ATOM 13 N ARG A 2 -0.990 8.845 -4.298 1.00 0.00 N ATOM 14 CA ARG A 2 -1.517 7.613 -4.978 1.00 0.00 C ATOM 15 C ARG A 2 -2.970 7.324 -4.585 1.00 0.00 C ATOM 16 O ARG A 2 -3.341 7.452 -3.435 1.00 0.00 O ATOM 17 CB ARG A 2 -0.634 6.394 -4.595 1.00 0.00 C ATOM 18 CG ARG A 2 -0.159 5.624 -5.837 1.00 0.00 C ATOM 19 CD ARG A 2 0.439 4.271 -5.386 1.00 0.00 C ATOM 20 NE ARG A 2 1.357 3.781 -6.457 1.00 0.00 N ATOM 21 CZ ARG A 2 2.635 3.656 -6.219 1.00 0.00 C ATOM 22 NH1 ARG A 2 3.045 2.680 -5.458 1.00 0.00 N ATOM 23 NH2 ARG A 2 3.461 4.513 -6.748 1.00 0.00 N ATOM 0 H ARG A 2 -0.174 8.686 -3.707 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.485 7.786 -6.054 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.231 6.735 -4.026 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.199 5.725 -3.946 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.992 5.459 -6.520 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.588 6.205 -6.379 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.980 4.390 -4.447 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.355 3.546 -5.206 1.00 0.00 H new ATOM 0 HE ARG A 2 0.985 3.543 -7.377 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.371 2.027 -5.058 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.040 2.569 -5.263 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.106 5.266 -7.337 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.463 4.431 -6.573 1.00 0.00 H new ATOM 37 N ILE A 3 -3.749 6.937 -5.560 1.00 0.00 N ATOM 38 CA ILE A 3 -5.186 6.620 -5.322 1.00 0.00 C ATOM 39 C ILE A 3 -5.299 5.311 -4.505 1.00 0.00 C ATOM 40 O ILE A 3 -4.389 4.504 -4.539 1.00 0.00 O ATOM 41 CB ILE A 3 -5.881 6.467 -6.696 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.001 5.590 -7.647 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.089 7.865 -7.321 1.00 0.00 C ATOM 44 CD1 ILE A 3 -5.863 4.541 -8.355 1.00 0.00 C ATOM 0 H ILE A 3 -3.444 6.826 -6.527 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.667 7.418 -4.756 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.846 5.979 -6.559 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.509 6.224 -8.385 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.215 5.098 -7.074 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.578 7.761 -8.289 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.713 8.469 -6.662 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.123 8.352 -7.453 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.236 3.939 -9.013 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.334 3.896 -7.613 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.633 5.040 -8.944 1.00 0.00 H new HETATM 56 N HYP A 4 -6.393 5.124 -3.795 1.00 0.00 N HETATM 57 CA HYP A 4 -6.662 3.845 -3.078 1.00 0.00 C HETATM 58 C HYP A 4 -6.598 2.633 -4.020 1.00 0.00 C HETATM 59 O HYP A 4 -6.838 2.765 -5.203 1.00 0.00 O HETATM 60 CB HYP A 4 -8.049 4.001 -2.439 1.00 0.00 C HETATM 61 CG HYP A 4 -8.448 5.492 -2.619 1.00 0.00 C HETATM 62 CD HYP A 4 -7.470 6.139 -3.621 1.00 0.00 C HETATM 63 OD1 HYP A 4 -8.146 6.101 -1.369 1.00 0.00 O HETATM 0 HD23 HYP A 4 -7.072 7.079 -3.238 1.00 0.00 H new HETATM 0 HD22 HYP A 4 -7.961 6.363 -4.568 1.00 0.00 H new HETATM 0 HG HYP A 4 -9.484 5.597 -2.943 1.00 0.00 H new HETATM 0 HD1 HYP A 4 -8.372 7.054 -1.406 1.00 0.00 H new HETATM 0 HB3 HYP A 4 -8.774 3.344 -2.919 1.00 0.00 H new HETATM 0 HB2 HYP A 4 -8.023 3.730 -1.383 1.00 0.00 H new HETATM 0 HA HYP A 4 -5.901 3.654 -2.321 1.00 0.00 H new ATOM 71 N ASN A 5 -6.270 1.505 -3.438 1.00 0.00 N ATOM 72 CA ASN A 5 -6.146 0.190 -4.153 1.00 0.00 C ATOM 73 C ASN A 5 -4.997 0.115 -5.176 1.00 0.00 C ATOM 74 