USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 240 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 56:sc= 0.883 USER MOD Single : A 110 THR OG1 : rot -27:sc= 0.504 USER MOD Single : A 116 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.29) USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 TYR OH : rot 180:sc= 0 USER MOD Single : A 125 SER OG : rot -81:sc= 1 USER MOD Single : A 127 THR OG1 : rot 180:sc= -0.149 USER MOD Single : A 128 ASN : amide:sc= -0.0532 K(o=-0.053,f=-1.9!) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 102 -0.407 0.202 -3.534 1.00 0.00 N ATOM 2 CA ARG A 102 -0.576 -1.222 -3.304 1.00 0.00 C ATOM 3 C ARG A 102 0.592 -1.768 -2.478 1.00 0.00 C ATOM 4 O ARG A 102 1.612 -1.099 -2.322 1.00 0.00 O ATOM 5 CB ARG A 102 -0.658 -1.988 -4.626 1.00 0.00 C ATOM 6 CG ARG A 102 -1.432 -1.188 -5.676 1.00 0.00 C ATOM 7 CD ARG A 102 -2.886 -0.980 -5.244 1.00 0.00 C ATOM 8 NE ARG A 102 -3.338 0.376 -5.630 1.00 0.00 N ATOM 9 CZ ARG A 102 -3.891 1.252 -4.780 1.00 0.00 C ATOM 10 NH1 ARG A 102 -3.134 1.852 -3.851 1.00 0.00 N ATOM 11 NH2 ARG A 102 -5.199 1.529 -4.859 1.00 0.00 N ATOM 0 HA ARG A 102 -1.509 -1.361 -2.758 1.00 0.00 H new ATOM 0 HB2 ARG A 102 0.347 -2.198 -4.992 1.00 0.00 H new ATOM 0 HB3 ARG A 102 -1.146 -2.949 -4.464 1.00 0.00 H new ATOM 0 HG2 ARG A 102 -0.952 -0.221 -5.829 1.00 0.00 H new ATOM 0 HG3 ARG A 102 -1.404 -1.712 -6.631 1.00 0.00 H new ATOM 0 HD2 ARG A 102 -3.524 -1.731 -5.710 1.00 0.00 H new ATOM 0 HD3 ARG A 102 -2.976 -1.109 -4.165 1.00 0.00 H new ATOM 0 HE ARG A 102 -3.221 0.661 -6.602 1.00 0.00 H new ATOM 0 HH11 ARG A 102 -2.138 1.642 -3.791 1.00 0.00 H new ATOM 0 HH12 ARG A 102 -3.554 2.519 -3.204 1.00 0.00 H new ATOM 0 HH21 ARG A 102 -5.775 1.073 -5.567 1.00 0.00 H new ATOM 0 HH22 ARG A 102 -5.619 2.196 -4.212 1.00 0.00 H new ATOM 25 N SER A 103 0.402 -2.977 -1.972 1.00 0.00 N ATOM 26 CA SER A 103 1.425 -3.621 -1.167 1.00 0.00 C ATOM 27 C SER A 103 0.955 -5.011 -0.733 1.00 0.00 C ATOM 28 O SER A 103 -0.234 -5.319 -0.810 1.00 0.00 O ATOM 29 CB SER A 103 1.776 -2.773 0.059 1.00 0.00 C ATOM 30 OG SER A 103 2.952 -1.996 -0.149 1.00 0.00 O ATOM 0 H SER A 103 -0.446 -3.528 -2.104 1.00 0.00 H new ATOM 0 HA SER A 103 2.324 -3.723 -1.776 1.00 0.00 H new ATOM 0 HB2 SER A 103 0.942 -2.112 0.294 1.00 0.00 H new ATOM 0 HB3 SER A 103 1.919 -3.424 0.921 1.00 0.00 H new ATOM 0 HG SER A 103 2.841 -1.443 -0.950 1.00 0.00 H new ATOM 36 N PHE A 104 1.910 -5.811 -0.286 1.00 0.00 N ATOM 37 CA PHE A 104 1.608 -7.161 0.161 1.00 0.00 C ATOM 38 C PHE A 104 1.379 -7.200 1.672 1.00 0.00 C ATOM 39 O PHE A 104 2.293 -7.514 2.434 1.00 0.00 O ATOM 40 CB PHE A 104 2.821 -8.027 -0.183 1.00 0.00 C ATOM 41 CG PHE A 104 3.343 -7.832 -1.607 1.00 0.00 C ATOM 42 CD1 PHE A 104 2.530 -8.079 -2.670 1.00 0.00 C ATOM 43 CD2 PHE A 104 4.620 -7.411 -1.813 1.00 0.00 C ATOM 44 CE1 PHE A 104 3.013 -7.898 -3.992 1.00 0.00 C ATOM 45 CE2 PHE A 104 5.104 -7.230 -3.135 1.00 0.00 C ATOM 46 CZ PHE A 104 4.290 -7.477 -4.198 1.00 0.00 C ATOM 0 H PHE A 104 2.894 -5.551 -0.223 1.00 0.00 H new ATOM 0 HA PHE A 104 0.701 -7.520 -0.325 1.00 0.00 H new ATOM 0 HB2 PHE A 104 3.624 -7.805 0.520 1.00 0.00 H new ATOM 0 HB3 PHE A 104 2.557 -9.075 -0.045 1.00 0.00 H new ATOM 0 HD1 PHE A 104 1.516 -8.413 -2.507 1.00 0.00 H new ATOM 0 HD2 PHE A 104 5.266 -7.214 -0.970 1.00 0.00 H new ATOM 0 HE1 PHE A 104 2.367 -8.095 -4.835 1.00 0.00 H new ATOM 0 HE2 PHE A 104 6.118 -6.896 -3.298 1.00 0.00 H new ATOM 0 HZ PHE A 104 4.658 -7.339 -5.204 1.00 0.00 H new ATOM 56 N VAL A 105 0.154 -6.877 2.062 1.00 0.00 N ATOM 57 CA VAL A 105 -0.206 -6.872 3.470 