USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 332 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 40 LYS NZ :NH3+ -162:sc= 1.1 (180deg=0) USER MOD Set 1.2: A 42 THR OG1 : rot 81:sc= 0.0099 USER MOD Set 2.1: A 24 ASN :FLIP amide:sc= -1.25 F(o=-3.7!,f=-2.7) USER MOD Set 2.2: A 26 ASN : amide:sc= -1.42! K(o=-2.7!,f=-5.6) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 83:sc= 0.107 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0715 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0469 K(o=-0.047,f=-0.71) USER MOD Single : A 11 SER OG : rot 90:sc= 1.31 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 172:sc= 1.29 (180deg=1.18) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.161 USER MOD Single : A 32 SER OG : rot -64:sc= 1.25 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.428 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.946 13.414 -24.291 1.00 0.00 N ATOM 2 CA GLY A 1 6.355 12.210 -23.659 1.00 0.00 C ATOM 3 C GLY A 1 5.887 12.486 -22.248 1.00 0.00 C ATOM 4 O GLY A 1 4.825 13.080 -22.048 1.00 0.00 O ATOM 0 H1 GLY A 1 7.254 13.183 -25.257 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.235 14.172 -24.326 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.764 13.733 -23.733 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.514 11.861 -24.259 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.093 11.408 -23.646 1.00 0.00 H new ATOM 10 N SER A 2 6.681 12.049 -21.275 1.00 0.00 N ATOM 11 CA SER A 2 6.415 12.304 -19.862 1.00 0.00 C ATOM 12 C SER A 2 5.010 11.856 -19.448 1.00 0.00 C ATOM 13 O SER A 2 4.232 12.639 -18.899 1.00 0.00 O ATOM 14 CB SER A 2 6.624 13.789 -19.548 1.00 0.00 C ATOM 15 OG SER A 2 7.777 14.288 -20.212 1.00 0.00 O ATOM 0 H SER A 2 7.529 11.507 -21.444 1.00 0.00 H new ATOM 0 HA SER A 2 7.122 11.711 -19.281 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.747 14.357 -19.857 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.731 13.926 -18.472 1.00 0.00 H new ATOM 0 HG SER A 2 7.891 15.238 -20.000 1.00 0.00 H new ATOM 21 N MET A 3 4.685 10.597 -19.719 1.00 0.00 N ATOM 22 CA MET A 3 3.439 10.020 -19.234 1.00 0.00 C ATOM 23 C MET A 3 3.638 9.537 -17.806 1.00 0.00 C ATOM 24 O MET A 3 3.074 10.095 -16.864 1.00 0.00 O ATOM 25 CB MET A 3 2.980 8.865 -20.130 1.00 0.00 C ATOM 26 CG MET A 3 1.553 8.415 -19.851 1.00 0.00 C ATOM 27 SD MET A 3 1.468 6.767 -19.119 1.00 0.00 S ATOM 28 CE MET A 3 0.105 6.973 -17.970 1.00 0.00 C ATOM 0 H MET A 3 5.263 9.961 -20.268 1.00 0.00 H new ATOM 0 HA MET A 3 2.662 10.784 -19.258 1.00 0.00 H new ATOM 0 HB2 MET A 3 3.060 9.170 -21.173 1.00 0.00 H new ATOM 0 HB3 MET A 3 3.653 8.019 -19.993 1.00 0.00 H new ATOM 0 HG2 MET A 3 1.076 9.130 -19.181 1.00 0.00 H new ATOM 0 HG3 MET A 3 0.986 8.424 -20.782 1.00 0.00 H new ATOM 0 HE1 MET A 3 -0.069 6.036 -17.440 1.00 0.00 H new ATOM 0 HE2 MET A 3 0.350 7.756 -17.252 1.00 0.00 H new ATOM 0 HE3 MET A 3 -0.794 7.252 -18.519 1.00 0.00 H new ATOM 38 N SER A 4 4.463 8.512 -17.652 1.00 0.00 N ATOM 39 CA SER A 4 4.856 8.031 -16.341 1.00 0.00 C ATOM 40 C SER A 4 6.001 8.885 -15.814 1.00 0.00 C ATOM 41 O SER A 4 6.004 9.297 -14.652 1.00 0.00 O ATOM 42 CB SER A 4 5.275 6.566 -16.443 1.00 0.00 C ATOM 43 OG SER A 4 5.167 6.117 -17.786 1.00 0.00 O ATOM 0 H SER A 4 4.875 7.995 -18.428 1.00 0.00 H new ATOM 0 HA SER A 4 4.018 8.105 -15.648 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.301 6.449 -16.094 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.646 5.955 -15.796 1.00 0.00 H new ATOM 0 HG SER A 4 5.971 6.376 -18.283 1.00 0.00 H new ATOM 49 N THR A 5 6.944 9.175 -16.711 1.00 0.00 N ATOM 50 CA THR A 5 8.093 10.031 -16.423 1.00 0.00 C ATOM 51 C THR A 5 8.991 9.442 -15.333 1.00 0.00 C ATOM 52 O THR A 5 9.926 8.702 -15.629 1.00 0.00 O ATOM 53 CB THR A 5 7.650 11.450 -16.029 1.00 0.00 C ATOM 54 OG1 THR A 5 6.355 11.724 -16.581 1.00 0.00 O ATOM 55 CG2 THR A 5 8.644 12.479 -16.534 1.00 0.00 C ATOM 0 H THR A 5 6.931 8.818 -17.667 1.00 0.00 H new ATOM 0 HA THR A 5 8.674 10.088 -17.343 1.00 0.00 H new ATOM 0 HB THR A 5 7.605 11.510 -14.942 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.076 12.628 -16.327 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.313 13.477 -16.245 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.624 12.282 -16.100 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.710 12.419 -17.620 1.00 0.00 H new ATOM 63 N LYS A 6 8.704 9.768 -14.082 1.00 0.00 N ATOM 64 CA LYS A 6 9.515 9.309 -12.966 1.00 0.00 C ATOM 65 C LYS A 6 8.840 8.135 -12.279 1.00 0.00 C ATOM 66 O LYS A 6 7.616 8.007 -12.327 1.00 0.00 O ATOM 67 CB LYS A 6 9.738 10.447 -11.965 1.00 0.00 C ATOM 68 CG LYS A 6 11.067 11.160 -12.142 1.00 0.00 C ATOM 69 CD LYS A 6 10.875 12.649 -12.360 1.00 0.00 C ATOM 70 CE LYS A 6 11.502 13.468 -11.242 1.00 0.00 C ATOM 71 NZ LYS A 6 10.693 14.674 -10.915 1.00 0.00 N ATOM 0 H LYS A 6 7.912 10.352 -13.814 1.00 0.00 H new ATOM 0 HA LYS A 6 10.483 8.986 -13.348 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.930 11.172 -12.066 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.682 10.046 -10.953 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.688 10.997 -11.261 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.600 10.733 -12.991 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.317 12.937 -13.314 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.810 12.873 -12.422 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.605 12.848 -10.352 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.506 13.773 -11.