USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 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 Set 1.1: A 10 GLN :FLIP amide:sc= -2.01! C(o=-4.3!,f=-2.1!) USER MOD Set 1.2: A 24 ASN :FLIP amide:sc= -0.133 F(o=-6.7,f=-2.1) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.747 K(o=-0.75,f=-2.8!) USER MOD Single : A 6 GLN : amide:sc= -2.88 K(o=-2.9,f=-5.5!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot -152:sc= 0.972 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.726 F(o=-6.3!,f=-0.73) USER MOD Single : A 25 LYS NZ :NH3+ -152:sc= -0.705 (180deg=-2.81!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.483 12.420 -4.405 1.00 0.00 N ATOM 2 CA CYS A 1 -1.097 11.470 -3.435 1.00 0.00 C ATOM 3 C CYS A 1 -1.661 10.326 -4.299 1.00 0.00 C ATOM 4 O CYS A 1 -2.528 10.549 -5.123 1.00 0.00 O ATOM 5 CB CYS A 1 -2.209 12.221 -2.643 1.00 0.00 C ATOM 6 SG CYS A 1 -3.955 11.995 -3.066 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.077 13.227 -3.890 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.268 11.936 -4.937 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.211 12.761 -5.065 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.398 11.075 -2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.095 11.949 -1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.995 13.287 -2.721 1.00 0.00 H new ATOM 13 N ARG A 2 -1.154 9.132 -4.094 1.00 0.00 N ATOM 14 CA ARG A 2 -1.634 7.956 -4.894 1.00 0.00 C ATOM 15 C ARG A 2 -3.048 7.502 -4.508 1.00 0.00 C ATOM 16 O ARG A 2 -3.440 7.560 -3.362 1.00 0.00 O ATOM 17 CB ARG A 2 -0.628 6.783 -4.702 1.00 0.00 C ATOM 18 CG ARG A 2 -0.036 6.362 -6.063 1.00 0.00 C ATOM 19 CD ARG A 2 -1.088 5.596 -6.886 1.00 0.00 C ATOM 20 NE ARG A 2 -1.786 6.558 -7.791 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.505 6.587 -9.064 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.426 7.206 -9.457 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.312 5.997 -9.901 1.00 0.00 N ATOM 0 H ARG A 2 -0.429 8.920 -3.408 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.685 8.262 -5.939 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.172 7.087 -4.027 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.131 5.935 -4.238 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.295 7.243 -6.612 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.842 5.735 -5.908 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.611 4.808 -7.469 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.806 5.112 -6.224 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.486 7.195 -7.411 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.181 7.657 -8.773 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.190 7.239 -10.449 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.147 5.523 -9.556 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.108 6.009 -10.900 1.00 0.00 H new ATOM 37 N ILE A 3 -3.769 7.056 -5.504 1.00 0.00 N ATOM 38 CA ILE A 3 -5.169 6.575 -5.318 1.00 0.00 C ATOM 39 C ILE A 3 -5.227 5.298 -4.436 1.00 0.00 C ATOM 40 O ILE A 3 -4.249 4.578 -4.369 1.00 0.00 O ATOM 41 CB ILE A 3 -5.754 6.317 -6.742 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.108 5.045 -7.363 1.00 0.00 C ATOM 43 CG2 ILE A 3 -5.456 7.544 -7.654 1.00 0.00 C ATOM 44 CD1 ILE A 3 -5.559 4.841 -8.820 1.00 0.00 C ATOM 0 H ILE A 3 -3.434 7.004 -6.466 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.761 7.323 -4.791 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.831 6.168 -6.663 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.022 5.131 -7.325 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.379 4.171 -6.771 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -5.864 7.365 -8.649 