USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 486 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 53 GLN : amide:sc= -0.0133 X(o=-0.42,f=-0.097) USER MOD Set 1.2: A 55 ASN : amide:sc= -0.406 X(o=-0.42,f=-0.097) USER MOD Set 2.1: A 13 GLN : amide:sc= -1.35 K(o=-1.1,f=-6.1!) USER MOD Set 2.2: A 28 SER OG : rot 37:sc= 0.281 USER MOD Set 3.1: A 1 MET N :NH3+ 168:sc= -1.66 (180deg=-0.869) USER MOD Set 3.2: A 57 TYR OH : rot 38:sc= -2.92 USER MOD Single : A 1 MET CE :methyl 136:sc= -0.444 (180deg=-2.17!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -137:sc= -1.06 (180deg=-3.44!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -2.84 K(o=-2.8,f=-3.7!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0224 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.145 USER MOD Single : A 29 GLN : amide:sc= -0.188 X(o=-0.19,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -86:sc= 1.2 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 62:sc=-0.000735 USER MOD Single : A 59 GLN : amide:sc= -0.379 K(o=-0.38,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.611 6.813 1.541 1.00 0.00 N ATOM 2 CA MET A 1 -4.402 7.355 0.172 1.00 0.00 C ATOM 3 C MET A 1 -5.162 6.536 -0.868 1.00 0.00 C ATOM 4 O MET A 1 -5.985 5.687 -0.525 1.00 0.00 O ATOM 5 CB MET A 1 -2.903 7.343 -0.133 1.00 0.00 C ATOM 6 CG MET A 1 -2.316 5.945 -0.264 1.00 0.00 C ATOM 7 SD MET A 1 -0.668 5.813 0.458 1.00 0.00 S ATOM 8 CE MET A 1 -0.996 6.313 2.145 1.00 0.00 C ATOM 0 H1 MET A 1 -3.933 7.253 2.196 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.580 7.023 1.853 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.466 5.783 1.533 1.00 0.00 H new ATOM 0 HA MET A 1 -4.785 8.375 0.127 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.725 7.890 -1.059 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.376 7.876 0.658 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.980 5.230 0.222 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.270 5.672 -1.318 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.480 5.641 2.831 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.639 7.331 2.299 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.069 6.272 2.335 1.00 0.00 H new ATOM 20 N TYR A 2 -4.877 6.798 -2.140 1.00 0.00 N ATOM 21 CA TYR A 2 -5.532 6.085 -3.230 1.00 0.00 C ATOM 22 C TYR A 2 -4.838 4.755 -3.506 1.00 0.00 C ATOM 23 O TYR A 2 -3.610 4.679 -3.539 1.00 0.00 O ATOM 24 CB TYR A 2 -5.539 6.943 -4.497 1.00 0.00 C ATOM 25 CG TYR A 2 -6.436 8.159 -4.401 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.698 8.070 -3.830 1.00 0.00 C ATOM 27 CD2 TYR A 2 -6.018 9.393 -4.883 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.520 9.178 -3.741 1.00 0.00 C ATOM 29 CE2 TYR A 2 -6.835 10.505 -4.798 1.00 0.00 C ATOM 30 CZ TYR A 2 -8.083 10.393 -4.226 1.00 0.00 C ATOM 31 OH TYR A 2 -8.899 11.497 -4.140 1.00 0.00 O ATOM 0 H TYR A 2 -4.198 7.498 -2.440 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.560 5.882 -2.931 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.521 7.269 -4.711 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.861 6.330 -5.339 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -8.043 7.120 -3.449 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -5.040 9.485 -5.331 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.499 9.093 -3.294 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.496 11.457 -5.178 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.441 12.273 -4.526 1.00 0.00 H new ATOM 41 N LYS A 3 -5.635 3.710 -3.707 1.00 0.00 N ATOM 42 CA LYS A 3 -5.100 2.381 -3.981 1.00 0.00 C ATOM 43 C LYS A 3 -4.204 2.393 -5.216 1.00 0.00 C ATOM 44 O LYS A 3 -3.282 1.587 -5.334 1.00 0.00 O ATOM 45 CB LYS A 3 -6.242 1.383 -4.178 1.00 0.00 C ATOM 46 CG LYS A 3 -5.776 -0.056 -4.328 1.00 0.00 C ATOM 47 CD LYS A 3 -6.629 -0.819 -5.330 1.00 0.00 C ATOM 48 CE LYS A 3 -6.567 -2.320 -5.090 1.00 0.00 C ATOM 49 NZ LYS A 3 -7.895 -2.877 -4.708 1.00 0.00 N ATOM 0 H LYS A 3 -6.654 3.758 -3.685 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.499 2.077 -3.124 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.921 1.449 -3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.811 1.666 -5.064 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.735 -0.070 -4.650 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.817 -0.555 -3.360 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.663 -0.481 -5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.289 -0.597 -6.342 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.211 -2.817 -5.992 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.844 -2.532 -4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.776 -3.553 -3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.522 -2.104 -4.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.315 -3.364 -5.525 1.00 0.00 H new ATOM 63 N LYS A 4 -4.481 3.314 -6.134 1.00 0.00 N ATOM 64 CA LYS A 4 -3.701 3.432 -7.360 1.00 0.00 C ATOM 65 C LYS A 4 -2.238 3.737 -7.052 1.00 0.00 C ATOM 66 O LYS A 4 -1.335 3.080 -7.568 1.00 0.00 O ATOM 67 CB LYS A 4 -4.283 4.525 -8.258 1.00 0.00 C ATOM 68 CG LYS A 4 -3.662 4.568 -9.644 1.00 0.00 C ATOM 69 CD LYS A 4 -4.201 3.459 -10.535 1.00 0.00 C ATOM 70 CE LYS A 4 -4.669 3.999 -11.878 1.00 0.00 C ATOM 71 NZ LYS A 4 -6.033 4.588 -11.796 1.00 0.00 N ATOM 0 H LYS A 4 -5.241 3.990 -6.051 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.751 2.477 -7.882 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.358 4.370 -8.355 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.143 5.493 -7.776 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.864 5.535 -10.104 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.579 4.475 -9.561 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.426 2.709 -10.694 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.030 2.959 -10.034 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.968 4.756 -12.229 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.665 3.195 -12.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.314 4.944 -12.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.708 3.860 -11.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.032 5.372 -11.113 1.00 0.00 H new ATOM 85 N ASP A 5 -2.012 4.741 -6.208 1.00 0.00 N ATOM 86 CA ASP A 5 -0.659 5.135 -5.834 1.00 0.00 C ATOM 87 C ASP A 5 0.091 3.972 -5.189 1.00 0.00 C ATOM 88 O ASP A 5 1.236 3.689 -5.537 1.00 0.00 O ATOM 89 CB ASP A 5 -0.698 6.328 -4.877 1.00 0.00 C ATOM 90 CG ASP A 5 0.303 7.402 -5.250 1.00 0.00 C ATOM 91 OD1 ASP A 5 0.369 7.764 -6.444 1.00 0.00 O ATOM 92 OD2 ASP A 5 1.022 7.883 -4.349 1.00 0.00 O ATOM 0 H ASP A 5 -2.749 5.295 -5.771 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.129 5.424 -6.742 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.701 6.755 -4.874 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.496 5.983 -3.863 1.00 0.00 H new ATOM 97 N VAL A 6 -0.565 3.301 -4.246 1.00 0.00 N ATOM 98 CA VAL A 6 0.029 2.174 -3.553 1.00 0.00 C ATOM 99 C VAL A 6 0.501 1.106 -4.535 1.00 0.00 C ATOM 100 O VAL A 6 1.666 0.709 -4.526 1.00 0.00 O ATOM 101 CB VAL A 6 -0.970 1.544 -2.566 1.00 0.00 C ATOM 102 CG1 VAL A 6 -0.234 0.691 -1.559 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.791 2.613 -1.857 1.00 0.00 C ATOM 0 H VAL A 6 -1.514 3.524 -3.947 1.00 0.00 H new ATOM 0 HA VAL A 6 0.889 2.555 -3.002 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.657 0.914 -3.131 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.949 0.249 -0.865 