USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 336 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 MET CE :methyl -104:sc= -9.89! (180deg=-14.7!) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0.224 (180deg=-0.0747) USER MOD Single : A 3 LYS NZ :NH3+ 177:sc= -2.98! (180deg=-3.01!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : B 12 LYS NZ :NH3+ -130:sc= 0.0457 (180deg=-0.4) USER MOD Single : B 16 THR OG1 : rot 82:sc= -5.04 USER MOD Single : B 18 HIS : no HD1:sc= -4.42! C(o=-4.4!,f=-7.1!) USER MOD Single : B 21 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.014) USER MOD Single : B 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.870 -4.570 8.993 1.00 0.00 N ATOM 2 CA MET A 1 13.863 -3.478 9.060 1.00 0.00 C ATOM 3 C MET A 1 12.978 -3.612 10.300 1.00 0.00 C ATOM 4 O MET A 1 13.424 -4.096 11.340 1.00 0.00 O ATOM 5 CB MET A 1 13.021 -3.502 7.786 1.00 0.00 C ATOM 6 CG MET A 1 13.216 -4.739 6.927 1.00 0.00 C ATOM 7 SD MET A 1 12.509 -6.229 7.663 1.00 0.00 S ATOM 8 CE MET A 1 11.012 -5.579 8.404 1.00 0.00 C ATOM 0 H1 MET A 1 15.539 -4.378 8.220 1.00 0.00 H new ATOM 0 H2 MET A 1 15.387 -4.621 9.894 1.00 0.00 H new ATOM 0 H3 MET A 1 14.389 -5.475 8.818 1.00 0.00 H new ATOM 0 HA MET A 1 14.380 -2.522 9.138 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.969 -3.427 8.059 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.259 -2.620 7.191 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.761 -4.572 5.951 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.282 -4.894 6.760 1.00 0.00 H new ATOM 0 HE1 MET A 1 11.148 -5.493 9.482 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.796 -4.596 7.986 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.181 -6.253 8.196 1.00 0.00 H new ATOM 20 N TRP A 2 11.730 -3.161 10.190 1.00 0.00 N ATOM 21 CA TRP A 2 10.791 -3.208 11.309 1.00 0.00 C ATOM 22 C TRP A 2 9.548 -4.032 10.972 1.00 0.00 C ATOM 23 O TRP A 2 9.372 -5.142 11.476 1.00 0.00 O ATOM 24 CB TRP A 2 10.380 -1.781 11.699 1.00 0.00 C ATOM 25 CG TRP A 2 11.154 -0.744 10.964 1.00 0.00 C ATOM 26 CD1 TRP A 2 12.221 -0.011 11.393 1.00 0.00 C ATOM 27 CD2 TRP A 2 10.901 -0.350 9.633 1.00 0.00 C ATOM 28 NE1 TRP A 2 12.646 0.822 10.383 1.00 0.00 N ATOM 29 CE2 TRP A 2 11.842 0.625 9.288 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.956 -0.746 8.705 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.858 1.213 8.029 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.966 -0.171 7.465 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.913 0.800 7.130 1.00 0.00 C ATOM 0 H TRP A 2 11.345 -2.758 9.336 1.00 0.00 H new ATOM 0 HA TRP A 2 11.293 -3.692 12.147 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.317 -1.645 11.500 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.524 -1.645 12.771 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.665 -0.074 12.376 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.427 1.476 10.439 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.222 -1.497 8.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.588 1.966 7.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.231 -0.472 6.733 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.899 1.234 6.141 1.00 0.00 H new ATOM 44 N LYS A 3 8.675 -3.466 10.141 1.00 0.00 N ATOM 45 CA LYS A 3 7.431 -4.130 9.761 1.00 0.00 C ATOM 46 C LYS A 3 7.314 -4.341 8.256 1.00 0.00 C ATOM 47 O LYS A 3 6.625 -5.256 7.812 1.00 0.00 O ATOM 48 CB LYS A 3 6.236 -3.317 10.258 1.00 0.00 C ATOM 49 CG LYS A 3 6.183 -1.902 9.704 1.00 0.00 C ATOM 50 CD LYS A 3 7.185 -0.993 10.376 1.00 0.00 C ATOM 51 CE LYS A 3 7.053 0.440 9.892 1.00 0.00 C ATOM 52 NZ LYS A 3 5.631 0.859 9.735 1.00 0.00 N ATOM 0 H LYS A 3 8.807 -2.547 9.718 1.00 0.00 H new ATOM 0 HA LYS A 3 7.439 -5.115 10.228 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.317 -3.837 9.988 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.268 -3.270 11.347 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.377 -1.925 8.632 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.180 -1.498 9.838 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.041 -1.027 11.456 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.194 -1.353 10.177 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.549 1.106 10.598 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.568 0.547 8.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.593 1.859 9.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.176 0.275 9.