USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 NoAdj-H: A 122 HIS HE2 : A 122 HIS NE2 : A 1 ZNZN :(H bumps) USER MOD NoAdj-H: A 126 HIS HE2 : A 126 HIS NE2 : A 1 ZNZN :(H bumps) USER MOD Single : A 103 SER OG : rot 180:sc= 0 USER MOD Single : A 110 THR OG1 : rot -65:sc= -0.321! USER MOD Single : A 116 GLN :FLIP amide:sc= -0.992 F(o=-1.5,f=-0.99) USER MOD Single : A 118 HIS : no HE2:sc= -1.64! C(o=-1.6!,f=-2.8!) USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 TYR OH : rot 15:sc=-0.000216 USER MOD Single : A 125 SER OG : rot -74:sc= 0.749 USER MOD Single : A 127 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 128 ASN : amide:sc= -1.3 K(o=-1.3,f=-2!) USER MOD Single : A 130 LYS NZ :NH3+ -153:sc= -0.0283 (180deg=-0.346) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 102 -0.152 -0.674 -1.974 1.00 0.00 N ATOM 2 CA ARG A 102 0.969 -0.889 -1.077 1.00 0.00 C ATOM 3 C ARG A 102 1.450 -2.339 -1.166 1.00 0.00 C ATOM 4 O ARG A 102 0.764 -3.191 -1.727 1.00 0.00 O ATOM 5 CB ARG A 102 0.586 -0.575 0.371 1.00 0.00 C ATOM 6 CG ARG A 102 1.827 -0.303 1.222 1.00 0.00 C ATOM 7 CD ARG A 102 1.524 0.708 2.329 1.00 0.00 C ATOM 8 NE ARG A 102 2.787 1.217 2.909 1.00 0.00 N ATOM 9 CZ ARG A 102 3.603 0.490 3.684 1.00 0.00 C ATOM 10 NH1 ARG A 102 4.170 -0.623 3.202 1.00 0.00 N ATOM 11 NH2 ARG A 102 3.851 0.877 4.944 1.00 0.00 N ATOM 0 HA ARG A 102 1.770 -0.216 -1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 102 -0.073 0.293 0.396 1.00 0.00 H new ATOM 0 HB3 ARG A 102 0.028 -1.411 0.792 1.00 0.00 H new ATOM 0 HG2 ARG A 102 2.181 -1.235 1.663 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.630 0.075 0.589 1.00 0.00 H new ATOM 0 HD2 ARG A 102 0.939 1.535 1.927 1.00 0.00 H new ATOM 0 HD3 ARG A 102 0.920 0.239 3.106 1.00 0.00 H new ATOM 0 HE ARG A 102 3.053 2.181 2.706 1.00 0.00 H new ATOM 0 HH11 ARG A 102 3.981 -0.918 2.244 1.00 0.00 H new ATOM 0 HH12 ARG A 102 4.791 -1.176 3.793 1.00 0.00 H new ATOM 0 HH21 ARG A 102 3.418 1.724 5.312 1.00 0.00 H new ATOM 0 HH22 ARG A 102 4.472 0.324 5.534 1.00 0.00 H new ATOM 25 N SER A 103 2.627 -2.575 -0.604 1.00 0.00 N ATOM 26 CA SER A 103 3.207 -3.907 -0.613 1.00 0.00 C ATOM 27 C SER A 103 2.275 -4.888 0.100 1.00 0.00 C ATOM 28 O SER A 103 1.899 -4.669 1.250 1.00 0.00 O ATOM 29 CB SER A 103 4.587 -3.910 0.047 1.00 0.00 C ATOM 30 OG SER A 103 5.638 -3.981 -0.913 1.00 0.00 O ATOM 0 H SER A 103 3.194 -1.866 -0.140 1.00 0.00 H new ATOM 0 HA SER A 103 3.329 -4.221 -1.650 1.00 0.00 H new ATOM 0 HB2 SER A 103 4.704 -3.007 0.647 1.00 0.00 H new ATOM 0 HB3 SER A 103 4.661 -4.757 0.729 1.00 0.00 H new ATOM 0 HG SER A 103 6.503 -3.979 -0.452 1.00 0.00 H new ATOM 36 N PHE A 104 1.929 -5.951 -0.613 1.00 0.00 N ATOM 37 CA PHE A 104 1.049 -6.967 -0.062 1.00 0.00 C ATOM 38 C PHE A 104 1.012 -6.892 1.465 1.00 0.00 C ATOM 39 O PHE A 104 2.056 -6.829 2.112 1.00 0.00 O ATOM 40 CB PHE A 104 1.616 -8.325 -0.482 1.00 0.00 C ATOM 41 CG PHE A 104 2.075 -8.385 -1.939 1.00 0.00 C ATOM 42 CD1 PHE A 104 1.179 -8.664 -2.924 1.00 0.00 C ATOM 43 CD2 PHE A 104 3.379 -8.159 -2.251 1.00 0.00 C ATOM 44 CE1 PHE A 104 1.605 -8.719 -4.277 1.00 0.00 C ATOM 45 CE2 PHE A 104 3.806 -8.214 -3.605 1.00 0.00 C ATOM 46 CZ PHE A 104 2.909 -8.493 -4.590 1.00 0.00 C ATOM 0 H PHE A 104 2.242 -6.130 -1.567 1.00 0.00 H new ATOM 0 HA PHE A 104 0.034 -6.819 -0.430 1.00 0.00 H new ATOM 0 HB2 PHE A 104 2.459 -8.570 0.164 1.00 0.00 H new ATOM 0 HB3 PHE A 104 0.857 -9.090 -0.319 1.00 0.00 H new ATOM 0 HD1 PHE A 104 0.143 -8.844 -2.676 1.00 0.00 H new ATOM 0 HD2 PHE A 104 4.090 -7.938 -1.469 1.00 0.00 H new ATOM 0 HE1 PHE A 104 0.893 -8.940 -5.058 1.00 0.00 H new ATOM 0 HE2 PHE A 104 4.842 -8.035 -3.853 1.00 0.00 H new ATOM 0 HZ PHE A 