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.917 8.435 -7.227 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.378 7.692 -7.725 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.090 3.944 -9.224 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.643 4.730 -8.853 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.265 5.705 -9.416 1.00 0.00 H new ATOM 71 N ASN A 5 -6.232 1.405 -3.440 1.00 0.00 N ATOM 72 CA ASN A 5 -6.075 0.082 -4.136 1.00 0.00 C ATOM 73 C ASN A 5 -4.949 0.017 -5.189 1.00 0.00 C ATOM 74 O ASN A 5 -4.757 -1.016 -5.800 1.00 0.00 O ATOM 75 CB ASN A 5 -7.470 -0.300 -4.783 1.00 0.00 C ATOM 76 CG ASN A 5 -7.614 -0.050 -6.302 1.00 0.00 C ATOM 77 OD1 ASN A 5 -6.959 0.771 -6.914 1.00 0.00 O ATOM 78 ND2 ASN A 5 -8.488 -0.765 -6.955 1.00 0.00 N ATOM 0 HA ASN A 5 -5.767 -0.639 -3.378 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.658 -1.356 -4.591 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.250 0.261 -4.269 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.611 -0.629 -7.958 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -9.049 -1.460 -6.462 1.00 0.00 H new ATOM 85 N GLN A 6 -4.234 1.099 -5.382 1.00 0.00 N ATOM 86 CA GLN A 6 -3.125 1.099 -6.390 1.00 0.00 C ATOM 87 C GLN A 6 -1.932 0.314 -5.837 1.00 0.00 C ATOM 88 O GLN A 6 -1.492 0.560 -4.731 1.00 0.00 O ATOM 89 CB GLN A 6 -2.708 2.555 -6.687 1.00 0.00 C ATOM 90 CG GLN A 6 -2.570 2.763 -8.219 1.00 0.00 C ATOM 91 CD GLN A 6 -1.117 2.548 -8.662 1.00 0.00 C ATOM 92 OE1 GLN A 6 -0.460 1.597 -8.286 1.00 0.00 O ATOM 93 NE2 GLN A 6 -0.585 3.425 -9.469 1.00 0.00 N ATOM 0 H GLN A 6 -4.369 1.981 -4.887 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.464 0.627 -7.312 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.449 3.244 -6.283 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.762 2.779 -6.194 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.224 2.068 -8.747 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.893 3.769 -8.486 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.133 4.224 -9.787 1.00 0.00 H new ATOM 0 HE22 GLN A 6 0.379 3.311 -9.782 1.00 0.00 H new ATOM 102 N LYS A 7 -1.450 -0.603 -6.639 1.00 0.00 N ATOM 103 CA LYS A 7 -0.290 -1.462 -6.251 1.00 0.00 C ATOM 104 C LYS A 7 0.888 -0.692 -5.614 1.00 0.00 C ATOM 105 O LYS A 7 1.697 -0.087 -6.291 1.00 0.00 O ATOM 106 CB LYS A 7 0.194 -2.225 -7.519 1.00 0.00 C ATOM 107 CG LYS A 7 0.508 -3.708 -7.167 1.00 0.00 C ATOM 108 CD LYS A 7 1.827 -3.827 -6.351 1.00 0.00 C ATOM 109 CE LYS A 7 3.049 -3.735 -7.286 1.00 0.00 C ATOM 110 NZ LYS A 7 3.339 -5.073 -7.874 1.00 0.00 N ATOM 0 H LYS A 7 -1.822 -0.796 -7.569 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.638 -2.145 -5.476 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.572 -2.182 -8.293 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.084 -1.744 -7.924 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.317 -4.130 -6.593 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.591 -4.292 -8.084 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.872 -3.034 -5.604 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.844 -4.774 -5.812 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.857 -3.013 -8.080 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.916 -3.376 -6.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.164 -5.004 -8.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.541 -5.751 -7.