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.131 0.736 10.639 1.00 0.00 H new ATOM 66 N VAL A 4 7.969 -3.480 7.488 1.00 0.00 N ATOM 67 CA VAL A 4 7.934 -3.542 6.025 1.00 0.00 C ATOM 68 C VAL A 4 7.958 -4.971 5.513 1.00 0.00 C ATOM 69 O VAL A 4 7.208 -5.312 4.601 1.00 0.00 O ATOM 70 CB VAL A 4 9.117 -2.784 5.419 1.00 0.00 C ATOM 71 CG1 VAL A 4 10.359 -3.043 6.227 1.00 0.00 C ATOM 72 CG2 VAL A 4 9.357 -3.175 3.975 1.00 0.00 C ATOM 0 H VAL A 4 8.540 -2.719 7.857 1.00 0.00 H new ATOM 0 HA VAL A 4 6.997 -3.077 5.719 1.00 0.00 H new ATOM 0 HB VAL A 4 8.875 -1.721 5.442 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.197 -2.500 5.790 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.203 -2.706 7.252 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.578 -4.111 6.226 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.205 -2.614 3.582 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.570 -4.242 3.918 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.469 -2.950 3.385 1.00 0.00 H new ATOM 82 N GLY A 5 8.819 -5.796 6.102 1.00 0.00 N ATOM 83 CA GLY A 5 8.920 -7.182 5.691 1.00 0.00 C ATOM 84 C GLY A 5 7.588 -7.720 5.254 1.00 0.00 C ATOM 85 O GLY A 5 7.478 -8.390 4.227 1.00 0.00 O ATOM 0 H GLY A 5 9.449 -5.527 6.858 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.636 -7.270 4.874 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.304 -7.781 6.517 1.00 0.00 H new ATOM 89 N PHE A 6 6.566 -7.392 6.028 1.00 0.00 N ATOM 90 CA PHE A 6 5.230 -7.800 5.722 1.00 0.00 C ATOM 91 C PHE A 6 4.338 -6.588 5.533 1.00 0.00 C ATOM 92 O PHE A 6 3.192 -6.718 5.132 1.00 0.00 O ATOM 93 CB PHE A 6 4.677 -8.666 6.824 1.00 0.00 C ATOM 94 CG PHE A 6 5.726 -9.328 7.672 1.00 0.00 C ATOM 95 CD1 PHE A 6 6.250 -10.558 7.311 1.00 0.00 C ATOM 96 CD2 PHE A 6 6.186 -8.721 8.830 1.00 0.00 C ATOM 97 CE1 PHE A 6 7.212 -11.171 8.089 1.00 0.00 C ATOM 98 CE2 PHE A 6 7.150 -9.329 9.612 1.00 0.00 C ATOM 99 CZ PHE A 6 7.664 -10.556 9.241 1.00 0.00 C ATOM 0 H PHE A 6 6.652 -6.837 6.880 1.00 0.00 H new ATOM 0 HA PHE A 6 5.254 -8.375 4.796 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.039 -8.057 7.464 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.043 -9.436 6.383 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.902 -11.043 6.411 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.787 -7.762 9.125 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.611 -12.131 7.797 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.501 -8.845 10.512 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.417 -11.034 9.850 1.00 0.00 H new ATOM 109 N PHE A 7 4.869 -5.411 5.842 1.00 0.00 N ATOM 110 CA PHE A 7 4.104 -4.179 5.722 1.00 0.00 C ATOM 111 C PHE A 7 4.058 -3.665 4.297 1.00 0.00 C ATOM 112 O PHE A 7 3.008 -3.243 3.816 1.00 0.00 O ATOM 113 CB PHE A 7 4.691 -3.118 6.636 1.00 0.00 C ATOM 114 CG PHE A 7 3.800 -2.773 7.784 1.00 0.00 C ATOM 115 CD1 PHE A 7 3.249 -3.767 8.573 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.513 -1.455 8.072 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.424 -3.448 9.634 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.689 -1.124 9.128 1.00 0.00 C ATOM 119 CZ PHE A 7 2.142 -2.122 9.911 1.00 0.00 C ATOM 0 H PHE A 7 5.824 -5.285 6.177 1.00 0.00 H new ATOM 0 HA PHE A 7 3.079 -4.401 6.019 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.649 -3.468 7.020 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.890 -2.217 6.056 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.466 -4.803 8.357 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.939 -0.672 7.463 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.000 -4.231 10.245 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.472 -0.088 9.342 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.495 -1.868 10.738 1.00 0.00 H new ATOM 129 N LYS A 8 5.194 -3.705 3.628 1.00 0.00 N ATOM 130 CA LYS A 8 5.283 -3.247 2.253 1.00 0.00 C ATOM 131 C LYS A 8 4.194 -3.915 1.418 1.00 0.00 C ATOM 132 O LYS A 8 3.773 -3.403 0.383 1.00 0.00 O ATOM 133 CB LYS A 8 6.648 -3.604 1.687 1.00 0.00 C ATOM 134 CG LYS A 8 6.819 -5.094 1.524 1.00 0.00 C ATOM 135 CD LYS A 8 8.199 -5.558 1.940 1.00 0.00 C ATOM 136 CE LYS A 8 8.411 -7.011 1.569 1.00 0.00 C ATOM 137 NZ LYS A 8 9.631 -7.204 0.739 1.00 0.00 N ATOM 0 H LYS A 8 6.072 -4.051 4.015 1.00 0.00 H new ATOM 0 HA LYS A 8 5.148 -2.166 2.223 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.779 -3.116 0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.426 -3.220 2.347 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.068 -5.612 2.120 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.644 -5.367 0.483 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.956 -4.940 1.457 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.322 -5.431 3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.492 -7.608 2.477 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.541 -7.376 1.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.738 -8.212 0.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.543 -6.655 -0.