104 3.233 -8.535 -5.620 1.00 0.00 H new ATOM 56 N VAL A 105 -0.203 -6.901 1.997 1.00 0.00 N ATOM 57 CA VAL A 105 -0.388 -6.835 3.436 1.00 0.00 C ATOM 58 C VAL A 105 -1.449 -7.855 3.856 1.00 0.00 C ATOM 59 O VAL A 105 -2.599 -7.773 3.427 1.00 0.00 O ATOM 60 CB VAL A 105 -0.737 -5.405 3.853 1.00 0.00 C ATOM 61 CG1 VAL A 105 -0.613 -5.231 5.369 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.136 -4.390 3.112 1.00 0.00 C ATOM 0 H VAL A 105 -1.067 -6.953 1.457 1.00 0.00 H new ATOM 0 HA VAL A 105 0.536 -7.094 3.953 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.775 -5.219 3.578 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -0.866 -4.206 5.640 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -1.294 -5.918 5.871 1.00 0.00 H new ATOM 0 HG13 VAL A 105 0.410 -5.445 5.677 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.132 -3.381 3.426 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.185 -4.575 3.343 1.00 0.00 H new ATOM 0 HG23 VAL A 105 -0.022 -4.489 2.038 1.00 0.00 H new ATOM 72 N CYS A 106 -1.025 -8.794 4.689 1.00 0.00 N ATOM 73 CA CYS A 106 -1.923 -9.829 5.172 1.00 0.00 C ATOM 74 C CYS A 106 -3.101 -9.152 5.875 1.00 0.00 C ATOM 75 O CYS A 106 -3.076 -8.957 7.090 1.00 0.00 O ATOM 76 CB CYS A 106 -1.205 -10.819 6.089 1.00 0.00 C ATOM 77 SG CYS A 106 -2.261 -12.286 6.376 1.00 0.00 S ATOM 0 H CYS A 106 -0.070 -8.860 5.042 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.291 -10.416 4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.260 -11.124 5.640 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.967 -10.341 7.039 1.00 0.00 H new ATOM 82 N GLU A 107 -4.107 -8.811 5.081 1.00 0.00 N ATOM 83 CA GLU A 107 -5.292 -8.160 5.613 1.00 0.00 C ATOM 84 C GLU A 107 -5.747 -8.853 6.898 1.00 0.00 C ATOM 85 O GLU A 107 -6.449 -8.257 7.715 1.00 0.00 O ATOM 86 CB GLU A 107 -6.416 -8.136 4.576 1.00 0.00 C ATOM 87 CG GLU A 107 -6.305 -9.326 3.620 1.00 0.00 C ATOM 88 CD GLU A 107 -5.925 -10.601 4.374 1.00 0.00 C ATOM 89 OE1 GLU A 107 -6.795 -11.100 5.120 1.00 0.00 O ATOM 90 OE2 GLU A 107 -4.774 -11.050 4.186 1.00 0.00 O ATOM 0 H GLU A 107 -4.125 -8.974 4.074 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.039 -7.127 5.851 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -7.382 -8.159 5.081 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -6.374 -7.205 4.010 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -7.254 -9.473 3.105 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -5.557 -9.115 2.856 1.00 0.00 H new ATOM 97 N VAL A 108 -5.330 -10.103 7.039 1.00 0.00 N ATOM 98 CA VAL A 108 -5.686 -10.884 8.212 1.00 0.00 C ATOM 99 C VAL A 108 -5.026 -10.269 9.448 1.00 0.00 C ATOM 100 O VAL A 108 -5.700 -9.654 10.273 1.00 0.00 O ATOM 101 CB VAL A 108 -5.306 -12.351 7.999 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.436 -13.145 9.300 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.145 -12.979 6.885 1.00 0.00 C ATOM 0 H VAL A 108 -4.749 -10.594 6.360 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.764 -10.861 8.373 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.261 -12.385 7.689 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -5.160 -14.184 9.121 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.774 -12.719 10.054 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.466 -13.099 9.653 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.855 -14.021 6.754 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.201 -12.927 7.151 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.978 -12.437 5.954 1.00 0.00 H new ATOM 113 N CYS A 109 -3.718 -10.456 9.537 1.00 0.00 N ATOM 114 CA CYS A 109 -2.961 -9.927 10.659 1.00 0.00 C ATOM 115 C CYS A 109 -2.500 -8.512 10.304 