USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 207 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 Single : A 1 CYS N :NH3+ -130:sc= 0.00908 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.101 X(o=-0.1,f=-0.47) USER MOD Single : A 6 GLN : amide:sc= -0.512 K(o=-0.51,f=-2.5) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.153 K(o=-0.15,f=-2!) USER MOD Single : A 11 HIS : no HD1:sc= -0.0261 X(o=-0.026,f=0) USER MOD Single : A 17 SER OG : rot -157:sc= 0.729 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.602 F(o=-7.8!,f=-0.6) USER MOD Single : A 24 ASN : amide:sc= -0.0637 X(o=-0.064,f=-0.13) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.937 12.578 -5.151 1.00 0.00 N ATOM 2 CA CYS A 1 -1.091 11.442 -4.199 1.00 0.00 C ATOM 3 C CYS A 1 -1.580 10.214 -4.982 1.00 0.00 C ATOM 4 O CYS A 1 -2.350 10.346 -5.914 1.00 0.00 O ATOM 5 CB CYS A 1 -2.104 11.850 -3.097 1.00 0.00 C ATOM 6 SG CYS A 1 -3.877 11.578 -3.354 1.00 0.00 S ATOM 0 H1 CYS A 1 0.001 13.011 -5.027 1.00 0.00 H new ATOM 0 H2 CYS A 1 -1.031 12.229 -6.126 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.673 13.289 -4.966 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.143 11.195 -3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.823 11.321 -2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.963 12.914 -2.904 1.00 0.00 H new ATOM 13 N ARG A 2 -1.121 9.050 -4.584 1.00 0.00 N ATOM 14 CA ARG A 2 -1.537 7.796 -5.288 1.00 0.00 C ATOM 15 C ARG A 2 -2.967 7.427 -4.880 1.00 0.00 C ATOM 16 O ARG A 2 -3.306 7.437 -3.713 1.00 0.00 O ATOM 17 CB ARG A 2 -0.542 6.678 -4.909 1.00 0.00 C ATOM 18 CG ARG A 2 -0.677 5.450 -5.839 1.00 0.00 C ATOM 19 CD ARG A 2 0.254 5.584 -7.057 1.00 0.00 C ATOM 20 NE ARG A 2 -0.370 6.543 -8.016 1.00 0.00 N ATOM 21 CZ ARG A 2 0.351 7.490 -8.552 1.00 0.00 C ATOM 22 NH1 ARG A 2 0.757 8.477 -7.801 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.639 7.417 -9.822 1.00 0.00 N ATOM 0 H ARG A 2 -0.478 8.915 -3.804 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.525 7.936 -6.369 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.476 7.064 -4.962 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.714 6.373 -3.877 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.434 4.542 -5.288 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.710 5.353 -6.174 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.236 5.941 -6.747 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.402 4.614 -7.531 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.359 6.458 -8.252 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.510 8.500 -6.812 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.321 9.225 -8.203 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.302 6.630 -10.377 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.201 8.147 -10.260 1.00 0.00 H new ATOM 37 N ILE A 3 -3.755 7.108 -5.872 1.00 0.00 N ATOM 38 CA ILE A 3 -5.184 6.726 -5.659 1.00 0.00 C ATOM 39 C ILE A 3 -5.315 5.439 -4.806 1.00 0.00 C ATOM 40 O ILE A 3 -4.375 4.669 -4.748 1.00 0.00 O ATOM 41 CB ILE A 3 -5.815 6.563 -7.077 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.197 5.331 -7.809 1.00 0.00 C ATOM 43 CG2 ILE A 3 -5.543 7.865 -7.892 1.00 0.00 C ATOM 44 CD1 ILE A 3 -5.733 5.202 -9.255 1.00 0.00 C ATOM 0 H ILE A 3 -3.460 7.096 -6.848 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.712 7.494 -5.093 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.889 6.398 -6.986 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.111 5.426 -7.830 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.427 4.423 -7.252 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.977 7.769 -8.887 