O ASN A 5 -4.748 -0.947 -5.712 1.00 0.00 O ATOM 75 CB ASN A 5 -7.536 -0.136 -4.848 1.00 0.00 C ATOM 76 CG ASN A 5 -7.630 0.148 -6.368 1.00 0.00 C ATOM 77 OD1 ASN A 5 -6.867 0.881 -6.967 1.00 0.00 O ATOM 78 ND2 ASN A 5 -8.585 -0.438 -7.036 1.00 0.00 N ATOM 0 H ASN A 5 -6.072 1.439 -2.440 1.00 0.00 H new ATOM 0 HA ASN A 5 -5.891 -0.557 -3.401 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.762 -1.190 -4.683 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.313 0.439 -4.344 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.679 -0.277 -8.039 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -9.238 -1.057 -6.556 1.00 0.00 H new ATOM 85 N GLN A 6 -4.329 1.215 -5.429 1.00 0.00 N ATOM 86 CA GLN A 6 -3.202 1.199 -6.415 1.00 0.00 C ATOM 87 C GLN A 6 -1.980 0.480 -5.824 1.00 0.00 C ATOM 88 O GLN A 6 -1.563 0.771 -4.721 1.00 0.00 O ATOM 89 CB GLN A 6 -2.853 2.651 -6.775 1.00 0.00 C ATOM 90 CG GLN A 6 -1.817 2.682 -7.928 1.00 0.00 C ATOM 91 CD GLN A 6 -2.200 3.769 -8.942 1.00 0.00 C ATOM 92 OE1 GLN A 6 -1.897 4.932 -8.773 1.00 0.00 O ATOM 93 NE2 GLN A 6 -2.868 3.426 -10.010 1.00 0.00 N ATOM 0 H GLN A 6 -4.514 2.120 -4.997 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.502 0.658 -7.312 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.755 3.187 -7.072 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.451 3.164 -5.901 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.822 2.878 -7.530 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.778 1.710 -8.420 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.126 2.450 -10.159 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.132 4.134 -10.696 1.00 0.00 H new ATOM 102 N LYS A 7 -1.452 -0.438 -6.599 1.00 0.00 N ATOM 103 CA LYS A 7 -0.259 -1.239 -6.178 1.00 0.00 C ATOM 104 C LYS A 7 0.876 -0.397 -5.561 1.00 0.00 C ATOM 105 O LYS A 7 1.548 0.351 -6.246 1.00 0.00 O ATOM 106 CB LYS A 7 0.278 -2.018 -7.416 1.00 0.00 C ATOM 107 CG LYS A 7 0.680 -3.468 -7.020 1.00 0.00 C ATOM 108 CD LYS A 7 1.971 -3.491 -6.153 1.00 0.00 C ATOM 109 CE LYS A 7 3.219 -3.305 -7.028 1.00 0.00 C ATOM 110 NZ LYS A 7 4.417 -3.149 -6.157 1.00 0.00 N ATOM 0 H LYS A 7 -1.807 -0.670 -7.527 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.590 -1.916 -5.391 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.485 -2.046 -8.194 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.140 -1.497 -7.834 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.137 -3.934 -6.469 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.836 -4.061 -7.921 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.925 -2.700 -5.404 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.036 -4.437 -5.615 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.345 -4.164 -7.688 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.102 -2.428 -7.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.919 -2.274 -6.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.119 -3.100 -5.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.051 -3.963 -6.289 1.00 0.00 H new ATOM 124 N CYS A 8 1.030 -0.559 -4.270 1.00 0.00 N ATOM 125 CA CYS A 8 2.083 0.169 -3.497 1.00 0.00 C ATOM 126 C CYS A 8 2.706 -0.765 -2.456 1.00 0.00 C ATOM 127 O CYS A 8 2.112 -1.748 -2.057 1.00 0.00 O ATOM 128 CB CYS A 8 1.447 1.371 -2.807 1.00 0.00 C ATOM 129 SG CYS A 8 0.049 1.085 -1.693 1.00 0.00 S ATOM 0 H CYS A 8 0.453 -1.183 -3.705 1.00 0.00 H new ATOM 0 HA CYS A 8 2.868 0.508 -4.173 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.226 1.878 -2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.117 2.063 -3.582 1.00 0.00 H new ATOM 134 N PHE A 9 3.898 -0.415 -2.049 1.00 0.00 