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.515 -5.399 -8.418 1.00 0.00 H new ATOM 124 N CYS A 8 0.922 -0.754 -4.305 1.00 0.00 N ATOM 125 CA CYS A 8 1.984 -0.081 -3.495 1.00 0.00 C ATOM 126 C CYS A 8 2.364 -1.013 -2.343 1.00 0.00 C ATOM 127 O CYS A 8 1.501 -1.625 -1.745 1.00 0.00 O ATOM 128 CB CYS A 8 1.441 1.224 -2.943 1.00 0.00 C ATOM 129 SG CYS A 8 0.015 1.137 -1.833 1.00 0.00 S ATOM 0 H CYS A 8 0.234 -1.260 -3.748 1.00 0.00 H new ATOM 0 HA CYS A 8 2.859 0.132 -4.109 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.250 1.726 -2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.171 1.859 -3.787 1.00 0.00 H new ATOM 134 N PHE A 9 3.637 -1.097 -2.059 1.00 0.00 N ATOM 135 CA PHE A 9 4.099 -1.987 -0.951 1.00 0.00 C ATOM 136 C PHE A 9 4.118 -1.243 0.384 1.00 0.00 C ATOM 137 O PHE A 9 4.206 -0.032 0.435 1.00 0.00 O ATOM 138 CB PHE A 9 5.511 -2.503 -1.294 1.00 0.00 C ATOM 139 CG PHE A 9 5.397 -3.823 -2.072 1.00 0.00 C ATOM 140 CD1 PHE A 9 4.820 -3.850 -3.332 1.00 0.00 C ATOM 141 CD2 PHE A 9 5.865 -5.003 -1.524 1.00 0.00 C ATOM 142 CE1 PHE A 9 4.715 -5.036 -4.028 1.00 0.00 C ATOM 143 CE2 PHE A 9 5.759 -6.190 -2.220 1.00 0.00 C ATOM 144 CZ PHE A 9 5.184 -6.206 -3.473 1.00 0.00 C ATOM 0 H PHE A 9 4.376 -0.589 -2.545 1.00 0.00 H new ATOM 0 HA PHE A 9 3.407 -2.823 -0.850 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.046 -1.763 -1.889 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.086 -2.655 -0.381 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.450 -2.936 -3.772 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.317 -4.996 -0.543 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.264 -5.047 -5.009 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.127 -7.107 -1.783 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.101 -7.134 -4.018 1.00 0.00 H new ATOM 154 N GLN A 10 4.029 -2.030 1.427 1.00 0.00 N ATOM 155 CA GLN A 10 4.031 -1.512 2.823 1.00 0.00 C ATOM 156 C GLN A 10 5.289 -0.673 3.082 1.00 0.00 C ATOM 157 O GLN A 10 5.261 0.276 3.842 1.00 0.00 O ATOM 158 CB GLN A 10 3.979 -2.712 3.798 1.00 0.00 C ATOM 159 CG GLN A 10 2.590 -3.396 3.751 1.00 0.00 C ATOM 160 CD GLN A 10 2.458 -4.264 2.490 1.00 0.00 C ATOM 161 OE1 GLN A 10 1.836 -3.782 1.450 1.00 0.00 O flip ATOM 162 NE2 GLN A 10 2.920 -5.387 2.438 1.00 0.00 N flip ATOM 0 H GLN A 10 3.953 -3.045 1.361 1.00 0.00 H new ATOM 0 HA GLN A 10 3.161 -0.873 2.976 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.754 -3.433 3.537 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.188 -2.372 4.812 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.452 -4.012 4.639 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.805 -2.640 3.762 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.409 -5.775 3.245 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.819 -5.941 1.588 1.00 0.00 H new ATOM 171 N HIS A 11 6.357 -1.063 2.431 1.00 0.00 N ATOM 172 CA HIS A 11 7.663 -0.351 2.575 1.00 0.00 C ATOM 173 C HIS A 11 7.592 1.043 1.929 1.00 0.00 C ATOM 174 O HIS A 11 8.215 1.973 2.405 1.00 0.00 O ATOM 175 CB HIS A 11 8.762 -1.201 1.897 1.00 0.00 C ATOM 176 CG HIS A 11 10.050 -1.113 2.719 1.00 0.00 C ATOM 177 ND1 HIS A 11 10.762 -0.045 2.865 1.00 0.00 N ATOM 178 CD2 HIS A 11 10.718 -2.076 3.453 1.00 0.00 C ATOM 179 CE1 HIS A 11 11.782 -0.304 3.619 1.00 0.00 C ATOM 180 NE2 HIS A 11 11.796 -1.556 4.007 1.00 0.00 N ATOM 0 H HIS A 11 6.378 -1.860 1.794 1.00 0.00 H new ATOM 0 HA HIS A 11 7.895 -0.218 3.632 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.438 -2.239 1.818 1.00 0.00 H new ATOM 0 HB3 HIS A 11 8.940 -0.844 0.882 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.403 -3.104 3.557 1.00 0.00 H new ATOM 0 HE1 HIS A 11 12.531 0.424 3.895 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.483 -2.021 4.601 1.00 0.00 H new ATOM 188 N LEU A 12 6.831 1.128 0.866 1.00 0.00 N ATOM 189 CA LEU A 12 6.658 2.417 0.125 1.00 0.00 C ATOM 190 C LEU A 12 5.165 2.757 -0.019 1.00 0.00 C ATOM 191 O LEU A 12 4.586 2.664 -1.085 1.00 0.00 O ATOM 192 CB LEU A 12 7.330 2.283 -1.273 1.00 0.00 