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.466 -6.880 1.268 1.00 0.00 H new ATOM 151 N ARG A 9 3.750 -5.077 1.895 1.00 0.00 N ATOM 152 CA ARG A 9 2.712 -5.845 1.225 1.00 0.00 C ATOM 153 C ARG A 9 1.383 -5.689 1.959 1.00 0.00 C ATOM 154 O ARG A 9 0.382 -5.266 1.380 1.00 0.00 O ATOM 155 CB ARG A 9 3.097 -7.324 1.172 1.00 0.00 C ATOM 156 CG ARG A 9 4.592 -7.569 1.053 1.00 0.00 C ATOM 157 CD ARG A 9 5.143 -8.245 2.300 1.00 0.00 C ATOM 158 NE ARG A 9 4.973 -9.695 2.257 1.00 0.00 N ATOM 159 CZ ARG A 9 5.784 -10.515 1.595 1.00 0.00 C ATOM 160 NH1 ARG A 9 6.809 -10.029 0.908 1.00 0.00 N ATOM 161 NH2 ARG A 9 5.570 -11.824 1.619 1.00 0.00 N ATOM 0 H ARG A 9 4.100 -5.507 2.751 1.00 0.00 H new ATOM 0 HA ARG A 9 2.606 -5.467 0.208 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.729 -7.817 2.072 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.594 -7.790 0.324 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.792 -8.191 0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.106 -6.621 0.893 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.202 -8.007 2.404 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.639 -7.847 3.181 1.00 0.00 H new ATOM 0 HE ARG A 9 4.187 -10.102 2.764 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.977 -9.023 0.886 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.429 -10.661 0.401 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.783 -12.202 2.146 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.193 -12.452 1.111 1.00 0.00 H new ATOM 175 N ASN A 10 1.392 -6.039 3.243 1.00 0.00 N ATOM 176 CA ASN A 10 0.203 -5.950 4.082 1.00 0.00 C ATOM 177 C ASN A 10 -0.276 -4.515 4.216 1.00 0.00 C ATOM 178 O ASN A 10 -1.143 -4.061 3.468 1.00 0.00 O ATOM 179 CB ASN A 10 0.477 -6.529 5.459 1.00 0.00 C ATOM 180 CG ASN A 10 -0.717 -7.276 6.021 1.00 0.00 C ATOM 181 OD1 ASN A 10 -1.853 -6.816 5.924 1.00 0.00 O ATOM 182 ND2 ASN A 10 -0.462 -8.436 6.614 1.00 0.00 N ATOM 0 H ASN A 10 2.218 -6.390 3.727 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.583 -6.530 3.598 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.331 -7.204 5.403 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.752 -5.724 6.140 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.225 -8.984 7.012 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.497 -8.779 6.672 1.00 0.00 H new ATOM 189 N ARG A 11 0.298 -3.809 5.177 1.00 0.00 N ATOM 190 CA ARG A 11 -0.054 -2.426 5.434 1.00 0.00 C ATOM 191 C ARG A 11 0.643 -1.495 4.453 1.00 0.00 C ATOM 192 O ARG A 11 0.944 -0.346 4.835 1.00 0.00 O ATOM 193 CB ARG A 11 0.328 -2.070 6.858 1.00 0.00 C ATOM 194 CG ARG A 11 -0.856 -2.004 7.809 1.00 0.00 C ATOM 195 CD ARG A 11 -1.439 -3.384 8.068 1.00 0.00 C ATOM 196 NE ARG A 11 -0.416 -4.343 8.477 1.00 0.00 N ATOM 197 CZ ARG A 11 -0.584 -5.228 9.453 1.00 0.00 C ATOM 198 NH1 ARG A 11 -1.731 -5.275 10.120 1.00 0.00 N ATOM 199 NH2 ARG A 11 0.394 -6.069 9.764 1.00 0.00 N ATOM 200 OXT ARG A 11 0.879 -1.927 3.308 1.00 0.00 O ATOM 0 H ARG A 11 1.018 -4.179 5.798 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.129 -2.305 5.302 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.040 -2.807 7.229 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.837 -1.106 6.858 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.542 -1.557 8.752 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.625 -1.355 7.390 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.202 -3.315 8.843 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.933 -3.744 7.166 1.00 0.00 H new ATOM 0 HE ARG A 11 0.478 -4.332 7.985 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.485 -4.631 9.883 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.858 -5.956 10.869 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.276 -6.036 9.253 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.264 -6.748 10.514 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 9.914 1.082 0.746 1.00 0.00 N ATOM 216 CA LYS B 12 8.899 0.685 1.755 1.00 0.00 C ATOM 217 C LYS B 12 8.259 1.905 2.405 1.00 0.00 C ATOM 218 O LYS B 12 7.127 1.845 2.883 1.00 0.00 O ATOM 219 CB LYS B 12 9.577 -0.190 2.815 1.00 0.00 C ATOM 220 CG LYS B 12 10.154 0.586 3.989 1.00 0.00 C ATOM 221 CD LYS B 12 11.351 1.429 3.575 1.00 0.00 C ATOM 222 CE LYS B 12 12.552 0.563 3.239 1.00 0.00 C ATOM 223 NZ LYS B 12 13.019 -0.223 4.415 1.00 0.00 N ATOM 0 HA LYS B 12 8.105 0.125 1.261 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.852 -0.911 3.192 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.377 -0.759 2.342 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.384 1.231 4.412 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.453 -0.110 4.773 1.00 0.00 H new ATOM 0 HD2 LYS B 12 11.087 2.038 2.710 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.610 2.115 4.381 1.00 0.00 H new ATOM 0 HE2 LYS B 12 12.293 -0.117 2.428 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.365 1.194 2.879 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 14.045 -0.098 4.531 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 12.530 0.109 5.271 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.808 -1.230 4.265 1.00 0.00 H new ATOM 239 N LEU B 13 8.992 3.015 2.423 1.00 0.00 N ATOM 240 CA LEU B 13 8.489 4.243 3.020 1.00 0.00 C ATOM 241 C LEU B 13 7.501 4.935 2.088 1.00 0.00 C ATOM 242 O LEU B 13 7.382 6.161 2.079 1.00 0.00 O ATOM 243 CB LEU B 13 9.643 