1.00 0.00 C ATOM 58 C VAL A 105 -1.190 -8.012 3.744 1.00 0.00 C ATOM 59 O VAL A 105 -1.986 -8.370 2.878 1.00 0.00 O ATOM 60 CB VAL A 105 -0.755 -5.500 3.864 1.00 0.00 C ATOM 61 CG1 VAL A 105 -1.436 -5.554 5.233 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.348 -4.440 3.842 1.00 0.00 C ATOM 0 H VAL A 105 -0.601 -6.617 1.428 1.00 0.00 H new ATOM 0 HA VAL A 105 0.673 -7.046 4.090 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.506 -5.216 3.127 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -1.817 -4.565 5.489 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -2.262 -6.264 5.201 1.00 0.00 H new ATOM 0 HG13 VAL A 105 -0.714 -5.871 5.986 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.070 -3.474 4.126 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.133 -4.717 4.546 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.768 -4.373 2.838 1.00 0.00 H new ATOM 72 N CYS A 106 -1.102 -8.547 4.952 1.00 0.00 N ATOM 73 CA CYS A 106 -1.975 -9.639 5.351 1.00 0.00 C ATOM 74 C CYS A 106 -3.273 -9.041 5.895 1.00 0.00 C ATOM 75 O CYS A 106 -3.277 -8.415 6.955 1.00 0.00 O ATOM 76 CB CYS A 106 -1.300 -10.559 6.369 1.00 0.00 C ATOM 77 SG CYS A 106 -2.440 -11.908 6.847 1.00 0.00 S ATOM 0 H CYS A 106 -0.441 -8.246 5.668 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.198 -10.264 4.487 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.387 -10.977 5.945 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -1.009 -9.988 7.251 1.00 0.00 H new ATOM 82 N GLU A 107 -4.345 -9.254 5.146 1.00 0.00 N ATOM 83 CA GLU A 107 -5.648 -8.744 5.540 1.00 0.00 C ATOM 84 C GLU A 107 -6.107 -9.409 6.839 1.00 0.00 C ATOM 85 O GLU A 107 -6.904 -8.839 7.583 1.00 0.00 O ATOM 86 CB GLU A 107 -6.676 -8.947 4.427 1.00 0.00 C ATOM 87 CG GLU A 107 -6.372 -8.046 3.227 1.00 0.00 C ATOM 88 CD GLU A 107 -7.027 -6.674 3.393 1.00 0.00 C ATOM 89 OE1 GLU A 107 -8.275 -6.630 3.334 1.00 0.00 O ATOM 90 OE2 GLU A 107 -6.265 -5.700 3.575 1.00 0.00 O ATOM 0 H GLU A 107 -4.338 -9.773 4.268 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.559 -7.672 5.715 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.675 -9.991 4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.675 -8.729 4.806 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -5.294 -7.928 3.120 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -6.733 -8.517 2.313 1.00 0.00 H new ATOM 97 N VAL A 108 -5.586 -10.604 7.072 1.00 0.00 N ATOM 98 CA VAL A 108 -5.932 -11.352 8.268 1.00 0.00 C ATOM 99 C VAL A 108 -5.449 -10.586 9.501 1.00 0.00 C ATOM 100 O VAL A 108 -6.256 -10.153 10.322 1.00 0.00 O ATOM 101 CB VAL A 108 -5.361 -12.770 8.183 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.355 -13.442 9.558 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.132 -13.611 7.163 1.00 0.00 C ATOM 0 H VAL A 108 -4.926 -11.073 6.452 1.00 0.00 H new ATOM 0 HA VAL A 108 -7.014 -11.456 8.353 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.328 -12.696 7.843 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -4.945 -14.448 9.470 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.742 -12.859 10.245 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.374 -13.498 9.940 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.706 -14.614 7.122 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.179 -13.673 7.460 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -6.061 -13.146 6.180 1.00 0.00 H new ATOM 113 N CYS A 109 -4.135 -10.444 9.593 1.00 0.00 N ATOM 114 CA CYS A 109 -3.535 -9.738 10.712 1.00 0.00 C ATOM 115 C CYS A 109 -3.103 -8.351 10.231 1.00 0.00 C ATOM 116 O CYS A 109 -3.481 -7.340 10.821 1.00 0.00 O ATOM 117 CB CYS A 109 -2.367 -10.521 11.314 1.00 0.00 C ATOM 118 SG CYS A 109 -0.927 -10.464 10.187 1.00 0.00 S ATOM 0 H CYS A 109 -3.469 -10.806 8.911 1.00 0.00 H new ATOM 0 HA CYS A 109 -4.268 -9.632 11.512 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -2.098 -10.100 12.283 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.663 -11.556 11.487 1.00 0.00 H new ATOM 123 N THR A 110 -2.318 -8.349 9.163 1.00 0.00 N ATOM 124 CA THR A 110 -1.832 -7.103 8.595 1.00 0.00 C ATOM 125 C THR A 110 -0.344 -7.215 8.259 1.00 0.00 C ATOM 126 O THR A 110 0.217 -6.335 7.609 1.00 0.00 O ATOM 127 CB THR A 110 -2.149 -5.978 9.582 1.00 0.00 C ATOM 128 OG1 THR A 110 -1.738 -4.794 8.904 1.00 0.00 O ATOM 129 CG2 THR A 110 -1.260 -6.023 10.827 1.00 0.00 C ATOM 0 H THR A 110 -2.007 -9.190 8.677 1.00 0.00 H new ATOM 0 HA THR A 110 -2.330 -6.877 7.652 1.00 0.00 H new ATOM 0 HB THR A 110 -3.195 -6.042 9.881 1.00 0.00 H new ATOM 0 HG1 THR A 110 -1.021 -5.011 8.272 1.00 0.00 H new ATOM 0 HG21 THR A 110 -1.526 -5.203 11.494 1.00 0.00 H new ATOM 0 HG22 THR A 110 -1.404 -6.972 11.343 1.00 0.00 H new ATOM 0 HG23 THR A 110 -0.215 -5.926 10.532 1.00 0.00 H new ATOM 137 N ARG A 111 0.253 -8.306 8.718 1.00 0.00 N ATOM 138 CA ARG A 111 1.665 -8.544 8.475 1.00 0.00 C ATOM 139 C ARG A 111 2.005 -8.268 7.009 1.00 0.00 C ATOM 140 O ARG A 111 1.460 -8.908 6.111 1.00 0.00 O ATOM 141 CB ARG A 111 2.047 -9.985 8.817 1.00 0.00 C ATOM 142 CG ARG A 111 2.557 -10.091 10.256 1.00 0.00 C ATOM 143 CD ARG A 111 3.972 -10.669 10.295 1.00 0.00 C ATOM 144 NE ARG A 111 4.873 -9.751 11.029 1.00 0.00 N ATOM 145 CZ ARG A 111 6.177 -9.982 11.233 1.00 0.00 C ATOM 146 NH1 ARG A 111 7.080 -9.557 10.338 1.00 0.00 N ATOM 147 NH2 ARG A 111 6.579 -10.639 12.329 1.00 0.00 N ATOM 0 H ARG A 111 -0.216 -9.034 9.257 1.00 0.00 H new ATOM 0 HA ARG A 111 2.231 -7.868 9.116 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.182 -10.635 8.685 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.816 -10.334 8.128 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.550 -9.105 10.722 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.886 -10.723 10.838 1.00 0.00 H new ATOM 0 HD2 ARG A 111 3.962 -11.646 10.779 1.00 0.00 H new ATOM 0 HD3 ARG A 111 4.340 -10.820 9.280 1.00 0.00 H new ATOM 0 HE ARG A 111 4.476 -8.889 11.403 1.00 0.00 H new ATOM 0 HH11 ARG A 111 6.774 -9.058 9.502 1.00 0.00 H new ATOM 0 HH12 ARG A 111 8.073 -9.732 10.493 1.00 0.00 H new ATOM 0 HH21 ARG A 111 5.892 -10.964 13.009 1.00 0.00 H new ATOM 0 HH22 ARG A 111 7.572 -10.814 12.483 1.00 0.00 H new ATOM 161 N ALA A 112 2.903 -7.314 6.812 1.00 0.00 N ATOM 162 CA ALA A 112 3.322 -6.946 5.471 1.00 0.00 C ATOM 163 C ALA A 112 4.588 -7.723 5.104 1.00 0.00 C ATOM 164 O ALA A 112 5.402 -8.036 5.972 1.00 0.00 O ATOM 165 CB ALA A 112 3.527 -5.431 5.397 1.00 0.00 C ATOM 0 H ALA A 112 3.352 -6.785 7.559 1.00 0.00 H new ATOM 0 HA ALA A 112 2.553 -7.207 4.745 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.841 -5.155 4.390 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.592 -4.925 5.636 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.294 -5.132 6.111 1.00 0.00 H new ATOM 171 N PHE A 113 4.715 -8.015 3.818 1.00 0.00 N ATOM 172 CA PHE A 113 5.867 -8.750 3.327 1.00 0.00 C ATOM 173 C PHE A 113 6.385 -8.148 2.019 1.00 0.00 C ATOM 174 O PHE A 113 5.598 -7.741 1.165 1.00 0.00 O ATOM 175 CB PHE A 113 5.404 -10.185 3.066 1.00 0.00 C ATOM 176 CG PHE A 113 5.016 -10.952 4.331 1.00 0.00 C ATOM 177 CD1 PHE A 113 5.978 -11.534 5.096 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.708 -11.053 