C ATOM 193 CG LEU A 12 6.857 0.987 -2.017 1.00 0.00 C ATOM 194 CD1 LEU A 12 6.325 1.347 -3.422 1.00 0.00 C ATOM 195 CD2 LEU A 12 8.047 0.012 -2.162 1.00 0.00 C ATOM 0 H LEU A 12 6.312 0.343 0.473 1.00 0.00 H new ATOM 0 HA LEU A 12 7.131 3.228 0.679 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.092 3.158 -1.878 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.414 2.262 -1.156 1.00 0.00 H new ATOM 0 HG LEU A 12 6.061 0.518 -1.439 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.999 0.440 -3.931 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.483 2.033 -3.328 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.117 1.823 -4.000 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.718 -0.889 -2.679 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.841 0.490 -2.735 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.422 -0.254 -1.174 1.00 0.00 H new ATOM 207 N ASP A 13 4.582 3.146 1.085 1.00 0.00 N ATOM 208 CA ASP A 13 3.131 3.511 1.091 1.00 0.00 C ATOM 209 C ASP A 13 3.000 5.006 0.761 1.00 0.00 C ATOM 210 O ASP A 13 2.833 5.852 1.618 1.00 0.00 O ATOM 211 CB ASP A 13 2.535 3.178 2.493 1.00 0.00 C ATOM 212 CG ASP A 13 3.435 3.688 3.638 1.00 0.00 C ATOM 213 OD1 ASP A 13 4.386 2.983 3.938 1.00 0.00 O ATOM 214 OD2 ASP A 13 3.125 4.750 4.149 1.00 0.00 O ATOM 0 H ASP A 13 5.050 3.227 1.988 1.00 0.00 H new ATOM 0 HA ASP A 13 2.578 2.944 0.342 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.545 3.626 2.582 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.406 2.100 2.586 1.00 0.00 H new ATOM 219 N ASP A 14 3.085 5.265 -0.518 1.00 0.00 N ATOM 220 CA ASP A 14 2.987 6.651 -1.063 1.00 0.00 C ATOM 221 C ASP A 14 1.534 7.041 -1.382 1.00 0.00 C ATOM 222 O ASP A 14 1.292 8.028 -2.051 1.00 0.00 O ATOM 223 CB ASP A 14 3.859 6.705 -2.329 1.00 0.00 C ATOM 224 CG ASP A 14 3.520 5.516 -3.252 1.00 0.00 C ATOM 225 OD1 ASP A 14 2.537 5.644 -3.963 1.00 0.00 O ATOM 226 OD2 ASP A 14 4.261 4.547 -3.191 1.00 0.00 O ATOM 0 H ASP A 14 3.223 4.548 -1.230 1.00 0.00 H new ATOM 0 HA ASP A 14 3.336 7.367 -0.319 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.692 7.645 -2.856 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.914 6.675 -2.056 1.00 0.00 H new ATOM 231 N CYS A 15 0.608 6.255 -0.890 1.00 0.00 N ATOM 232 CA CYS A 15 -0.842 6.519 -1.125 1.00 0.00 C ATOM 233 C CYS A 15 -1.287 7.852 -0.520 1.00 0.00 C ATOM 234 O CYS A 15 -0.542 8.485 0.204 1.00 0.00 O ATOM 235 CB CYS A 15 -1.624 5.368 -0.510 1.00 0.00 C ATOM 236 SG CYS A 15 -1.024 3.709 -0.903 1.00 0.00 S ATOM 0 H CYS A 15 0.802 5.428 -0.326 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.029 6.589 -2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.619 5.488 0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.662 5.445 -0.834 1.00 0.00 H new ATOM 241 N CYS A 16 -2.495 8.232 -0.845 1.00 0.00 N ATOM 242 CA CYS A 16 -3.062 9.513 -0.324 1.00 0.00 C ATOM 243 C CYS A 16 -3.288 9.319 1.182 1.00 0.00 C ATOM 244 O CYS A 16 -3.160 10.236 1.969 1.00 0.00 O ATOM 245 CB CYS A 16 -4.387 9.801 -1.058 1.00 0.00 C ATOM 246 SG CYS A 16 -4.807 11.545 -1.288 1.00 0.00 S ATOM 0 H CYS A 16 -3.120 7.705 -1.455 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.396 10.359 -0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.346 9.326 -2.038 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.196 9.323 -0.505 1.00 0.00 H new ATOM 251 N SER A 17 -3.623 8.095 1.504 1.00 0.00 N ATOM 252 CA SER A 17 -3.883 7.665 2.902 1.00 0.00 C ATOM 253 C SER A 17 -2.565 7.163 3.526 1.00 0.00 C ATOM 254 O SER A 17 -2.496 6.937 4.719 1.00 0.00 O ATOM 255 CB SER A 17 -4.925 6.547 2.857 1.00 0.00 C ATOM 256 OG SER A 17 -4.317 5.517 2.083 1.00 0.00 O ATOM 0 H SER A 17 -3.730 7.347 0.819 1.00 0.00 H