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.993 8.715 -7.380 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.468 8.022 -7.979 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.281 4.334 -9.734 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.816 5.081 -9.232 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.480 6.100 -9.818 1.00 0.00 H new ATOM 71 N ASN A 5 -6.318 1.623 -3.491 1.00 0.00 N ATOM 72 CA ASN A 5 -6.115 0.266 -4.100 1.00 0.00 C ATOM 73 C ASN A 5 -4.993 0.192 -5.156 1.00 0.00 C ATOM 74 O ASN A 5 -4.838 -0.820 -5.812 1.00 0.00 O ATOM 75 CB ASN A 5 -7.493 -0.206 -4.708 1.00 0.00 C ATOM 76 CG ASN A 5 -7.676 0.161 -6.194 1.00 0.00 C ATOM 77 OD1 ASN A 5 -7.205 -0.523 -7.080 1.00 0.00 O ATOM 78 ND2 ASN A 5 -8.356 1.230 -6.509 1.00 0.00 N ATOM 0 HA ASN A 5 -5.779 -0.400 -3.306 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.577 -1.287 -4.597 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.305 0.237 -4.131 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.486 1.481 -7.489 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.757 1.814 -5.775 1.00 0.00 H new ATOM 85 N GLN A 6 -4.237 1.250 -5.298 1.00 0.00 N ATOM 86 CA GLN A 6 -3.130 1.261 -6.296 1.00 0.00 C ATOM 87 C GLN A 6 -1.896 0.560 -5.724 1.00 0.00 C ATOM 88 O GLN A 6 -1.593 0.699 -4.554 1.00 0.00 O ATOM 89 CB GLN A 6 -2.802 2.715 -6.645 1.00 0.00 C ATOM 90 CG GLN A 6 -2.124 2.793 -8.030 1.00 0.00 C ATOM 91 CD GLN A 6 -3.125 2.535 -9.172 1.00 0.00 C ATOM 92 OE1 GLN A 6 -4.303 2.310 -8.971 1.00 0.00 O ATOM 93 NE2 GLN A 6 -2.680 2.561 -10.399 1.00 0.00 N ATOM 0 H GLN A 6 -4.341 2.111 -4.761 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.437 0.727 -7.195 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.715 3.311 -6.645 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.144 3.139 -5.886 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.672 3.776 -8.158 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.317 2.062 -8.082 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.694 2.749 -10.580 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.318 2.394 -11.177 1.00 0.00 H new ATOM 102 N LYS A 7 -1.230 -0.171 -6.583 1.00 0.00 N ATOM 103 CA LYS A 7 -0.001 -0.921 -6.187 1.00 0.00 C ATOM 104 C LYS A 7 1.013 -0.010 -5.486 1.00 0.00 C ATOM 105 O LYS A 7 1.522 0.927 -6.071 1.00 0.00 O ATOM 106 CB LYS A 7 0.643 -1.527 -7.446 1.00 0.00 C ATOM 107 CG LYS A 7 1.863 -2.416 -7.056 1.00 0.00 C ATOM 108 CD LYS A 7 1.573 -3.893 -7.378 1.00 0.00 C ATOM 109 CE LYS A 7 1.733 -4.145 -8.898 1.00 0.00 C ATOM 110 NZ LYS A 7 2.142 -5.555 -9.141 1.00 0.00 N ATOM 0 H LYS A 7 -1.493 -0.281 -7.562 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.288 -1.706 -5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.092 -2.123 -7.987 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.965 -0.731 -8.117 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.750 -2.086 -7.597 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.078 -2.304 -5.993 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.254 -4.536 -6.821 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.562 -4.151 -7.063 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.794 -3.937 -9.410 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.478 -3.465 -9.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.247 -5.715 -10.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.049 -5.740 -8.