N ATOM 135 CA PHE A 9 4.642 -1.226 -1.035 1.00 0.00 C ATOM 136 C PHE A 9 4.322 -0.741 0.379 1.00 0.00 C ATOM 137 O PHE A 9 4.144 0.441 0.608 1.00 0.00 O ATOM 138 CB PHE A 9 6.162 -1.101 -1.283 1.00 0.00 C ATOM 139 CG PHE A 9 6.461 -1.207 -2.787 1.00 0.00 C ATOM 140 CD1 PHE A 9 6.447 -0.075 -3.583 1.00 0.00 C ATOM 141 CD2 PHE A 9 6.742 -2.431 -3.364 1.00 0.00 C ATOM 142 CE1 PHE A 9 6.708 -0.165 -4.932 1.00 0.00 C ATOM 143 CE2 PHE A 9 7.004 -2.522 -4.716 1.00 0.00 C ATOM 144 CZ PHE A 9 6.988 -1.390 -5.500 1.00 0.00 C ATOM 0 H PHE A 9 4.396 0.411 -2.380 1.00 0.00 H new ATOM 0 HA PHE A 9 4.335 -2.267 -1.131 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.524 -0.148 -0.898 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.692 -1.885 -0.742 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.230 0.887 -3.143 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.757 -3.322 -2.753 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.693 0.724 -5.545 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.222 -3.482 -5.160 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.194 -1.461 -6.558 1.00 0.00 H new ATOM 154 N GLN A 10 4.260 -1.689 1.281 1.00 0.00 N ATOM 155 CA GLN A 10 3.964 -1.396 2.711 1.00 0.00 C ATOM 156 C GLN A 10 4.996 -0.397 3.252 1.00 0.00 C ATOM 157 O GLN A 10 4.697 0.429 4.092 1.00 0.00 O ATOM 158 CB GLN A 10 4.037 -2.705 3.531 1.00 0.00 C ATOM 159 CG GLN A 10 2.766 -3.557 3.312 1.00 0.00 C ATOM 160 CD GLN A 10 2.869 -4.306 1.976 1.00 0.00 C ATOM 161 OE1 GLN A 10 2.412 -3.734 0.898 1.00 0.00 O flip ATOM 162 NE2 GLN A 10 3.365 -5.412 1.899 1.00 0.00 N flip ATOM 0 H GLN A 10 4.406 -2.678 1.077 1.00 0.00 H new ATOM 0 HA GLN A 10 2.965 -0.969 2.795 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.918 -3.275 3.238 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.146 -2.471 4.590 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.647 -4.268 4.130 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.883 -2.918 3.314 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.726 -5.869 2.737 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.421 -5.884 0.997 1.00 0.00 H new ATOM 171 N HIS A 11 6.187 -0.530 2.724 1.00 0.00 N ATOM 172 CA HIS A 11 7.326 0.343 3.115 1.00 0.00 C ATOM 173 C HIS A 11 7.229 1.693 2.396 1.00 0.00 C ATOM 174 O HIS A 11 7.260 2.734 3.024 1.00 0.00 O ATOM 175 CB HIS A 11 8.632 -0.381 2.744 1.00 0.00 C ATOM 176 CG HIS A 11 9.796 0.320 3.441 1.00 0.00 C ATOM 177 ND1 HIS A 11 10.626 1.133 2.874 1.00 0.00 N ATOM 178 CD2 HIS A 11 10.212 0.261 4.757 1.00 0.00 C ATOM 179 CE1 HIS A 11 11.486 1.550 3.747 1.00 0.00 C ATOM 180 NE2 HIS A 11 11.266 1.034 4.933 1.00 0.00 N ATOM 0 H HIS A 11 6.419 -1.229 2.018 1.00 0.00 H new ATOM 0 HA HIS A 11 7.304 0.538 4.187 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.584 -1.427 3.048 1.00 0.00 H new ATOM 0 HB3 HIS A 11 8.776 -0.370 1.664 1.00 0.00 H new ATOM 0 HD2 HIS A 11 9.743 -0.331 5.529 1.00 0.00 H new ATOM 0 HE1 HIS A 11 12.288 2.239 3.526 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.790 1.194 5.794 1.00 0.00 H new ATOM 188 N LEU A 12 7.116 1.619 1.094 1.00 0.00 N ATOM 189 CA LEU A 12 7.012 2.853 0.255 1.00 0.00 C ATOM 190 C LEU A 12 5.534 3.127 -0.048 1.00 0.00 C ATOM 191 O LEU A 12 5.096 3.142 -1.183 1.00 0.00 O ATOM 192 CB LEU A 12 7.813 2.635 -1.049 1.00 0.00 C ATOM 193 CG LEU A 12 9.323 2.435 -0.716 1.00 0.00 C ATOM 194 CD1 LEU A 12 9.740 0.994 -1.076 1.00 0.00 C ATOM 195 CD2 LEU A 12 10.174 3.429 -1.536 1.00 0.00 C ATOM 0 H LEU A 12 7.091 0.745 0.569 1.00 0.00 H new ATOM 0 HA LEU A 12 7.424 3.715 0.781 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.430 