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.155 15.204 -10.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.616 15.279 -11.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.742 14.382 -10.610 1.00 0.00 H new ATOM 85 N ASN A 7 9.632 7.283 -11.645 1.00 0.00 N ATOM 86 CA ASN A 7 9.089 6.142 -10.919 1.00 0.00 C ATOM 87 C ASN A 7 8.369 6.615 -9.665 1.00 0.00 C ATOM 88 O ASN A 7 8.967 7.252 -8.797 1.00 0.00 O ATOM 89 CB ASN A 7 10.190 5.147 -10.548 1.00 0.00 C ATOM 90 CG ASN A 7 9.660 3.730 -10.418 1.00 0.00 C ATOM 91 OD1 ASN A 7 8.861 3.280 -11.236 1.00 0.00 O ATOM 92 ND2 ASN A 7 10.095 3.020 -9.389 1.00 0.00 N ATOM 0 H ASN A 7 10.649 7.358 -11.618 1.00 0.00 H new ATOM 0 HA ASN A 7 8.379 5.633 -11.571 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.972 5.173 -11.307 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.649 5.450 -9.607 1.00 0.00 H new ATOM 0 HD21 ASN A 7 9.767 2.064 -9.254 1.00 0.00 H new ATOM 0 HD22 ASN A 7 10.759 3.429 -8.731 1.00 0.00 H new ATOM 99 N PHE A 8 7.086 6.300 -9.580 1.00 0.00 N ATOM 100 CA PHE A 8 6.245 6.773 -8.505 1.00 0.00 C ATOM 101 C PHE A 8 6.547 6.026 -7.213 1.00 0.00 C ATOM 102 O PHE A 8 6.271 4.833 -7.077 1.00 0.00 O ATOM 103 CB PHE A 8 4.769 6.628 -8.899 1.00 0.00 C ATOM 104 CG PHE A 8 3.810 6.607 -7.740 1.00 0.00 C ATOM 105 CD1 PHE A 8 3.580 7.747 -6.991 1.00 0.00 C ATOM 106 CD2 PHE A 8 3.144 5.441 -7.405 1.00 0.00 C ATOM 107 CE1 PHE A 8 2.698 7.727 -5.928 1.00 0.00 C ATOM 108 CE2 PHE A 8 2.260 5.412 -6.343 1.00 0.00 C ATOM 109 CZ PHE A 8 2.037 6.558 -5.603 1.00 0.00 C ATOM 0 H PHE A 8 6.604 5.709 -10.257 1.00 0.00 H new ATOM 0 HA PHE A 8 6.455 7.828 -8.329 1.00 0.00 H new ATOM 0 HB2 PHE A 8 4.501 7.452 -9.561 1.00 0.00 H new ATOM 0 HB3 PHE A 8 4.648 5.708 -9.470 1.00 0.00 H new ATOM 0 HD1 PHE A 8 4.096 8.663 -7.240 1.00 0.00 H new ATOM 0 HD2 PHE A 8 3.317 4.543 -7.980 1.00 0.00 H new ATOM 0 HE1 PHE A 8 2.525 8.624 -5.352 1.00 0.00 H new ATOM 0 HE2 PHE A 8 1.745 4.497 -6.092 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.347 6.540 -4.772 1.00 0.00 H new ATOM 119 N ARG A 9 7.152 6.737 -6.289 1.00 0.00 N ATOM 120 CA ARG A 9 7.379 6.223 -4.949 1.00 0.00 C ATOM 121 C ARG A 9 6.288 6.732 -4.020 1.00 0.00 C ATOM 122 O ARG A 9 5.908 7.902 -4.085 1.00 0.00 O ATOM 123 CB ARG A 9 8.751 6.650 -4.424 1.00 0.00 C ATOM 124 CG ARG A 9 9.911 5.917 -5.078 1.00 0.00 C ATOM 125 CD ARG A 9 10.582 6.776 -6.138 1.00 0.00 C ATOM 126 NE ARG A 9 11.869 7.303 -5.688 1.00 0.00 N ATOM 127 CZ ARG A 9 12.045 8.529 -5.191 1.00 0.00 C ATOM 128 NH1 ARG A 9 11.016 9.362 -5.073 1.00 0.00 N ATOM 129 NH2 ARG A 9 13.253 8.919 -4.802 1.00 0.00 N ATOM 0 H ARG A 9 7.501 7.684 -6.439 1.00 0.00 H new ATOM 0 HA ARG A 9 7.353 5.134 -4.985 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.874 7.721 -4.583 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.787 6.482 -3.348 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.641 5.637 -4.319 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.551 4.993 -5.530 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.729 6.185 -7.042 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.924 7.604 -6.402 1.00 0.00 H new ATOM 0 HE ARG A 9 12.685 6.695 -5.758 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.084 9.066 -5.363 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.158 10.298 -4.692 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.045 8.282 -4.883 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.389 9.856 -4.422 1.00 0.00 H new ATOM 143 N VAL A 10 5.778 5.856 -3.169 1.00 0.00 N ATOM 144 CA VAL A 10 4.738 6.227 -2.231 1.00 0.00 C ATOM 145 C VAL A 10 5.269 7.240 -1.225 1.00 0.00 C ATOM 146 O VAL A 10 6.356 7.066 -0.669 1.00 0.00 O ATOM 147 CB VAL A 10 4.188 4.996 -1.486 1.00 0.00 C ATOM 148 CG1 VAL A 10 3.012 4.397 -2.243 1.00 0.00 C ATOM 149 CG2 VAL A 10 5.281 3.955 -1.274 1.00 0.00 C ATOM 0 H VAL A 10 6.071 4.881 -3.111 1.00 0.00 H new ATOM 0 HA VAL A 10 3.924 6.675 -2.801 1.00 0.00 H new ATOM 0 HB VAL A 10 3.837 5.319 -0.506 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.636 3.528 -1.703 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.220 5.140 -2.332 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.337 4.093 -3.238 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.868 3.096 -0.746 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.670 3.634 -2.240 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.088 4.390 -0.684 1.00 0.00 H new ATOM 159 N SER A 11 4.509 8.300 -1.012 1.00 0.00 N ATOM 160 CA SER A 11 4.919 9.370 -0.115 1.00 0.00 C ATOM 161 C SER A 11 4.852 8.923 1.346 1.00 0.00 C ATOM 162 O SER A 11 4.417 7.811 1.650 1.00 0.00 O ATOM 163 CB SER A 11 4.041 10.602 -0.341 1.00 0.00 C ATOM 164 OG SER A 11 3.555 10.642 -1.675 1.00 0.00 O ATOM 0 H SER A 11 3.599 8.444 -1.450 1.00 0.00 