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.305 -0.102 -2.078 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.474 1.309 -1.007 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.488 2.138 -1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.125 3.275 -1.303 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.348 3.192 -2.594 1.00 0.00 H new ATOM 113 N ILE A 7 -0.414 0.648 -5.383 1.00 0.00 N ATOM 114 CA ILE A 7 -0.095 -0.372 -6.376 1.00 0.00 C ATOM 115 C ILE A 7 1.018 0.099 -7.308 1.00 0.00 C ATOM 116 O ILE A 7 1.817 -0.702 -7.791 1.00 0.00 O ATOM 117 CB ILE A 7 -1.340 -0.745 -7.210 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.409 -1.374 -6.315 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.964 -1.693 -8.341 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.664 -1.774 -7.059 1.00 0.00 C ATOM 0 H ILE A 7 -1.383 0.967 -5.403 1.00 0.00 H new ATOM 0 HA ILE A 7 0.246 -1.255 -5.835 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.747 0.166 -7.650 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.990 -2.254 -5.827 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.673 -0.668 -5.528 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.855 -1.944 -8.917 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.235 -1.211 -8.992 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.533 -2.603 -7.925 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.377 -2.213 -6.361 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.107 -0.894 -7.525 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.414 -2.504 -7.828 1.00 0.00 H new ATOM 132 N ASP A 8 1.063 1.402 -7.554 1.00 0.00 N ATOM 133 CA ASP A 8 2.079 1.982 -8.425 1.00 0.00 C ATOM 134 C ASP A 8 3.414 2.078 -7.697 1.00 0.00 C ATOM 135 O ASP A 8 4.474 2.100 -8.322 1.00 0.00 O ATOM 136 CB ASP A 8 1.638 3.367 -8.905 1.00 0.00 C ATOM 137 CG ASP A 8 1.331 3.393 -10.389 1.00 0.00 C ATOM 138 OD1 ASP A 8 2.275 3.235 -11.192 1.00 0.00 O ATOM 139 OD2 ASP A 8 0.149 3.573 -10.748 1.00 0.00 O ATOM 0 H ASP A 8 0.407 2.078 -7.163 1.00 0.00 H new ATOM 0 HA ASP A 8 2.203 1.333 -9.292 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.754 3.677 -8.348 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.423 4.091 -8.686 1.00 0.00 H new ATOM 144 N HIS A 9 3.355 2.132 -6.370 1.00 0.00 N ATOM 145 CA HIS A 9 4.558 2.221 -5.558 1.00 0.00 C ATOM 146 C HIS A 9 5.143 0.834 -5.312 1.00 0.00 C ATOM 147 O HIS A 9 6.356 0.672 -5.193 1.00 0.00 O ATOM 148 CB HIS A 9 4.249 2.909 -4.224 1.00 0.00 C ATOM 149 CG HIS A 9 5.407 2.940 -3.276 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.220 4.042 -3.116 1.00 0.00 N ATOM 151 CD2 HIS A 9 5.886 1.995 -2.433 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.150 3.773 -2.216 1.00 0.00 C ATOM 153 NE2 HIS A 9 6.969 2.539 -1.785 1.00 0.00 N ATOM 0 H HIS A 9 2.486 2.116 -5.837 1.00 0.00 H new ATOM 0 HA HIS A 9 5.294 2.816 -6.098 1.00 0.00 H new ATOM 0 HB2 HIS A 9 3.925 3.931 -4.420 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.414 2.396 -3.746 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.491 0.999 -2.295 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.926 4.449 -1.889 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.540 2.066 -1.085 1.00 0.00 H new ATOM 162 N PHE A 10 4.266 -0.161 -5.236 1.00 0.00 N ATOM 163 CA PHE A 10 4.686 -1.538 -5.002 1.00 0.00 C ATOM 164 C PHE A 10 4.894 -2.278 -6.319 1.00 0.00 C ATOM 165 O PHE A 10 5.788 -3.117 -6.436 1.00 0.00 O ATOM 166 CB PHE A 10 3.644 -2.263 -4.154 1.00 0.00 C ATOM 167 CG PHE A 10 3.780 -1.982 -2.688 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.638 -2.734 -1.907 1.00 0.00 C ATOM 169 CD2 PHE A 10 3.057 -0.963 -2.095 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.771 -2.477 -0.555 1.00 0.00 C ATOM 171 CE2 PHE A 10 3.184 -0.698 -0.745 1.00 0.00 C ATOM 172 CZ PHE A 10 4.043 -1.458 0.027 1.00 0.00 C ATOM 0 H PHE A 10 3.258 -0.039 -5.333 1.00 0.00 H new ATOM 0 HA PHE A 10 5.636 -1.520 -4.468 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.648 -1.969 -4.483 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.731 -3.337 -4.322 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.211 -3.531 -2.358 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.385 -0.367 -2.695 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.443 -3.072 0.045 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.614 0.101 -0.294 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.144 -1.255 1.083 1.00 0.00 H new ATOM 182 N GLY A 11 4.061 -1.968 -7.305 1.00 0.00 N ATOM 183 CA GLY A 11 4.169 -2.616 -8.599 1.00 0.00 C ATOM 184 C GLY A 11 3.282 -3.841 -8.702 1.00 0.00 C ATOM 185 O GLY A 11 2.576 -4.023 -9.695 1.00 0.00 O ATOM 0 H GLY A 11 3.312 -1.279 -7.232 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.899 -1.907 -9.382 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.206 -2.904 -8.774 1.00 0.00 H new ATOM 189 N THR A 12 3.318 -4.681 -7.673 1.00 0.00 N ATOM 190 CA THR A 12 2.510 -5.894 -7.647 1.00 0.00 C ATOM 191 C THR A 12 1.741 -6.002 -6.335 1.00 0.00 C ATOM 192 O THR A 12 2.215 -5.558 -5.288 1.00 0.00 O ATOM 193 CB THR A 12 3.396 -7.126 -7.836 1.00 0.00 C ATOM 194 OG1 THR A 12 4.413 -7.169 -6.852 1.00 0.00 O ATOM 195 CG2 THR A 12 4.066 -7.179 -9.191 1.00 0.00 C ATOM 0 H THR A 12 3.899 -4.544 -6.846 1.00 0.00 H new ATOM 0 HA THR A 12 1.793 -5.843 -8.466 1.00 0.00 H new ATOM 0 HB THR A 12 2.725 -7.980 -7.747 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.968 -7.965 -6.989 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.679 -8.078 -9.259 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.306 -7.199 -9.972 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.696 -6.299 -9.320 1.00 0.00 H new ATOM 203 N GLN A 13 0.553 -6.592 -6.397 1.00 0.00 N ATOM 204 CA GLN A 13 -0.283 -6.756 -5.212 1.00 0.00 C ATOM 205 C GLN A 13 0.449 -7.549 -4.133 1.00 0.00 C ATOM 206 O GLN A 13 0.592 -7.089 -3.001 1.00 0.00 O ATOM 207 CB GLN A 13 -1.592 -7.457 -5.578 1.00 0.00 C ATOM 208 CG GLN A 13 -2.595 -6.548 -6.270 1.00 0.00 C ATOM 209 CD GLN A 13 -4.031 -6.939 -5.982 1.00 0.00 C ATOM 210 OE1 GLN A 13 -4.885 -6.083 -5.752 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.304 -8.238 -5.993 1.00 0.00 N ATOM 0 H GLN A 13 0.146 -6.965 -7.255 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.508 -5.765 -4.818 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.372 -8.303 -6.229 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.044 -7.860 -4.672 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.431 -5.520 -5.948 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.423 -6.576 -7.346 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.565 -8.913 -6.189 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.253 -8.561 -5.806 1.00 0.00 H new ATOM 220 N ARG A 14 0.910 -8.744 -4.497 1.00 0.00 N ATOM 221 CA ARG A 14 1.628 -9.612 -3.565 1.00 0.00 C ATOM 222 C ARG A 14 2.677 -8.831 -2.776 1.00 0.00 C ATOM 223 O ARG A 14 2.953 -9.142 -1.616 1.00 0.00 O ATOM 224 CB ARG A 14 2.299 -10.759 -4.323 1.00 0.00 C ATOM 225 CG ARG A 14 2.513 -12.004 -3.476 1.00 0.00 C ATOM 226 CD ARG A 14 1.303 -12.921 -3.519 1.00 0.00 C ATOM 227 NE ARG A 14 1.530 -14.162 -2.781 1.00 0.00 N ATOM 228 CZ ARG A 14 0.799 -15.263 -2.939 1.00 0.00 C ATOM 229 NH1 ARG A 14 -0.204 -15.283 -3.808 1.00 0.00 N ATOM 230 NH2 ARG A 14 1.074 -16.347 -2.227 1.00 0.00 N ATOM 0 H ARG A 14 0.799 -9.134 -5.433 1.00 0.00 H new ATOM 0 HA ARG A 14 0.903 -10.018 -2.860 