4.691 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.618 -12.247 6.270 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.348 -11.766 5.865 1.00 0.00 C ATOM 181 CZ PHE A 113 4.310 -12.348 6.630 1.00 0.00 C ATOM 0 H PHE A 113 4.038 -7.755 3.101 1.00 0.00 H new ATOM 0 HA PHE A 113 6.674 -8.709 4.059 1.00 0.00 H new ATOM 0 HB2 PHE A 113 4.549 -10.163 2.390 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.201 -10.726 2.555 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.016 -11.454 4.810 1.00 0.00 H new ATOM 0 HD2 PHE A 113 2.944 -10.591 4.084 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.382 -12.709 6.877 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.310 -11.846 6.151 1.00 0.00 H new ATOM 0 HZ PHE A 113 4.036 -12.890 7.523 1.00 0.00 H new ATOM 191 N ALA A 114 7.704 -8.109 1.903 1.00 0.00 N ATOM 192 CA ALA A 114 8.335 -7.564 0.713 1.00 0.00 C ATOM 193 C ALA A 114 8.145 -8.537 -0.452 1.00 0.00 C ATOM 194 O ALA A 114 7.983 -8.116 -1.596 1.00 0.00 O ATOM 195 CB ALA A 114 9.811 -7.283 1.002 1.00 0.00 C ATOM 0 H ALA A 114 8.353 -8.446 2.614 1.00 0.00 H new ATOM 0 HA ALA A 114 7.871 -6.619 0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.285 -6.874 0.110 1.00 0.00 H new ATOM 0 HB2 ALA A 114 9.892 -6.564 1.817 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.309 -8.210 1.285 1.00 0.00 H new ATOM 201 N ARG A 115 8.170 -9.820 -0.120 1.00 0.00 N ATOM 202 CA ARG A 115 8.002 -10.856 -1.125 1.00 0.00 C ATOM 203 C ARG A 115 6.610 -11.482 -1.014 1.00 0.00 C ATOM 204 O ARG A 115 6.254 -12.031 0.028 1.00 0.00 O ATOM 205 CB ARG A 115 9.060 -11.950 -0.969 1.00 0.00 C ATOM 206 CG ARG A 115 10.370 -11.373 -0.431 1.00 0.00 C ATOM 207 CD ARG A 115 10.897 -10.264 -1.344 1.00 0.00 C ATOM 208 NE ARG A 115 10.676 -10.627 -2.762 1.00 0.00 N ATOM 209 CZ ARG A 115 11.089 -11.775 -3.316 1.00 0.00 C ATOM 210 NH1 ARG A 115 12.361 -12.170 -3.172 1.00 0.00 N ATOM 211 NH2 ARG A 115 10.229 -12.530 -4.015 1.00 0.00 N ATOM 0 H ARG A 115 8.304 -10.165 0.830 1.00 0.00 H new ATOM 0 HA ARG A 115 8.118 -10.391 -2.104 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.693 -12.722 -0.292 1.00 0.00 H new ATOM 0 HB3 ARG A 115 9.238 -12.429 -1.932 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.213 -10.978 0.573 1.00 0.00 H new ATOM 0 HG3 ARG A 115 11.114 -12.165 -0.349 1.00 0.00 H new ATOM 0 HD2 ARG A 115 10.392 -9.325 -1.118 1.00 0.00 H new ATOM 0 HD3 ARG A 115 11.960 -10.106 -1.162 1.00 0.00 H new ATOM 0 HE ARG A 115 10.178 -9.962 -3.354 1.00 0.00 H new ATOM 0 HH11 ARG A 115 13.016 -11.597 -2.640 1.00 0.00 H new ATOM 0 HH12 ARG A 115 12.674 -13.044 -3.594 1.00 0.00 H new ATOM 0 HH21 ARG A 115 9.260 -12.230 -4.125 1.00 0.00 H new ATOM 0 HH22 ARG A 115 10.544 -13.404 -4.437 1.00 0.00 H new ATOM 225 N GLN A 116 5.861 -11.380 -2.101 1.00 0.00 N ATOM 226 CA GLN A 116 4.517 -11.929 -2.140 1.00 0.00 C ATOM 227 C GLN A 116 4.506 -13.344 -1.558 1.00 0.00 C ATOM 228 O GLN A 116 3.698 -13.652 -0.681 1.00 0.00 O ATOM 229 CB GLN A 116 3.960 -11.918 -3.565 1.00 0.00 C ATOM 230 CG GLN A 116 3.251 -10.595 -3.866 1.00 0.00 C ATOM 231 CD GLN A 116 1.874 -10.840 -4.485 1.00 0.00 C ATOM 232 OE1 GLN A 116 1.678 -10.744 -5.685 1.00 0.00 O ATOM 233 NE2 GLN A 116 0.933 -11.161 -3.602 1.00 0.00 N ATOM 0 H GLN A 116 6.160 -10.924 -2.963 1.00 0.00 H new ATOM 0 HA GLN A 116 3.870 -11.300 -1.529 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.771 -12.071 -4.277 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.263 -12.746 -3.693 1.00 0.00 H new ATOM 0 HG2 GLN A 116 3.143 -10.019 -2.947 1.00 0.00 H new ATOM 0 HG3 GLN A 116 3.859 -9.999 -4.547 1.00 0.00 H new ATOM 0 HE21 GLN A 116 1.164 -11.224 -2.611 1.00 0.00 H new ATOM 0 HE22 GLN A 116 -0.020 -11.344 -3.916 1.00 0.00 H new ATOM 242 N GLU A 117 5.410 -14.167 -2.069 1.00 0.00 N ATOM 243 CA GLU A 117 5.513 -15.542 -1.610 1.00 0.00 C ATOM 244 C GLU A 117 5.575 -15.589 -0.082 1.00 0.00 C ATOM 245 O GLU A 117 5.045 -16.510 0.536 1.00 0.00 O ATOM 246 CB GLU A 117 6.727 -16.236 -2.230 1.00 0.00 C ATOM 247 CG GLU A 117 7.233 -17.365 -1.329 1.00 0.00 C ATOM 248 CD GLU A 117 7.793 -18.521 -2.160 1.00 0.00 C ATOM 249 OE1 GLU A 117 8.932 -18.368 -2.651 1.00 0.00 O ATOM 250 OE2 GLU A 117 7.069 -19.532 -2.287 1.00 0.00 O ATOM 0 H GLU A 117 6.077 -13.908 -2.796 1.00 0.00 H new ATOM 0 HA GLU A 117 4.622 -16.081 -1.934 1.00 0.00 H new ATOM 0 HB2 GLU A 117 6.461 -16.638 -3.208 1.00 0.00 H new ATOM 0 HB3 GLU A 117 7.523 -15.509 -2.390 1.00 0.00 H new ATOM 0 HG2 GLU A 117 8.006 -16.984 -0.662 1.00 0.00 H new ATOM 0 HG3 GLU A 117 6.419 -17.726 -0.700 1.00 0.00 H new ATOM 257 N ALA A 118 6.228 -14.584 0.484 1.00 0.00 N ATOM 258 CA ALA A 118 6.367 -14.499 1.927 1.00 0.00 C ATOM 259 C ALA A 118 4.987 -14.297 2.557 1.00 0.00 C ATOM 260 O ALA A 118 4.763 -14.678 3.704 1.00 0.00 O ATOM 261 CB ALA A 118 7.340 -13.372 2.281 1.00 0.00 C ATOM 0 H ALA A 118 6.667 -13.821 -0.032 1.00 0.00 H new ATOM 0 HA ALA A 118 6.780 -15.425 2.328 1.00 0.00 H new ATOM 0 HB1 ALA A 118 7.444 -13.308 3.364 1.00 0.00 H new ATOM 0 HB2 ALA A 118 8.313 -13.577 1.834 1.00 0.00 H new ATOM 0 HB3 ALA A 118 6.957 -12.427 1.897 1.00 0.00 H new ATOM 267 N LEU A 119 4.098 -13.698 1.777 1.00 0.00 N ATOM 268 CA LEU A 119 2.746 -13.441 2.244 1.00 0.00 C ATOM 269 C LEU A 119 1.926 -14.729 2.152 1.00 0.00 C ATOM 270 O LEU A 119 1.495 -15.269 3.169 1.00 0.00 O ATOM 271 CB LEU A 119 2.132 -12.264 1.484 1.00 0.00 C ATOM 272 CG LEU A 119 0.606 -12.160 1.528 1.00 0.00 C ATOM 273 CD1 LEU A 119 0.095 -12.207 2.970 1.00 0.00 C ATOM 274 CD2 LEU A 119 0.120 -10.913 0.788 1.00 0.00 C ATOM 0 H LEU A 119 4.288 -13.384 0.825 1.00 0.00 H new ATOM 0 HA LEU A 119 2.755 -13.143 3.293 1.00 0.00 H new ATOM 0 HB2 LEU A 119 2.551 -11.341 1.884 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.442 -12.329 0.441 1.00 0.00 H new ATOM 0 HG LEU A 119 0.189 -13.024 1.010 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -0.992 -12.131 2.973 1.00 0.00 H new ATOM 0 HD12 LEU A 119 0.395 -13.148 3.432 1.00 0.00 H new ATOM 0 HD13 LEU A 119 0.518 -11.375 3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -0.968 -10.863 0.834 1.00 0.00 H new ATOM 0 HD22 LEU A 119 0.544 -10.024 1.255 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.437 -10.962 -0.254 1.00 0.00 H new ATOM 286 N LYS A 120 1.736 -15.184 0.922 1.00 0.00 N ATOM 287 CA LYS A 120 0.974 -16.399 0.683 1.00 0.00 C ATOM 288 C LYS A 120 1.350 -17.446 1.733 1.00 0.00 C ATOM 289 O LYS A 120 0.476 -18.050 2.353 1.00 0.00 O ATOM 290 CB LYS A 120 1.166 -16.877 -0.758 1.00 0.00 C ATOM 291 CG LYS A 120 -0.152 -16.819 -1.534 1.00 0.00 C ATOM 292 CD LYS A 120 -0.133 -17.786 -2.719 1.00 0.00 C ATOM 293 CE LYS A 120 -0.269 -17.034 -4.044 1.00 0.00 C ATOM 294 NZ LYS A 120 -1.671 -17.072 -4.519 1.00 0.00 N ATOM 0 H LYS A 120 2.096 -14.734 0.081 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.093 -16.207 0.791 1.00 0.00 H new ATOM 0 HB2 LYS A 120 1.912 -16.257 -1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 120 1.548 -17.898 -0.759 1.00 0.00 H new ATOM 0 HG2 LYS A 120 -0.980 -17.068 -0.870 1.00 0.00 H new ATOM 0 HG3 LYS A 120 -0.324 -15.804 -1.891 1.00 0.00 H new ATOM 0 HD2 LYS A 120 0.797 -18.355 -2.714 1.00 0.00 H new ATOM 0 HD3 LYS A 120 -0.947 -18.504 -2.620 1.00 0.00 H new ATOM 0 HE2 LYS A 120 0.050 -16.000 -3.917 1.00 0.00 H new ATOM 0 HE3 LYS A 120 0.387 -17.480 -4.