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.416 -6.197 -8.763 1.00 0.00 H new ATOM 124 N CYS A 8 1.261 -0.326 -4.242 1.00 0.00 N ATOM 125 CA CYS A 8 2.226 0.460 -3.421 1.00 0.00 C ATOM 126 C CYS A 8 3.046 -0.478 -2.541 1.00 0.00 C ATOM 127 O CYS A 8 2.616 -1.573 -2.228 1.00 0.00 O ATOM 128 CB CYS A 8 1.444 1.448 -2.566 1.00 0.00 C ATOM 129 SG CYS A 8 0.135 0.825 -1.484 1.00 0.00 S ATOM 0 H CYS A 8 0.827 -1.109 -3.753 1.00 0.00 H new ATOM 0 HA CYS A 8 2.913 1.004 -4.069 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.160 1.983 -1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.996 2.181 -3.237 1.00 0.00 H new ATOM 134 N PHE A 9 4.207 -0.001 -2.175 1.00 0.00 N ATOM 135 CA PHE A 9 5.136 -0.794 -1.317 1.00 0.00 C ATOM 136 C PHE A 9 5.165 -0.269 0.115 1.00 0.00 C ATOM 137 O PHE A 9 4.963 0.906 0.355 1.00 0.00 O ATOM 138 CB PHE A 9 6.535 -0.723 -1.937 1.00 0.00 C ATOM 139 CG PHE A 9 6.494 -1.449 -3.292 1.00 0.00 C ATOM 140 CD1 PHE A 9 5.997 -0.816 -4.419 1.00 0.00 C ATOM 141 CD2 PHE A 9 6.948 -2.750 -3.399 1.00 0.00 C ATOM 142 CE1 PHE A 9 5.953 -1.473 -5.630 1.00 0.00 C ATOM 143 CE2 PHE A 9 6.905 -3.408 -4.609 1.00 0.00 C ATOM 144 CZ PHE A 9 6.407 -2.771 -5.726 1.00 0.00 C ATOM 0 H PHE A 9 4.556 0.920 -2.439 1.00 0.00 H new ATOM 0 HA PHE A 9 4.789 -1.826 -1.271 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.840 0.315 -2.070 1.00 0.00 H new ATOM 0 HB3 PHE A 9 7.268 -1.188 -1.278 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.641 0.201 -4.348 1.00 0.00 H new ATOM 0 HD2 PHE A 9 7.339 -3.255 -2.528 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.563 -0.971 -6.503 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.262 -4.425 -4.683 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.373 -3.288 -6.674 1.00 0.00 H new ATOM 154 N GLN A 10 5.416 -1.175 1.023 1.00 0.00 N ATOM 155 CA GLN A 10 5.486 -0.831 2.467 1.00 0.00 C ATOM 156 C GLN A 10 6.664 0.130 2.692 1.00 0.00 C ATOM 157 O GLN A 10 6.627 0.980 3.560 1.00 0.00 O ATOM 158 CB GLN A 10 5.675 -2.138 3.259 1.00 0.00 C ATOM 159 CG GLN A 10 4.301 -2.868 3.371 1.00 0.00 C ATOM 160 CD GLN A 10 4.403 -4.363 3.019 1.00 0.00 C ATOM 161 OE1 GLN A 10 5.463 -4.923 2.824 1.00 0.00 O ATOM 162 NE2 GLN A 10 3.296 -5.050 2.933 1.00 0.00 N ATOM 0 H GLN A 10 5.579 -2.160 0.816 1.00 0.00 H new ATOM 0 HA GLN A 10 4.574 -0.338 2.804 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.402 -2.779 2.760 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.069 -1.923 4.252 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.917 -2.761 4.386 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.582 -2.389 2.706 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.398 -4.593 3.094 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.329 -6.044 2.705 1.00 0.00 H new ATOM 171 N HIS A 11 7.670 -0.060 1.877 1.00 0.00 N ATOM 172 CA HIS A 11 8.908 0.772 1.932 1.00 0.00 C ATOM 173 C HIS A 11 8.597 2.139 1.306 1.00 0.00 C ATOM 174 O HIS A 11 8.936 3.168 1.857 1.00 0.00 O ATOM 175 CB HIS A 11 10.021 0.043 1.140 1.00 0.00 C ATOM 176 CG HIS A 11 11.203 -0.304 2.051 1.00 0.00 C ATOM 177 ND1 HIS A 11 12.436 -0.014 1.798 1.00 0.00 N ATOM 178 CD2 HIS A 11 11.253 -0.960 3.271 1.00 0.00 C ATOM 179 CE1 HIS A 11 13.193 -0.442 2.756 1.00 0.00 C ATOM 180 NE2 HIS A 11 12.499 -1.038 3.694 1.00 0.00 N ATOM 0 H HIS A 11 7.683 -0.780 1.154 1.00 0.00 H new ATOM 0 HA HIS A 11 9.244 0.920 2.958 1.00 0.00 H new ATOM 0 HB2 HIS A 11 9.620 -0.868 0.696 1.00 0.00 H new ATOM 0 HB3 HIS A 11 10.362 0.674 0.320 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.395 -1.351 3.799 1.00 0.00 H new ATOM 0 HE1 HIS A 11 14.266 -0.323 2.780 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.844 -1.464 4.554 1.00 0.00 H new ATOM 188 N LEU A 12 7.957 2.084 0.164 1.00 0.00 N ATOM 189 CA LEU A 12 7.573 3.318 -0.587 1.00 0.00 C ATOM 190 C LEU A 12 6.040 3.422 -0.603 1.00 0.00 C ATOM 191 O LEU A 12 5.396 3.235 -1.618 1.00 0.00 O ATOM 192 CB LEU A 12 8.143 3.219 -2.026 1.00 0.00 C ATOM 