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.688 -11.018 -5.188 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.262 -10.418 -4.703 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.391 -12.542 -3.833 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.714 -11.714 -2.445 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.440 -12.403 -3.100 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.062 -13.155 -4.556 1.00 0.00 H new ATOM 0 HE ARG A 14 2.294 -14.186 -2.105 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.418 -14.452 -4.359 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.761 -16.130 -3.925 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.845 -16.337 -1.559 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.515 -17.191 -2.347 1.00 0.00 H new ATOM 244 N ALA A 15 3.254 -7.815 -3.409 1.00 0.00 N ATOM 245 CA ALA A 15 4.267 -6.991 -2.762 1.00 0.00 C ATOM 246 C ALA A 15 3.688 -6.274 -1.547 1.00 0.00 C ATOM 247 O ALA A 15 4.214 -6.382 -0.439 1.00 0.00 O ATOM 248 CB ALA A 15 4.840 -5.986 -3.749 1.00 0.00 C ATOM 0 H ALA A 15 3.037 -7.543 -4.368 1.00 0.00 H new ATOM 0 HA ALA A 15 5.071 -7.643 -2.421 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.595 -5.378 -3.252 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.295 -6.516 -4.586 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.041 -5.343 -4.118 1.00 0.00 H new ATOM 254 N VAL A 16 2.600 -5.541 -1.765 1.00 0.00 N ATOM 255 CA VAL A 16 1.944 -4.806 -0.694 1.00 0.00 C ATOM 256 C VAL A 16 1.530 -5.739 0.439 1.00 0.00 C ATOM 257 O VAL A 16 1.652 -5.398 1.615 1.00 0.00 O ATOM 258 CB VAL A 16 0.695 -4.050 -1.197 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.483 -2.799 -0.371 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.813 -3.693 -2.674 1.00 0.00 C ATOM 0 H VAL A 16 2.155 -5.442 -2.677 1.00 0.00 H new ATOM 0 HA VAL A 16 2.671 -4.082 -0.326 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.166 -4.709 -1.084 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.400 -2.270 -0.731 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.341 -3.073 0.674 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.355 -2.152 -0.461 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.084 -3.162 -2.993 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.685 -3.057 -2.826 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.923 -4.605 -3.261 1.00 0.00 H new ATOM 270 N ALA A 17 1.039 -6.920 0.075 1.00 0.00 N ATOM 271 CA ALA A 17 0.604 -7.903 1.060 1.00 0.00 C ATOM 272 C ALA A 17 1.788 -8.460 1.842 1.00 0.00 C ATOM 273 O ALA A 17 1.657 -8.825 3.011 1.00 0.00 O ATOM 274 CB ALA A 17 -0.157 -9.031 0.377 1.00 0.00 C ATOM 0 H ALA A 17 0.933 -7.219 -0.894 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.060 -7.404 1.766 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.476 -9.758 1.123 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.031 -8.624 -0.131 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.491 -9.519 -0.351 1.00 0.00 H new ATOM 280 N LYS A 18 2.945 -8.525 1.191 1.00 0.00 N ATOM 281 CA LYS A 18 4.152 -9.040 1.826 1.00 0.00 C ATOM 282 C LYS A 18 4.791 -7.984 2.722 1.00 0.00 C ATOM 283 O LYS A 18 5.320 -8.298 3.789 1.00 0.00 O ATOM 284 CB LYS A 18 5.154 -9.499 0.767 1.00 0.00 C ATOM 285 CG LYS A 18 5.990 -10.694 1.196 1.00 0.00 C ATOM 286 CD LYS A 18 6.272 -11.626 0.029 1.00 0.00 C ATOM 287 CE LYS A 18 7.450 -12.543 0.318 1.00 0.00 C ATOM 288 NZ LYS A 18 7.009 -13.880 0.800 1.00 0.00 N ATOM 0 H LYS A 18 3.072 -8.227 0.224 1.00 0.00 H new ATOM 0 HA LYS A 18 3.870 -9.892 2.444 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.615 -9.753 -0.146 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.819 -8.670 0.524 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.932 -10.346 1.621 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.468 -11.241 1.982 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.386 -12.226 -0.181 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.478 -11.038 -0.865 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.047 -12.662 -0.586 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.094 -12.082 1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.842 -14.474 0.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.461 -13.769 1.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.416 -14.332 0.075 1.00 0.00 H new ATOM 302 N ALA A 19 4.739 -6.730 2.282 1.00 0.00 N ATOM 303 CA ALA A 19 5.314 -5.630 3.043 1.00 0.00 C ATOM 304 C ALA A 19 4.446 -5.280 4.248 1.00 0.00 C ATOM 305 O ALA A 19 4.954 -5.029 5.340 1.00 0.00 O ATOM 306 CB ALA A 19 5.495 -4.411 2.152 1.00 0.00 C ATOM 0 H ALA A 19 4.304 -6.452 1.402 1.00 0.00 H new ATOM 0 HA ALA A 19 6.289 -5.948 3.411 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.926 -3.596 2.734 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.162 -4.660 1.326 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.527 -4.103 1.756 1.00 0.00 H new ATOM 312 N LEU A 20 3.134 -5.268 4.040 1.00 0.00 N ATOM 313 CA LEU A 20 2.194 -4.950 5.110 1.00 0.00 C ATOM 314 C LEU A 20 1.963 -6.158 6.011 1.00 0.00 C ATOM 315 O LEU A 20 1.760 -6.015 7.216 1.00 0.00 O ATOM 316 CB LEU A 20 0.863 -4.474 4.523 1.00 0.00 C ATOM 317 CG LEU A 20 0.881 -3.061 3.940 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.469 -2.718 3.331 1.00 0.00 C ATOM 319 CD2 LEU A 20 1.257 -2.048 5.013 1.00 0.00 C ATOM 0 H LEU A 20 2.697 -5.474 3.142 1.00 0.00 H new ATOM 0 HA LEU A 20 2.625 -4.150 5.712 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.559 -5.169 3.741 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.103 -4.519 5.303 1.00 0.00 H new ATOM 0 HG LEU A 20 1.632 -3.022 3.151 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.437 -1.709 2.921 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.699 -3.426 2.535 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.240 -2.773 4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.265 -1.047 4.582 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.528 -2.088 5.823 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.247 -2.283 5.404 1.00 0.00 H new ATOM 331 N GLY A 21 1.996 -7.346 5.417 1.00 0.00 N ATOM 332 CA GLY A 21 1.788 -8.563 6.181 1.00 0.00 C ATOM 333 C GLY A 21 0.382 -9.108 6.032 1.00 0.00 C ATOM 334 O GLY A 21 -0.126 -9.787 6.925 1.00 0.00 O ATOM 0 H GLY A 21 2.163 -7.488 4.421 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.503 -9.319 5.857 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.988 -8.366 7.234 1.00 0.00 H new ATOM 338 N ILE A 22 -0.248 -8.814 4.900 1.00 0.00 N ATOM 339 CA ILE A 22 -1.605 -9.281 4.635 1.00 0.00 C ATOM 340 C ILE A 22 -1.638 -10.214 3.430 1.00 0.00 C ATOM 341 O ILE A 22 -0.606 -10.497 2.823 1.00 0.00 O ATOM 342 CB ILE A 22 -2.567 -8.103 4.386 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.075 -7.254 3.212 1.00 0.00 C ATOM 344 CG2 ILE A 22 -2.700 -7.253 5.640 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.012 -6.122 2.850 1.00 0.00 C ATOM 0 H ILE A 22 0.159 -8.254 4.151 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.932 -9.824 5.522 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.550 -8.503 4.135 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.097 -6.841 3.458 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.940 -7.896 2.341 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.383 -6.425 5.448 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.090 -7.864 6.454 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.722 -6.860 5.918 