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -1.747 -16.557 -5.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -1.963 -18.060 -4.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -2.289 -16.625 -3.812 1.00 0.00 H new ATOM 308 N ARG A 121 2.652 -17.628 1.901 1.00 0.00 N ATOM 309 CA ARG A 121 3.154 -18.592 2.866 1.00 0.00 C ATOM 310 C ARG A 121 2.679 -18.230 4.274 1.00 0.00 C ATOM 311 O ARG A 121 2.448 -19.111 5.101 1.00 0.00 O ATOM 312 CB ARG A 121 4.683 -18.643 2.849 1.00 0.00 C ATOM 313 CG ARG A 121 5.195 -19.970 3.412 1.00 0.00 C ATOM 314 CD ARG A 121 6.677 -19.876 3.777 1.00 0.00 C ATOM 315 NE ARG A 121 6.880 -18.834 4.809 1.00 0.00 N ATOM 316 CZ ARG A 121 8.076 -18.491 5.305 1.00 0.00 C ATOM 317 NH1 ARG A 121 9.171 -19.181 4.954 1.00 0.00 N ATOM 318 NH2 ARG A 121 8.178 -17.458 6.153 1.00 0.00 N ATOM 0 H ARG A 121 3.374 -17.125 1.386 1.00 0.00 H new ATOM 0 HA ARG A 121 2.766 -19.572 2.588 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.043 -18.514 1.828 1.00 0.00 H new ATOM 0 HB3 ARG A 121 5.084 -17.816 3.435 1.00 0.00 H new ATOM 0 HG2 ARG A 121 4.616 -20.242 4.295 1.00 0.00 H new ATOM 0 HG3 ARG A 121 5.047 -20.762 2.678 1.00 0.00 H new ATOM 0 HD2 ARG A 121 7.031 -20.839 4.146 1.00 0.00 H new ATOM 0 HD3 ARG A 121 7.264 -19.640 2.890 1.00 0.00 H new ATOM 0 HE ARG A 121 6.057 -18.347 5.165 1.00 0.00 H new ATOM 0 HH11 ARG A 121 9.093 -19.967 4.309 1.00 0.00 H new ATOM 0 HH12 ARG A 121 10.082 -18.919 5.332 1.00 0.00 H new ATOM 0 HH21 ARG A 121 7.345 -16.933 6.420 1.00 0.00 H new ATOM 0 HH22 ARG A 121 9.089 -17.196 6.531 1.00 0.00 H new ATOM 332 N HIS A 122 2.546 -16.932 4.505 1.00 0.00 N ATOM 333 CA HIS A 122 2.102 -16.443 5.799 1.00 0.00 C ATOM 334 C HIS A 122 0.633 -16.810 6.009 1.00 0.00 C ATOM 335 O HIS A 122 0.277 -17.408 7.023 1.00 0.00 O ATOM 336 CB HIS A 122 2.365 -14.942 5.932 1.00 0.00 C ATOM 337 CG HIS A 122 1.612 -14.284 7.063 1.00 0.00 C ATOM 338 ND1 HIS A 122 2.119 -14.193 8.348 1.00 0.00 N ATOM 339 CD2 HIS A 122 0.386 -13.687 7.090 1.00 0.00 C ATOM 340 CE1 HIS A 122 1.231 -13.567 9.105 1.00 0.00 C ATOM 341 NE2 HIS A 122 0.156 -13.256 8.324 1.00 0.00 N ATOM 0 H HIS A 122 2.738 -16.204 3.817 1.00 0.00 H new ATOM 0 HA HIS A 122 2.676 -16.924 6.591 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.433 -14.782 6.079 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.095 -14.452 4.996 1.00 0.00 H new ATOM 0 HD1 HIS A 122 3.023 -14.548 8.659 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.284 -13.583 6.250 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.339 -13.342 10.156 1.00 0.00 H new ATOM 349 N TYR A 123 -0.183 -16.435 5.035 1.00 0.00 N ATOM 350 CA TYR A 123 -1.606 -16.716 5.100 1.00 0.00 C ATOM 351 C TYR A 123 -1.860 -18.176 5.480 1.00 0.00 C ATOM 352 O TYR A 123 -2.912 -18.505 6.027 1.00 0.00 O ATOM 353 CB TYR A 123 -2.152 -16.466 3.693 1.00 0.00 C ATOM 354 CG TYR A 123 -3.219 -15.372 3.624 1.00 0.00 C ATOM 355 CD1 TYR A 123 -4.442 -15.562 4.233 1.00 0.00 C ATOM 356 CD2 TYR A 123 -2.957 -14.194 2.952 1.00 0.00 C ATOM 357 CE1 TYR A 123 -5.446 -14.531 4.168 1.00 0.00 C ATOM 358 CE2 TYR A 123 -3.962 -13.164 2.887 1.00 0.00 C ATOM 359 CZ TYR A 123 -5.157 -13.383 3.498 1.00 0.00 C ATOM 360 OH TYR A 123 -6.106 -12.411 3.437 1.00 0.00 O ATOM 0 H TYR A 123 0.115 -15.938 4.196 1.00 0.00 H new ATOM 0 HA TYR A 123 -2.086 -16.089 5.852 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.325 -16.194 3.037 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.573 -17.395 3.308 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.647 -16.483 4.758 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.999 -14.045 2.476 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.407 -14.667 4.641 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.771 -12.238 2.365 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.761 -11.648 2.928 1.00 0.00 H new ATOM 370 N ARG A 124 -0.878 -19.013 5.176 1.00 0.00 N ATOM 371 CA ARG A 124 -0.982 -20.429 5.478 1.00 0.00 C ATOM 372 C ARG A 124 -1.038 -20.646 6.992 1.00 0.00 C ATOM 373 O ARG A 124 -1.611 -21.629 7.461 1.00 0.00 O ATOM 374 CB ARG A 124 0.206 -21.204 4.903 1.00 0.00 C ATOM 375 CG ARG A 124 -0.257 -22.228 3.865 1.00 0.00 C ATOM 376 CD ARG A 124 -1.440 -23.045 4.392 1.00 0.00 C ATOM 377 NE ARG A 124 -1.086 -24.482 4.429 1.00 0.00 N ATOM 378 CZ ARG A 124 -1.959 -25.463 4.693 1.00 0.00 C ATOM 379 NH1 ARG A 124 -3.276 -25.219 4.648 1.00 0.00 N ATOM 380 NH2 ARG A 124 -1.515 -26.689 5.002 1.00 0.00 N ATOM 0 H ARG A 124 -0.007 -18.736 4.724 1.00 0.00 H new ATOM 0 HA ARG A 124 -1.899 -20.799 5.020 1.00 0.00 H new ATOM 0 HB2 ARG A 124 0.910 -20.510 4.445 1.00 0.00 H new ATOM 0 HB3 ARG A 124 0.737 -21.712 5.708 1.00 0.00 H new ATOM 0 HG2 ARG A 124 -0.544 -21.716 2.946 1.00 0.00 H new ATOM 0 HG3 ARG A 124 0.568 -22.895 3.614 1.00 0.00 H new ATOM 0 HD2 ARG A 124 -1.713 -22.703 5.391 1.00 0.00 H new ATOM 0 HD3 ARG A 124 -2.311 -22.893 3.754 1.00 0.00 H new ATOM 0 HE ARG A 124 -0.117 -24.741 4.242 1.00 0.00 H new ATOM 0 HH11 ARG A 124 -3.614 -24.286 4.413 1.00 0.00 H new ATOM 0 HH12 ARG A 124 -3.940 -25.966 4.849 1.00 0.00 H new ATOM 0 HH21 ARG A 124 -0.513 -26.875 5.036 1.00 0.00 H new ATOM 0 HH22 ARG A 124 -2.179 -27.436 5.203 1.00 0.00 H new ATOM 394 N SER A 125 -0.436 -19.713 7.714 1.00 0.00 N ATOM 395 CA SER A 125 -0.410 -19.790 9.165 1.00 0.00 C ATOM 396 C SER A 125 -1.795 -19.467 9.730 1.00 0.00 C ATOM 397 O SER A 125 -2.117 -19.856 10.852 1.00 0.00 O ATOM 398 CB SER A 125 0.637 -18.839 9.748 1.00 0.00 C ATOM 399 OG SER A 125 0.357 -17.478 9.432 1.00 0.00 O ATOM 0 H SER A 125 0.038 -18.899 7.322 1.00 0.00 H new ATOM 0 HA SER A 125 -0.136 -20.806 9.450 1.00 0.00 H new ATOM 0 HB2 SER A 125 0.673 -18.960 10.831 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.622 -19.105 9.364 1.00 0.00 H new ATOM 0 HG SER A 125 0.662 -17.284 8.521 1.00 0.00 H new ATOM 405 N HIS A 126 -2.576 -18.759 8.928 1.00 0.00 N ATOM 406 CA HIS A 126 -3.918 -18.380 9.335 1.00 0.00 C ATOM 407 C HIS A 126 -4.882 -19.537 9.067 1.00 0.00 C ATOM 408 O HIS A 126 -6.088 -19.405 9.270 1.00 0.00 O ATOM 409 CB HIS A 126 -4.347 -17.081 8.649 1.00 0.00 C ATOM 410 CG HIS A 126 -3.626 -15.853 9.153 1.00 0.00 C ATOM 411 ND1 HIS A 126 -3.506 -15.554 10.499 1.00 0.00 N ATOM 412 CD2 HIS A 126 -2.988 -14.854 8.479 1.00 0.00 C ATOM 413 CE1 HIS A 126 -2.826 -14.424 10.618 1.00 0.00 C ATOM 414 NE2 HIS A 126 -2.507 -13.991 9.365 1.00 0.00 N ATOM 0 H HIS A 126 -2.305 -18.438 7.999 1.00 0.00 H new ATOM 0 HA HIS A 126 -3.934 -18.180 10.406 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.177 -17.175 7.577 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.419 -16.944 8.791 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.878 -16.110 11.269 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -2.891 -14.778 7.406 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.569 -13.932 11.544 1.00 0.00 H new ATOM 422 N THR A 127 -4.314 -20.646 8.616 1.00 0.00 N ATOM 423 CA THR A 127 -5.108 -21.825 8.318 1.00 0.00 C ATOM 424 C THR A 127 -4.478 -23.067 8.955 1.00 0.00 C ATOM 