1.764 -1.580 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.688 3.492 -1.711 1.00 0.00 H new ATOM 0 HG LEU A 12 9.483 2.611 0.348 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.796 0.852 -0.844 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.143 0.288 -0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.576 0.823 -2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.229 3.286 -1.300 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.013 3.254 -2.600 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.882 4.449 -1.287 1.00 0.00 H new ATOM 207 N ASP A 13 4.812 3.335 1.025 1.00 0.00 N ATOM 208 CA ASP A 13 3.352 3.621 0.934 1.00 0.00 C ATOM 209 C ASP A 13 3.192 5.106 0.574 1.00 0.00 C ATOM 210 O ASP A 13 3.011 5.966 1.415 1.00 0.00 O ATOM 211 CB ASP A 13 2.696 3.277 2.310 1.00 0.00 C ATOM 212 CG ASP A 13 3.497 3.872 3.489 1.00 0.00 C ATOM 213 OD1 ASP A 13 4.456 3.226 3.883 1.00 0.00 O ATOM 214 OD2 ASP A 13 3.107 4.939 3.934 1.00 0.00 O ATOM 0 H ASP A 13 5.182 3.318 1.975 1.00 0.00 H new ATOM 0 HA ASP A 13 2.859 3.021 0.169 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.676 3.660 2.333 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.632 2.195 2.423 1.00 0.00 H new ATOM 219 N ASP A 14 3.266 5.351 -0.708 1.00 0.00 N ATOM 220 CA ASP A 14 3.139 6.729 -1.253 1.00 0.00 C ATOM 221 C ASP A 14 1.671 7.076 -1.539 1.00 0.00 C ATOM 222 O ASP A 14 1.381 7.990 -2.289 1.00 0.00 O ATOM 223 CB ASP A 14 3.995 6.783 -2.528 1.00 0.00 C ATOM 224 CG ASP A 14 3.433 5.827 -3.600 1.00 0.00 C ATOM 225 OD1 ASP A 14 3.701 4.643 -3.469 1.00 0.00 O ATOM 226 OD2 ASP A 14 2.769 6.335 -4.490 1.00 0.00 O ATOM 0 H ASP A 14 3.413 4.632 -1.416 1.00 0.00 H new ATOM 0 HA ASP A 14 3.487 7.468 -0.532 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.015 7.801 -2.916 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.024 6.511 -2.293 1.00 0.00 H new ATOM 231 N CYS A 15 0.790 6.328 -0.924 1.00 0.00 N ATOM 232 CA CYS A 15 -0.668 6.546 -1.104 1.00 0.00 C ATOM 233 C CYS A 15 -1.110 7.863 -0.484 1.00 0.00 C ATOM 234 O CYS A 15 -0.413 8.450 0.321 1.00 0.00 O ATOM 235 CB CYS A 15 -1.413 5.385 -0.454 1.00 0.00 C ATOM 236 SG CYS A 15 -0.871 3.721 -0.904 1.00 0.00 S ATOM 0 H CYS A 15 1.030 5.562 -0.294 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.894 6.593 -2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.329 5.490 0.628 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.470 5.477 -0.702 1.00 0.00 H new ATOM 241 N CYS A 16 -2.277 8.278 -0.897 1.00 0.00 N ATOM 242 CA CYS A 16 -2.859 9.549 -0.387 1.00 0.00 C ATOM 243 C CYS A 16 -3.147 9.330 1.109 1.00 0.00 C ATOM 244 O CYS A 16 -3.022 10.228 1.919 1.00 0.00 O ATOM 245 CB CYS A 16 -4.142 9.835 -1.183 1.00 0.00 C ATOM 246 SG CYS A 16 -4.538 11.578 -1.444 1.00 0.00 S ATOM 0 H CYS A 16 -2.857 7.783 -1.574 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.193 10.404 -0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.057 9.352 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.979 9.366 -0.666 1.00 0.00 H new ATOM 251 N SER A 17 -3.526 8.111 1.400 1.00 0.00 N ATOM 252 CA SER A 17 -3.852 7.665 2.779 1.00 0.00 C ATOM 253 C SER A 17 -2.585 7.119 3.473 1.00 0.00 C ATOM 254 O SER A 17 -2.596 6.864 4.661 1.00 0.00 O ATOM 255 CB SER A 17 -4.920 6.578 2.667 1.00 0.00 C ATOM 256 OG SER A 17 -4.294 5.538 1.925 1.00 0.00 O ATOM 0 H SER A 17 -3.625 7.377 0.699 1.00 0.00 H new ATOM 0 HA SER A 17 -4.222 8.496 3.379 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.236 6.229 3.650 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.811 6.948 2.159 1.00 0.00 H new ATOM 0 HG SER A 17 -4.980 4.969 1.517 1.00 0.00 