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.600 -5.563 2.010 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.984 -6.529 2.573 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.128 -5.458 3.706 1.00 0.00 H new ATOM 357 N SER A 23 -2.832 -10.688 3.089 1.00 0.00 N ATOM 358 CA SER A 23 -3.000 -11.589 1.954 1.00 0.00 C ATOM 359 C SER A 23 -3.251 -10.806 0.670 1.00 0.00 C ATOM 360 O SER A 23 -3.639 -9.638 0.710 1.00 0.00 O ATOM 361 CB SER A 23 -4.158 -12.556 2.210 1.00 0.00 C ATOM 362 OG SER A 23 -4.421 -13.351 1.067 1.00 0.00 O ATOM 0 H SER A 23 -3.697 -10.464 3.582 1.00 0.00 H new ATOM 0 HA SER A 23 -2.079 -12.159 1.836 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.918 -13.199 3.057 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.052 -11.994 2.480 1.00 0.00 H new ATOM 0 HG SER A 23 -5.164 -13.961 1.257 1.00 0.00 H new ATOM 368 N ASP A 24 -3.027 -11.456 -0.467 1.00 0.00 N ATOM 369 CA ASP A 24 -3.230 -10.820 -1.764 1.00 0.00 C ATOM 370 C ASP A 24 -4.680 -10.381 -1.932 1.00 0.00 C ATOM 371 O ASP A 24 -4.966 -9.386 -2.597 1.00 0.00 O ATOM 372 CB ASP A 24 -2.841 -11.778 -2.891 1.00 0.00 C ATOM 373 CG ASP A 24 -2.522 -11.051 -4.182 1.00 0.00 C ATOM 374 OD1 ASP A 24 -1.849 -10.001 -4.122 1.00 0.00 O ATOM 375 OD2 ASP A 24 -2.947 -11.531 -5.254 1.00 0.00 O ATOM 0 H ASP A 24 -2.705 -12.423 -0.517 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.594 -9.936 -1.812 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.975 -12.364 -2.583 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.656 -12.481 -3.065 1.00 0.00 H new ATOM 380 N ALA A 25 -5.595 -11.131 -1.325 1.00 0.00 N ATOM 381 CA ALA A 25 -7.017 -10.820 -1.407 1.00 0.00 C ATOM 382 C ALA A 25 -7.332 -9.501 -0.709 1.00 0.00 C ATOM 383 O ALA A 25 -8.100 -8.685 -1.219 1.00 0.00 O ATOM 384 CB ALA A 25 -7.840 -11.947 -0.802 1.00 0.00 C ATOM 0 H ALA A 25 -5.376 -11.959 -0.771 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.280 -10.717 -2.460 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.900 -11.701 -0.870 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.646 -12.871 -1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.565 -12.077 0.245 1.00 0.00 H new ATOM 390 N ALA A 26 -6.734 -9.298 0.461 1.00 0.00 N ATOM 391 CA ALA A 26 -6.950 -8.077 1.228 1.00 0.00 C ATOM 392 C ALA A 26 -6.535 -6.847 0.429 1.00 0.00 C ATOM 393 O ALA A 26 -7.107 -5.768 0.589 1.00 0.00 O ATOM 394 CB ALA A 26 -6.186 -8.138 2.541 1.00 0.00 C ATOM 0 H ALA A 26 -6.096 -9.963 0.898 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.015 -7.995 1.443 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.356 -7.220 3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.533 -8.991 3.124 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.121 -8.247 2.337 1.00 0.00 H new ATOM 400 N VAL A 27 -5.538 -7.016 -0.432 1.00 0.00 N ATOM 401 CA VAL A 27 -5.046 -5.921 -1.258 1.00 0.00 C ATOM 402 C VAL A 27 -6.004 -5.625 -2.407 1.00 0.00 C ATOM 403 O VAL A 27 -6.340 -4.470 -2.666 1.00 0.00 O ATOM 404 CB VAL A 27 -3.651 -6.234 -1.833 1.00 0.00 C ATOM 405 CG1 VAL A 27 -3.106 -5.039 -2.603 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.694 -6.641 -0.723 1.00 0.00 C ATOM 0 H VAL A 27 -5.054 -7.902 -0.576 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.976 -5.045 -0.613 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.746 -7.070 -2.526 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.120 -5.281 -3.001 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.780 -4.798 -3.425 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.027 -4.181 -1.935 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.714 -6.858 -1.149 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.605 -5.827 -0.003 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.076 -7.530 -0.221 1.00 0.00 H new ATOM 416 N SER A 28 -6.440 -6.676 -3.093 1.00 0.00 N ATOM 417 CA SER A 28 -7.358 -6.528 -4.215 1.00 0.00 C ATOM 418 C SER A 28 -8.721 -6.029 -3.743 1.00 0.00 C ATOM 419 O SER A 28 -9.365 -5.222 -4.413 1.00 0.00 O ATOM 420 CB SER A 28 -7.515 -7.860 -4.951 1.00 0.00 C ATOM 421 OG SER A 28 -7.318 -7.699 -6.346 1.00 0.00 O ATOM 0 H SER A 28 -6.172 -7.639 -2.891 1.00 0.00 H new ATOM 0 HA SER A 28 -6.940 -5.790 -4.899 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.798 -8.582 -4.560 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.509 -8.266 -4.766 1.00 0.00 H new ATOM 0 HG SER A 28 -6.606 -7.044 -6.502 1.00 0.00 H new ATOM 427 N GLN A 29 -9.154 -6.515 -2.584 1.00 0.00 N ATOM 428 CA GLN A 29 -10.440 -6.120 -2.020 1.00 0.00 C ATOM 429 C GLN A 29 -10.490 -4.616 -1.766 1.00 0.00 C ATOM 430 O GLN A 29 -11.570 -4.038 -1.644 1.00 0.00 O ATOM 431 CB GLN A 29 -10.690 -6.877 -0.715 1.00 0.00 C ATOM 432 CG GLN A 29 -11.440 -8.189 -0.909 1.00 0.00 C ATOM 433 CD GLN A 29 -11.530 -8.998 0.369 1.00 0.00 C ATOM 434 OE1 GLN A 29 -12.120 -8.553 1.355 1.00 0.00 O ATOM 435 NE2 GLN A 29 -10.960 -10.194 0.359 1.00 0.00 N ATOM 0 H GLN A 29 -8.633 -7.183 -2.017 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.219 -6.370 -2.740 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.734 -7.082 -0.234 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.258 -6.240 -0.037 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.445 -7.979 -1.274 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.939 -8.780 -1.676 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.481 -10.524 -0.479 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.000 -10.785 1.189 1.00 0.00 H new ATOM 444 N TRP A 30 -9.326 -3.984 -1.682 1.00 0.00 N ATOM 445 CA TRP A 30 -9.246 -2.547 -1.437 1.00 0.00 C ATOM 446 C TRP A 30 -10.090 -1.766 -2.435 1.00 0.00 C ATOM 447 O TRP A 30 -10.400 -2.257 -3.521 1.00 0.00 O ATOM 448 CB TRP A 30 -7.793 -2.076 -1.516 1.00 0.00 C ATOM 449 CG TRP A 30 -6.962 -2.492 -0.339 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.406 -3.053 0.824 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.540 -2.375 -0.210 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.349 -3.294 1.667 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.192 -2.886 1.054 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.527 -1.889 -1.042 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.875 -2.924 1.505 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.221 -1.927 -0.593 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.905 -2.441 0.670 1.00 0.00 C ATOM 0 H TRP A 30 -8.421 -4.444 -1.780 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.636 -2.360 -0.436 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.341 -2.470 -2.426 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.776 -0.989 -1.596 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.439 -3.275 1.048 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.414 -3.709 2.597 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.761 -1.491 -2.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.628 -3.320 2.