USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 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 180:sc= 0 USER MOD Single : A 110 THR OG1 : rot -39:sc= 0.751 USER MOD Single : A 116 GLN : amide:sc= -9.56! C(o=-9.6!,f=-18!) USER MOD Single : A 120 LYS NZ :NH3+ -161:sc= -0.3 (180deg=-1.24!) USER MOD Single : A 123 TYR OH : rot -176:sc= 1.27 USER MOD Single : A 125 SER OG : rot -43:sc= 1.02 USER MOD Single : A 127 THR OG1 : rot -170:sc= 0.0623 USER MOD Single : A 128 ASN : amide:sc= 0.231 K(o=0.23,f=-4.7!) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 102 -2.027 -1.366 -1.828 1.00 0.00 N ATOM 2 CA ARG A 102 -1.306 -1.734 -3.034 1.00 0.00 C ATOM 3 C ARG A 102 0.047 -2.353 -2.675 1.00 0.00 C ATOM 4 O ARG A 102 1.064 -2.027 -3.284 1.00 0.00 O ATOM 5 CB ARG A 102 -1.078 -0.517 -3.933 1.00 0.00 C ATOM 6 CG ARG A 102 -2.396 0.207 -4.220 1.00 0.00 C ATOM 7 CD ARG A 102 -3.529 -0.793 -4.463 1.00 0.00 C ATOM 8 NE ARG A 102 -3.144 -1.743 -5.532 1.00 0.00 N ATOM 9 CZ ARG A 102 -3.647 -2.979 -5.655 1.00 0.00 C ATOM 10 NH1 ARG A 102 -3.797 -3.753 -4.571 1.00 0.00 N ATOM 11 NH2 ARG A 102 -4.003 -3.439 -6.861 1.00 0.00 N ATOM 0 HA ARG A 102 -1.912 -2.462 -3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 102 -0.379 0.168 -3.453 1.00 0.00 H new ATOM 0 HB3 ARG A 102 -0.621 -0.833 -4.871 1.00 0.00 H new ATOM 0 HG2 ARG A 102 -2.650 0.853 -3.380 1.00 0.00 H new ATOM 0 HG3 ARG A 102 -2.280 0.849 -5.093 1.00 0.00 H new ATOM 0 HD2 ARG A 102 -3.749 -1.336 -3.544 1.00 0.00 H new ATOM 0 HD3 ARG A 102 -4.439 -0.263 -4.746 1.00 0.00 H new ATOM 0 HE ARG A 102 -2.453 -1.437 -6.217 1.00 0.00 H new ATOM 0 HH11 ARG A 102 -3.528 -3.401 -3.652 1.00 0.00 H new ATOM 0 HH12 ARG A 102 -4.180 -4.694 -4.665 1.00 0.00 H new ATOM 0 HH21 ARG A 102 -3.891 -2.849 -7.685 1.00 0.00 H new ATOM 0 HH22 ARG A 102 -4.386 -4.380 -6.955 1.00 0.00 H new ATOM 25 N SER A 103 0.013 -3.237 -1.688 1.00 0.00 N ATOM 26 CA SER A 103 1.224 -3.905 -1.241 1.00 0.00 C ATOM 27 C SER A 103 0.876 -5.264 -0.631 1.00 0.00 C ATOM 28 O SER A 103 -0.286 -5.536 -0.334 1.00 0.00 O ATOM 29 CB SER A 103 1.984 -3.047 -0.228 1.00 0.00 C ATOM 30 OG SER A 103 3.166 -2.481 -0.787 1.00 0.00 O ATOM 0 H SER A 103 -0.833 -3.506 -1.186 1.00 0.00 H new ATOM 0 HA SER A 103 1.871 -4.057 -2.105 1.00 0.00 H new ATOM 0 HB2 SER A 103 1.334 -2.248 0.130 1.00 0.00 H new ATOM 0 HB3 SER A 103 2.248 -3.656 0.637 1.00 0.00 H new ATOM 0 HG SER A 103 3.621 -1.939 -0.109 1.00 0.00 H new ATOM 36 N PHE A 104 1.905 -6.081 -0.460 1.00 0.00 N ATOM 37 CA PHE A 104 1.723 -7.405 0.109 1.00 0.00 C ATOM 38 C PHE A 104 1.452 -7.323 1.612 1.00 0.00 C ATOM 39 O PHE A 104 2.381 -7.358 2.418 1.00 0.00 O ATOM 40 CB PHE A 104 3.026 -8.175 -0.121 1.00 0.00 C ATOM 41 CG PHE A 104 3.637 -7.962 -1.507 1.00 0.00 C ATOM 42 CD1 PHE A 104 2.895 -8.198 -2.622 1.00 0.00 C ATOM 43 CD2 PHE A 104 4.924 -7.536 -1.624 1.00 0.00 C ATOM 44 CE1 PHE A 104 3.463 -8.001 -3.908 1.00 0.00 C ATOM 45 CE2 PHE A 104 5.491 -7.338 -2.910 1.00 0.00 C ATOM 46 CZ PHE A 104 4.749 -7.575 -4.025 1.00 0.00 C ATOM 0 H PHE A 104 2.868 -5.851 -0.706 1.00 0.00 H new ATOM 0 HA PHE A 104 0.871 -7.897 -0.361 1.00 0.00 H new ATOM 0 HB2 PHE A 104 3.752 -7.875 0.635 1.00 0.00 H new ATOM 0 HB3 PHE A 104 2.838 -9.239 0.022 1.00 0.00 H new ATOM 0 HD1 PHE A 104 1.873 -8.535 -2.529 1.00 0.00 H new ATOM 0 HD2 PHE A 104 5.514 -7.349 -0.739 1.00 0.00 H new ATOM 0 HE1 PHE A 104 2.874 -8.189 -4.793 1.00 0.00 H new ATOM 0 HE2 PHE A 104 6.512 -6.999 -3.003 1.00 0.00 H new ATOM 0 HZ PHE A 104 5.181 -7.425 -5.003 1.00 0.00 H new ATOM 56 N VAL A 105 0.174 -7.215 1.946 1.00 0.00 N ATOM 57 CA VAL A 105 -0.231 -7.127 3.339 1.00 0.00 C ATOM 58 C VAL A 105 -1.178 -8.283 3.664 1.00 0.00 C ATOM 59 O VAL A 105 -1.911 -8.753 2.796 1.00 0.00 O ATOM 60 CB VAL A 105 -0.845 -5.754 3.620 1.00 0.00 C ATOM 61 CG1 VAL A 105 -1.574 -5.744 4.965 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.219 -4.655 3.565 1.00 0.00 C ATOM 0 H VAL A 105 -0.594 -7.186 1.276 1.00 0.00 H new ATOM 0 HA VAL A 105 0.634 -7.221 3.995 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.578 -5.550 2.840 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -2.001 -4.757 5.140 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -2.371 -6.487 4.952 1.00 0.00 H new ATOM 0 HG13 VAL A 105 -0.870 -5.981 5.762 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.244 -3.690 3.768 1.00 0.00 H new ATOM 0 HG22 VAL A 105 0.986 -4.854 4.313 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.674 -4.638 2.574 1.00 0.00 H new ATOM 72 N CYS A 106 -1.133 -8.709 4.918 1.00 0.00 N ATOM 73 CA CYS A 106 -1.978 -9.802 5.369 1.00 0.00 C ATOM 74 C CYS A 106 -3.235 -9.206 6.005 1.00 0.00 C ATOM 75 O CYS A 106 -3.238 -8.872 7.188 1.00 0.00 O ATOM 76 CB CYS A 106 -1.237 -10.730 6.332 1.00 0.00 C ATOM 77 SG CYS A 106 -2.345 -12.080 6.879 1.00 0.00 S ATOM 0 H CYS A 106 -0.524 -8.317 5.636 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.261 -10.421 4.518 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.357 -11.147 5.843 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.885 -10.165 7.195 1.00 0.00 H new ATOM 82 N GLU A 107 -4.274 -9.090 5.190 1.00 0.00 N ATOM 83 CA GLU A 107 -5.535 -8.540 5.658 1.00 0.00 C ATOM 84 C GLU A 107 -5.969 -9.233 6.952 1.00 0.00 C ATOM 85 O GLU A 107 -6.626 -8.625 7.795 1.00 0.00 O ATOM 86 CB GLU A 107 -6.617 -8.658 4.584 1.00 0.00 C ATOM 87 CG GLU A 107 -6.229 -7.879 3.326 1.00 0.00 C ATOM 88 CD GLU A 107 -5.470 -8.771 2.340 1.00 0.00 C ATOM 89 OE1 GLU A 107 -5.638 -10.005 2.447 1.00 0.00 O ATOM 90 OE2 GLU A 107 -4.741 -8.198 1.502 1.00 0.00 O ATOM 0 H GLU A 107 -4.268 -9.368 4.209 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.391 -7.480 5.867 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.772 -9.707 4.333 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.563 -8.280 4.973 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -7.125 -7.483 2.848 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -5.610 -7.025 3.600 1.00 0.00 H new ATOM 97 N VAL A 108 -5.583 -10.496 7.067 1.00 0.00 N ATOM 98 CA VAL A 108 -5.923 -11.277 8.244 1.00 0.00 C ATOM 99 C VAL A 108 -5.438 -10.545 9.496 1.00 0.00 C ATOM 100 O VAL A 108 -6.243 -10.110 10.317 1.00 0.00 O ATOM 101 CB VAL A 108 -5.351 -12.690 8.116 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.385 -13.418 9.462 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.091 -13.488 7.042 1.00 0.00 C ATOM 0 H VAL A 108 -5.039 -10.997 6.365 1.00 0.00 H new ATOM 0 HA VAL A 108 -7.004 -11.385 8.332 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.309 -12.603 7.807 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -4.973 -14.420 9.344 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.791 -12.865 10.190 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.415 -13.488 9.812 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.663 -14.488 6.973 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.146 -13.562 7.306 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.992 -12.984 6.081 1.00 0.00 H new ATOM 113 N CYS A 109 -4.122 -10.430 9.603 1.00 0.00 N ATOM 114 CA CYS A 109 -3.519 -9.758 10.741 1.00 0.00 C ATOM 115 C CYS A 109 -3.086 -8.359 10.298 1.00 0.00 C ATOM 116 O CYS A 109 -3.315 -7.381 11.008 1.00 0.00 O ATOM 117 CB CYS A 109 -2.351 -10.561 11.318 1.00 0.00 C ATOM 118 SG CYS A 109 -0.901 -10.442 10.209 1.00 0.00 S ATOM 0 H CYS A 109 -3.457 -10.791 8.920 1.00 0.00 H new ATOM 0 HA CYS A 109 -4.249 -9.674 11.546 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -2.094 -10.184 12.308 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.641 -11.605 11.440 1.00 0.00 H new ATOM 123 N THR A 110 -2.468 -8.308 9.127 1.00 0.00 N ATOM 124 CA THR A 110 -2.001 -7.046 8.582 1.00 0.00 C ATOM 125 C THR A 110 -0.484 -7.078 8.384 1.00 0.00 C ATOM 126 O THR A 110 0.139 -6.042 8.157 1.00 0.00 O ATOM 127 CB THR A 110 -2.468 -5.926 9.514 1.00 0.00 C ATOM 128 OG1 THR A 110 -2.177 -4.731 8.795 1.00 0.00 O ATOM 129 CG2 THR A 110 -1.610 -5.819 10.777 1.00 0.00 C ATOM 0 H THR A 110 -2.280 -9.121 8.541 1.00 0.00 H new ATOM 0 HA THR A 110 -2.422 -6.863 7.593 1.00 0.00 H new ATOM 0 HB THR A 110 -3.507 -6.098 9.794 1.00 0.00 H new ATOM 0 HG1 THR A 110 -1.316 -4.827 8.336 1.00 0.00 H new ATOM 0 HG21 THR A 110 -1.984 -5.009 11.403 1.00 0.00 H new ATOM 0 HG22 THR A 110 -1.658 -6.757 11.330 1.00 0.00 H new ATOM 0 HG23 THR A 110 -0.576 -5.614 10.498 1.00 0.00 H new ATOM 137 N ARG A 111 0.067 -8.279 8.478 1.00 0.00 N ATOM 138 CA ARG A 111 1.499 -8.461 8.312 1.00 0.00 C ATOM 139 C ARG A 111 1.911 -8.151 6.871 1.00 0.00 C ATOM 140 O ARG A 111 1.448 -8.802 5.937 1.00 0.00 O ATOM 141 CB ARG A 111 1.917 -9.892 8.658 1.00 0.00 C ATOM 142 CG ARG A 111 2.364 -9.995 10.117 