H new ATOM 0 HA SER A 11 5.955 9.626 -0.335 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.202 10.588 0.355 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.614 11.505 -0.132 1.00 0.00 H new ATOM 0 HG SER A 11 2.703 10.161 -1.727 1.00 0.00 H new ATOM 170 N ASP A 12 5.274 9.802 2.243 1.00 0.00 N ATOM 171 CA ASP A 12 5.363 9.481 3.663 1.00 0.00 C ATOM 172 C ASP A 12 3.988 9.210 4.262 1.00 0.00 C ATOM 173 O ASP A 12 3.825 8.302 5.083 1.00 0.00 O ATOM 174 CB ASP A 12 6.036 10.627 4.408 1.00 0.00 C ATOM 175 CG ASP A 12 6.598 10.196 5.739 1.00 0.00 C ATOM 176 OD1 ASP A 12 7.514 9.350 5.754 1.00 0.00 O ATOM 177 OD2 ASP A 12 6.129 10.706 6.776 1.00 0.00 O ATOM 0 H ASP A 12 5.563 10.752 2.011 1.00 0.00 H new ATOM 0 HA ASP A 12 5.958 8.574 3.768 1.00 0.00 H new ATOM 0 HB2 ASP A 12 6.838 11.035 3.793 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.314 11.429 4.564 1.00 0.00 H new ATOM 182 N GLY A 13 3.005 9.998 3.843 1.00 0.00 N ATOM 183 CA GLY A 13 1.648 9.819 4.327 1.00 0.00 C ATOM 184 C GLY A 13 0.845 8.880 3.454 1.00 0.00 C ATOM 185 O GLY A 13 -0.352 8.683 3.673 1.00 0.00 O ATOM 0 H GLY A 13 3.123 10.760 3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.676 9.430 5.345 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.149 10.787 4.370 1.00 0.00 H new ATOM 189 N ASP A 14 1.501 8.298 2.459 1.00 0.00 N ATOM 190 CA ASP A 14 0.841 7.367 1.555 1.00 0.00 C ATOM 191 C ASP A 14 0.818 5.975 2.170 1.00 0.00 C ATOM 192 O ASP A 14 1.200 5.784 3.331 1.00 0.00 O ATOM 193 CB ASP A 14 1.550 7.317 0.190 1.00 0.00 C ATOM 194 CG ASP A 14 1.090 8.395 -0.775 1.00 0.00 C ATOM 195 OD1 ASP A 14 -0.009 8.953 -0.584 1.00 0.00 O ATOM 196 OD2 ASP A 14 1.836 8.692 -1.734 1.00 0.00 O ATOM 0 H ASP A 14 2.489 8.454 2.258 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.180 7.716 1.398 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.625 7.414 0.345 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.380 6.340 -0.262 1.00 0.00 H new ATOM 201 N TRP A 15 0.379 5.010 1.389 1.00 0.00 N ATOM 202 CA TRP A 15 0.282 3.635 1.834 1.00 0.00 C ATOM 203 C TRP A 15 0.320 2.719 0.619 1.00 0.00 C ATOM 204 O TRP A 15 0.667 3.156 -0.475 1.00 0.00 O ATOM 205 CB TRP A 15 -1.015 3.430 2.630 1.00 0.00 C ATOM 206 CG TRP A 15 -2.249 3.612 1.801 1.00 0.00 C ATOM 207 CD1 TRP A 15 -2.600 4.715 1.080 1.00 0.00 C ATOM 208 CD2 TRP A 15 -3.285 2.653 1.599 1.00 0.00 C ATOM 209 NE1 TRP A 15 -3.784 4.499 0.432 1.00 0.00 N ATOM 210 CE2 TRP A 15 -4.229 3.235 0.735 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.501 1.355 2.062 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -5.375 2.557 0.328 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -4.636 0.687 1.656 1.00 0.00 C ATOM 214 CH2 TRP A 15 -5.562 1.287 0.794 1.00 0.00 C ATOM 0 H TRP A 15 0.079 5.157 0.425 1.00 0.00 H new ATOM 0 HA TRP A 15 1.121 3.397 2.488 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.017 2.428 3.058 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.038 4.132 3.463 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.025 5.628 1.028 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -4.259 5.166 -0.176 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.792 0.883 2.726 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.092 3.020 -0.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.815 -0.318 2.009 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.440 0.735 0.492 1.00 0.00 H new ATOM 225 N ILE A 16 -0.023 1.459 0.806 1.00 0.00 N ATOM 226 CA ILE A 16 -0.110 0.525 -0.302 1.00 0.00 C ATOM 227 C ILE A 16 -1.382 -0.305 -0.181 1.00 0.00 C ATOM 228 O ILE A 16 -2.365 -0.070 -0.882 1.00 0.00 O ATOM 229 CB ILE A 16 1.125 -0.400 -0.367 1.00 0.00 C ATOM 230 CG1 ILE A 16 1.736 -0.605 1.024 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.164 0.181 -1.315 1.00 0.00 C ATOM 232 CD1 ILE A 16 2.285 -1.999 1.240 1.00 0.00 C ATOM 0 H ILE A 16 -0.247 1.057 1.716 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.139 1.102 -1.226 1.00 0.00 H new ATOM 0 HB ILE A 16 0.802 -1.371 -0.741 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.537 0.120 1.171 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.978 -0.400 1.780 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.031 -0.479 -1.354 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.735 0.275 -2.312 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.472 1.164 -0.959 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.702 -2.074 2.244 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.483 -2.728 1.125 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.066 -2.200 0.507 1.00 0.00 H new ATOM 243 N CYS A 17 -1.356 -1.256 0.733 1.00 0.00 N ATOM 244 CA CYS A 17 -2.507 -2.069 1.061 1.00 0.00 C ATOM 245 C CYS A 17 -2.483 -2.323 2.568 1.00 0.00 C ATOM 246 O CYS A 17 -1.415 -2.244 3.177 1.00 0.00 O ATOM 247 CB CYS A 17 -2.442 -3.384 0.273 1.00 0.00 C ATOM 248 SG CYS A 17 -3.921 -4.435 0.422 1.00 0.00 S ATOM 0 H CYS A 17 -0.523 -1.487 1.275 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.437 -1.567 0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.282 -3.153 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.575 -3.951 