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.431 -1.554 -1.227 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.874 -2.457 0.992 1.00 0.00 H new ATOM 468 N LYS A 31 -10.470 -0.548 -2.058 1.00 0.00 N ATOM 469 CA LYS A 31 -11.280 0.307 -2.913 1.00 0.00 C ATOM 470 C LYS A 31 -10.540 1.602 -3.243 1.00 0.00 C ATOM 471 O LYS A 31 -9.325 1.689 -3.070 1.00 0.00 O ATOM 472 CB LYS A 31 -12.620 0.616 -2.234 1.00 0.00 C ATOM 473 CG LYS A 31 -12.490 1.505 -1.007 1.00 0.00 C ATOM 474 CD LYS A 31 -13.490 1.117 0.069 1.00 0.00 C ATOM 475 CE LYS A 31 -13.640 2.210 1.114 1.00 0.00 C ATOM 476 NZ LYS A 31 -15.040 2.340 1.591 1.00 0.00 N ATOM 0 H LYS A 31 -10.227 -0.131 -1.159 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.472 -0.222 -3.846 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -13.280 1.099 -2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -13.096 -0.321 -1.945 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.478 1.432 -0.609 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -12.646 2.546 -1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -14.458 0.916 -0.389 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -13.167 0.194 0.551 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -12.988 1.993 1.960 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -13.311 3.160 0.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -15.096 3.097 2.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -15.660 2.572 0.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -15.347 1.442 2.016 1.00 0.00 H new ATOM 490 N GLU A 32 -11.270 2.605 -3.716 1.00 0.00 N ATOM 491 CA GLU A 32 -10.680 3.894 -4.068 1.00 0.00 C ATOM 492 C GLU A 32 -9.740 4.387 -2.973 1.00 0.00 C ATOM 493 O GLU A 32 -8.700 4.981 -3.258 1.00 0.00 O ATOM 494 CB GLU A 32 -11.780 4.932 -4.318 1.00 0.00 C ATOM 495 CG GLU A 32 -11.640 5.653 -5.648 1.00 0.00 C ATOM 496 CD GLU A 32 -12.910 6.378 -6.052 1.00 0.00 C ATOM 497 OE1 GLU A 32 -13.210 7.427 -5.445 1.00 0.00 O ATOM 498 OE2 GLU A 32 -13.600 5.898 -6.974 1.00 0.00 O ATOM 0 H GLU A 32 -12.277 2.551 -3.866 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.100 3.759 -4.981 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.751 4.437 -4.282 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.766 5.666 -3.512 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.821 6.369 -5.585 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.375 4.933 -6.422 1.00 0.00 H new ATOM 505 N VAL A 33 -10.100 4.130 -1.721 1.00 0.00 N ATOM 506 CA VAL A 33 -9.292 4.543 -0.586 1.00 0.00 C ATOM 507 C VAL A 33 -8.915 3.346 0.278 1.00 0.00 C ATOM 508 O VAL A 33 -9.781 2.677 0.842 1.00 0.00 O ATOM 509 CB VAL A 33 -10.020 5.583 0.286 1.00 0.00 C ATOM 510 CG1 VAL A 33 -9.094 6.124 1.362 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.570 6.711 -0.574 1.00 0.00 C ATOM 0 H VAL A 33 -10.954 3.633 -1.468 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.389 4.999 -0.993 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.859 5.091 0.779 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.628 6.857 1.967 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.757 5.305 1.998 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.231 6.599 0.895 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -11.081 7.436 0.060 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.750 7.202 -1.098 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.274 6.305 -1.300 1.00 0.00 H new ATOM 521 N ILE A 34 -7.617 3.077 0.375 1.00 0.00 N ATOM 522 CA ILE A 34 -7.124 1.955 1.168 1.00 0.00 C ATOM 523 C ILE A 34 -7.621 2.034 2.610 1.00 0.00 C ATOM 524 O ILE A 34 -8.009 3.101 3.086 1.00 0.00 O ATOM 525 CB ILE A 34 -5.583 1.896 1.173 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.991 3.291 1.376 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.073 1.284 -0.124 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.508 3.279 1.673 1.00 0.00 C ATOM 0 H ILE A 34 -6.887 3.620 -0.086 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.513 1.050 0.701 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.265 1.266 2.003 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.170 3.887 0.481 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.514 3.783 2.196 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.984 1.249 -0.106 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.467 0.273 -0.229 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.403 1.891 -0.967 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.155 4.302 1.806 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.324 2.711 2.585 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.974 2.816 0.843 1.00 0.00 H new ATOM 540 N PRO A 35 -7.618 0.896 3.327 1.00 0.00 N ATOM 541 CA PRO A 35 -8.073 0.837 4.721 1.00 0.00 C ATOM 542 C PRO A 35 -7.376 1.867 5.604 1.00 0.00 C ATOM 543 O PRO A 35 -6.289 2.346 5.282 1.00 0.00 O ATOM 544 CB PRO A 35 -7.706 -0.583 5.159 1.00 0.00 C ATOM 545 CG PRO A 35 -7.663 -1.369 3.895 1.00 0.00 C ATOM 546 CD PRO A 35 -7.173 -0.422 2.836 1.00 0.00 C ATOM 0 HA PRO A 35 -9.136 1.061 4.811 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.744 -0.603 5.671 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.444 -0.987 5.852 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -6.996 -2.226 3.991 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -8.649 -1.759 3.644 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.089 -0.466 2.727 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.601 -0.653 1.860 1.00 0.00 H new ATOM 554 N GLU A 36 -8.015 2.205 6.719 1.00 0.00 N ATOM 555 CA GLU A 36 -7.471 3.183 7.654 1.00 0.00 C ATOM 556 C GLU A 36 -6.218 2.653 8.352 1.00 0.00 C ATOM 557 O GLU A 36 -5.315 3.420 8.687 1.00 0.00 O ATOM 558 CB GLU A 36 -8.527 3.551 8.698 1.00 0.00 C ATOM 559 CG GLU A 36 -8.548 5.029 9.049 1.00 0.00 C ATOM 560 CD GLU A 36 -9.505 5.344 10.183 1.00 0.00 C ATOM 561 OE1 GLU A 36 -10.550 4.672 10.279 1.00 0.00 O ATOM 562 OE2 GLU A 36 -9.206 6.263 10.974 1.00 0.00 O ATOM 0 H GLU A 36 -8.915 1.814 6.998 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.192 4.070 7.085 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.510 3.261 8.326 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.346 2.974 9.605 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.543 5.347 9.327 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.832 5.604 8.168 1.00 0.00 H new ATOM 569 N LYS A 37 -6.177 1.345 8.584 1.00 0.00 N ATOM 570 CA LYS A 37 -5.039 0.726 9.257 1.00 0.00 C ATOM 571 C LYS A 37 -3.967 0.285 8.266 1.00 0.00 C ATOM 572 O LYS A 37 -2.801 0.140 8.630 1.00 0.00 O ATOM 573 CB LYS A 37 -5.504 -0.472 10.088 1.00 0.00 C ATOM 574 CG LYS A 37 -6.144 -1.574 9.260 1.00 0.00 C ATOM 575 CD LYS A 37 -6.430 -2.808 10.103 1.00 0.00 C ATOM 576 CE LYS A 37 -6.960 -3.952 9.253 1.00 0.00 C ATOM 577 NZ LYS A 37 -8.019 -4.724 9.960 1.00 0.00 N ATOM 0 H LYS A 37 -6.916 0.694 8.317 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.599 1.476 9.914 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.650 -0.883 10.627 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.219 -0.129 10.836 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.072 -1.209 8.821 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.484 -1.841 8.434 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.518 -3.123 10.611 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.157 -2.561 10.877 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.361 -3.556 8.320 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.139 -4.619 8.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.354 -5.495 9.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.630 -5.124 10.