H new ATOM 262 N ARG A 18 -1.538 6.961 2.695 1.00 0.00 N ATOM 263 CA ARG A 18 -0.219 6.438 3.189 1.00 0.00 C ATOM 264 C ARG A 18 -0.397 5.046 3.823 1.00 0.00 C ATOM 265 O ARG A 18 0.375 4.633 4.667 1.00 0.00 O ATOM 266 CB ARG A 18 0.377 7.422 4.240 1.00 0.00 C ATOM 267 CG ARG A 18 0.479 8.852 3.654 1.00 0.00 C ATOM 268 CD ARG A 18 -0.532 9.781 4.350 1.00 0.00 C ATOM 269 NE ARG A 18 -0.685 11.009 3.517 1.00 0.00 N ATOM 270 CZ ARG A 18 -1.168 12.095 4.055 1.00 0.00 C ATOM 271 NH1 ARG A 18 -0.368 12.875 4.729 1.00 0.00 N ATOM 272 NH2 ARG A 18 -2.434 12.368 3.904 1.00 0.00 N ATOM 0 H ARG A 18 -1.544 7.182 1.699 1.00 0.00 H new ATOM 0 HA ARG A 18 0.463 6.354 2.343 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.250 7.433 5.132 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.364 7.079 4.548 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.490 9.237 3.787 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.285 8.829 2.582 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.492 9.279 4.467 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.184 10.041 5.350 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.414 11.000 2.534 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.618 12.632 4.828 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.728 13.728 5.156 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.032 11.736 3.371 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.826 13.213 4.319 1.00 0.00 H new ATOM 286 N LYS A 19 -1.427 4.369 3.379 1.00 0.00 N ATOM 287 CA LYS A 19 -1.756 3.007 3.877 1.00 0.00 C ATOM 288 C LYS A 19 -1.792 2.025 2.700 1.00 0.00 C ATOM 289 O LYS A 19 -2.524 2.233 1.752 1.00 0.00 O ATOM 290 CB LYS A 19 -3.121 3.076 4.560 1.00 0.00 C ATOM 291 CG LYS A 19 -2.986 3.552 6.024 1.00 0.00 C ATOM 292 CD LYS A 19 -2.634 2.353 6.937 1.00 0.00 C ATOM 293 CE LYS A 19 -2.770 2.775 8.409 1.00 0.00 C ATOM 294 NZ LYS A 19 -2.425 1.631 9.298 1.00 0.00 N ATOM 0 H LYS A 19 -2.070 4.720 2.670 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.004 2.660 4.586 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.772 3.757 4.011 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.594 2.094 4.535 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.212 4.316 6.097 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.918 4.010 6.354 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.296 1.514 6.725 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.617 2.015 6.736 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.113 3.619 8.617 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.789 3.108 8.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.519 1.923 10.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.069 0.837 9.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.445 1.333 9.116 1.00 0.00 H new ATOM 308 N CYS A 20 -0.996 0.991 2.804 1.00 0.00 N ATOM 309 CA CYS A 20 -0.912 -0.056 1.755 1.00 0.00 C ATOM 310 C CYS A 20 -1.174 -1.402 2.443 1.00 0.00 C ATOM 311 O CYS A 20 -0.381 -1.854 3.247 1.00 0.00 O ATOM 312 CB CYS A 20 0.482 0.037 1.158 1.00 0.00 C ATOM 313 SG CYS A 20 0.770 1.508 0.147 1.00 0.00 S ATOM 0 H CYS A 20 -0.382 0.830 3.603 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.639 0.061 0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.212 0.020 1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.662 -0.848 0.548 1.00 0.00 H new ATOM 318 N ASN A 21 -2.288 -1.999 2.101 1.00 0.00 N ATOM 319 CA ASN A 21 -2.683 -3.317 2.691 1.00 0.00 C ATOM 320 C ASN A 21 -1.745 -4.488 2.343 1.00 0.00 C ATOM 321 O ASN A 21 -0.731 -4.324 1.691 1.00 0.00 O ATOM 322 CB ASN A 21 -4.124 -3.635 2.221 1.00 0.00 