1.00 0.00 C ATOM 143 CD ARG A 111 3.826 -10.435 10.213 1.00 0.00 C ATOM 144 NE ARG A 111 4.625 -9.394 10.897 1.00 0.00 N ATOM 145 CZ ARG A 111 5.941 -9.490 11.131 1.00 0.00 C ATOM 146 NH1 ARG A 111 6.720 -10.189 10.297 1.00 0.00 N ATOM 147 NH2 ARG A 111 6.477 -8.886 12.200 1.00 0.00 N ATOM 0 H ARG A 111 -0.453 -9.136 8.667 1.00 0.00 H new ATOM 0 HA ARG A 111 2.001 -7.773 8.993 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.083 -10.571 8.481 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.729 -10.206 8.002 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.238 -9.030 10.609 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.731 -10.707 10.646 1.00 0.00 H new ATOM 0 HD2 ARG A 111 3.896 -11.376 10.759 1.00 0.00 H new ATOM 0 HD3 ARG A 111 4.226 -10.615 9.215 1.00 0.00 H new ATOM 0 HE ARG A 111 4.144 -8.551 11.210 1.00 0.00 H new ATOM 0 HH11 ARG A 111 6.312 -10.649 9.483 1.00 0.00 H new ATOM 0 HH12 ARG A 111 7.722 -10.262 10.475 1.00 0.00 H new ATOM 0 HH21 ARG A 111 5.883 -8.353 12.836 1.00 0.00 H new ATOM 0 HH22 ARG A 111 7.479 -8.959 12.378 1.00 0.00 H new ATOM 161 N ALA A 112 2.775 -7.157 6.737 1.00 0.00 N ATOM 162 CA ALA A 112 3.254 -6.752 5.427 1.00 0.00 C ATOM 163 C ALA A 112 4.546 -7.507 5.105 1.00 0.00 C ATOM 164 O ALA A 112 5.361 -7.756 5.991 1.00 0.00 O ATOM 165 CB ALA A 112 3.444 -5.235 5.397 1.00 0.00 C ATOM 0 H ALA A 112 3.156 -6.619 7.515 1.00 0.00 H new ATOM 0 HA ALA A 112 2.523 -7.004 4.658 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.803 -4.933 4.413 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.492 -4.745 5.602 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.172 -4.944 6.154 1.00 0.00 H new ATOM 171 N PHE A 113 4.691 -7.852 3.834 1.00 0.00 N ATOM 172 CA PHE A 113 5.869 -8.574 3.384 1.00 0.00 C ATOM 173 C PHE A 113 6.441 -7.950 2.109 1.00 0.00 C ATOM 174 O PHE A 113 5.732 -7.257 1.381 1.00 0.00 O ATOM 175 CB PHE A 113 5.427 -10.007 3.082 1.00 0.00 C ATOM 176 CG PHE A 113 5.043 -10.815 4.324 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.011 -11.380 5.094 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.734 -10.968 4.657 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.655 -12.128 6.246 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.377 -11.717 5.809 1.00 0.00 C ATOM 181 CZ PHE A 113 4.345 -12.282 6.580 1.00 0.00 C ATOM 0 H PHE A 113 4.012 -7.645 3.101 1.00 0.00 H new ATOM 0 HA PHE A 113 6.642 -8.540 4.152 1.00 0.00 H new ATOM 0 HB2 PHE A 113 4.575 -9.978 2.402 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.233 -10.523 2.561 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.051 -11.259 4.829 1.00 0.00 H new ATOM 0 HD2 PHE A 113 2.965 -10.520 4.045 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.424 -12.575 6.858 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.337 -11.838 6.073 1.00 0.00 H new ATOM 0 HZ PHE A 113 4.074 -12.852 7.456 1.00 0.00 H