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.814 -4.094 10.189 1.00 0.00 H new ATOM 591 N ASP A 38 -4.358 0.074 7.015 1.00 0.00 N ATOM 592 CA ASP A 38 -3.410 -0.349 5.992 1.00 0.00 C ATOM 593 C ASP A 38 -2.612 0.841 5.476 1.00 0.00 C ATOM 594 O ASP A 38 -1.405 0.743 5.253 1.00 0.00 O ATOM 595 CB ASP A 38 -4.141 -1.034 4.834 1.00 0.00 C ATOM 596 CG ASP A 38 -4.477 -2.482 5.135 1.00 0.00 C ATOM 597 OD1 ASP A 38 -4.230 -2.924 6.277 1.00 0.00 O ATOM 598 OD2 ASP A 38 -4.989 -3.173 4.230 1.00 0.00 O ATOM 0 H ASP A 38 -5.317 0.188 6.686 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.720 -1.063 6.442 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.059 -0.489 4.615 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.521 -0.987 3.939 1.00 0.00 H new ATOM 603 N ALA A 39 -3.292 1.968 5.296 1.00 0.00 N ATOM 604 CA ALA A 39 -2.644 3.180 4.815 1.00 0.00 C ATOM 605 C ALA A 39 -1.622 3.686 5.826 1.00 0.00 C ATOM 606 O ALA A 39 -0.643 4.336 5.460 1.00 0.00 O ATOM 607 CB ALA A 39 -3.680 4.254 4.526 1.00 0.00 C ATOM 0 H ALA A 39 -4.291 2.066 5.476 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.119 2.943 3.890 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.181 5.154 4.167 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.373 3.896 3.765 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.230 4.484 5.438 1.00 0.00 H new ATOM 613 N TYR A 40 -1.855 3.384 7.101 1.00 0.00 N ATOM 614 CA TYR A 40 -0.953 3.810 8.162 1.00 0.00 C ATOM 615 C TYR A 40 0.391 3.094 8.055 1.00 0.00 C ATOM 616 O TYR A 40 1.438 3.730 7.949 1.00 0.00 O ATOM 617 CB TYR A 40 -1.581 3.543 9.530 1.00 0.00 C ATOM 618 CG TYR A 40 -0.696 3.941 10.688 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.486 5.279 10.998 1.00 0.00 C ATOM 620 CD2 TYR A 40 -0.069 2.979 11.469 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.324 5.647 12.055 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.743 3.340 12.529 1.00 0.00 C ATOM 623 CZ TYR A 40 0.936 4.675 12.817 1.00 0.00 C ATOM 624 OH TYR A 40 1.744 5.038 13.870 1.00 0.00 O ATOM 0 H TYR A 40 -2.660 2.847 7.422 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.782 4.881 8.052 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.524 4.086 9.600 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.817 2.482 9.612 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.964 6.044 10.403 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.218 1.933 11.245 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.477 6.691 12.283 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.223 2.581 13.128 1.00 0.00 H new ATOM 0 HH TYR A 40 2.097 4.233 14.304 1.00 0.00 H new ATOM 634 N ARG A 41 0.350 1.766 8.085 1.00 0.00 N ATOM 635 CA ARG A 41 1.564 0.962 7.995 1.00 0.00 C ATOM 636 C ARG A 41 2.271 1.187 6.662 1.00 0.00 C ATOM 637 O ARG A 41 3.493 1.072 6.568 1.00 0.00 O ATOM 638 CB ARG A 41 1.232 -0.522 8.162 1.00 0.00 C ATOM 639 CG ARG A 41 0.451 -0.832 9.429 1.00 0.00 C ATOM 640 CD ARG A 41 -0.277 -2.164 9.325 1.00 0.00 C ATOM 641 NE ARG A 41 0.223 -3.139 10.293 1.00 0.00 N ATOM 642 CZ ARG A 41 -0.124 -3.150 11.578 1.00 0.00 C ATOM 643 NH1 ARG A 41 -0.965 -2.241 12.055 1.00 0.00 N ATOM 644 NH2 ARG A 41 0.374 -4.074 12.390 1.00 0.00 N ATOM 0 H ARG A 41 -0.510 1.224 8.171 1.00 0.00 H new ATOM 0 HA ARG A 41 2.233 1.272 8.798 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.656 -0.856 7.299 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.159 -1.095 8.167 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.131 -0.854 10.280 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.270 -0.036 9.617 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.344 -2.008 9.486 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.162 -2.562 8.317 1.00 0.00 H new ATOM 0 HE ARG A 41 0.875 -3.851 9.965 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.350 -1.528 11.436 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.226 -2.256 13.041 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.022 -4.774 12.029 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.109 -4.084 13.375 1.00 0.00 H new ATOM 658 N LEU A 42 1.494 1.505 5.630 1.00 0.00 N ATOM 659 CA LEU A 42 2.045 1.743 4.301 1.00 0.00 C ATOM 660 C LEU A 42 3.091 2.855 4.331 1.00 0.00 C ATOM 661 O LEU A 42 4.201 2.687 3.830 1.00 0.00 O ATOM 662 CB LEU A 42 0.930 2.103 3.320 1.00 0.00 C ATOM 663 CG LEU A 42 0.207 0.910 2.693 1.00 0.00 C ATOM 664 CD1 LEU A 42 -1.011 1.374 1.910 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.151 0.123 1.800 1.00 0.00 C ATOM 0 H LEU A 42 0.481 1.604 5.690 1.00 0.00 H new ATOM 0 HA LEU A 42 2.530 0.825 3.969 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.197 2.721 3.838 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.353 2.712 2.521 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.132 0.254 3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.512 0.511 1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.698 1.891 2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.697 2.053 1.117 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.619 -0.722 1.363 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.522 0.769 1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.990 -0.244 2.391 1.00 0.00 H new ATOM 677 N GLU A 43 2.726 3.990 4.918 1.00 0.00 N ATOM 678 CA GLU A 43 3.633 5.130 5.010 1.00 0.00 C ATOM 679 C GLU A 43 4.978 4.718 5.602 1.00 0.00 C ATOM 680 O GLU A 43 6.033 5.072 5.077 1.00 0.00 O ATOM 681 CB GLU A 43 3.007 6.239 5.858 1.00 0.00 C ATOM 682 CG GLU A 43 3.286 7.639 5.334 1.00 0.00 C ATOM 683 CD GLU A 43 3.827 8.567 6.404 1.00 0.00 C ATOM 684 OE1 GLU A 43 3.158 8.722 7.448 1.00 0.00 O ATOM 685 OE2 GLU A 43 4.918 9.140 6.198 1.00 0.00 O ATOM 0 H GLU A 43 1.809 4.146 5.337 1.00 0.00 H new ATOM 0 HA GLU A 43 3.804 5.504 4.001 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.929 6.085 5.903 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.383 6.161 6.878 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.002 7.580 4.514 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.367 8.059 4.925 1.00 0.00 H new ATOM 692 N ILE A 44 4.932 3.970 6.699 1.00 0.00 N ATOM 693 CA ILE A 44 6.146 3.513 7.363 1.00 0.00 C ATOM 694 C ILE A 44 6.860 2.442 6.540 1.00 0.00 C ATOM 695 O ILE A 44 8.080 2.478 6.382 1.00 0.00 O ATOM 696 CB ILE A 44 5.839 2.950 8.763 1.00 0.00 C ATOM 697 CG1 ILE A 44 5.000 3.960 9.559 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.137 2.611 9.489 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.212 3.901 11.057 1.00 0.00 C ATOM 0 H ILE A 44 4.067 3.668 7.147 1.00 0.00 H new ATOM 0 HA ILE A 44 6.798 4.381 7.461 1.00 0.00 H new ATOM 0 HB ILE A 44 5.261 2.031 8.665 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.235 4.965 9.210 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.945 3.787 9.346 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.908 2.214 10.478 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.689 1.865 8.917 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.743 3.512 9.591 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.582 4.646 11.543 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.948 2.909 11.423 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.258 4.106 11.285 1.00 0.00 H new ATOM 711 N VAL A 45 6.091 1.489 6.025 1.00 0.00 N ATOM 712 CA VAL A 45 6.648 0.405 5.224 1.00 0.00 C ATOM 713 C VAL A 45 7.344 0.937 3.972 1.00 0.00 C ATOM 714 O VAL A 45 8.371 0.409 3.549 1.00 0.00 O ATOM 715 CB VAL A 45 5.551 -0.613 4.826 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.068 -0.395 3.396 1.00 0.00 C ATOM 717 CG2 VAL A 45 6.054 -2.038 5.011 1.00 0.00 C ATOM 0 H VAL A 45 5.079 1.445 6.148 1.00 0.00 H new ATOM 0 HA VAL A 45 7.390 -0.102 5.840 1.00 0.00 H new ATOM 0 HB VAL A 45 4.699 -0.453 5.486 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.299 -1.129 3.156 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.654 0.609 3.301 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.906 -0.508 2.708 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.270 -2.740 4.727 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.931 -2.199 4.383 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.322 -2.197 6.056 1.00 0.00 H new ATOM 727 N THR A 46 6.768 1.979 3.380 1.00 0.00 N ATOM 728 CA THR A 46 7.320 2.577 2.173 1.00 0.00 C ATOM 729 C THR A 46 8.347 3.663 2.497 1.00 0.00 C ATOM 730 O THR A 46 8.417 4.683 1.812 1.00 0.00 O ATOM 731 CB THR A 46 6.190 3.165 1.330 1.00 0.00 C ATOM 732 OG1 THR A 46 5.372 4.015 2.112 1.00 0.00 O ATOM 733 CG2 THR A 46 5.299 2.113 0.706 1.00 0.00 C ATOM 0 H THR A 46 5.917 2.427 3.719 1.00 0.00 H new ATOM 0 HA THR A 46 7.832 1.794 1.613 1.00 0.00 H new ATOM 0 HB THR A 46 6.683 3.719 0.531 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.684 3.483 2.563 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.518 2.598 0.121 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.894 1.472 0.056 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.843 1.510 1.491 1.00 0.00 H new ATOM 741 N ALA A 47 9.145 3.436 3.537 1.00 0.00 N ATOM 742 CA ALA A 47 10.173 4.393 3.942 1.00 0.00 C ATOM 743 C ALA A 47 9.627 5.818 3.998 1.00 0.00 C ATOM 744 O ALA A 47 10.365 6.783 3.797 1.00 0.00 O ATOM 745 CB ALA A 47 11.359 4.321 2.993 1.00 0.00 C ATOM 0 H ALA A 47 9.100 2.597 4.116 1.00 0.00 H new ATOM 0 HA ALA A 47 10.499 4.124 4.947 1.00 0.00 H new ATOM 0 HB1 ALA A 47 12.118 5.038 3.305 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.780 3.316 3.012 1.00 0.00 H new ATOM 0 HB3 ALA A 47 11.030 4.557 1.981 1.00 0.00 H new ATOM 751 N GLY A 48 8.333 5.945 4.274 1.00 0.00 N ATOM 752 CA GLY A 48 7.719 7.257 4.354 1.00 0.00 C ATOM 753 C GLY A 48 7.607 7.929 3.000 1.00 0.00 C ATOM 754 O GLY A 48 7.675 9.154 2.901 1.00 0.00 O ATOM 0 H GLY A 48 7.700 5.164 4.443 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.726 7.164 4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.305 7.889 5.022 1.00 0.00 H new ATOM 758 N ALA A 49 7.435 7.128 1.953 1.00 0.00 N ATOM 759 CA ALA A 49 7.312 7.658 0.599 1.00 0.00 C ATOM 760 C ALA A 49 6.003 8.419 0.424 1.00 0.00 C ATOM 761 O ALA A 49 5.981 9.515 -0.137 1.00 0.00 O ATOM 762 CB ALA A 49 7.412 6.531 -0.419 1.00 0.00 C ATOM 0 H ALA A 49 7.378 6.112 2.016 1.00 0.00 H new ATOM 0 HA ALA A 49 8.132 8.357 0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.319 6.940 -1.425 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.377 6.034 -0.318 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.612 5.811 -0.244 1.00 0.00 H new ATOM 768 N LEU A 50 4.914 7.831 0.909 1.00 0.00 N ATOM 769 CA LEU A 50 3.599 8.452 0.808 1.00 0.00 C ATOM 770 C LEU A 50 3.275 9.243 2.072 1.00 0.00 C ATOM 771 O LEU A 50 4.047 9.244 3.030 1.00 0.00 O ATOM 772 CB LEU A 50 2.526 7.388 0.568 1.00 0.00 C ATOM 773 CG LEU A 50 2.484 6.823 -0.854 1.00 0.00 C ATOM 774 CD1 LEU A 50 2.300 5.312 -0.825 1.00 0.00 C ATOM 775 CD2 LEU A 50 1.370 7.482 -1.655 1.00 0.00 C ATOM 0 H LEU A 50 4.917 6.924 1.376 1.00 0.00 H new ATOM 0 HA LEU A 50 3.612 9.140 -0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.688 6.566 1.265 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.551 7.817 0.802 1.00 0.00 H new ATOM 0 HG LEU A 50 3.435 7.042 -1.340 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.273 4.929 -1.845 1.00 0.00 H new ATOM 0 HD12 LEU A 50 3.131 4.855 -0.288 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.365 5.069 -0.321 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.354 7.069 -2.664 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.412 7.293 -1.170 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.545 8.557 -1.706 1.00 0.00 H new ATOM 787 N LYS A 51 2.129 9.916 2.067 1.00 0.00 N ATOM 788 CA LYS A 51 1.704 10.712 3.213 1.00 0.00 C ATOM 789 C LYS A 51 0.302 10.313 3.665 1.00 0.00 C ATOM 790 O LYS A 51 -0.639 10.308 2.871 1.00 0.00 O ATOM 791 CB LYS A 51 1.736 12.200 2.868 1.00 0.00 C ATOM 792 CG LYS A 51 0.994 12.545 1.588 1.00 0.00 C ATOM 793 CD LYS A 51 0.604 14.014 1.550 1.00 0.00 C ATOM 794 CE LYS A 51 -0.633 14.283 2.393 1.00 0.00 C ATOM 795 NZ LYS A 51 -0.628 15.657 2.966 1.00 0.00 N ATOM 0 H LYS A 51 1.478 9.926 1.282 1.00 0.00 H new ATOM 0 HA LYS A 51 2.398 10.521 4.032 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.302 12.765 3.693 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.774 12.520 2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.622 12.312 0.728 1.00 0.00 H new ATOM 0 HG3 LYS A 51 0.099 11.928 1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.433 14.621 1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.416 14.315 0.519 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.525 14.148 1.781 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.687 13.553 3.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -1.488 15.800 3.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.210 15.778 3.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.602 16.355 2.195 1.00 0.00 H new ATOM 809 N TYR A 52 0.172 9.978 4.945 1.00 0.00 N ATOM 810 CA TYR A 52 -1.117 9.578 5.501 1.00 0.00 C ATOM 811 C TYR A 52 -1.941 10.797 5.900 1.00 0.00 C ATOM 812 O TYR A 52 -1.565 11.547 6.801 1.00 0.00 O ATOM 813 CB TYR A 52 -0.913 8.669 6.716 1.00 0.00 C ATOM 814 CG TYR A 52 -2.182 7.989 7.180 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.219 8.721 7.745 1.00 0.00 C ATOM 816 CD2 TYR A 52 -2.341 6.616 7.054 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.378 8.103 8.171 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.498 5.989 7.477 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.513 6.737 8.035 1.00 0.00 C ATOM 820 OH TYR A 52 -5.667 6.115 8.458 1.00 0.00 O ATOM 0 H TYR A 52 0.941 9.975 5.615 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.660 9.030 4.731 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.172 7.909 6.471 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.505 9.259 7.537 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.117 9.791 7.853 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.547 6.027 6.618 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.175 8.686 8.608 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.606 4.920 7.371 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.430 6.458 7.947 1.00 0.00 H new ATOM 830 N GLN A 53 -3.070 10.987 5.226 1.00 0.00 N ATOM 831 CA GLN A 53 -3.953 12.111 5.512 1.00 0.00 C ATOM 832 C GLN A 53 -5.230 11.631 6.191 1.00 0.00 C ATOM 833 O GLN A 53 -5.798 10.607 5.811 1.00 0.00 O ATOM 834 CB GLN A 53 -4.295 12.862 4.224 1.00 0.00 C ATOM 835 CG GLN A 53 -5.031 12.012 3.201 1.00 0.00 C ATOM 836 CD GLN A 53 -4.534 12.241 1.787 1.00 0.00 C ATOM 837 OE1 GLN A 53 -3.401 11.894 1.451 1.00 0.00 O ATOM 838 NE2 GLN A 53 -5.380 12.831 0.950 1.00 0.00 N ATOM 0 H GLN A 53 -3.395 10.376 4.477 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.433 12.790 6.188 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.907 13.730 4.471 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -3.375 13.238 3.777 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.914 10.959 3.457 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -6.097 12.235 3.248 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -6.309 13.102 1.271 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.100 13.013 -0.014 1.00 0.00 H new ATOM 