1.00 0.00 C ATOM 116 O CYS A 109 -2.102 -7.747 11.179 1.00 0.00 O ATOM 117 CB CYS A 109 -1.785 -10.834 11.026 1.00 0.00 C ATOM 118 SG CYS A 109 -0.583 -10.890 9.646 1.00 0.00 S ATOM 0 H CYS A 109 -3.163 -10.967 8.851 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.597 -9.890 11.544 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.298 -10.465 11.929 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.145 -11.839 11.247 1.00 0.00 H new ATOM 123 N THR A 110 -2.572 -8.207 9.016 1.00 0.00 N ATOM 124 CA THR A 110 -2.167 -6.897 8.533 1.00 0.00 C ATOM 125 C THR A 110 -0.641 -6.794 8.488 1.00 0.00 C ATOM 126 O THR A 110 -0.076 -5.754 8.826 1.00 0.00 O ATOM 127 CB THR A 110 -2.821 -5.842 9.427 1.00 0.00 C ATOM 128 OG1 THR A 110 -1.937 -5.730 10.538 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.134 -6.329 10.044 1.00 0.00 C ATOM 0 H THR A 110 -2.905 -8.844 8.292 1.00 0.00 H new ATOM 0 HA THR A 110 -2.503 -6.731 7.509 1.00 0.00 H new ATOM 0 HB THR A 110 -3.006 -4.939 8.845 1.00 0.00 H new ATOM 0 HG1 THR A 110 -1.921 -6.577 11.030 1.00 0.00 H new ATOM 0 HG21 THR A 110 -4.556 -5.542 10.669 1.00 0.00 H new ATOM 0 HG22 THR A 110 -4.838 -6.579 9.250 1.00 0.00 H new ATOM 0 HG23 THR A 110 -3.944 -7.213 10.653 1.00 0.00 H new ATOM 137 N ARG A 111 -0.018 -7.885 8.068 1.00 0.00 N ATOM 138 CA ARG A 111 1.431 -7.930 7.975 1.00 0.00 C ATOM 139 C ARG A 111 1.879 -7.652 6.538 1.00 0.00 C ATOM 140 O ARG A 111 1.340 -8.227 5.594 1.00 0.00 O ATOM 141 CB ARG A 111 1.970 -9.292 8.415 1.00 0.00 C ATOM 142 CG ARG A 111 2.242 -9.314 9.920 1.00 0.00 C ATOM 143 CD ARG A 111 3.332 -10.332 10.266 1.00 0.00 C ATOM 144 NE ARG A 111 4.662 -9.684 10.222 1.00 0.00 N ATOM 145 CZ ARG A 111 5.206 -9.017 11.248 1.00 0.00 C ATOM 146 NH1 ARG A 111 5.085 -9.492 12.496 1.00 0.00 N ATOM 147 NH2 ARG A 111 5.872 -7.876 11.027 1.00 0.00 N ATOM 0 H ARG A 111 -0.490 -8.745 7.788 1.00 0.00 H new ATOM 0 HA ARG A 111 1.830 -7.163 8.639 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.251 -10.071 8.160 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.889 -9.516 7.873 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.547 -8.322 10.252 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.325 -9.561 10.455 1.00 0.00 H new ATOM 0 HD2 ARG A 111 3.153 -10.746 11.258 1.00 0.00 H new ATOM 0 HD3 ARG A 111 3.300 -11.164 9.563 1.00 0.00 H new ATOM 0 HE ARG A 111 5.198 -9.750 9.356 1.00 0.00 H new ATOM 0 HH11 ARG A 111 4.579 -10.361 12.664 1.00 0.00 H new ATOM 0 HH12 ARG A 111 5.499 -8.984 13.277 1.00 0.00 H new ATOM 0 HH21 ARG A 111 5.965 -7.515 10.077 1.00 0.00 H new ATOM 0 HH22 ARG A 111 6.286 -7.368 11.808 1.00 0.00 H new ATOM 161 N ALA A 112 2.861 -6.771 6.418 1.00 0.00 N ATOM 162 CA ALA A 112 3.387 -6.410 5.113 1.00 0.00 C ATOM 163 C ALA A 112 4.732 -7.109 4.898 1.00 0.00 C ATOM 164 O ALA A 112 5.476 -7.336 5.850 1.00 0.00 O ATOM 165 CB ALA A 112 3.499 -4.888 5.011 1.00 0.00 C ATOM 0 H ALA A 112 3.306 -6.296 7.203 1.00 0.00 H new ATOM 0 HA ALA A 112 2.713 -6.741 4.323 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.894 -4.617 4.032 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.513 -4.441 5.141 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.170 -4.520 5.787 1.00 0.00 H new ATOM 171 N PHE A 113 5.000 -7.432 3.642 1.00 0.00 N ATOM 172 CA PHE A 113 6.242 -8.100 3.291 1.00 0.00 C ATOM 173 C PHE A 113 6.818 -7.539 1.989 1.00 0.00 C ATOM 174 O PHE A 113 6.135 -6.813 1.266 1.00 0.00 O ATOM 175 CB PHE A 113 5.911 -9.581 3.091 1.00 0.00 C ATOM 176 CG PHE A 113 5.325 -10.260 4.331 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.147 -10.667 5.335 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.983 -10.456 4.428 