new ATOM 0 HA SER A 17 -4.257 8.489 3.510 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.173 6.196 3.859 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.854 6.889 2.401 1.00 0.00 H new ATOM 0 HG SER A 17 -5.012 4.991 1.636 1.00 0.00 H new ATOM 262 N ARG A 18 -1.568 7.007 2.681 1.00 0.00 N ATOM 263 CA ARG A 18 -0.210 6.522 3.096 1.00 0.00 C ATOM 264 C ARG A 18 -0.360 5.143 3.759 1.00 0.00 C ATOM 265 O ARG A 18 0.359 4.791 4.674 1.00 0.00 O ATOM 266 CB ARG A 18 0.433 7.542 4.093 1.00 0.00 C ATOM 267 CG ARG A 18 0.953 8.795 3.340 1.00 0.00 C ATOM 268 CD ARG A 18 -0.190 9.778 3.032 1.00 0.00 C ATOM 269 NE ARG A 18 -0.862 10.167 4.308 1.00 0.00 N ATOM 270 CZ ARG A 18 -0.877 11.417 4.685 1.00 0.00 C ATOM 271 NH1 ARG A 18 0.229 11.956 5.121 1.00 0.00 N ATOM 272 NH2 ARG A 18 -1.998 12.083 4.613 1.00 0.00 N ATOM 0 H ARG A 18 -1.646 7.204 1.683 1.00 0.00 H new ATOM 0 HA ARG A 18 0.440 6.436 2.225 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.303 7.840 4.840 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.255 7.066 4.627 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.712 9.294 3.942 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.433 8.490 2.410 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.201 10.662 2.529 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.909 9.317 2.354 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.310 9.455 4.886 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.084 11.402 5.163 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.238 12.931 5.420 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.842 11.626 4.267 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.030 13.060 4.903 1.00 0.00 H new ATOM 286 N LYS A 19 -1.318 4.406 3.253 1.00 0.00 N ATOM 287 CA LYS A 19 -1.616 3.042 3.766 1.00 0.00 C ATOM 288 C LYS A 19 -1.737 2.053 2.600 1.00 0.00 C ATOM 289 O LYS A 19 -2.512 2.270 1.689 1.00 0.00 O ATOM 290 CB LYS A 19 -2.930 3.114 4.546 1.00 0.00 C ATOM 291 CG LYS A 19 -2.665 3.444 6.037 1.00 0.00 C ATOM 292 CD LYS A 19 -2.876 2.187 6.912 1.00 0.00 C ATOM 293 CE LYS A 19 -1.716 1.195 6.706 1.00 0.00 C ATOM 294 NZ LYS A 19 -1.815 0.099 7.710 1.00 0.00 N ATOM 0 H LYS A 19 -1.919 4.706 2.485 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.812 2.694 4.415 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.577 3.875 4.109 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.458 2.164 4.467 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.647 3.813 6.159 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.334 4.240 6.365 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.938 2.472 7.962 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.822 1.710 6.655 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.751 0.783 5.698 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.761 1.710 6.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.032 -0.571 7.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.762 0.500 8.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.721 -0.398 7.593 1.00 0.00 H new ATOM 308 N CYS A 20 -0.957 1.004 2.673 1.00 0.00 N ATOM 309 CA CYS A 20 -0.945 -0.057 1.637 1.00 0.00 C ATOM 310 C CYS A 20 -1.231 -1.377 2.363 1.00 0.00 C ATOM 311 O CYS A 20 -0.452 -1.812 3.189 1.00 0.00 O ATOM 312 CB CYS A 20 0.427 -0.027 0.994 1.00 0.00 C ATOM 313 SG CYS A 20 0.763 1.457 0.016 1.00 0.00 S ATOM 0 H CYS A 20 -0.306 0.840 3.441 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.690 0.075 0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.183 -0.111 1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.533 -0.902 0.352 1.00 0.00 H new ATOM 318 N ASN A 21 -2.348 -1.970 2.028 1.00 0.00 N ATOM 319 CA ASN A 21 -2.764 -3.264 2.659 