425 O THR A 127 -4.916 -23.517 10.013 1.00 0.00 O ATOM 426 CB THR A 127 -5.251 -21.929 6.799 1.00 0.00 C ATOM 427 OG1 THR A 127 -3.989 -21.492 6.301 1.00 0.00 O ATOM 428 CG2 THR A 127 -6.246 -20.912 6.234 1.00 0.00 C ATOM 0 H THR A 127 -3.313 -20.752 8.450 1.00 0.00 H new ATOM 0 HA THR A 127 -6.107 -21.747 8.748 1.00 0.00 H new ATOM 0 HB THR A 127 -5.570 -22.937 6.532 1.00 0.00 H new ATOM 0 HG1 THR A 127 -3.993 -21.529 5.322 1.00 0.00 H new ATOM 0 HG21 THR A 127 -6.310 -21.028 5.152 1.00 0.00 H new ATOM 0 HG22 THR A 127 -7.228 -21.080 6.676 1.00 0.00 H new ATOM 0 HG23 THR A 127 -5.909 -19.903 6.471 1.00 0.00 H new ATOM 436 N ASN A 128 -3.461 -23.585 8.283 1.00 0.00 N ATOM 437 CA ASN A 128 -2.766 -24.764 8.769 1.00 0.00 C ATOM 438 C ASN A 128 -1.325 -24.751 8.255 1.00 0.00 C ATOM 439 O ASN A 128 -1.062 -25.155 7.124 1.00 0.00 O ATOM 440 CB ASN A 128 -3.436 -26.045 8.265 1.00 0.00 C ATOM 441 CG ASN A 128 -2.992 -27.257 9.087 1.00 0.00 C ATOM 442 OD1 ASN A 128 -2.005 -27.225 9.804 1.00 0.00 O ATOM 443 ND2 ASN A 128 -3.774 -28.323 8.945 1.00 0.00 N ATOM 0 H ASN A 128 -3.101 -23.210 7.405 1.00 0.00 H new ATOM 0 HA ASN A 128 -2.794 -24.746 9.858 1.00 0.00 H new ATOM 0 HB2 ASN A 128 -4.519 -25.940 8.322 1.00 0.00 H new ATOM 0 HB3 ASN A 128 -3.186 -26.202 7.216 1.00 0.00 H new ATOM 0 HD21 ASN A 128 -3.563 -29.182 9.453 1.00 0.00 H new ATOM 0 HD22 ASN A 128 -4.585 -28.282 8.328 1.00 0.00 H new ATOM 450 N GLU A 129 -0.430 -24.282 9.112 1.00 0.00 N ATOM 451 CA GLU A 129 0.978 -24.211 8.759 1.00 0.00 C ATOM 452 C GLU A 129 1.810 -23.798 9.975 1.00 0.00 C ATOM 453 O GLU A 129 2.140 -22.624 10.136 1.00 0.00 O ATOM 454 CB GLU A 129 1.202 -23.250 7.589 1.00 0.00 C ATOM 455 CG GLU A 129 1.690 -24.001 6.349 1.00 0.00 C ATOM 456 CD GLU A 129 3.153 -23.669 6.047 1.00 0.00 C ATOM 457 OE1 GLU A 129 3.845 -23.241 6.996 1.00 0.00 O ATOM 458 OE2 GLU A 129 3.545 -23.850 4.874 1.00 0.00 O ATOM 0 H GLU A 129 -0.652 -23.948 10.050 1.00 0.00 H new ATOM 0 HA GLU A 129 1.303 -25.201 8.440 1.00 0.00 H new ATOM 0 HB2 GLU A 129 0.273 -22.727 7.360 1.00 0.00 H new ATOM 0 HB3 GLU A 129 1.933 -22.492 7.871 1.00 0.00 H new ATOM 0 HG2 GLU A 129 1.581 -25.075 6.504 1.00 0.00 H new ATOM 0 HG3 GLU A 129 1.069 -23.738 5.492 1.00 0.00 H new ATOM 465 N LYS A 130 2.125 -24.786 10.799 1.00 0.00 N ATOM 466 CA LYS A 130 2.912 -24.539 11.996 1.00 0.00 C ATOM 467 C LYS A 130 4.045 -23.566 11.665 1.00 0.00 C ATOM 468 O LYS A 130 4.031 -22.418 12.107 1.00 0.00 O ATOM 469 CB LYS A 130 3.393 -25.859 12.602 1.00 0.00 C ATOM 470 CG LYS A 130 4.431 -26.531 11.699 1.00 0.00 C ATOM 471 CD LYS A 130 3.801 -27.672 10.897 1.00 0.00 C ATOM 472 CE LYS A 130 4.103 -29.027 11.540 1.00 0.00 C ATOM 473 NZ LYS A 130 2.923 -29.523 12.282 1.00 0.00 N ATOM 0 H LYS A 130 1.850 -25.759 10.662 1.00 0.00 H new ATOM 0 HA LYS A 130 2.299 -24.066 12.764 1.00 0.00 H new ATOM 0 HB2 LYS A 130 3.826 -25.676 13.586 1.00 0.00 H new ATOM 0 HB3 LYS A 130 2.544 -26.528 12.747 1.00 0.00 H new ATOM 0 HG2 LYS A 130 4.857 -25.795 11.018 1.00 0.00 H new ATOM 0 HG3 LYS A 130 5.251 -26.917 12.305 1.00 0.00 H new ATOM 0 HD2 LYS A 130 2.722 -27.526 10.837 1.00 0.00 H new ATOM 0 HD3 LYS A 130 4.182 -27.657 9.876 1.00 0.00 H new ATOM 0 HE2 LYS A 130 4.385 -29.746 10.771 1.00 0.00 H new ATOM 0 HE3 LYS A 130 4.953 -28.934 12.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 3.145 -30.443 12.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 2.671 -28.844 13.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 2.122 -29.631 11.628 1.00 0.00 H new TER 487 LYS A 130 HETATM 488 ZN ZN A 1 -1.500 -12.310 8.932 1.00 0.00 ZN