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.604 -11.298 6.485 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.440 -11.087 5.578 1.00 0.00 C ATOM 181 CZ PHE A 113 4.261 -11.494 6.583 1.00 0.00 C ATOM 0 H PHE A 113 4.379 -7.244 2.855 1.00 0.00 H new ATOM 0 HA PHE A 113 6.981 -7.950 4.078 1.00 0.00 H new ATOM 0 HB2 PHE A 113 5.203 -9.677 2.268 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.817 -10.109 2.794 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.213 -10.510 5.258 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.331 -10.132 3.631 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.257 -11.622 7.282 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.374 -11.244 5.655 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.847 -11.972 7.458 1.00 0.00 H new ATOM 191 N ALA A 114 8.067 -7.895 1.730 1.00 0.00 N ATOM 192 CA ALA A 114 8.743 -7.436 0.528 1.00 0.00 C ATOM 193 C ALA A 114 8.437 -8.397 -0.623 1.00 0.00 C ATOM 194 O ALA A 114 8.544 -8.027 -1.790 1.00 0.00 O ATOM 195 CB ALA A 114 10.243 -7.312 0.801 1.00 0.00 C ATOM 0 H ALA A 114 8.629 -8.496 2.332 1.00 0.00 H new ATOM 0 HA ALA A 114 8.382 -6.449 0.238 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.750 -6.968 -0.101 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.408 -6.596 1.606 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.641 -8.284 1.092 1.00 0.00 H new ATOM 201 N ARG A 115 8.062 -9.613 -0.252 1.00 0.00 N ATOM 202 CA ARG A 115 7.741 -10.630 -1.238 1.00 0.00 C ATOM 203 C ARG A 115 6.313 -11.139 -1.031 1.00 0.00 C ATOM 204 O ARG A 115 5.780 -11.070 0.077 1.00 0.00 O ATOM 205 CB ARG A 115 8.712 -11.808 -1.151 1.00 0.00 C ATOM 206 CG ARG A 115 10.140 -11.325 -0.890 1.00 0.00 C ATOM 207 CD ARG A 115 11.143 -12.470 -1.042 1.00 0.00 C ATOM 208 NE ARG A 115 10.729 -13.363 -2.146 1.00 0.00 N ATOM 209 CZ ARG A 115 10.788 -13.032 -3.443 1.00 0.00 C ATOM 210 NH1 ARG A 115 11.774 -12.242 -3.889 1.00 0.00 N ATOM 211 NH2 ARG A 115 9.859 -13.490 -4.295 1.00 0.00 N ATOM 0 H ARG A 115 7.974 -9.916 0.718 1.00 0.00 H new ATOM 0 HA ARG A 115 7.828 -10.174 -2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.401 -12.482 -0.353 1.00 0.00 H new ATOM 0 HB3 ARG A 115 8.681 -12.378 -2.079 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.389 -10.524 -1.586 1.00 0.00 H new ATOM 0 HG3 ARG A 115 10.209 -10.908 0.115 1.00 0.00 H new ATOM 0 HD2 ARG A 115 12.137 -12.069 -1.241 1.00 0.00 H new ATOM 0 HD3 ARG A 115 11.207 -13.034 -0.112 1.00 0.00 H new ATOM 0 HE ARG A 115 10.376 -14.289 -1.905 1.00 0.00 H new ATOM 0 HH11 ARG A 115 12.480 -11.892 -3.241 1.00 0.00 H new ATOM 0 HH12 ARG A 115 11.819 -11.990 -4.876 1.00 0.00 H new ATOM 0 HH21 ARG A 115 9.107 -14.090 -3.956 1.00 0.00 H new ATOM 0 HH22 ARG A 115 9.904 -13.238 -5.282 1.00 0.00 H new ATOM 225 N GLN A 116 5.732 -11.636 -2.112 1.00 0.00 N ATOM 226 CA GLN A 116 4.376 -12.156 -2.063 1.00 0.00 C ATOM 227 C GLN A 116 4.358 -13.528 -1.385 1.00 0.00 C ATOM 228 O GLN A 116 3.493 -13.803 -0.555 1.00 0.00 O ATOM 229 CB GLN A 116 3.764 -12.227 -3.463 1.00 0.00 C ATOM 230 CG GLN A 116 4.377 -11.170 -4.384 1.00 0.00 C ATOM 231 CD GLN A 116 5.446 -11.786 -5.289 1.00 0.00 C ATOM 232 OE1 GLN A 116 5.002 -12.780 -6.053 1.00 0.00 O flip ATOM 233 NE2 GLN A 116 6.598 -11.385 -5.295 1.00 0.00 N flip ATOM 0 H GLN A 116 6.176 -11.690 -3.029 1.00 0.00 H new ATOM 0 HA GLN A 116 3.767 -11.472 -1.472 1.00 0.00 H new ATOM 0 HB2 GLN A 116 3.925 -13.219 -3.884 1.00 0.00 H new ATOM 0 HB3 GLN A 116 2.686 -12.079 -3.400 1.00 0.00 H new ATOM 0 HG2 GLN A 116 3.596 -10.717 -4.994 1.00 0.00 H new ATOM 0 HG3 GLN A 116 4.817 -10.372 -3.786 1.00 0.00 H new ATOM 0 HE21 GLN A 116 6.874 -10.617 -4.683 1.00 0.00 H new ATOM 0 HE22 GLN A 116 