5.178 3.378 1.00 0.00 C ATOM 244 CG LEU B 13 9.599 5.727 4.804 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.733 5.148 5.635 1.00 0.00 C ATOM 246 CD2 LEU B 13 9.662 7.247 4.792 1.00 0.00 C ATOM 0 H LEU B 13 9.931 3.087 2.032 1.00 0.00 H new ATOM 0 HA LEU B 13 7.961 3.984 3.938 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.583 4.644 3.237 1.00 0.00 H new ATOM 0 HB3 LEU B 13 9.645 6.015 2.680 1.00 0.00 H new ATOM 0 HG LEU B 13 8.655 5.427 5.260 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.685 5.551 6.647 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.640 4.063 5.672 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.688 5.415 5.183 1.00 0.00 H new ATOM 0 HD21 LEU B 13 9.630 7.621 5.815 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.589 7.569 4.317 1.00 0.00 H new ATOM 0 HD23 LEU B 13 8.813 7.642 4.235 1.00 0.00 H new ATOM 258 N LEU B 14 6.781 4.125 1.326 1.00 0.00 N ATOM 259 CA LEU B 14 5.775 4.611 0.396 1.00 0.00 C ATOM 260 C LEU B 14 4.510 3.775 0.553 1.00 0.00 C ATOM 261 O LEU B 14 3.399 4.248 0.317 1.00 0.00 O ATOM 262 CB LEU B 14 6.301 4.548 -1.046 1.00 0.00 C ATOM 263 CG LEU B 14 5.385 3.856 -2.059 1.00 0.00 C ATOM 264 CD1 LEU B 14 4.351 4.832 -2.600 1.00 0.00 C ATOM 265 CD2 LEU B 14 6.205 3.264 -3.194 1.00 0.00 C ATOM 0 H LEU B 14 6.879 3.110 1.336 1.00 0.00 H new ATOM 0 HA LEU B 14 5.544 5.653 0.617 1.00 0.00 H new ATOM 0 HB2 LEU B 14 6.488 5.565 -1.389 1.00 0.00 H new ATOM 0 HB3 LEU B 14 7.261 4.032 -1.040 1.00 0.00 H new ATOM 0 HG LEU B 14 4.859 3.047 -1.553 1.00 0.00 H new ATOM 0 HD11 LEU B 14 3.710 4.321 -3.318 1.00 0.00 H new ATOM 0 HD12 LEU B 14 3.744 5.212 -1.778 1.00 0.00 H new ATOM 0 HD13 LEU B 14 4.857 5.663 -3.092 1.00 0.00 H new ATOM 0 HD21 LEU B 14 5.540 2.775 -3.906 1.00 0.00 H new ATOM 0 HD22 LEU B 14 6.756 4.058 -3.698 1.00 0.00 H new ATOM 0 HD23 LEU B 14 6.907 2.533 -2.793 1.00 0.00 H new ATOM 277 N ILE B 15 4.700 2.526 0.967 1.00 0.00 N ATOM 278 CA ILE B 15 3.593 1.605 1.178 1.00 0.00 C ATOM 279 C ILE B 15 3.573 1.086 2.616 1.00 0.00 C ATOM 280 O ILE B 15 2.607 1.287 3.343 1.00 0.00 O ATOM 281 CB ILE B 15 3.667 0.411 0.201 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.778 -0.740 0.671 1.00 0.00 C ATOM 283 CG2 ILE B 15 5.103 -0.065 0.045 1.00 0.00 C ATOM 284 CD1 ILE B 15 1.351 -0.335 0.940 1.00 0.00 C ATOM 0 H ILE B 15 5.618 2.128 1.164 1.00 0.00 H new ATOM 0 HA ILE B 15 2.674 2.159 0.990 1.00 0.00 H new ATOM 0 HB ILE B 15 3.303 0.750 -0.769 1.00 0.00 H new ATOM 0 HG12 ILE B 15 2.787 -1.526 -0.085 1.00 0.00 H new ATOM 0 HG13 ILE B 15 3.202 -1.167 1.580 1.00 0.00 H new ATOM 0 HG21 ILE B 15 5.134 -0.907 -0.647 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.716 0.748 -0.345 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.490 -0.378 1.015 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.782 -1.204 1.269 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.330 0.428 1.718 1.00 0.00 H new ATOM 0 HD13 ILE B 15 0.908 0.064 0.028 1.00 0.00 H new ATOM 296 N THR B 16 4.646 0.408 3.002 1.00 0.00 N ATOM 297 CA THR B 16 4.777 -0.163 4.341 1.00 0.00 C ATOM 298 C THR B 16 4.230 0.768 5.416 1.00 0.00 C ATOM 299 O THR B 16 3.179 0.531 6.010 1.00 0.00 O ATOM 300 CB THR B 16 6.262 -0.435 4.634 1.00 0.00 C ATOM 301 OG1 THR B 16 6.682 -1.649 4.053 1.00 0.00 O ATOM 302 CG2 THR B 16 6.603 -0.496 6.111 1.00 0.00 C ATOM 0 H THR B 16 5.450 0.237 2.398 1.00 0.00 H new ATOM 0 HA THR B 16 4.198 -1.086 4.364 1.00 0.00 H new ATOM 0 HB THR B 16 6.783 0.417 4.198 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.892 -1.503 3.107 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.669 -0.691 6.231 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.353 0.455 6.582 1.00 0.00 H new ATOM 0 HG23 THR B 16 6.032 -1.296 6.583 1.00 0.00 H new ATOM 310 N ILE B 17 5.005 1.796 5.676 1.00 0.00 N ATOM 311 CA ILE B 17 4.721 2.782 6.703 1.00 0.00 C ATOM 312 C ILE B 17 3.915 3.968 6.185 1.00 0.00 C ATOM 313 O ILE B 17 3.017 4.469 6.860 1.00 0.00 O ATOM 314 CB ILE B 17 6.065 3.301 7.226 1.00 0.00 C ATOM 315 CG1 ILE B 17 5.878 4.489 8.169 1.00 0.00 C ATOM 316 CG2 ILE B 17 6.936 3.676 6.033 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.446 4.087 9.560 1.00 0.00 C ATOM 0 H ILE B 17 5.872 1.977 5.169 1.00 0.00 H new ATOM 0 HA ILE B 17 4.124 2.302 7.478 1.00 0.00 H new ATOM 0 HB ILE B 17 6.554 2.518 7.806 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.814 5.044 8.233 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.135 5.165 7.747 1.00 0.00 H new ATOM 0 HG21 ILE B 17 7.897 4.048 6.387 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.095 2.797 5.408 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.440 4.451 5.450 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.332 4.978 10.177 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.494 3.558 9.507 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.200 3.434 10.001 1.00 0.00 H new ATOM 329 N HIS B 18 4.281 4.432 5.005 1.00 0.00 N ATOM 330 