1.00 0.00 C ATOM 320 C ASN A 21 -1.845 -4.440 2.296 1.00 0.00 C ATOM 321 O ASN A 21 -0.921 -4.305 1.517 1.00 0.00 O ATOM 322 CB ASN A 21 -4.226 -3.577 2.224 1.00 0.00 C ATOM 323 CG ASN A 21 -4.415 -3.350 0.717 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.493 -3.773 -0.098 1.00 0.00 O flip ATOM 325 ND2 ASN A 21 -5.395 -2.790 0.269 1.00 0.00 N flip ATOM 0 H ASN A 21 -3.001 -1.608 1.333 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.691 -3.145 3.740 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.469 -4.610 2.473 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.918 -2.944 2.780 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.123 -2.455 0.899 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.490 -2.655 -0.738 1.00 0.00 H new ATOM 332 N ARG A 22 -2.152 -5.562 2.895 1.00 0.00 N ATOM 333 CA ARG A 22 -1.394 -6.823 2.686 1.00 0.00 C ATOM 334 C ARG A 22 -1.378 -7.286 1.219 1.00 0.00 C ATOM 335 O ARG A 22 -0.586 -8.135 0.855 1.00 0.00 O ATOM 336 CB ARG A 22 -2.024 -7.912 3.578 1.00 0.00 C ATOM 337 CG ARG A 22 -3.557 -8.002 3.336 1.00 0.00 C ATOM 338 CD ARG A 22 -4.069 -9.396 3.732 1.00 0.00 C ATOM 339 NE ARG A 22 -3.790 -9.612 5.182 1.00 0.00 N ATOM 340 CZ ARG A 22 -4.342 -10.619 5.804 1.00 0.00 C ATOM 341 NH1 ARG A 22 -3.872 -11.819 5.603 1.00 0.00 N ATOM 342 NH2 ARG A 22 -5.345 -10.387 6.606 1.00 0.00 N ATOM 0 H ARG A 22 -2.931 -5.653 3.547 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.353 -6.641 2.955 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.560 -8.875 3.366 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.829 -7.688 4.627 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.071 -7.237 3.918 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.780 -7.808 2.287 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.138 -9.476 3.537 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.578 -10.163 3.134 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.171 -8.976 5.685 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.086 -11.959 4.969 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.291 -12.617 6.080 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.683 -9.434 6.737 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.791 -11.159 7.102 1.00 0.00 H new ATOM 356 N PHE A 23 -2.248 -6.716 0.422 1.00 0.00 N ATOM 357 CA PHE A 23 -2.335 -7.077 -1.020 1.00 0.00 C ATOM 358 C PHE A 23 -1.384 -6.186 -1.827 1.00 0.00 C ATOM 359 O PHE A 23 -1.465 -6.130 -3.040 1.00 0.00 O ATOM 360 CB PHE A 23 -3.783 -6.870 -1.477 1.00 0.00 C ATOM 361 CG PHE A 23 -4.764 -7.474 -0.458 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.781 -8.838 -0.222 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.641 -6.661 0.237 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.660 -9.376 0.694 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.520 -7.199 1.153 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.530 -8.557 1.382 1.00 0.00 C ATOM 0 H PHE A 23 -2.913 -6.002 0.720 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.047 -8.117 -1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.984 -5.805 -1.596 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.932 -7.334 -2.452 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.102 -9.484 -0.758 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.637 -5.596 0.061 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.667 -10.441 0.873 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.201 -6.556 1.691 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.218 -8.980 2.099 1.00 0.00 H new ATOM 376 N ASN A 24 -0.509 -5.519 -1.111 1.00 0.00 N ATOM 377 CA ASN A 24 0.495 -4.602 -1.722 1.00 0.00 C ATOM 378 C ASN A 24 -0.197 -3.632 -2.677 1.00 