7.285 -11.818 -5.912 1.00 0.00 H new ATOM 242 N GLU A 117 5.323 -14.353 -1.765 1.00 0.00 N ATOM 243 CA GLU A 117 5.428 -15.689 -1.206 1.00 0.00 C ATOM 244 C GLU A 117 5.335 -15.634 0.320 1.00 0.00 C ATOM 245 O GLU A 117 4.696 -16.486 0.938 1.00 0.00 O ATOM 246 CB GLU A 117 6.724 -16.369 -1.652 1.00 0.00 C ATOM 247 CG GLU A 117 6.976 -16.144 -3.144 1.00 0.00 C ATOM 248 CD GLU A 117 5.659 -15.961 -3.901 1.00 0.00 C ATOM 249 OE1 GLU A 117 4.926 -16.966 -4.016 1.00 0.00 O ATOM 250 OE2 GLU A 117 5.416 -14.818 -4.348 1.00 0.00 O ATOM 0 H GLU A 117 6.039 -14.121 -2.453 1.00 0.00 H new ATOM 0 HA GLU A 117 4.596 -16.285 -1.580 1.00 0.00 H new ATOM 0 HB2 GLU A 117 7.562 -15.977 -1.075 1.00 0.00 H new ATOM 0 HB3 GLU A 117 6.667 -17.438 -1.446 1.00 0.00 H new ATOM 0 HG2 GLU A 117 7.604 -15.264 -3.282 1.00 0.00 H new ATOM 0 HG3 GLU A 117 7.522 -16.993 -3.556 1.00 0.00 H new ATOM 257 N HIS A 118 5.980 -14.624 0.885 1.00 0.00 N ATOM 258 CA HIS A 118 5.979 -14.447 2.328 1.00 0.00 C ATOM 259 C HIS A 118 4.537 -14.436 2.841 1.00 0.00 C ATOM 260 O HIS A 118 4.215 -15.123 3.809 1.00 0.00 O ATOM 261 CB HIS A 118 6.758 -13.191 2.721 1.00 0.00 C ATOM 262 CG HIS A 118 8.240 -13.275 2.444 1.00 0.00 C ATOM 263 ND1 HIS A 118 9.134 -12.296 2.841 1.00 0.00 N ATOM 264 CD2 HIS A 118 8.975 -14.233 1.807 1.00 0.00 C ATOM 265 CE1 HIS A 118 10.348 -12.657 2.454 1.00 0.00 C ATOM 266 NE2 HIS A 118 10.248 -13.856 1.813 1.00 0.00 N ATOM 0 H HIS A 118 6.507 -13.919 0.370 1.00 0.00 H new ATOM 0 HA HIS A 118 6.491 -15.284 2.802 1.00 0.00 H new ATOM 0 HB2 HIS A 118 6.346 -12.337 2.183 1.00 0.00 H new ATOM 0 HB3 HIS A 118 6.608 -13.000 3.784 1.00 0.00 H new ATOM 0 HD1 HIS A 118 8.898 -11.442 3.346 1.00 0.00 H new ATOM 0 HD2 HIS A 118 8.587 -15.142 1.372 1.00 0.00 H new ATOM 0 HE1 HIS A 118 11.258 -12.099 2.618 1.00 0.00 H new ATOM 275 N LEU A 119 3.709 -13.650 2.169 1.00 0.00 N ATOM 276 CA LEU A 119 2.310 -13.541 2.546 1.00 0.00 C ATOM 277 C LEU A 119 1.638 -14.907 2.395 1.00 0.00 C ATOM 278 O LEU A 119 1.179 -15.489 3.376 1.00 0.00 O ATOM 279 CB LEU A 119 1.627 -12.428 1.750 1.00 0.00 C ATOM 280 CG LEU A 119 0.113 -12.563 1.572 1.00 0.00 C ATOM 281 CD1 LEU A 119 -0.549 -13.060 2.858 1.00 0.00 C ATOM 282 CD2 LEU A 119 -0.501 -11.250 1.082 1.00 0.00 C ATOM 0 H LEU A 119 3.980 -13.083 1.366 1.00 0.00 H new ATOM 0 HA LEU A 119 2.218 -13.255 3.594 1.00 0.00 H new ATOM 0 HB2 LEU A 119 1.832 -11.478 2.243 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.086 -12.380 0.763 1.00 0.00 H new ATOM 0 HG LEU A 119 -0.074 -13.313 0.803 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.624 -13.147 2.704 1.00 0.00 H new ATOM 0 HD12 LEU A 119 -0.141 -14.035 3.124 1.00 0.00 H new ATOM 0 HD13 LEU A 119 -0.354 -12.353 3.664 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.578 -11.374 0.964 1.00 0.00 H new ATOM 0 HD22 LEU A 119 -0.304 -10.462 1.809 1.00 0.00 H new ATOM 0 HD23 LEU A 119 -0.060 -10.977 0.123 1.00 0.00 H new ATOM 294 N LYS A 120 1.602 -15.379 1.157 1.00 0.00 N ATOM 295 CA LYS A 120 0.993 -16.665 0.865 1.00 0.00 C ATOM 296 C LYS A 120 1.463 -17.694 1.895 1.00 0.00 C ATOM 297 O LYS A 120 0.653 -18.262 2.625 1.00 0.00 O ATOM 298 CB LYS A 120 1.273 -17.074 -0.583 1.00 0.00 C ATOM 299 CG LYS A 120 0.268 -18.124 -1.060 1.00 0.00 C ATOM 300 CD LYS A 120 -0.162 -19.035 0.092 1.00 0.00 C ATOM 301 CE LYS A 120 -1.128 -20.118 -0.395 1.00 0.00 C ATOM 302 NZ LYS A 120 -0.711 -21.446 0.105 1.00 0.00 N ATOM 0 H LYS A 120 1.985 -14.894 0.345 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.092 -16.600 0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 120 1.222 -16.197 -1.229 1.00 0.00 H new ATOM 0 HB3 LYS A 120 2.285 -17.471 -0.663 1.00 0.00 H new ATOM 0 HG2 LYS A 120 -0.606 -17.630 -1.483 1.00 0.00 H new ATOM 0 HG3 LYS A 120 0.712 -18.723 -1.855 1.00 0.00 H new ATOM 0 HD2 LYS A 120 0.716 -19.501 0.539 1.00 0.00 H new ATOM 0 HD3 LYS A 120 -0.639 -18.441 0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 120 -2.138 -19.894 -0.051 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -1.156 -20.125 -1.