CA HIS B 18 3.649 5.587 4.393 1.00 0.00 C ATOM 331 C HIS B 18 2.149 5.382 4.169 1.00 0.00 C ATOM 332 O HIS B 18 1.403 6.347 4.000 1.00 0.00 O ATOM 333 CB HIS B 18 4.363 5.891 3.075 1.00 0.00 C ATOM 334 CG HIS B 18 3.600 6.784 2.157 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.440 6.384 1.552 1.00 0.00 N ATOM 336 CD2 HIS B 18 3.831 8.050 1.737 1.00 0.00 C ATOM 337 CE1 HIS B 18 1.979 7.360 0.790 1.00 0.00 C ATOM 338 NE2 HIS B 18 2.806 8.386 0.887 1.00 0.00 N ATOM 0 H HIS B 18 5.025 4.019 4.443 1.00 0.00 H new ATOM 0 HA HIS B 18 3.739 6.434 5.073 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.326 6.352 3.295 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.569 4.952 2.562 1.00 0.00 H new ATOM 0 HD2 HIS B 18 4.664 8.677 2.017 1.00 0.00 H new ATOM 0 HE1 HIS B 18 1.081 7.325 0.191 1.00 0.00 H new ATOM 0 HE2 HIS B 18 2.700 9.281 0.409 1.00 0.00 H new ATOM 347 N ASP B 19 1.705 4.135 4.164 1.00 0.00 N ATOM 348 CA ASP B 19 0.291 3.845 3.954 1.00 0.00 C ATOM 349 C ASP B 19 -0.551 4.398 5.096 1.00 0.00 C ATOM 350 O ASP B 19 -1.450 5.210 4.875 1.00 0.00 O ATOM 351 CB ASP B 19 0.077 2.347 3.801 1.00 0.00 C ATOM 352 CG ASP B 19 -1.387 1.952 3.850 1.00 0.00 C ATOM 353 OD1 ASP B 19 -2.217 2.673 3.256 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.702 0.923 4.482 1.00 0.00 O ATOM 0 H ASP B 19 2.294 3.314 4.301 1.00 0.00 H new ATOM 0 HA ASP B 19 -0.029 4.335 3.034 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.505 2.019 2.854 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.616 1.825 4.592 1.00 0.00 H new ATOM 359 N ARG B 20 -0.241 3.982 6.321 1.00 0.00 N ATOM 360 CA ARG B 20 -0.965 4.473 7.491 1.00 0.00 C ATOM 361 C ARG B 20 -0.684 5.958 7.677 1.00 0.00 C ATOM 362 O ARG B 20 -1.221 6.605 8.575 1.00 0.00 O ATOM 363 CB ARG B 20 -0.551 3.701 8.746 1.00 0.00 C ATOM 364 CG ARG B 20 0.937 3.407 8.821 1.00 0.00 C ATOM 365 CD ARG B 20 1.505 3.746 10.190 1.00 0.00 C ATOM 366 NE ARG B 20 0.674 3.220 11.271 1.00 0.00 N ATOM 367 CZ ARG B 20 1.113 2.362 12.188 1.00 0.00 C ATOM 368 NH1 ARG B 20 2.369 1.936 12.156 1.00 0.00 N ATOM 369 NH2 ARG B 20 0.295 1.929 13.137 1.00 0.00 N ATOM 0 H ARG B 20 0.500 3.312 6.529 1.00 0.00 H new ATOM 0 HA ARG B 20 -2.033 4.322 7.332 1.00 0.00 H new ATOM 0 HB2 ARG B 20 -0.844 4.273 9.626 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -1.100 2.760 8.780 1.00 0.00 H new ATOM 0 HG2 ARG B 20 1.112 2.353 8.604 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.461 3.981 8.057 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.512 3.339 10.276 1.00 0.00 H new ATOM 0 HD3 ARG B 20 1.589 4.828 10.290 1.00 0.00 H new ATOM 0 HE ARG B 20 -0.297 3.528 11.325 1.00 0.00 H new ATOM 0 HH11 ARG B 20 3.001 2.266 11.427 1.00 0.00 H new ATOM 0 HH12 ARG B 20 2.703 1.278 12.861 1.00 0.00 H new ATOM 0 HH21 ARG B 20 -0.672 2.254 13.164 1.00 0.00 H new ATOM 0 HH22 ARG B 20 0.632 1.271 13.840 1.00 0.00 H new ATOM 383 N LYS B 21 0.175 6.478 6.809 1.00 0.00 N ATOM 384 CA LYS B 21 0.569 7.874 6.833 1.00 0.00 C ATOM 385 C LYS B 21 -0.340 8.720 5.946 1.00 0.00 C ATOM 386 O LYS B 21 -0.703 9.840 6.303 1.00 0.00 O ATOM 387 CB LYS B 21 2.011 7.986 6.342 1.00 0.00 C ATOM 388 CG LYS B 21 2.441 9.407 6.021 1.00 0.00 C ATOM 389 CD LYS B 21 3.474 9.439 4.907 1.00 0.00 C ATOM 390 CE LYS B 21 3.785 10.863 4.477 1.00 0.00 C ATOM 391 NZ LYS B 21 4.470 11.632 5.554 1.00 0.00 N ATOM 0 H LYS B 21 0.618 5.937 6.066 1.00 0.00 H new ATOM 0 HA LYS B 21 0.484 8.246 7.854 1.00 0.00 H new ATOM 0 HB2 LYS B 21 2.677 7.578 7.103 1.00 0.00 H new ATOM 0 HB3 LYS B 21 2.130 7.370 5.451 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.571 9.994 5.728 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.854 9.874 6.915 1.00 0.00 H new ATOM 0 HD2 LYS B 21 4.389 8.951 5.244 1.00 0.00 H new ATOM 0 HD3 LYS B 21 3.106 8.872 4.052 1.00 0.00 H new ATOM 0 HE2 LYS B 21 4.415 10.844 3.588 1.00 0.00 H new ATOM 0 HE3 LYS B 21 2.860 11.369 4.202 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 4.740 12.569 5.193 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 3.826 11.745 6.363 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 5.322 11.119 5.858 1.00 0.00 H new ATOM 405 N GLU B 22 -0.685 8.182 4.781 1.00 0.00 N ATOM 406 CA GLU B 22 -1.530 8.895 3.836 1.00 0.00 C ATOM 407 C GLU B 22 -3.008 8.788 4.209 1.00 0.00 C ATOM 408 O GLU B 22 -3.466 9.437 5.150 1.00 0.00 O ATOM 409 CB GLU B 22 -1.295 8.370 2.414 1.00 0.00 C ATOM 410 CG GLU B 22 -1.181 6.854 2.328 1.00 0.00 C ATOM 411 CD GLU B 22 -1.902 6.282 1.124 1.00 0.00 C ATOM 412 OE1 GLU B 22 -2.806 6.962 0.593 1.00 0.00 O ATOM 413 OE2 GLU B 22 -1.566 5.152 0.712 1.00 0.00 O ATOM 0 H GLU B 22 -0.392 7.256 4.471 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.258 9.950 3.875 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -2.114 8.700 1.775 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -0.383 8.816 2.018 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.128 6.575 2.283 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.590 