new ATOM 191 N ALA A 114 7.718 -8.218 1.880 1.00 0.00 N ATOM 192 CA ALA A 114 8.393 -7.691 0.706 1.00 0.00 C ATOM 193 C ALA A 114 8.172 -8.641 -0.473 1.00 0.00 C ATOM 194 O ALA A 114 7.947 -8.197 -1.598 1.00 0.00 O ATOM 195 CB ALA A 114 9.876 -7.486 1.019 1.00 0.00 C ATOM 0 H ALA A 114 8.303 -8.793 2.487 1.00 0.00 H new ATOM 0 HA ALA A 114 7.981 -6.721 0.429 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.382 -7.091 0.138 1.00 0.00 H new ATOM 0 HB2 ALA A 114 9.980 -6.781 1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.324 -8.440 1.298 1.00 0.00 H new ATOM 201 N ARG A 115 8.245 -9.929 -0.176 1.00 0.00 N ATOM 202 CA ARG A 115 8.055 -10.946 -1.198 1.00 0.00 C ATOM 203 C ARG A 115 6.664 -11.570 -1.073 1.00 0.00 C ATOM 204 O ARG A 115 6.302 -12.084 -0.016 1.00 0.00 O ATOM 205 CB ARG A 115 9.112 -12.045 -1.082 1.00 0.00 C ATOM 206 CG ARG A 115 10.435 -11.483 -0.558 1.00 0.00 C ATOM 207 CD ARG A 115 10.925 -10.327 -1.435 1.00 0.00 C ATOM 208 NE ARG A 115 12.232 -9.838 -0.943 1.00 0.00 N ATOM 209 CZ ARG A 115 12.879 -8.783 -1.455 1.00 0.00 C ATOM 210 NH1 ARG A 115 12.691 -8.438 -2.737 1.00 0.00 N ATOM 211 NH2 ARG A 115 13.717 -8.073 -0.687 1.00 0.00 N ATOM 0 H ARG A 115 8.433 -10.293 0.758 1.00 0.00 H new ATOM 0 HA ARG A 115 8.154 -10.463 -2.170 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.755 -12.828 -0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 115 9.270 -12.506 -2.057 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.307 -11.137 0.468 1.00 0.00 H new ATOM 0 HG3 ARG A 115 11.187 -12.272 -0.537 1.00 0.00 H new ATOM 0 HD2 ARG A 115 11.017 -10.658 -2.469 1.00 0.00 H new ATOM 0 HD3 ARG A 115 10.196 -9.516 -1.423 1.00 0.00 H new ATOM 0 HE ARG A 115 12.667 -10.335 -0.166 1.00 0.00 H new ATOM 0 HH11 ARG A 115 12.055 -8.979 -3.323 1.00 0.00 H new ATOM 0 HH12 ARG A 115 13.184 -7.634 -3.126 1.00 0.00 H new ATOM 0 HH21 ARG A 115 13.862 -8.336 0.288 1.00 0.00 H new ATOM 0 HH22 ARG A 115 14.210 -7.270 -1.077 1.00 0.00 H new ATOM 225 N GLN A 116 5.922 -11.504 -2.168 1.00 0.00 N ATOM 226 CA GLN A 116 4.578 -12.056 -2.196 1.00 0.00 C ATOM 227 C GLN A 116 4.550 -13.419 -1.502 1.00 0.00 C ATOM 228 O GLN A 116 3.786 -13.625 -0.560 1.00 0.00 O ATOM 229 CB GLN A 116 4.057 -12.161 -3.631 1.00 0.00 C ATOM 230 CG GLN A 116 3.652 -10.788 -4.169 1.00 0.00 C ATOM 231 CD GLN A 116 4.816 -10.122 -4.904 1.00 0.00 C ATOM 232 OE1 GLN A 116 5.858 -9.834 -4.338 1.00 0.00 O ATOM 233 NE2 GLN A 116 4.582 -9.893 -6.193 1.00 0.00 N ATOM 0 H GLN A 116 6.226 -11.077 -3.043 1.00 0.00 H new ATOM 0 HA GLN A 116 3.917 -11.380 -1.654 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.827 -12.593 -4.270 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.201 -12.835 -3.662 1.00 0.00 H new ATOM 0 HG2 GLN A 116 2.804 -10.894 -4.845 1.00 0.00 H new ATOM 0 HG3 GLN A 116 3.326 -10.153 -3.346 1.00 0.00 H new ATOM 0 HE21 GLN A 116 3.687 -10.159 -6.604 1.00 0.00 H