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -1.377 -22.169 -0.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 0.244 -21.664 -0.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -0.707 -21.440 1.145 1.00 0.00 H new ATOM 316 N ARG A 121 2.772 -17.901 1.922 1.00 0.00 N ATOM 317 CA ARG A 121 3.360 -18.851 2.851 1.00 0.00 C ATOM 318 C ARG A 121 2.926 -18.531 4.283 1.00 0.00 C ATOM 319 O ARG A 121 2.711 -19.437 5.086 1.00 0.00 O ATOM 320 CB ARG A 121 4.888 -18.825 2.771 1.00 0.00 C ATOM 321 CG ARG A 121 5.491 -20.092 3.381 1.00 0.00 C ATOM 322 CD ARG A 121 6.031 -19.820 4.787 1.00 0.00 C ATOM 323 NE ARG A 121 6.367 -21.097 5.456 1.00 0.00 N ATOM 324 CZ ARG A 121 7.065 -21.186 6.596 1.00 0.00 C ATOM 325 NH1 ARG A 121 8.094 -20.357 6.819 1.00 0.00 N ATOM 326 NH2 ARG A 121 6.734 -22.105 7.514 1.00 0.00 N ATOM 0 H ARG A 121 3.441 -17.427 1.316 1.00 0.00 H new ATOM 0 HA ARG A 121 3.009 -19.845 2.575 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.200 -18.734 1.730 1.00 0.00 H new ATOM 0 HB3 ARG A 121 5.268 -17.948 3.295 1.00 0.00 H new ATOM 0 HG2 ARG A 121 4.734 -20.875 3.423 1.00 0.00 H new ATOM 0 HG3 ARG A 121 6.295 -20.460 2.744 1.00 0.00 H new ATOM 0 HD2 ARG A 121 6.916 -19.186 4.729 1.00 0.00 H new ATOM 0 HD3 ARG A 121 5.288 -19.278 5.372 1.00 0.00 H new ATOM 0 HE ARG A 121 6.047 -21.963 5.022 1.00 0.00 H new ATOM 0 HH11 ARG A 121 8.346 -19.658 6.121 1.00 0.00 H new ATOM 0 HH12 ARG A 121 8.625 -20.425 7.687 1.00 0.00 H new ATOM 0 HH21 ARG A 121 5.951 -22.736 7.344 1.00 0.00 H new ATOM 0 HH22 ARG A 121 7.265 -22.173 8.382 1.00 0.00 H new ATOM 340 N HIS A 122 2.810 -17.240 4.558 1.00 0.00 N ATOM 341 CA HIS A 122 2.405 -16.790 5.879 1.00 0.00 C ATOM 342 C HIS A 122 0.973 -17.246 6.159 1.00 0.00 C ATOM 343 O HIS A 122 0.669 -17.713 7.256 1.00 0.00 O ATOM 344 CB HIS A 122 2.584 -15.277 6.016 1.00 0.00 C ATOM 345 CG HIS A 122 1.695 -14.645 7.060 1.00 0.00 C ATOM 346 ND1 HIS A 122 1.998 -14.656 8.410 1.00 0.00 N ATOM 347 CD2 HIS A 122 0.508 -13.983 6.937 1.00 0.00 C ATOM 348 CE1 HIS A 122 1.031 -14.028 9.062 1.00 0.00 C ATOM 349 NE2 HIS A 122 0.109 -13.612 8.148 1.00 0.00 N ATOM 0 H HIS A 122 2.989 -16.491 3.889 1.00 0.00 H new ATOM 0 HA HIS A 122 3.047 -17.242 6.635 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.624 -15.066 6.263 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.384 -14.809 5.052 1.00 0.00 H new ATOM 0 HD1 HIS A 122 2.826 -15.077 8.832 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.017 -13.793 6.013 1.00 0.00 H new ATOM 0 HE1 HIS A 122 0.982 -13.873 10.130 1.00 0.00 H new ATOM 357 N TYR A 123 0.129 -17.095 5.149 1.00 0.00 N ATOM 358 CA TYR A 123 -1.265 -17.484 5.273 1.00 0.00 C ATOM 359 C TYR A 123 -1.389 -18.939 5.730 1.00 0.00 C ATOM 360 O TYR A 123 -2.325 -19.292 6.447 1.00 0.00 O ATOM 361 CB TYR A 123 -1.867 -17.349 3.872 1.00 0.00 C ATOM 362 CG TYR A 123 -3.005 -16.331 3.779 1.00 0.00 C ATOM 363 CD1 TYR A 123 -4.200 -16.571 4.429 1.00 0.00 C ATOM 364 CD2 TYR A 123 -2.838 -15.174 3.048 1.00 0.00 C ATOM 365 CE1 TYR A 123 -5.271 -15.612 4.341 1.00 0.00 C ATOM 366 CE2 TYR A 123 -3.908 -14.215 2.961 1.00 0.00 C ATOM 367 CZ TYR A 123 -5.073 -14.482 3.612 1.00 0.00 C ATOM 368 OH TYR A 123 -6.084 -13.576 3.529 1.00 0.00 O ATOM 0 H TYR A 123 0.384 -16.708 4.240 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.774 -16.861 6.008 