6.411 3.236 1.00 0.00 H new ATOM 420 N PHE B 23 -3.753 7.987 3.455 1.00 0.00 N ATOM 421 CA PHE B 23 -5.181 7.822 3.696 1.00 0.00 C ATOM 422 C PHE B 23 -5.552 6.366 3.974 1.00 0.00 C ATOM 423 O PHE B 23 -6.583 5.883 3.505 1.00 0.00 O ATOM 424 CB PHE B 23 -5.964 8.335 2.490 1.00 0.00 C ATOM 425 CG PHE B 23 -5.814 9.812 2.261 1.00 0.00 C ATOM 426 CD1 PHE B 23 -6.239 10.722 3.216 1.00 0.00 C ATOM 427 CD2 PHE B 23 -5.248 10.289 1.090 1.00 0.00 C ATOM 428 CE1 PHE B 23 -6.102 12.081 3.007 1.00 0.00 C ATOM 429 CE2 PHE B 23 -5.109 11.647 0.875 1.00 0.00 C ATOM 430 CZ PHE B 23 -5.536 12.544 1.834 1.00 0.00 C ATOM 0 H PHE B 23 -3.391 7.442 2.672 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.438 8.400 4.584 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -5.633 7.802 1.599 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.020 8.102 2.627 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -6.682 10.365 4.134 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -4.912 9.592 0.337 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -6.437 12.780 3.759 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -4.667 12.006 -0.042 1.00 0.00 H new ATOM 0 HZ PHE B 23 -5.428 13.606 1.668 1.00 0.00 H new ATOM 440 N ALA B 24 -4.718 5.669 4.740 1.00 0.00 N ATOM 441 CA ALA B 24 -4.983 4.273 5.071 1.00 0.00 C ATOM 442 C ALA B 24 -6.281 4.127 5.859 1.00 0.00 C ATOM 443 O ALA B 24 -6.750 3.013 6.094 1.00 0.00 O ATOM 444 CB ALA B 24 -3.828 3.673 5.854 1.00 0.00 C ATOM 0 H ALA B 24 -3.859 6.045 5.141 1.00 0.00 H new ATOM 0 HA ALA B 24 -5.089 3.730 4.132 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -4.050 2.632 6.089 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.918 3.724 5.257 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.687 4.231 6.779 1.00 0.00 H new ATOM 450 N LYS B 25 -6.851 5.257 6.271 1.00 0.00 N ATOM 451 CA LYS B 25 -8.095 5.255 7.039 1.00 0.00 C ATOM 452 C LYS B 25 -9.161 4.409 6.351 1.00 0.00 C ATOM 453 O LYS B 25 -9.867 3.639 7.002 1.00 0.00 O ATOM 454 CB LYS B 25 -8.612 6.683 7.247 1.00 0.00 C ATOM 455 CG LYS B 25 -8.037 7.705 6.276 1.00 0.00 C ATOM 456 CD LYS B 25 -6.759 8.332 6.815 1.00 0.00 C ATOM 457 CE LYS B 25 -7.037 9.236 8.006 1.00 0.00 C ATOM 458 NZ LYS B 25 -6.019 10.316 8.132 1.00 0.00 N ATOM 0 H LYS B 25 -6.472 6.186 6.086 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.880 4.817 8.014 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.698 6.681 7.153 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.380 6.996 8.265 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.832 7.224 5.320 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -8.775 8.485 6.089 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.063 7.546 7.109 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -6.275 8.907 6.026 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -8.027 9.680 7.901 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -7.050 8.640 8.919 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -6.244 10.910 8.955 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -5.077 9.893 8.257 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -6.024 10.900 7.272 1.00 0.00 H new ATOM 472 N PHE B 26 -9.271 4.547 5.032 1.00 0.00 N ATOM 473 CA PHE B 26 -10.250 3.781 4.270 1.00 0.00 C ATOM 474 C PHE B 26 -9.565 2.823 3.315 1.00 0.00 C ATOM 475 O PHE B 26 -10.218 2.154 2.519 1.00 0.00 O ATOM 476 CB PHE B 26 -11.205 4.698 3.502 1.00 0.00 C ATOM 477 CG PHE B 26 -10.766 6.130 3.457 1.00 0.00 C ATOM 478 CD1 PHE B 26 -9.801 6.540 2.557 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.322 7.066 4.313 1.00 0.00 C ATOM 480 CE1 PHE B 26 -9.394 7.856 2.508 1.00 0.00 C ATOM 481 CE2 PHE B 26 -10.921 8.386 4.270 1.00 0.00 C ATOM 482 CZ PHE B 26 -9.954 8.782 3.366 1.00 0.00 C ATOM 0 H PHE B 26 -8.698 5.178 4.473 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.836 3.203 4.985 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.308 4.327 2.482 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -12.192 4.645 3.961 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.360 5.820 1.883 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.077 6.760 5.022 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -8.638 8.162 1.800 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -11.362 9.108 4.941 1.00 0.00 H new ATOM 0 HZ PHE B 26 -9.637 9.814 3.330 1.00 0.00 H new ATOM 492 N GLU B 27 -8.247 2.742 3.414 1.00 0.00 N ATOM 493 CA GLU B 27 -7.484 1.842 2.567 1.00 0.00 C ATOM 494 C GLU B 27 -7.637 0.412 3.051 1.00 0.00 C ATOM 495 O GLU B 27 -6.943 -0.493 2.599 1.00 0.00 O ATOM 496 CB GLU B 27 -6.022 2.246 2.546 1.00 0.00 C ATOM 497 CG GLU B 27 -5.651 3.015 1.301 1.00 0.00 C ATOM 498 CD GLU B 27 -4.345 2.543 0.694 1.00 0.00 C ATOM 499 OE1 GLU B 27 -3.985 1.365 0.902 1.00 0.00 O ATOM 500 OE2 GLU B 27 -3.677 3.353 0.017 1.00 0.00 O ATOM 0 H GLU B 27 -7.687 3.286 4.070 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.871 