193 CG LEU A 12 9.699 3.147 -1.998 1.00 0.00 C ATOM 194 CD1 LEU A 12 10.212 2.846 -3.421 1.00 0.00 C ATOM 195 CD2 LEU A 12 10.299 4.493 -1.515 1.00 0.00 C ATOM 0 H LEU A 12 7.678 1.214 -0.289 1.00 0.00 H new ATOM 0 HA LEU A 12 7.979 4.212 -0.113 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.742 2.335 -2.521 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.824 4.083 -2.609 1.00 0.00 H new ATOM 0 HG LEU A 12 10.005 2.360 -1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.301 2.794 -3.412 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.806 1.893 -3.760 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.893 3.638 -4.098 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.387 4.423 -1.502 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.995 5.291 -2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.938 4.713 -0.510 1.00 0.00 H new ATOM 207 N ASP A 13 5.509 3.721 0.557 1.00 0.00 N ATOM 208 CA ASP A 13 4.029 3.861 0.720 1.00 0.00 C ATOM 209 C ASP A 13 3.650 5.306 0.360 1.00 0.00 C ATOM 210 O ASP A 13 3.465 6.161 1.205 1.00 0.00 O ATOM 211 CB ASP A 13 3.644 3.519 2.195 1.00 0.00 C ATOM 212 CG ASP A 13 4.578 4.208 3.212 1.00 0.00 C ATOM 213 OD1 ASP A 13 5.671 3.696 3.392 1.00 0.00 O ATOM 214 OD2 ASP A 13 4.138 5.211 3.753 1.00 0.00 O ATOM 0 H ASP A 13 6.047 3.876 1.410 1.00 0.00 H new ATOM 0 HA ASP A 13 3.488 3.177 0.066 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.615 3.827 2.382 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.685 2.439 2.339 1.00 0.00 H new ATOM 219 N ASP A 14 3.552 5.515 -0.927 1.00 0.00 N ATOM 220 CA ASP A 14 3.200 6.847 -1.499 1.00 0.00 C ATOM 221 C ASP A 14 1.676 7.025 -1.645 1.00 0.00 C ATOM 222 O ASP A 14 1.221 7.880 -2.383 1.00 0.00 O ATOM 223 CB ASP A 14 3.904 6.951 -2.864 1.00 0.00 C ATOM 224 CG ASP A 14 3.588 5.700 -3.713 1.00 0.00 C ATOM 225 OD1 ASP A 14 2.494 5.666 -4.255 1.00 0.00 O ATOM 226 OD2 ASP A 14 4.459 4.846 -3.769 1.00 0.00 O ATOM 0 H ASP A 14 3.707 4.791 -1.628 1.00 0.00 H new ATOM 0 HA ASP A 14 3.531 7.641 -0.830 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.574 7.849 -3.386 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.981 7.043 -2.722 1.00 0.00 H new ATOM 231 N CYS A 15 0.930 6.212 -0.936 1.00 0.00 N ATOM 232 CA CYS A 15 -0.555 6.293 -0.998 1.00 0.00 C ATOM 233 C CYS A 15 -1.074 7.595 -0.399 1.00 0.00 C ATOM 234 O CYS A 15 -0.446 8.183 0.461 1.00 0.00 O ATOM 235 CB CYS A 15 -1.125 5.102 -0.246 1.00 0.00 C ATOM 236 SG CYS A 15 -0.719 3.475 -0.914 1.00 0.00 S ATOM 0 H CYS A 15 1.294 5.491 -0.313 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.871 6.275 -2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.774 5.147 0.785 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.210 5.201 -0.218 1.00 0.00 H new ATOM 241 N CYS A 16 -2.219 8.000 -0.891 1.00 0.00 N ATOM 242 CA CYS A 16 -2.862 9.259 -0.403 1.00 0.00 C ATOM 243 C CYS A 16 -3.183 9.033 1.083 1.00 0.00 C ATOM 244 O CYS A 16 -3.111 9.934 1.897 1.00 0.00 O ATOM 245 CB CYS A 16 -4.142 9.504 -1.219 1.00 0.00 C ATOM 246 SG CYS A 16 -4.603 11.230 -1.499 1.00 0.00 S ATOM 0 H CYS A 16 -2.740 7.507 -1.616 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.219 10.132 -0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.026 9.020 -2.189 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.970 9.008 -0.712 1.00 0.00 H new ATOM 251 N SER A 17 -3.526 7.799 1.362 1.00 0.00 N ATOM 252 CA SER A 17 -3.871 7.342 2.732 1.00 0.00 C ATOM 253 C SER A 17 -2.566 6.961 3.450 1.00 0.00 C ATOM 254 O SER A 17 -2.521 6.902 4.664 1.00 0.00 O ATOM 255 CB SER A 17 -4.790 6.123 2.616 1.00 0.00 C ATOM 256 OG SER A 17 -4.040 5.155 1.890 1.00 0.00 O ATOM 0 H SER A 17 -3.581 7.063 