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.079 -17.062 3.175 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.237 -18.323 3.551 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.331 -17.477 5.003 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.903 -14.987 2.540 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.211 -15.787 4.843 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.789 -13.305 2.392 1.00 0.00 H new ATOM 0 HH TYR A 123 -6.753 -13.769 4.218 1.00 0.00 H new ATOM 378 N ARG A 124 -0.431 -19.746 5.297 1.00 0.00 N ATOM 379 CA ARG A 124 -0.421 -21.155 5.652 1.00 0.00 C ATOM 380 C ARG A 124 -0.932 -21.344 7.083 1.00 0.00 C ATOM 381 O ARG A 124 -1.485 -22.392 7.414 1.00 0.00 O ATOM 382 CB ARG A 124 0.987 -21.742 5.539 1.00 0.00 C ATOM 383 CG ARG A 124 1.698 -21.727 6.893 1.00 0.00 C ATOM 384 CD ARG A 124 1.915 -20.293 7.383 1.00 0.00 C ATOM 385 NE ARG A 124 3.363 -19.990 7.434 1.00 0.00 N ATOM 386 CZ ARG A 124 4.043 -19.763 8.565 1.00 0.00 C ATOM 387 NH1 ARG A 124 4.129 -18.521 9.060 1.00 0.00 N ATOM 388 NH2 ARG A 124 4.639 -20.781 9.203 1.00 0.00 N ATOM 0 H ARG A 124 0.344 -19.451 4.703 1.00 0.00 H new ATOM 0 HA ARG A 124 -1.076 -21.678 4.955 1.00 0.00 H new ATOM 0 HB2 ARG A 124 0.930 -22.765 5.166 1.00 0.00 H new ATOM 0 HB3 ARG A 124 1.566 -21.170 4.814 1.00 0.00 H new ATOM 0 HG2 ARG A 124 1.107 -22.279 7.624 1.00 0.00 H new ATOM 0 HG3 ARG A 124 2.658 -22.236 6.809 1.00 0.00 H new ATOM 0 HD2 ARG A 124 1.411 -19.592 6.717 1.00 0.00 H new ATOM 0 HD3 ARG A 124 1.473 -20.167 8.372 1.00 0.00 H new ATOM 0 HE ARG A 124 3.875 -19.952 6.553 1.00 0.00 H new ATOM 0 HH11 ARG A 124 3.676 -17.746 8.575 1.00 0.00 H new ATOM 0 HH12 ARG A 124 4.647 -18.350 9.922 1.00 0.00 H new ATOM 0 HH21 ARG A 124 4.574 -21.727 8.827 1.00 0.00 H new ATOM 0 HH22 ARG A 124 5.157 -20.609 10.065 1.00 0.00 H new ATOM 402 N SER A 125 -0.727 -20.315 7.891 1.00 0.00 N ATOM 403 CA SER A 125 -1.159 -20.356 9.278 1.00 0.00 C ATOM 404 C SER A 125 -2.659 -20.063 9.367 1.00 0.00 C ATOM 405 O SER A 125 -3.414 -20.845 9.943 1.00 0.00 O ATOM 406 CB SER A 125 -0.373 -19.358 10.130 1.00 0.00 C ATOM 407 OG SER A 125 -0.181 -18.117 9.457 1.00 0.00 O ATOM 0 H SER A 125 -0.268 -19.448 7.612 1.00 0.00 H new ATOM 0 HA SER A 125 -0.966 -21.356 9.667 1.00 0.00 H new ATOM 0 HB2 SER A 125 -0.903 -19.184 11.067 1.00 0.00 H new ATOM 0 HB3 SER A 125 0.596 -19.785 10.387 1.00 0.00 H new ATOM 0 HG SER A 125 0.494 -18.226 8.755 1.00 0.00 H new ATOM 413 N HIS A 126 -3.045 -18.936 8.788 1.00 0.00 N ATOM 414 CA HIS A 126 -4.440 -18.531 8.795 1.00 0.00 C ATOM 415 C HIS A 126 -5.306 -19.664 8.241 1.00 0.00 C ATOM 416 O HIS A 126 -6.517 -19.688 8.457 1.00 0.00 O ATOM 417 CB HIS A 126 -4.628 -17.216 8.037 1.00 0.00 C ATOM 418 CG HIS A 126 -3.830 -16.064 8.598 1.00 0.00 C ATOM 419 ND1 HIS A 126 -3.631 -15.880 9.956 1.00 0.00 N ATOM 420 CD2 HIS A 126 -3.182 -15.039 7.973 1.00 0.00 C ATOM 421 CE1 HIS A 126 -2.898 -14.790 10.128 1.00 0.00 C ATOM 422 NE2 HIS A 126 -2.621 -14.271 8.898 1.00 0.00 N ATOM 0 H HIS A 126 -2.416 -18.290 8.311 1.00 0.00 H new ATOM 0 HA HIS A 126 -4.762 -18.342 9.819 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.347 -17.366 6.995 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.685 -16.951 8.047 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.988 -16.482 10.698 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -3.134 -14.880 6.906 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.576 -14.384 11.076 1.00 0.00 H new ATOM 430 N THR A 127 -4.652 -20.576 7.537 1.00 0.00 N ATOM 431 CA THR A 127 -5.347 -21.709 6.951 1.00 0.00 C ATOM 432 C THR A 127 -4.421 -22.925 6.882 1.00 0.00 C ATOM 433 O THR A 127 -3.644 -23.171 7.804 1.00 0.00 