0.00 C ATOM 379 O ASN A 24 0.287 -3.338 -3.751 1.00 0.00 O ATOM 380 CB ASN A 24 1.554 -5.450 -2.462 1.00 0.00 C ATOM 381 CG ASN A 24 2.321 -6.282 -1.428 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.102 -5.673 -0.578 1.00 0.00 O flip ATOM 383 ND2 ASN A 24 2.216 -7.492 -1.383 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.452 -5.578 -0.094 1.00 0.00 H new ATOM 0 HA ASN A 24 0.987 -4.013 -0.948 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.074 -6.102 -3.192 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.239 -4.805 -3.012 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.608 -7.976 -2.043 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.736 -8.023 -0.685 1.00 0.00 H new ATOM 390 N LYS A 25 -1.332 -3.176 -2.215 1.00 0.00 N ATOM 391 CA LYS A 25 -2.180 -2.215 -2.967 1.00 0.00 C ATOM 392 C LYS A 25 -2.546 -1.118 -1.961 1.00 0.00 C ATOM 393 O LYS A 25 -2.481 -1.352 -0.769 1.00 0.00 O ATOM 394 CB LYS A 25 -3.410 -2.978 -3.471 1.00 0.00 C ATOM 395 CG LYS A 25 -3.104 -3.581 -4.865 1.00 0.00 C ATOM 396 CD LYS A 25 -4.128 -4.692 -5.212 1.00 0.00 C ATOM 397 CE LYS A 25 -5.387 -4.088 -5.863 1.00 0.00 C ATOM 398 NZ LYS A 25 -6.214 -3.396 -4.836 1.00 0.00 N ATOM 0 H LYS A 25 -1.717 -3.445 -1.309 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.691 -1.769 -3.833 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.673 -3.770 -2.770 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.268 -2.308 -3.532 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.138 -2.798 -5.622 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.095 -3.992 -4.876 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.673 -5.414 -5.890 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.405 -5.234 -4.308 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.100 -3.384 -6.644 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.971 -4.874 -6.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.213 -3.412 -5.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.111 -3.882 -3.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.897 -2.410 -4.742 1.00 0.00 H new ATOM 412 N CYS A 26 -2.922 0.045 -2.433 1.00 0.00 N ATOM 413 CA CYS A 26 -3.278 1.134 -1.480 1.00 0.00 C ATOM 414 C CYS A 26 -4.591 0.835 -0.756 1.00 0.00 C ATOM 415 O CYS A 26 -5.270 -0.132 -1.047 1.00 0.00 O ATOM 416 CB CYS A 26 -3.384 2.452 -2.253 1.00 0.00 C ATOM 417 SG CYS A 26 -1.834 3.267 -2.700 1.00 0.00 S ATOM 0 H CYS A 26 -2.996 0.283 -3.422 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.499 1.208 -0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.944 2.264 -3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.973 3.148 -1.656 1.00 0.00 H new ATOM 422 N VAL A 27 -4.892 1.697 0.176 1.00 0.00 N ATOM 423 CA VAL A 27 -6.133 1.569 0.994 1.00 0.00 C ATOM 424 C VAL A 27 -6.918 2.899 0.965 1.00 0.00 C ATOM 425 O VAL A 27 -6.275 3.923 0.789 1.00 0.00 O ATOM 426 CB VAL A 27 -5.698 1.186 2.435 1.00 0.00 C ATOM 427 CG1 VAL A 27 -6.931 0.825 3.287 1.00 0.00 C ATOM 428 CG2 VAL A 27 -4.770 -0.056 2.392 1.00 0.00 C ATOM 429 OXT VAL A 27 -8.124 2.818 1.121 1.00 0.00 O ATOM 0 H VAL A 27 -4.315 2.505 0.411 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.796 0.800 0.598 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.177 2.039 2.871 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.612 0.559 4.295 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.604 1.681 3.334 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.450 -0.020 2.836 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.468 -0.320 3.406 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.304 -0.894 1.943 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.885 0.171 1.798 1.00 0.00 H new