C ATOM 323 CG ASN A 21 -4.196 -3.870 0.703 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.208 -3.934 -0.004 1.00 0.00 O ATOM 325 ND2 ASN A 21 -5.370 -4.010 0.160 1.00 0.00 N ATOM 0 H ASN A 21 -2.953 -1.622 1.426 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.615 -3.217 3.774 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.488 -4.520 2.743 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.784 -2.811 2.492 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.452 -4.171 -0.844 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.209 -3.959 0.738 1.00 0.00 H new ATOM 332 N ARG A 22 -2.150 -5.643 2.810 1.00 0.00 N ATOM 333 CA ARG A 22 -1.405 -6.907 2.598 1.00 0.00 C ATOM 334 C ARG A 22 -1.356 -7.334 1.125 1.00 0.00 C ATOM 335 O ARG A 22 -0.538 -8.151 0.748 1.00 0.00 O ATOM 336 CB ARG A 22 -2.079 -8.003 3.450 1.00 0.00 C ATOM 337 CG ARG A 22 -3.539 -8.244 2.985 1.00 0.00 C ATOM 338 CD ARG A 22 -4.137 -9.434 3.752 1.00 0.00 C ATOM 339 NE ARG A 22 -4.273 -9.052 5.189 1.00 0.00 N ATOM 340 CZ ARG A 22 -4.241 -9.977 6.111 1.00 0.00 C ATOM 341 NH1 ARG A 22 -3.086 -10.442 6.499 1.00 0.00 N ATOM 342 NH2 ARG A 22 -5.367 -10.405 6.612 1.00 0.00 N ATOM 0 H ARG A 22 -3.006 -5.757 3.353 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.369 -6.752 2.900 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.511 -8.930 3.373 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.071 -7.710 4.500 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.138 -7.350 3.157 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.562 -8.441 1.913 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.109 -9.702 3.338 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.496 -10.310 3.652 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.390 -8.073 5.450 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.226 -10.083 6.084 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.042 -11.164 7.218 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.251 -10.018 6.283 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.363 -11.127 7.333 1.00 0.00 H new ATOM 356 N PHE A 23 -2.233 -6.761 0.339 1.00 0.00 N ATOM 357 CA PHE A 23 -2.298 -7.085 -1.111 1.00 0.00 C ATOM 358 C PHE A 23 -1.361 -6.147 -1.885 1.00 0.00 C ATOM 359 O PHE A 23 -1.429 -6.058 -3.095 1.00 0.00 O ATOM 360 CB PHE A 23 -3.756 -6.910 -1.550 1.00 0.00 C ATOM 361 CG PHE A 23 -4.649 -7.921 -0.808 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.662 -9.251 -1.188 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.450 -7.516 0.246 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.460 -10.160 -0.524 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.248 -8.426 0.910 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.254 -9.748 0.525 1.00 0.00 C ATOM 0 H PHE A 23 -2.916 -6.071 0.651 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.976 -8.107 -1.311 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.089 -5.894 -1.340 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.841 -7.057 -2.627 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.043 -9.580 -2.010 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.451 -6.480 0.551 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.463 -11.197 -0.827 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.868 -8.101 1.732 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.879 -10.460 1.043 1.00 0.00 H new ATOM 376 N ASN A 24 -0.511 -5.481 -1.137 1.00 0.00 N ATOM 377 CA ASN A 24 0.481 -4.520 -1.703 1.00 0.00 C ATOM 378 C ASN A 24 -0.216 -3.525 -2.627 1.00 0.00 C ATOM 379 O ASN A 24 0.256 -3.201 -3.696 1.00 0.00 O ATOM 380 CB ASN A 24 1.570 -5.332 -2.454 1.00 0.00 C ATOM 381 CG ASN A 24 2.335 -6.168 -1.418 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.476 -5.899 -1.104 1.00 0.00 O ATOM 383 ND2 ASN A 24 1.740 -7.190 -0.864 1.00 0.00 N ATOM 0 H ASN A 24 -0.466 -5.571 -0.122 1.00 0.00 H new ATOM 0 HA ASN A 24 0.951 -3.943 -0.907 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.114 -5.978 -3.204 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.250 -4.662 -2.981 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.234 -7.755 -0.173 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.781 -7.423 -1.122 1.00 0.00 H new ATOM 390 N LYS A 25 -1.347 -3.087 -2.139 1.00 0.00 N ATOM 391 CA LYS A 25 -2.207 -2.106 -2.851 1.00 0.00 C ATOM 392 C LYS A 25 -2.615 -1.047 -1.826 1.00 0.00 C ATOM 393 O LYS A 25 -2.651 -1.331 -0.644 1.00 0.00 O ATOM 394 CB LYS A 25 -3.416 -2.856 -3.393 1.00 0.00 C ATOM 395 CG LYS A 25 -3.098 -3.369 -4.812 1.00 0.00 C ATOM 396 CD LYS A 25 -4.302 -4.164 -5.352 1.00 0.00 C ATOM 397 CE LYS A 25 -4.212 -4.253 -6.886 1.00 0.00 C ATOM 398 NZ LYS A 25 -5.035 -5.394 -7.376 1.00 0.00 N ATOM 0 H LYS A 25 -1.721 -3.385 -1.238 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.700 -1.622 -3.686 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.665 -3.691 -2.738 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.286 -2.200 -3.417 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.876 -2.531 -5.472 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.211 -4.002 -4.791 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.314 -5.164 -4.919 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.233 -3.678 -5.059 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.561 -3.323 -7.334 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.174 -4.384 -7.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.970 -5.449 -8.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.683 -6.280 -6.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.027 -5.251 -7.098 1.00 0.00 H new ATOM 412 N CYS A 26 -2.915 0.142 -2.286 1.00 0.00 N ATOM 413 CA CYS A 26 -3.315 1.217 -1.339 1.00 0.00 C ATOM 414 C CYS A 26 -4.664 0.927 -0.677 1.00 0.00 C ATOM 415 O CYS A 26 -5.379 0.019 -1.054 1.00 0.00 O ATOM 416 CB CYS A 26 -3.381 2.542 -2.102 1.00 0.00 C ATOM 417 SG CYS A 26 -1.821 3.288 -2.635 1.00 0.00 S ATOM 0 H CYS A 26 -2.899 0.410 -3.270 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.572 1.270 -0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.998 2.388 -2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.900 3.265 -1.473 1.00 0.00 H new ATOM 422 N VAL A 27 -4.944 1.738 0.306 1.00 0.00 N ATOM 423 CA VAL A 27 -6.212 1.630 1.090 1.00 0.00 C ATOM 424 C VAL A 27 -6.993 2.960 0.994 1.00 0.00 C ATOM 425 O VAL A 27 -8.204 2.885 1.118 1.00 0.00 O ATOM 426 CB VAL A 27 -5.842 1.296 2.564 1.00 0.00 C ATOM 427 CG1 VAL A 27 -7.123 1.050 3.395 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.972 0.014 2.597 1.00 0.00 C ATOM 429 OXT VAL A 27 -6.344 3.977 0.802 1.00 0.00 O ATOM 0 H VAL A 27 -4.329 2.494 0.608 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.850 0.840 0.694 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.292 2.137 2.987 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.850 0.817 4.424 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.745 1.945 3.378 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.678 0.214 2.969 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.711 -0.222 3.629 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.531 -0.816 2.165 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.061 0.177 2.021 1.00 0.00 H new TER 439 VAL A 27