O ATOM 434 CB THR A 127 -5.886 -21.278 5.585 1.00 0.00 C ATOM 435 OG1 THR A 127 -6.777 -22.327 5.216 1.00 0.00 O ATOM 436 CG2 THR A 127 -4.810 -21.303 4.496 1.00 0.00 C ATOM 0 H THR A 127 -3.648 -20.553 7.359 1.00 0.00 H new ATOM 0 HA THR A 127 -6.191 -22.017 7.568 1.00 0.00 H new ATOM 0 HB THR A 127 -6.303 -20.274 5.660 1.00 0.00 H new ATOM 0 HG1 THR A 127 -7.173 -22.128 4.342 1.00 0.00 H new ATOM 0 HG21 THR A 127 -5.245 -20.989 3.547 1.00 0.00 H new ATOM 0 HG22 THR A 127 -4.002 -20.624 4.767 1.00 0.00 H new ATOM 0 HG23 THR A 127 -4.416 -22.314 4.397 1.00 0.00 H new ATOM 444 N ASN A 128 -4.536 -23.655 5.783 1.00 0.00 N ATOM 445 CA ASN A 128 -3.719 -24.840 5.581 1.00 0.00 C ATOM 446 C ASN A 128 -3.302 -24.923 4.112 1.00 0.00 C ATOM 447 O ASN A 128 -3.952 -24.342 3.245 1.00 0.00 O ATOM 448 CB ASN A 128 -4.498 -26.111 5.926 1.00 0.00 C ATOM 449 CG ASN A 128 -5.589 -25.822 6.958 1.00 0.00 C ATOM 450 OD1 ASN A 128 -5.347 -25.270 8.018 1.00 0.00 O ATOM 451 ND2 ASN A 128 -6.802 -26.226 6.590 1.00 0.00 N ATOM 0 H ASN A 128 -5.183 -23.449 5.022 1.00 0.00 H new ATOM 0 HA ASN A 128 -2.848 -24.764 6.231 1.00 0.00 H new ATOM 0 HB2 ASN A 128 -4.947 -26.523 5.022 1.00 0.00 H new ATOM 0 HB3 ASN A 128 -3.815 -26.866 6.315 1.00 0.00 H new ATOM 0 HD21 ASN A 128 -7.598 -26.079 7.210 1.00 0.00 H new ATOM 0 HD22 ASN A 128 -6.936 -26.682 5.688 1.00 0.00 H new ATOM 458 N GLU A 129 -2.221 -25.653 3.877 1.00 0.00 N ATOM 459 CA GLU A 129 -1.710 -25.821 2.527 1.00 0.00 C ATOM 460 C GLU A 129 -2.807 -26.359 1.607 1.00 0.00 C ATOM 461 O GLU A 129 -3.553 -27.261 1.988 1.00 0.00 O ATOM 462 CB GLU A 129 -0.485 -26.736 2.515 1.00 0.00 C ATOM 463 CG GLU A 129 0.793 -25.946 2.804 1.00 0.00 C ATOM 464 CD GLU A 129 0.533 -24.837 3.824 1.00 0.00 C ATOM 465 OE1 GLU A 129 0.174 -23.727 3.376 1.00 0.00 O ATOM 466 OE2 GLU A 129 0.701 -25.124 5.029 1.00 0.00 O ATOM 0 H GLU A 129 -1.685 -26.135 4.599 1.00 0.00 H new ATOM 0 HA GLU A 129 -1.397 -24.846 2.154 1.00 0.00 H new ATOM 0 HB2 GLU A 129 -0.607 -27.522 3.260 1.00 0.00 H new ATOM 0 HB3 GLU A 129 -0.402 -27.226 1.545 1.00 0.00 H new ATOM 0 HG2 GLU A 129 1.563 -26.619 3.181 1.00 0.00 H new ATOM 0 HG3 GLU A 129 1.174 -25.512 1.879 1.00 0.00 H new ATOM 473 N LYS A 130 -2.871 -25.785 0.416 1.00 0.00 N ATOM 474 CA LYS A 130 -3.865 -26.196 -0.561 1.00 0.00 C ATOM 475 C LYS A 130 -3.411 -25.765 -1.958 1.00 0.00 C ATOM 476 O LYS A 130 -3.150 -24.586 -2.193 1.00 0.00 O ATOM 477 CB LYS A 130 -5.248 -25.668 -0.174 1.00 0.00 C ATOM 478 CG LYS A 130 -5.216 -24.152 0.038 1.00 0.00 C ATOM 479 CD LYS A 130 -6.190 -23.733 1.141 1.00 0.00 C ATOM 480 CE LYS A 130 -7.256 -22.780 0.598 1.00 0.00 C ATOM 481 NZ LYS A 130 -6.631 -21.536 0.095 1.00 0.00 N ATOM 0 H LYS A 130 -2.250 -25.038 0.104 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.957 -27.282 -0.576 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -5.967 -25.915 -0.955 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -5.587 -26.159 0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -4.206 -23.839 0.302 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -5.474 -23.645 -0.892 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -6.668 -24.617 1.564 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -5.643 -23.249 1.950 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -7.811 -23.265 -0.205 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -7.973 -22.542 1.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -7.313 -20.754 0.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -5.792 -21.313 0.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -6.348 -21.666 -0.897 1.00 0.00 H new TER 495 LYS A 130 HETATM 496 ZN ZN A 1 -1.571 -12.629 8.546 1.00 0.00 ZN