847 N GLU A 54 -5.677 12.373 7.200 1.00 0.00 N ATOM 848 CA GLU A 54 -6.885 12.016 7.935 1.00 0.00 C ATOM 849 C GLU A 54 -8.124 12.650 7.305 1.00 0.00 C ATOM 850 O GLU A 54 -8.985 13.187 8.004 1.00 0.00 O ATOM 851 CB GLU A 54 -6.755 12.444 9.400 1.00 0.00 C ATOM 852 CG GLU A 54 -6.631 11.275 10.364 1.00 0.00 C ATOM 853 CD GLU A 54 -6.623 11.712 11.816 1.00 0.00 C ATOM 854 OE1 GLU A 54 -7.718 11.911 12.382 1.00 0.00 O ATOM 855 OE2 GLU A 54 -5.521 11.859 12.386 1.00 0.00 O ATOM 0 H GLU A 54 -5.221 13.225 7.527 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.003 10.933 7.889 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.881 13.087 9.506 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.625 13.041 9.675 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.459 10.586 10.201 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.713 10.728 10.149 1.00 0.00 H new ATOM 862 N ASN A 55 -8.215 12.580 5.980 1.00 0.00 N ATOM 863 CA ASN A 55 -9.352 13.141 5.264 1.00 0.00 C ATOM 864 C ASN A 55 -10.450 12.102 5.108 1.00 0.00 C ATOM 865 O ASN A 55 -11.470 12.156 5.797 1.00 0.00 O ATOM 866 CB ASN A 55 -8.916 13.652 3.889 1.00 0.00 C ATOM 867 CG ASN A 55 -8.135 14.948 3.975 1.00 0.00 C ATOM 868 OD1 ASN A 55 -8.596 15.926 4.561 1.00 0.00 O ATOM 869 ND2 ASN A 55 -6.943 14.960 3.389 1.00 0.00 N ATOM 0 H ASN A 55 -7.515 12.140 5.383 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.743 13.977 5.844 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -8.304 12.894 3.400 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.797 13.802 3.264 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -6.371 15.804 3.414 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -6.600 14.125 2.914 1.00 0.00 H new ATOM 876 N ALA A 56 -10.240 11.152 4.203 1.00 0.00 N ATOM 877 CA ALA A 56 -11.220 10.095 3.961 1.00 0.00 C ATOM 878 C ALA A 56 -11.330 9.159 5.163 1.00 0.00 C ATOM 879 O ALA A 56 -12.260 8.366 5.259 1.00 0.00 O ATOM 880 CB ALA A 56 -10.850 9.309 2.712 1.00 0.00 C ATOM 0 H ALA A 56 -9.402 11.091 3.625 1.00 0.00 H new ATOM 0 HA ALA A 56 -12.192 10.564 3.809 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -11.588 8.525 2.544 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -10.830 9.979 1.853 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.866 8.859 2.844 1.00 0.00 H new ATOM 886 N TYR A 57 -10.360 9.256 6.078 1.00 0.00 N ATOM 887 CA TYR A 57 -10.350 8.419 7.272 1.00 0.00 C ATOM 888 C TYR A 57 -11.120 9.076 8.419 1.00 0.00 C ATOM 889 O TYR A 57 -11.030 8.637 9.567 1.00 0.00 O ATOM 890 CB TYR A 57 -8.918 8.143 7.704 1.00 0.00 C ATOM 891 CG TYR A 57 -8.074 7.514 6.619 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.559 6.454 5.863 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.796 7.982 6.348 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.792 5.878 4.868 1.00 0.00 C ATOM 895 CE2 TYR A 57 -6.023 7.413 5.354 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.525 6.361 4.618 1.00 0.00 C ATOM 897 OH TYR A 57 -5.758 5.790 3.627 1.00 0.00 O ATOM 0 H TYR A 57 -9.576 9.905 6.011 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.843 7.479 7.026 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.455 9.078 8.018 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -8.929 7.485 8.573 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.551 6.074 6.056 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.399 8.805 6.924 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -8.183 5.054 4.289 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.031 7.790 5.155 1.00 0.00 H new ATOM 0 HH TYR A 57 -6.329 5.554 2.866 1.00 0.00 H new ATOM 907 N ARG A 58 -11.870 10.128 8.110 1.00 0.00 N ATOM 908 CA ARG A 58 -12.650 10.838 9.122 1.00 0.00 C ATOM 909 C ARG A 58 -14.130 10.856 8.759 1.00 0.00 C ATOM 910 O ARG A 58 -14.590 11.716 8.005 1.00 0.00 O ATOM 911 CB ARG A 58 -12.130 12.270 9.278 1.00 0.00 C ATOM 912 CG ARG A 58 -11.950 12.697 10.726 1.00 0.00 C ATOM 913 CD ARG A 58 -11.020 11.755 11.472 1.00 0.00 C ATOM 914 NE ARG A 58 -11.760 10.744 12.229 1.00 0.00 N ATOM 915 CZ ARG A 58 -12.380 10.985 13.382 1.00 0.00 C ATOM 916 NH1 ARG A 58 -12.350 12.200 13.915 1.00 0.00 N ATOM 917 NH2 ARG A 58 -13.020 10.008 14.005 1.00 0.00 N ATOM 0 H ARG A 58 -11.956 10.509 7.168 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.538 10.311 10.069 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.175 12.359 8.760 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -12.823 12.955 8.789 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.548 13.710 10.761 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -12.920 12.722 11.223 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -10.356 11.263 10.762 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -10.391 12.329 12.152 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.803 9.798 11.850 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -11.851 12.953 13.441 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -12.826 12.381 14.799 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -13.038 9.071 13.602 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.495 10.192 14.889 1.00 0.00 H new ATOM 931 N GLN A 59 -14.880 9.901 9.302 1.00 0.00 N ATOM 932 CA GLN A 59 -16.310 9.807 9.037 1.00 0.00 C ATOM 933 C GLN A 59 -17.100 10.635 10.044 1.00 0.00 C ATOM 934 O GLN A 59 -17.930 10.104 10.784 1.00 0.00 O ATOM 935 CB GLN A 59 -16.760 8.347 9.083 1.00 0.00 C ATOM 936 CG GLN A 59 -16.310 7.608 10.331 1.00 0.00 C ATOM 937 CD GLN A 59 -17.390 6.721 10.909 1.00 0.00 C ATOM 938 OE1 GLN A 59 -18.480 6.602 10.345 1.00 0.00 O ATOM 939 NE2 GLN A 59 -17.100 6.091 12.042 1.00 0.00 N ATOM 0 H GLN A 59 -14.520 9.181 9.929 1.00 0.00 H new ATOM 0 HA GLN A 59 -16.503 10.204 8.040 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -17.848 8.309 9.022 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -16.373 7.829 8.205 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -15.437 7.001 10.093 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -15.999 8.332 11.084 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -16.186 6.217 12.476 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -17.792 5.481 12.478 1.00 0.00 H new ATOM 948 N ALA A 60 -16.840 11.938 10.068 1.00 0.00 N ATOM 949 CA ALA A 60 -17.530 12.838 10.983 1.00 0.00 C ATOM 950 C ALA A 60 -18.610 13.635 10.259 1.00 0.00 C ATOM 951 O ALA A 60 -18.900 14.776 10.620 1.00 0.00 O ATOM 952 CB ALA A 60 -16.540 13.776 11.649 1.00 0.00 C ATOM 0 H ALA A 60 -16.156 12.394 9.464 1.00 0.00 H new ATOM 0 HA ALA A 60 -18.013 12.233 11.751 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -17.071 14.442 12.329 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -15.807 13.194 12.209 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -16.030 14.366 10.888 1.00 0.00 H new ATOM 958 N ALA A 61 -19.210 13.026 9.238 1.00 0.00 N ATOM 959 CA ALA A 61 -20.260 13.679 8.464 1.00 0.00 C ATOM 960 C ALA A 61 -21.250 12.661 7.918 1.00 0.00 C ATOM 961 O ALA A 61 -20.820 11.534 7.589 1.00 0.00 O ATOM 962 CB ALA A 61 -19.650 14.488 7.327 1.00 0.00 C ATOM 963 OXT ALA A 61 -22.450 12.998 7.823 1.00 0.00 O ATOM 0 H ALA A 61 -18.986 12.080 8.928 1.00 0.00 H new ATOM 0 HA ALA A 61 -20.801 14.354 9.127 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -20.444 14.970 6.757 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -18.985 15.248 7.737 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -19.084 13.826 6.672 1.00 0.00 H new TER 969 ALA A 61