0.658 1.00 0.00 H new ATOM 0 HA SER A 17 -4.381 8.123 3.296 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.070 5.747 3.600 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.714 6.375 2.096 1.00 0.00 H new ATOM 0 HG SER A 17 -4.652 4.522 1.460 1.00 0.00 H new ATOM 262 N ARG A 18 -1.550 6.713 2.652 1.00 0.00 N ATOM 263 CA ARG A 18 -0.194 6.321 3.150 1.00 0.00 C ATOM 264 C ARG A 18 -0.227 4.903 3.762 1.00 0.00 C ATOM 265 O ARG A 18 0.766 4.435 4.285 1.00 0.00 O ATOM 266 CB ARG A 18 0.280 7.367 4.212 1.00 0.00 C ATOM 267 CG ARG A 18 1.751 7.767 3.944 1.00 0.00 C ATOM 268 CD ARG A 18 1.874 9.300 3.835 1.00 0.00 C ATOM 269 NE ARG A 18 1.089 9.754 2.645 1.00 0.00 N ATOM 270 CZ ARG A 18 1.585 10.656 1.842 1.00 0.00 C ATOM 271 NH1 ARG A 18 1.688 11.889 2.262 1.00 0.00 N ATOM 272 NH2 ARG A 18 1.957 10.295 0.646 1.00 0.00 N ATOM 0 H ARG A 18 -1.612 6.770 1.635 1.00 0.00 H new ATOM 0 HA ARG A 18 0.507 6.307 2.316 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.358 8.250 4.174 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.185 6.948 5.214 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.388 7.400 4.749 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.101 7.300 3.023 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.498 9.776 4.741 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.920 9.590 3.733 1.00 0.00 H new ATOM 0 HE ARG A 18 0.167 9.359 2.461 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.383 12.134 3.204 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.073 12.606 1.648 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.858 9.323 0.353 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.347 10.984 0.003 1.00 0.00 H new ATOM 286 N LYS A 19 -1.375 4.272 3.667 1.00 0.00 N ATOM 287 CA LYS A 19 -1.590 2.897 4.202 1.00 0.00 C ATOM 288 C LYS A 19 -1.733 1.901 3.036 1.00 0.00 C ATOM 289 O LYS A 19 -2.548 2.108 2.156 1.00 0.00 O ATOM 290 CB LYS A 19 -2.864 2.928 5.057 1.00 0.00 C ATOM 291 CG LYS A 19 -2.559 3.590 6.428 1.00 0.00 C ATOM 292 CD LYS A 19 -3.844 4.203 7.044 1.00 0.00 C ATOM 293 CE LYS A 19 -4.671 3.112 7.746 1.00 0.00 C ATOM 294 NZ LYS A 19 -5.761 3.744 8.543 1.00 0.00 N ATOM 0 H LYS A 19 -2.200 4.674 3.222 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.744 2.576 4.809 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.647 3.483 4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.238 1.915 5.207 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.142 2.849 7.110 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.805 4.367 6.302 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.577 4.983 7.757 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.440 4.675 6.263 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.095 2.431 7.008 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.029 2.517 8.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.318 3.005 9.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.347 4.376 9.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.379 4.293 7.912 1.00 0.00 H new ATOM 308 N CYS A 20 -0.935 0.860 3.068 1.00 0.00 N ATOM 309 CA CYS A 20 -0.951 -0.194 2.017 1.00 0.00 C ATOM 310 C CYS A 20 -1.280 -1.546 2.668 1.00 0.00 C ATOM 311 O CYS A 20 -0.556 -2.009 3.530 1.00 0.00 O ATOM 312 CB CYS A 20 0.425 -0.207 1.373 1.00 0.00 C ATOM 313 SG CYS A 20 0.807 1.251 0.373 1.00 0.00 S ATOM 0 H CYS A 20 -0.252 0.697 3.808 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.707 0.000 1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.177 -0.300 2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.508 -1.094 0.744 1.00 0.00 H new ATOM 318 N ASN A 21 -2.363 -2.140 2.235 1.00 0.00 N ATOM 319 CA ASN A 21 -2.792 -3.467 2.794 1.00 0.00 C ATOM 320 C ASN A 21 -1.864 -4.628 2.376 1.00 0.00 C ATOM 321 O ASN A 21 -0.931 -4.438 1.619 1.00 0.00 O ATOM 322 CB ASN A 21 -4.242 -3.754 2.320 1.00 0.00 C ATOM 323 CG ASN A 21 -4.397 -3.494 0.811 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.433 -3.838 0.006 1.00 0.00 O flip ATOM 325 ND2 ASN A 21 -5.396 -2.977 0.352 1.00 0.00 N flip ATOM 0 H ASN A 21 -2.976 -1.763 1.512 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.738 -3.406 3.881 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.501 -4.789 2.542 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.939 -3.125 2.873 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.159 -2.703 0.971 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.472 -2.817 -0.653 1.00 0.00 H new ATOM 332 N ARG A 22 -2.159 -5.798 2.893 1.00 0.00 N ATOM 333 CA ARG A 22 -1.372 -7.027 2.595 1.00 0.00 C ATOM 334 C ARG A 22 -1.433 -7.422 1.106 1.00 0.00 C ATOM 335 O ARG A 22 -0.697 -8.283 0.663 1.00 0.00 O ATOM 336 CB ARG A 22 -1.918 -8.174 3.483 1.00 0.00 C ATOM 337 CG ARG A 22 -3.321 -8.638 3.015 1.00 0.00 C ATOM 338 CD ARG A 22 -3.839 -9.745 3.951 1.00 0.00 C ATOM 339 NE ARG A 22 -4.428 -9.106 5.166 1.00 0.00 N ATOM 340 CZ ARG A 22 -4.790 -9.845 6.181 1.00 0.00 C ATOM 341 NH1 ARG A 22 -5.804 -10.657 6.048 1.00 0.00 N ATOM 342 NH2 ARG A 22 -4.124 -9.747 7.298 1.00 0.00 N ATOM 0 H ARG A 22 -2.941 -5.951 3.530 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.322 -6.832 2.815 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.227 -9.017 3.456 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.971 -7.839 4.519 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.012 -7.795 3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.270 -9.008 1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.588 -10.351 3.442 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.026 -10.414 4.232 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.547 -8.094 5.203 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.303 -10.709 5.160 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.097 -11.240 6.832 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.337 -9.102 7.367 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.390 -10.315 8.102 1.00 0.00 H new ATOM 356 N PHE A 23 -2.312 -6.768 0.389 1.00 0.00 N ATOM 357 CA PHE A 23 -2.485 -7.041 -1.071 1.00 0.00 C ATOM 358 C PHE A 23 -1.530 -6.143 -1.872 1.00 0.00 C ATOM 359 O PHE A 23 -1.601 -6.084 -3.085 1.00 0.00 O ATOM 360 CB PHE A 23 -3.950 -6.744 -1.454 1.00 0.00 C ATOM 361 CG PHE A 23 -4.812 -7.999 -1.281 1.00 0.00 C ATOM 362 CD1 PHE A 23 -5.237 -8.391 -0.024 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.176 -8.751 -2.382 1.00 0.00 C ATOM 364 CE1 PHE A 23 -6.015 -9.520 0.128 1.00 0.00 C ATOM 365 CE2 PHE A 23 -5.955 -9.878 -2.232 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.375 -10.264 -0.976 1.00 0.00 C ATOM 0 H PHE A 23 -2.927 -6.044 0.760 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.255 -8.083 -1.295 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.339 -5.939 -0.831 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.000 -6.400 -2.487 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.958 -7.810 0.843 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.848 -8.453 -3.367 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.342 -9.821 1.112 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.237 -10.459 -3.098 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.985 -11.147 -0.857 1.00 0.00 H new ATOM 376 N ASN A 24 -0.658 -5.474 -1.154 1.00 0.00 N ATOM 377 CA ASN A 24 0.351 -4.550 -1.764 1.00 0.00 C ATOM 378 C ASN A 24 -0.333 -3.483 -2.623 