0.610 1.00 0.00 H new ATOM 253 N PRO A 18 -3.639 -2.598 3.205 1.00 0.00 N ATOM 254 CA PRO A 18 -3.679 -2.928 4.626 1.00 0.00 C ATOM 255 C PRO A 18 -3.031 -4.281 4.890 1.00 0.00 C ATOM 256 O PRO A 18 -2.722 -4.634 6.032 1.00 0.00 O ATOM 257 CB PRO A 18 -5.176 -2.972 4.960 1.00 0.00 C ATOM 258 CG PRO A 18 -5.852 -2.315 3.806 1.00 0.00 C ATOM 259 CD PRO A 18 -4.984 -2.605 2.620 1.00 0.00 C ATOM 0 HA PRO A 18 -3.133 -2.207 5.234 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.521 -3.998 5.087 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.387 -2.447 5.892 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.858 -2.710 3.663 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.951 -1.242 3.968 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.225 -3.566 2.166 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.093 -1.849 1.842 1.00 0.00 H new ATOM 267 N ASP A 19 -2.828 -5.028 3.812 1.00 0.00 N ATOM 268 CA ASP A 19 -2.177 -6.325 3.874 1.00 0.00 C ATOM 269 C ASP A 19 -0.767 -6.223 3.302 1.00 0.00 C ATOM 270 O ASP A 19 -0.354 -5.167 2.825 1.00 0.00 O ATOM 271 CB ASP A 19 -2.983 -7.365 3.092 1.00 0.00 C ATOM 272 CG ASP A 19 -2.869 -8.757 3.680 1.00 0.00 C ATOM 273 OD1 ASP A 19 -1.740 -9.286 3.758 1.00 0.00 O ATOM 274 OD2 ASP A 19 -3.910 -9.338 4.055 1.00 0.00 O ATOM 0 H ASP A 19 -3.111 -4.750 2.872 1.00 0.00 H new ATOM 0 HA ASP A 19 -2.121 -6.640 4.916 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.031 -7.067 3.074 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.639 -7.383 2.058 1.00 0.00 H new ATOM 279 N LYS A 20 -0.037 -7.321 3.339 1.00 0.00 N ATOM 280 CA LYS A 20 1.328 -7.338 2.841 1.00 0.00 C ATOM 281 C LYS A 20 1.470 -8.342 1.706 1.00 0.00 C ATOM 282 O LYS A 20 2.483 -8.363 1.004 1.00 0.00 O ATOM 283 CB LYS A 20 2.304 -7.665 3.972 1.00 0.00 C ATOM 284 CG LYS A 20 2.986 -6.437 4.555 1.00 0.00 C ATOM 285 CD LYS A 20 2.141 -5.794 5.644 1.00 0.00 C ATOM 286 CE LYS A 20 2.398 -4.299 5.740 1.00 0.00 C ATOM 287 NZ LYS A 20 3.649 -3.995 6.484 1.00 0.00 N ATOM 0 H LYS A 20 -0.365 -8.214 3.708 1.00 0.00 H new ATOM 0 HA LYS A 20 1.567 -6.347 2.454 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.768 -8.185 4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.064 -8.351 3.599 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.956 -6.718 4.964 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.173 -5.712 3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.085 -5.970 5.438 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.362 -6.264 6.602 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.461 -3.877 4.737 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.555 -3.817 6.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.786 -2.965 6.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.580 -4.375 7.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.457 -4.432 5.997 1.00 0.00 H new ATOM 301 N LYS A 21 0.440 -9.165 1.522 1.00 0.00 N ATOM 302 CA LYS A 21 0.423 -10.149 0.442 1.00 0.00 C ATOM 303 C LYS A 21 -0.086 -9.516 -0.852 1.00 0.00 C ATOM 304 O LYS A 21 -0.131 -10.162 -1.901 1.00 0.00 O ATOM 305 CB LYS A 21 -0.456 -11.349 0.821 1.00 0.00 C ATOM 306 CG LYS A 21 -1.908 -10.993 1.106 1.00 0.00 C ATOM 307 CD LYS A 21 -2.691 -12.200 1.606 1.00 0.00 C ATOM 308 CE LYS A 21 -4.186 -11.923 1.653 1.00 0.00 C ATOM 309 NZ LYS A 21 -4.662 -11.662 3.036 1.00 0.00 N ATOM 0 H LYS A 21 -0.395 -9.170 2.108 1.00 0.00 H new ATOM 0 HA LYS A 21 1.443 -10.498 0.283 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.425 -12.078 0.012 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.032 -11.832 1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.949 -10.198 1.850 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.374 -10.606 0.200 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.500 -13.053 0.955 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.341 -12.474 2.601 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.415 -11.064 1.023 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.725 -12.775 1.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.652 -11.346 3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.592 -12.535 3.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.075 -10.922 3.471 1.00 0.00 H new ATOM 323 N CYS A 22 -0.467 -8.250 -0.759 1.00 0.00 N ATOM 324 CA CYS A 22 -0.999 -7.509 -1.883 1.00 0.00 C ATOM 325 C CYS A 22 -0.103 -6.306 -2.173 1.00 0.00 C ATOM 326 O CYS A 22 0.816 -6.394 -2.989 1.00 0.00 O ATOM 327 CB CYS A 22 -2.433 -7.080 -1.558 1.00 0.00 C ATOM 328 SG CYS A 22 -3.263 -6.046 -2.812 1.00 0.00 S ATOM 0 H CYS A 22 -0.414 -7.710 0.104 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.019 -8.131 -2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.032 -7.977 -1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.423 -6.534 -0.615 1.00 0.00 H new ATOM 333 N GLY A 23 -0.364 -5.198 -1.492 1.00 0.00 N ATOM 334 CA GLY A 23 0.480 -4.022 -1.616 1.00 0.00 C ATOM 335 C GLY A 23 0.317 -3.319 -2.951 1.00 0.00 C ATOM 336 O GLY A 23 1.279 -3.181 -3.711 1.00 0.00 O ATOM 0 H GLY A 23 -1.150 -5.091 -0.851 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.244 -3.325 -0.812 