1.907 1.550 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.804 2.855 3.423 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -5.401 1.353 2.616 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.448 2.913 0.564 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.573 4.075 1.542 1.00 0.00 H new ATOM 507 N GLU B 28 -8.569 0.225 3.967 1.00 0.00 N ATOM 508 CA GLU B 28 -8.862 -1.081 4.517 1.00 0.00 C ATOM 509 C GLU B 28 -10.326 -1.406 4.256 1.00 0.00 C ATOM 510 O GLU B 28 -10.804 -2.501 4.556 1.00 0.00 O ATOM 511 CB GLU B 28 -8.547 -1.099 6.012 1.00 0.00 C ATOM 512 CG GLU B 28 -7.057 -1.144 6.305 1.00 0.00 C ATOM 513 CD GLU B 28 -6.510 -2.557 6.346 1.00 0.00 C ATOM 514 OE1 GLU B 28 -6.297 -3.142 5.263 1.00 0.00 O ATOM 515 OE2 GLU B 28 -6.298 -3.081 7.460 1.00 0.00 O ATOM 0 H GLU B 28 -9.143 0.976 4.349 1.00 0.00 H new ATOM 0 HA GLU B 28 -8.242 -1.840 4.039 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -8.977 -0.213 6.479 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -9.028 -1.964 6.468 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -6.524 -0.575 5.543 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -6.864 -0.657 7.261 1.00 0.00 H new ATOM 522 N GLU B 29 -11.024 -0.425 3.686 1.00 0.00 N ATOM 523 CA GLU B 29 -12.436 -0.557 3.362 1.00 0.00 C ATOM 524 C GLU B 29 -12.680 -0.358 1.865 1.00 0.00 C ATOM 525 O GLU B 29 -13.090 -1.284 1.165 1.00 0.00 O ATOM 526 CB GLU B 29 -13.252 0.465 4.157 1.00 0.00 C ATOM 527 CG GLU B 29 -13.308 0.172 5.646 1.00 0.00 C ATOM 528 CD GLU B 29 -14.541 -0.618 6.038 1.00 0.00 C ATOM 529 OE1 GLU B 29 -15.663 -0.114 5.820 1.00 0.00 O ATOM 530 OE2 GLU B 29 -14.385 -1.741 6.562 1.00 0.00 O ATOM 0 H GLU B 29 -10.624 0.480 3.438 1.00 0.00 H new ATOM 0 HA GLU B 29 -12.751 -1.565 3.630 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.824 1.456 4.006 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -14.268 0.493 3.762 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -12.417 -0.384 5.937 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -13.292 1.112 6.198 1.00 0.00 H new ATOM 537 N ARG B 30 -12.442 0.865 1.386 1.00 0.00 N ATOM 538 CA ARG B 30 -12.655 1.194 -0.023 1.00 0.00 C ATOM 539 C ARG B 30 -11.375 1.677 -0.702 1.00 0.00 C ATOM 540 O ARG B 30 -11.084 1.292 -1.834 1.00 0.00 O ATOM 541 CB ARG B 30 -13.746 2.267 -0.147 1.00 0.00 C ATOM 542 CG ARG B 30 -13.369 3.432 -1.055 1.00 0.00 C ATOM 543 CD ARG B 30 -14.055 4.724 -0.637 1.00 0.00 C ATOM 544 NE ARG B 30 -15.364 4.491 -0.031 1.00 0.00 N ATOM 545 CZ ARG B 30 -15.753 5.035 1.119 1.00 0.00 C ATOM 546 NH1 ARG B 30 -14.933 5.834 1.789 1.00 0.00 N ATOM 547 NH2 ARG B 30 -16.961 4.780 1.601 1.00 0.00 N ATOM 0 H ARG B 30 -12.102 1.642 1.953 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.970 0.281 -0.529 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -14.656 1.803 -0.527 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -13.976 2.653 0.846 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -12.288 3.572 -1.035 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -13.641 3.193 -2.083 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -13.420 5.256 0.071 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -14.171 5.369 -1.508 1.00 0.00 H new ATOM 0 HE ARG B 30 -16.017 3.876 -0.517 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -14.002 6.032 1.423 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -15.234 6.250 2.671 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -17.595 4.165 1.090 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -17.257 5.198 2.483 1.00 0.00 H new ATOM 561 N ALA B 31 -10.629 2.542 -0.018 1.00 0.00 N ATOM 562 CA ALA B 31 -9.396 3.101 -0.568 1.00 0.00 C ATOM 563 C ALA B 31 -8.367 2.029 -0.901 1.00 0.00 C ATOM 564 O ALA B 31 -7.230 2.345 -1.239 1.00 0.00 O ATOM 565 CB ALA B 31 -8.786 4.102 0.389 1.00 0.00 C ATOM 0 H ALA B 31 -10.858 2.872 0.920 1.00 0.00 H new ATOM 0 HA ALA B 31 -9.672 3.601 -1.497 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -7.869 4.505 -0.041 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -9.492 4.914 0.565 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.557 3.609 1.334 1.00 0.00 H new ATOM 571 N ARG B 32 -8.761 0.769 -0.819 1.00 0.00 N ATOM 572 CA ARG B 32 -7.855 -0.321 -1.129 1.00 0.00 C ATOM 573 C ARG B 32 -8.251 -0.984 -2.423 1.00 0.00 C ATOM 574 O ARG B 32 -7.407 -1.267 -3.270 1.00 0.00 O ATOM 575 CB ARG B 32 -7.850 -1.353 -0.020 1.00 0.00 C ATOM 576 CG ARG B 32 -6.486 -1.966 0.210 1.00 0.00 C ATOM 577 CD ARG B 32 -5.977 -2.609 -1.063 1.00 0.00 C ATOM 578 NE ARG B 32 -6.332 -4.025 -1.142 1.00 0.00 N ATOM 579 CZ ARG B 32 -5.996 -4.815 -2.157 1.00 0.00 C ATOM 580 NH1 ARG B 32 -5.296 -4.334 -3.175 1.00 0.00 N ATOM 581 NH2 ARG B 32 -6.361 -6.091 -2.153 1.00 0.00 N ATOM 0 H ARG B 32 -9.698 0.478 -0.541 1.00 0.00 H new ATOM 0 HA ARG B 32 -6.854 0.098 -1.228 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -8.194 -0.887 0.904 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -8.561 -2.143 -0.263 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -5.787 -1.199 0.543 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -6.544 -2.711 1.004 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -6.389 -2.083 -1.924 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -4.893 -2.504 -1.114 1.00 0.00 H new ATOM 0 HE ARG B 32 -6.868 -4.430 -0.375 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -5.013 -3.354 -3.182 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -5.040 -4.944 -3.952 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -6.899 -6.465 -1.371 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -6.103 -6.698 -2.932 1.00 0.00 H new ATOM 595 N ALA B 33 -9.539 -1.227 -2.582 1.00 0.00 N ATOM 596 CA ALA B 33 -10.021 -1.848 -3.798 1.00 0.00 C ATOM 597 C ALA B 33 -9.651 -0.980 -4.988 1.00 0.00 C ATOM 598 O ALA B 33 -9.742 -1.399 -6.142 1.00 0.00 O ATOM 599 CB ALA B 33 -11.506 -2.102 -3.713 1.00 0.00 C ATOM 0 H ALA B 33 -10.260 -1.007 -1.894 1.00 0.00 H new ATOM 0 HA ALA B 33 -9.545 -2.820 -3.929 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -11.849 -2.569 -4.636 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -11.714 -2.764 -2.873 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -12.029 -1.157 -3.569 1.00 0.00 H new ATOM 605 N LYS B 34 -9.171 0.220 -4.674 1.00 0.00 N ATOM 606 CA LYS B 34 -8.705 1.154 -5.681 1.00 0.00 C ATOM 607 C LYS B 34 -7.515 0.520 -6.375 1.00 0.00 C ATOM 608 O LYS B 34 -7.336 0.619 -7.589 1.00 0.00 O ATOM 609 CB LYS B 34 -8.293 2.472 -5.015 1.00 0.00 C ATOM 610 CG LYS B 34 -9.181 2.863 -3.850 1.00 0.00 C ATOM 611 CD LYS B 34 -10.624 3.040 -4.282 1.00 0.00 C ATOM 612 CE LYS B 34 -10.919 4.478 -4.674 1.00 0.00 C ATOM 613 NZ LYS B 34 -12.012 4.567 -5.680 1.00 0.00 N ATOM 0 H LYS B 34 -9.096 0.566 -3.718 1.00 0.00 H new ATOM 0 HA LYS B 34 -9.492 1.372 -6.403 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -7.264 2.387 -4.665 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -8.312 3.268 -5.760 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -9.124 2.098 -3.076 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -8.816 3.791 -3.409 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -10.835 2.382 -5.125 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -11.287 2.741 -3.470 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -11.196 5.047 -3.786 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -10.016 4.937 -5.078 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -12.182 5.564 -5.920 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -11.738 4.046 -6.537 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -12.881 4.153 -5.286 1.00 0.00 H new ATOM 627 N TRP B 35 -6.722 -0.156 -5.555 1.00 0.00 N ATOM 628 CA TRP B 35 -5.535 -0.866 -5.998 1.00 0.00 C ATOM 629 C TRP B 35 -5.922 -2.224 -6.570 1.00 0.00 C ATOM 630 O TRP B 35 -5.276 -2.738 -7.484 1.00 0.00 O ATOM 631 CB TRP B 35 -4.587 -1.057 -4.813 1.00 0.00 C ATOM 632 CG TRP B 35 -4.646 0.058 -3.822 1.00 0.00 C ATOM 633 CD1 TRP B 35 -4.604 -0.072 -2.471 1.00 0.00 C ATOM 634 CD2 TRP B 35 -4.779 1.463 -4.087 1.00 0.00 C ATOM 635 NE1 TRP B 35 -4.705 1.151 -1.876 1.00 0.00 N ATOM 636 CE2 TRP B 35 -4.811 2.108 -2.843 1.00 0.00 C ATOM 637 CE3 TRP B 35 -4.875 2.238 -5.248 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -4.936 3.480 -2.717 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -5.000 3.609 -5.124 1.00 0.00 C ATOM 640 CH2 TRP B 35 -5.030 4.219 -3.864 1.00 0.00 C ATOM 0 H TRP B 35 -6.889 -0.226 -4.551 1.00 0.00 H new ATOM 0 HA TRP B 35 -5.037 -0.285 -6.774 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -4.829 -1.993 -4.310 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -3.566 -1.150 -5.185 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -4.505 -1.009 -1.943 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -4.702 1.323 -0.871 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -4.852 1.774 -6.223 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -4.959 3.952 -1.746 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -5.076 4.219 -6.012 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -5.129 5.292 -3.797 1.00 0.00 H new ATOM 651 N ASP B 36 -6.986 -2.793 -6.009 1.00 0.00 N ATOM 652 CA ASP B 36 -7.493 -4.095 -6.433 1.00 0.00 C ATOM 653 C ASP B 36 -7.614 -4.175 -7.952 1.00 0.00 C ATOM 654 O ASP B 36 -6.939 -5.035 -8.554 1.00 0.00 O ATOM 655 CB ASP B 36 -8.852 -4.356 -5.786 1.00 0.00 C ATOM 656 CG ASP B 36 -8.931 -5.722 -5.131 1.00 0.00 C ATOM 657 OD1 ASP B 36 -8.146 -6.614 -5.517 1.00 0.00 O ATOM 658 OD2 ASP B 36 -9.779 -5.900 -4.231 1.00 0.00 O ATOM 659 OXT ASP B 36 -8.384 -3.377 -8.526 1.00 0.00 O ATOM 0 H ASP B 36 -7.519 -2.367 -5.251 1.00 0.00 H new ATOM 0 HA ASP B 36 -6.784 -4.858 -6.112 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -9.049 -3.587 -5.039 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -9.633 -4.274 -6.542 1.00 0.00 H new TER 664 ASP B 36