1.00 0.00 C ATOM 379 O ASN A 24 0.156 -3.078 -3.660 1.00 0.00 O ATOM 380 CB ASN A 24 1.347 -5.389 -2.621 1.00 0.00 C ATOM 381 CG ASN A 24 1.678 -6.713 -1.917 1.00 0.00 C ATOM 382 OD1 ASN A 24 1.925 -6.763 -0.728 1.00 0.00 O ATOM 383 ND2 ASN A 24 1.689 -7.810 -2.622 1.00 0.00 N ATOM 0 H ASN A 24 -0.603 -5.533 -0.137 1.00 0.00 H new ATOM 0 HA ASN A 24 0.893 -4.034 -0.972 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.914 -5.590 -3.601 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.262 -4.820 -2.787 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.904 -8.701 -2.175 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.483 -7.777 -3.620 1.00 0.00 H new ATOM 390 N LYS A 25 -1.468 -3.076 -2.123 1.00 0.00 N ATOM 391 CA LYS A 25 -2.315 -2.043 -2.778 1.00 0.00 C ATOM 392 C LYS A 25 -2.653 -0.993 -1.715 1.00 0.00 C ATOM 393 O LYS A 25 -2.564 -1.278 -0.536 1.00 0.00 O ATOM 394 CB LYS A 25 -3.581 -2.724 -3.293 1.00 0.00 C ATOM 395 CG LYS A 25 -3.351 -3.254 -4.720 1.00 0.00 C ATOM 396 CD LYS A 25 -4.683 -3.789 -5.299 1.00 0.00 C ATOM 397 CE LYS A 25 -4.997 -5.176 -4.714 1.00 0.00 C ATOM 398 NZ LYS A 25 -6.194 -5.757 -5.386 1.00 0.00 N ATOM 0 H LYS A 25 -1.856 -3.434 -1.251 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.809 -1.564 -3.617 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.857 -3.545 -2.631 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.411 -2.018 -3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.961 -2.459 -5.355 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.604 -4.048 -4.708 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.493 -3.097 -5.068 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.617 -3.851 -6.385 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.140 -5.837 -4.845 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.176 -5.095 -3.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.398 -6.694 -4.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.012 -5.132 -5.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.009 -5.851 -6.405 1.00 0.00 H new ATOM 412 N CYS A 26 -3.032 0.188 -2.138 1.00 0.00 N ATOM 413 CA CYS A 26 -3.373 1.242 -1.146 1.00 0.00 C ATOM 414 C CYS A 26 -4.716 0.930 -0.488 1.00 0.00 C ATOM 415 O CYS A 26 -5.452 0.067 -0.929 1.00 0.00 O ATOM 416 CB CYS A 26 -3.434 2.590 -1.862 1.00 0.00 C ATOM 417 SG CYS A 26 -1.893 3.245 -2.543 1.00 0.00 S ATOM 0 H CYS A 26 -3.118 0.461 -3.117 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.611 1.276 -0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.153 2.505 -2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.831 3.325 -1.162 1.00 0.00 H new ATOM 422 N VAL A 27 -4.978 1.661 0.560 1.00 0.00 N ATOM 423 CA VAL A 27 -6.244 1.497 1.339 1.00 0.00 C ATOM 424 C VAL A 27 -7.002 2.843 1.430 1.00 0.00 C ATOM 425 O VAL A 27 -8.132 2.800 1.889 1.00 0.00 O ATOM 426 CB VAL A 27 -5.840 0.949 2.742 1.00 0.00 C ATOM 427 CG1 VAL A 27 -7.088 0.460 3.518 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.865 -0.246 2.573 1.00 0.00 C ATOM 429 OXT VAL A 27 -6.421 3.842 1.039 1.00 0.00 O ATOM 0 H VAL A 27 -4.354 2.383 0.920 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.927 0.800 0.854 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.361 1.755 3.299 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.784 0.082 4.494 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.782 1.290 3.650 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.577 -0.336 2.956 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.584 -0.628 3.554 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.353 -1.036 2.003 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.972 0.085 2.043 1.00 0.00 H new