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.523 -4.314 -1.489 1.00 0.00 H new ATOM 340 N ASN A 24 -0.899 -2.877 -3.242 1.00 0.00 N ATOM 341 CA ASN A 24 -1.182 -2.163 -4.478 1.00 0.00 C ATOM 342 C ASN A 24 -0.675 -0.728 -4.400 1.00 0.00 C ATOM 343 O ASN A 24 -0.455 -0.200 -3.314 1.00 0.00 O ATOM 344 CB ASN A 24 -2.677 -2.172 -4.748 1.00 0.00 C ATOM 345 CG ASN A 24 -3.010 -1.570 -6.081 1.00 0.00 C ATOM 346 OD1 ASN A 24 -3.761 -0.498 -6.051 1.00 0.00 O flip ATOM 347 ND2 ASN A 24 -2.581 -2.058 -7.125 1.00 0.00 N flip ATOM 0 H ASN A 24 -1.709 -3.002 -2.635 1.00 0.00 H new ATOM 0 HA ASN A 24 -0.665 -2.666 -5.295 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.046 -3.197 -4.710 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.191 -1.619 -3.962 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.999 -2.895 -7.095 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.807 -1.626 -8.021 1.00 0.00 H new ATOM 354 N VAL A 25 -0.491 -0.099 -5.555 1.00 0.00 N ATOM 355 CA VAL A 25 -0.031 1.283 -5.608 1.00 0.00 C ATOM 356 C VAL A 25 -1.182 2.249 -5.347 1.00 0.00 C ATOM 357 O VAL A 25 -1.550 3.052 -6.207 1.00 0.00 O ATOM 358 CB VAL A 25 0.616 1.623 -6.964 1.00 0.00 C ATOM 359 CG1 VAL A 25 2.115 1.368 -6.920 1.00 0.00 C ATOM 360 CG2 VAL A 25 -0.035 0.833 -8.092 1.00 0.00 C ATOM 0 H VAL A 25 -0.653 -0.525 -6.468 1.00 0.00 H new ATOM 0 HA VAL A 25 0.723 1.392 -4.828 1.00 0.00 H new ATOM 0 HB VAL A 25 0.455 2.683 -7.161 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.554 1.614 -7.887 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.567 1.990 -6.147 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.299 0.318 -6.695 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.440 1.091 -9.038 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.085 -0.234 -7.905 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.097 1.076 -8.141 1.00 0.00 H new ATOM 370 N ASN A 26 -1.755 2.152 -4.160 1.00 0.00 N ATOM 371 CA ASN A 26 -2.842 3.032 -3.759 1.00 0.00 C ATOM 372 C ASN A 26 -2.268 4.274 -3.095 1.00 0.00 C ATOM 373 O ASN A 26 -1.489 4.165 -2.152 1.00 0.00 O ATOM 374 CB ASN A 26 -3.780 2.335 -2.771 1.00 0.00 C ATOM 375 CG ASN A 26 -4.529 1.161 -3.358 1.00 0.00 C ATOM 376 OD1 ASN A 26 -5.220 1.275 -4.371 1.00 0.00 O ATOM 377 ND2 ASN A 26 -4.384 0.013 -2.720 1.00 0.00 N ATOM 0 H ASN A 26 -1.485 1.469 -3.452 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.408 3.301 -4.651 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.199 1.991 -1.915 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.501 3.062 -2.396 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.854 -0.824 -3.063 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.802 -0.036 -1.884 1.00 0.00 H new ATOM 384 N PHE A 27 -2.631 5.448 -3.580 1.00 0.00 N ATOM 385 CA PHE A 27 -2.184 6.672 -2.964 1.00 0.00 C ATOM 386 C PHE A 27 -3.097 7.025 -1.802 1.00 0.00 C ATOM 387 O PHE A 27 -4.129 6.390 -1.603 1.00 0.00 O ATOM 388 CB PHE A 27 -2.130 7.817 -3.982 1.00 0.00 C ATOM 389 CG PHE A 27 -3.249 7.833 -4.991 1.00 0.00 C ATOM 390 CD1 PHE A 27 -3.124 7.162 -6.197 1.00 0.00 C ATOM 391 CD2 PHE A 27 -4.417 8.536 -4.740 1.00 0.00 C ATOM 392 CE1 PHE A 27 -4.141 7.189 -7.130 1.00 0.00 C ATOM 393 CE2 PHE A 27 -5.439 8.569 -5.670 1.00 0.00 C ATOM 394 CZ PHE A 27 -5.301 7.893 -6.867 1.00 0.00 C ATOM 0 H PHE A 27 -3.231 5.574 -4.395 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.172 6.522 -2.587 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.137 8.763 -3.441 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.181 7.762 -4.516 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.220 6.611 -6.410 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -4.530 9.065 -3.805 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.030 6.660 -8.065 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -6.343 9.122 -5.462 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.098 7.915 -7.596 1.00 0.00 H new ATOM 404 N ALA A 28 -2.700 8.026 -1.045 1.00 0.00 N ATOM 405 CA ALA A 28 -3.431 8.474 0.141 1.00 0.00 C ATOM 406 C ALA A 28 -4.932 8.630 -0.113 1.00 0.00 C ATOM 407 O ALA A 28 -5.752 8.098 0.635 1.00 0.00 O ATOM 408 CB ALA A 28 -2.858 9.788 0.640 1.00 0.00 C ATOM 0 H ALA A 28 -1.853 8.563 -1.230 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.310 7.700 0.899 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.409 10.113 1.523 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.807 9.653 0.897 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.946 10.543 -0.141 1.00 0.00 H new ATOM 414 N ARG A 29 -5.289 9.367 -1.162 1.00 0.00 N ATOM 415 CA ARG A 29 -6.685 9.609 -1.496 1.00 0.00 C ATOM 416 C ARG A 29 -7.391 8.359 -2.014 1.00 0.00 C ATOM 417 O ARG A 29 -8.616 8.337 -2.142 1.00 0.00 O ATOM 418 CB ARG A 29 -6.759 10.701 -2.537 1.00 0.00 C ATOM 419 CG ARG A 29 -6.809 12.084 -1.942 1.00 0.00 C ATOM 420 CD ARG A 29 -7.555 13.014 -2.858 1.00 0.00 C ATOM 421 NE ARG A 29 -9.000 12.811 -2.774 1.00 0.00 N ATOM 422 CZ ARG A 29 -9.899 13.772 -2.938 1.00 0.00 C ATOM 423 NH1 ARG A 29 -9.516 15.004 -3.234 1.00 0.00 N ATOM 424 NH2 ARG A 29 -11.189 13.492 -2.806 1.00 0.00 N ATOM 0 H ARG A 29 -4.624 9.808 -1.797 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.197 9.909 -0.582 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -5.893 10.626 -3.195 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.643 10.546 -3.155 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.297 12.052 -0.968 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -5.797 12.455 -1.780 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.317 14.046 -2.601 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.224 12.856 -3.885 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.339 11.869 -2.576 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.524 15.219 -3.337 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.213 15.739 -3.359 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.484 12.542 -2.580 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.886 14.226 -2.931 1.00 0.00 H new ATOM 438 N ARG A 30 -6.621 7.333 -2.330 1.00 0.00 N ATOM 439 CA ARG A 30 -7.181 6.074 -2.782 1.00 0.00 C ATOM 440 C ARG A 30 -7.679 5.285 -1.586 1.00 0.00 C ATOM 441 O ARG A 30 -6.962 4.462 -1.038 1.00 0.00 O ATOM 442 CB ARG A 30 -6.130 5.268 -3.541 1.00 0.00 C ATOM 443 CG ARG A 30 -6.426 5.130 -5.017 1.00 0.00 C ATOM 444 CD ARG A 30 -7.359 3.966 -5.282 1.00 0.00 C ATOM 445 NE ARG A 30 -7.895 3.984 -6.638 1.00 0.00 N ATOM 446 CZ ARG A 30 -8.593 2.983 -7.166 1.00 0.00 C ATOM 447 NH1 ARG A 30 -8.862 1.905 -6.441 1.00 0.00 N ATOM 448 NH2 ARG A 30 -9.040 3.067 -8.415 1.00 0.00 N ATOM 0 H ARG A 30 -5.602 7.348 -2.281 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.014 6.275 -3.455 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.158 5.745 -3.417 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.056 4.274 -3.099 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.875 6.051 -5.388 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.495 4.986 -5.565 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.825 3.030 -5.117 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.182 3.993 -4.568 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.725 4.809 -7.213 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.533 1.843 -5.477 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.398 1.138 -6.847 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.848 3.901 -8.970 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.575 2.298 -8.818 1.00 0.00 H new ATOM 462 N THR A 31 -8.909 5.543 -1.185 1.00 0.00 N ATOM 463 CA THR A 31 -9.467 4.942 0.016 1.00 0.00 C ATOM 464 C THR A 31 -9.775 3.451 -0.157 1.00 0.00 C ATOM 465 O THR A 31 -10.221 2.789 0.784 1.00 0.00 O ATOM 466 CB THR A 31 -10.745 5.687 0.426 1.00 0.00 C ATOM 467 OG1 THR A 31 -11.210 6.486 -0.675 1.00 0.00 O ATOM 468 CG2 THR A 31 -10.480 6.578 1.630 1.00 0.00 C ATOM 0 H THR A 31 -9.547 6.169 -1.676 1.00 0.00 H new ATOM 0 HA THR A 31 -8.711 5.029 0.797 1.00 0.00 H new ATOM 0 HB THR A 31 -11.507 4.955 0.695 1.00 0.00 H new ATOM 0 HG1 THR A 31 -12.027 6.960 -0.413 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.397 7.098 1.906 1.00 0.00 H new ATOM 0 HG22 THR A 31 -10.143 5.967 2.467 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.710 7.308 1.380 1.00 0.00 H new ATOM 476 N SER A 32 -9.517 2.922 -1.346 1.00 0.00 N ATOM 477 CA SER A 32 -9.826 1.530 -1.649 1.00 0.00 C ATOM 478 C SER A 32 -8.749 0.894 -2.524 1.00 0.00 C ATOM 479 O SER A 32 -8.297 1.493 -3.504 1.00 0.00 O ATOM 480 CB SER A 32 -11.182 1.440 -2.359 1.00 0.00 C ATOM 481 OG SER A 32 -11.853 2.691 -2.346 1.00 0.00 O ATOM 0 H SER A 32 -9.094 3.437 -2.118 1.00 0.00 H new ATOM 0 HA SER A 32 -9.864 0.984 -0.706 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.035 1.114 -3.389 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.801 0.687 -1.871 1.00 0.00 H new ATOM 0 HG SER A 32 -12.062 2.941 -1.422 1.00 0.00 H new ATOM 487 N CYS A 33 -8.352 -0.326 -2.168 1.00 0.00 N ATOM 488 CA CYS A 33 -7.422 -1.089 -2.977 1.00 0.00 C ATOM 489 C CYS A 33 -8.088 -1.508 -4.270 1.00 0.00 C ATOM 490 O CYS A 33 -9.254 -1.912 -4.288 1.00 0.00 O ATOM 491 CB CYS A 33 -6.913 -2.330 -2.236 1.00 0.00 C ATOM 492 SG CYS A 33 -5.234 -2.855 -2.728 1.00 0.00 S ATOM 0 H CYS A 33 -8.664 -0.802 -1.322 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.566 -0.449 -3.191 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -6.920 -2.129 -1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.605 -3.154 -2.410 1.00 0.00 H new ATOM 497 N ASP A 34 -7.344 -1.407 -5.343 1.00 0.00 N ATOM 498 CA ASP A 34 -7.854 -1.765 -6.656 1.00 0.00 C ATOM 499 C ASP A 34 -7.371 -3.145 -7.059 1.00 0.00 C ATOM 500 O ASP A 34 -7.653 -3.623 -8.155 1.00 0.00 O ATOM 501 CB ASP A 34 -7.413 -0.743 -7.698 1.00 0.00 C ATOM 502 CG ASP A 34 -8.529 -0.368 -8.651 1.00 0.00 C ATOM 503 OD1 ASP A 34 -9.641 -0.037 -8.174 1.00 0.00 O ATOM 504 OD2 ASP A 34 -8.299 -0.382 -9.878 1.00 0.00 O ATOM 0 H ASP A 34 -6.378 -1.079 -5.339 1.00 0.00 H new ATOM 0 HA ASP A 34 -8.943 -1.773 -6.604 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.054 0.154 -7.193 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.575 -1.146 -8.266 1.00 0.00 H new ATOM 509 N ARG A 35 -6.641 -3.784 -6.159 1.00 0.00 N ATOM 510 CA ARG A 35 -6.019 -5.063 -6.459 1.00 0.00 C ATOM 511 C ARG A 35 -6.745 -6.227 -5.801 1.00 0.00 C ATOM 512 O ARG A 35 -7.209 -7.139 -6.485 1.00 0.00 O ATOM 513 CB ARG A 35 -4.574 -5.051 -6.008 1.00 0.00 C ATOM 514 CG ARG A 35 -3.605 -5.511 -7.077 1.00 0.00 C ATOM 515 CD ARG A 35 -2.205 -5.585 -6.520 1.00 0.00 C ATOM 516 NE ARG A 35 -1.511 -6.804 -6.925 1.00 0.00 N ATOM 517 CZ ARG A 35 -1.322 -7.855 -6.127 1.00 0.00 C ATOM 518 NH1 ARG A 35 -1.819 -7.865 -4.893 1.00 0.00 N ATOM 519 NH2 ARG A 35 -0.644 -8.906 -6.566 1.00 0.00 N ATOM 0 H ARG A 35 -6.465 -3.438 -5.216 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.076 -5.205 -7.538 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.307 -4.041 -5.697 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.469 -5.693 -5.133 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.906 -6.489 -7.453 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.631 -4.822 -7.922 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.637 -4.718 -6.855 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.246 -5.538 -5.432 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.148 -6.855 -7.877 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.350 -7.064 -4.550 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.669 -8.674 -4.289 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.267 -8.910 -7.514 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.499 -9.710 -5.956 1.00 0.00 H new ATOM 533 N CYS A 36 -6.841 -6.196 -4.479 1.00 0.00 N ATOM 534 CA CYS A 36 -7.348 -7.336 -3.735 1.00 0.00 C ATOM 535 C CYS A 36 -8.850 -7.223 -3.485 1.00 0.00 C ATOM 536 O CYS A 36 -9.634 -8.069 -3.917 1.00 0.00 O ATOM 537 CB CYS A 36 -6.600 -7.452 -2.409 1.00 0.00 C ATOM 538 SG CYS A 36 -6.691 -5.961 -1.369 1.00 0.00 S ATOM 0 H CYS A 36 -6.575 -5.397 -3.904 1.00 0.00 H new ATOM 0 HA CYS A 36 -7.182 -8.233 -4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -7.003 -8.297 -1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.553 -7.675 -2.614 1.00 0.00 H new ATOM 543 N GLY A 37 -9.236 -6.179 -2.774 1.00 0.00 N ATOM 544 CA GLY A 37 -10.616 -6.019 -2.389 1.00 0.00 C ATOM 545 C GLY A 37 -11.136 -4.623 -2.635 1.00 0.00 C ATOM 546 O GLY A 37 -11.678 -4.344 -3.700 1.00 0.00 O ATOM 0 H GLY A 37 -8.613 -5.436 -2.456 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.227 -6.732 -2.942 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.723 -6.260 -1.331 1.00 0.00 H new ATOM 550 N ARG A 38 -10.927 -3.731 -1.674 1.00 0.00 N ATOM 551 CA ARG A 38 -11.574 -2.426 -1.685 1.00 0.00 C ATOM 552 C ARG A 38 -11.084 -1.557 -0.528 1.00 0.00 C ATOM 553 O ARG A 38 -9.880 -1.447 -0.296 1.00 0.00 O ATOM 554 CB ARG A 38 -13.099 -2.588 -1.624 1.00 0.00 C ATOM 555 CG ARG A 38 -13.853 -1.576 -2.473 1.00 0.00 C ATOM 556 CD ARG A 38 -13.950 -2.013 -3.926 1.00 0.00 C ATOM 557 NE ARG A 38 -12.650 -1.989 -4.599 1.00 0.00 N ATOM 558 CZ ARG A 38 -12.389 -1.300 -5.713 1.00 0.00 C ATOM 559 NH1 ARG A 38 -13.329 -0.566 -6.289 1.00 0.00 N ATOM 560 NH2 ARG A 38 -11.176 -1.346 -6.244 1.00 0.00 N ATOM 0 H ARG A 38 -10.313 -3.889 -0.875 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.309 -1.925 -2.616 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -13.363 -3.593 -1.952 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.425 -2.495 -0.588 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -14.856 -1.438 -2.068 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.351 -0.610 -2.417 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -14.363 -3.020 -3.974 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -14.643 -1.359 -4.455 1.00 0.00 H new ATOM 0 HE ARG A 38 -11.892 -2.535 -4.189 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -14.263 -0.523 -5.882 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -13.119 -0.044 -7.140 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -10.447 -1.906 -5.802 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -10.971 -0.822 -7.095 1.00 0.00 H new ATOM 574 N GLU A 39 -12.035 -0.955 0.178 1.00 0.00 N ATOM 575 CA GLU A 39 -11.768 0.025 1.237 1.00 0.00 C ATOM 576 C GLU A 39 -10.643 -0.399 2.179 1.00 0.00 C ATOM 577 O GLU A 39 -10.470 -1.581 2.492 1.00 0.00 O ATOM 578 CB GLU A 39 -13.040 0.285 2.045 1.00 0.00 C ATOM 579 CG GLU A 39 -13.710 1.612 1.718 1.00 0.00 C ATOM 580 CD GLU A 39 -13.701 1.928 0.235 1.00 0.00 C ATOM 581 OE1 GLU A 39 -14.223 1.117 -0.556 1.00 0.00 O ATOM 582 OE2 GLU A 39 -13.178 2.995 -0.146 1.00 0.00 O ATOM 0 H GLU A 39 -13.029 -1.133 0.032 1.00 0.00 H new ATOM 0 HA GLU A 39 -11.442 0.938 0.739 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -13.747 -0.524 1.863 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.796 0.263 3.107 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -14.740 1.590 2.073 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -13.203 2.412 2.258 1.00 0.00 H new ATOM 589 N LYS A 40 -9.894 0.597 2.629 1.00 0.00 N ATOM 590 CA LYS A 40 -8.756 0.394 3.513 1.00 0.00 C ATOM 591 C LYS A 40 -9.203 -0.171 4.857 1.00 0.00 C ATOM 592 O LYS A 40 -9.747 0.548 5.697 1.00 0.00 O ATOM 593 CB LYS A 40 -8.023 1.719 3.717 1.00 0.00 C ATOM 594 CG LYS A 40 -6.644 1.572 4.332 1.00 0.00 C ATOM 595 CD LYS A 40 -5.914 2.904 4.373 1.00 0.00 C ATOM 596 CE LYS A 40 -5.214 3.114 5.703 1.00 0.00 C ATOM 597 NZ LYS A 40 -6.117 3.719 6.715 1.00 0.00 N ATOM 0 H LYS A 40 -10.060 1.575 2.390 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.081 -0.327 3.051 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.929 2.222 2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.628 2.363 4.356 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.735 1.173 5.342 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.061 0.853 3.756 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.183 2.944 3.566 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.623 3.714 4.202 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.843 2.158 6.073 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.347 3.758 5.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.551 4.123 7.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.683 4.470 6.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.751 2.988 7.096 1.00 0.00 H new ATOM 611 N THR A 41 -8.964 -1.460 5.047 1.00 0.00 N ATOM 612 CA THR A 41 -9.342 -2.153 6.266 1.00 0.00 C ATOM 613 C THR A 41 -8.488 -1.704 7.451 1.00 0.00 C ATOM 614 O THR A 41 -7.445 -2.295 7.749 1.00 0.00 O ATOM 615 CB THR A 41 -9.197 -3.671 6.073 1.00 0.00 C ATOM 616 OG1 THR A 41 -8.362 -3.933 4.935 1.00 0.00 O ATOM 617 CG2 THR A 41 -10.556 -4.317 5.857 1.00 0.00 C ATOM 0 H THR A 41 -8.502 -2.054 4.359 1.00 0.00 H new ATOM 0 HA THR A 41 -10.382 -1.907 6.482 1.00 0.00 H new ATOM 0 HB THR A 41 -8.746 -4.093 6.971 1.00 0.00 H new ATOM 0 HG1 THR A 41 -8.269 -4.901 4.814 1.00 0.00 H new ATOM 0 HG21 THR A 41 -10.431 -5.391 5.722 1.00 0.00 H new ATOM 0 HG22 THR A 41 -11.189 -4.131 6.725 1.00 0.00 H new ATOM 0 HG23 THR A 41 -11.024 -3.892 4.969 1.00 0.00 H new ATOM 625 N THR A 42 -8.936 -0.655 8.125 1.00 0.00 N ATOM 626 CA THR A 42 -8.200 -0.099 9.248 1.00 0.00 C ATOM 627 C THR A 42 -9.131 0.210 10.412 1.00 0.00 C ATOM 628 O THR A 42 -9.841 1.216 10.401 1.00 0.00 O ATOM 629 CB THR A 42 -7.448 1.183 8.844 1.00 0.00 C ATOM 630 OG1 THR A 42 -7.543 1.381 7.425 1.00 0.00 O ATOM 631 CG2 THR A 42 -5.986 1.103 9.250 1.00 0.00 C ATOM 0 H THR A 42 -9.808 -0.171 7.912 1.00 0.00 H new ATOM 0 HA THR A 42 -7.475 -0.851 9.559 1.00 0.00 H new ATOM 0 HB THR A 42 -7.908 2.025 9.361 1.00 0.00 H new ATOM 0 HG1 THR A 42 -8.407 1.789 7.209 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.476 2.020 8.954 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.915 0.980 10.331 1.00 0.00 H new ATOM 0 HG23 THR A 42 -5.517 0.251 8.757 1.00 0.00 H new ATOM 639 N GLY A 43 -9.132 -0.660 11.411 1.00 0.00 N ATOM 640 CA GLY A 43 -9.985 -0.455 12.566 1.00 0.00 C ATOM 641 C GLY A 43 -9.251 -0.631 13.883 1.00 0.00 C ATOM 642 O GLY A 43 -9.510 -1.588 14.612 1.00 0.00 O ATOM 0 H GLY A 43 -8.559 -1.503 11.444 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -10.410 0.548 12.524 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -10.819 -1.156 12.524 1.00 0.00 H new ATOM 646 N PRO A 44 -8.318 0.277 14.216 1.00 0.00 N ATOM 647 CA PRO A 44 -7.599 0.238 15.482 1.00 0.00 C ATOM 648 C PRO A 44 -8.327 1.028 16.567 1.00 0.00 C ATOM 649 O PRO A 44 -9.421 1.550 16.336 1.00 0.00 O ATOM 650 CB PRO A 44 -6.275 0.903 15.124 1.00 0.00 C ATOM 651 CG PRO A 44 -6.617 1.902 14.065 1.00 0.00 C ATOM 652 CD PRO A 44 -7.884 1.420 13.390 1.00 0.00 C ATOM 0 HA PRO A 44 -7.494 -0.769 15.886 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.829 1.386 15.993 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.553 0.173 14.759 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -6.765 2.890 14.501 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -5.806 1.991 13.343 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -8.643 2.202 13.361 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.697 1.119 12.359 1.00 0.00 H new ATOM 660 N ILE A 45 -7.732 1.110 17.744 1.00 0.00 N ATOM 661 CA ILE A 45 -8.300 1.904 18.822 1.00 0.00 C ATOM 662 C ILE A 45 -7.350 3.021 19.210 1.00 0.00 C ATOM 663 O ILE A 45 -6.126 2.786 19.210 1.00 0.00 O ATOM 664 CB ILE A 45 -8.628 1.054 20.068 1.00 0.00 C ATOM 665 CG1 ILE A 45 -7.672 -0.135 20.190 1.00 0.00 C ATOM 666 CG2 ILE A 45 -10.068 0.577 20.011 1.00 0.00 C ATOM 667 CD1 ILE A 45 -7.188 -0.382 21.604 1.00 0.00 C ATOM 668 OXT ILE A 45 -7.829 4.135 19.496 1.00 0.00 O ATOM 0 H ILE A 45 -6.858 0.639 17.978 1.00 0.00 H new ATOM 0 HA ILE A 45 -9.234 2.322 18.448 1.00 0.00 H new ATOM 0 HB ILE A 45 -8.499 1.678 20.952 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -8.172 -1.032 19.824 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -6.810 0.035 19.544 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -10.288 -0.022 20.895 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -10.736 1.438 19.980 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -10.216 -0.029 19.117 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -6.515 -1.239 21.614 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -6.659 0.499 21.967 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -8.042 -0.584 22.251 1.00 0.00 H new TER 679 ILE A 45 HETATM 680 ZN ZN A 46 -4.763 -4.806 -1.639 1.00 0.00 ZN