new ATOM 0 HE22 GLN A 116 5.297 -9.451 -6.771 1.00 0.00 H new ATOM 242 N GLU A 117 5.393 -14.316 -1.993 1.00 0.00 N ATOM 243 CA GLU A 117 5.474 -15.654 -1.433 1.00 0.00 C ATOM 244 C GLU A 117 5.447 -15.590 0.096 1.00 0.00 C ATOM 245 O GLU A 117 4.760 -16.380 0.741 1.00 0.00 O ATOM 246 CB GLU A 117 6.725 -16.382 -1.929 1.00 0.00 C ATOM 247 CG GLU A 117 7.275 -17.321 -0.855 1.00 0.00 C ATOM 248 CD GLU A 117 8.113 -18.438 -1.481 1.00 0.00 C ATOM 249 OE1 GLU A 117 7.712 -18.909 -2.568 1.00 0.00 O ATOM 250 OE2 GLU A 117 9.135 -18.798 -0.858 1.00 0.00 O ATOM 0 H GLU A 117 6.026 -14.142 -2.773 1.00 0.00 H new ATOM 0 HA GLU A 117 4.607 -16.222 -1.770 1.00 0.00 H new ATOM 0 HB2 GLU A 117 6.486 -16.951 -2.827 1.00 0.00 H new ATOM 0 HB3 GLU A 117 7.488 -15.654 -2.206 1.00 0.00 H new ATOM 0 HG2 GLU A 117 7.884 -16.756 -0.150 1.00 0.00 H new ATOM 0 HG3 GLU A 117 6.451 -17.754 -0.288 1.00 0.00 H new ATOM 257 N ALA A 118 6.206 -14.645 0.630 1.00 0.00 N ATOM 258 CA ALA A 118 6.278 -14.468 2.071 1.00 0.00 C ATOM 259 C ALA A 118 4.866 -14.286 2.630 1.00 0.00 C ATOM 260 O ALA A 118 4.561 -14.757 3.724 1.00 0.00 O ATOM 261 CB ALA A 118 7.190 -13.283 2.394 1.00 0.00 C ATOM 0 H ALA A 118 6.777 -13.994 0.091 1.00 0.00 H new ATOM 0 HA ALA A 118 6.708 -15.350 2.545 1.00 0.00 H new ATOM 0 HB1 ALA A 118 7.244 -13.150 3.474 1.00 0.00 H new ATOM 0 HB2 ALA A 118 8.189 -13.475 2.001 1.00 0.00 H new ATOM 0 HB3 ALA A 118 6.788 -12.379 1.937 1.00 0.00 H new ATOM 267 N LEU A 119 4.040 -13.602 1.852 1.00 0.00 N ATOM 268 CA LEU A 119 2.666 -13.351 2.255 1.00 0.00 C ATOM 269 C LEU A 119 1.867 -14.654 2.164 1.00 0.00 C ATOM 270 O LEU A 119 1.403 -15.174 3.178 1.00 0.00 O ATOM 271 CB LEU A 119 2.068 -12.205 1.439 1.00 0.00 C ATOM 272 CG LEU A 119 0.540 -12.141 1.391 1.00 0.00 C ATOM 273 CD1 LEU A 119 -0.056 -12.215 2.798 1.00 0.00 C ATOM 274 CD2 LEU A 119 0.067 -10.900 0.633 1.00 0.00 C ATOM 0 H LEU A 119 4.296 -13.214 0.944 1.00 0.00 H new ATOM 0 HA LEU A 119 2.628 -13.024 3.294 1.00 0.00 H new ATOM 0 HB2 LEU A 119 2.439 -11.264 1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.441 -12.280 0.417 1.00 0.00 H new ATOM 0 HG LEU A 119 0.179 -13.011 0.842 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.143 -12.167 2.736 1.00 0.00 H new ATOM 0 HD12 LEU A 119 0.240 -13.152 3.270 1.00 0.00 H new ATOM 0 HD13 LEU A 119 0.310 -11.378 3.393 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.023 -10.879 0.614 1.00 0.00 H new ATOM 0 HD22 LEU A 119 0.439 -10.005 1.132 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.447 -10.930 -0.388 1.00 0.00 H new ATOM 286 N LYS A 120 1.733 -15.144 0.941 1.00 0.00 N ATOM 287 CA LYS A 120 0.999 -16.375 0.704 1.00 0.00 C ATOM 288 C LYS A 120 1.382 -17.405 1.768 1.00 0.00 C ATOM 289 O LYS A 120 0.517 -17.942 2.458 1.00 0.00 O ATOM 290 CB LYS A 120 1.216 -16.861 -0.730 1.00 0.00 C ATOM 291 CG LYS A 120 -0.120 -17.122 -1.430 1.00 0.00 C ATOM 292 CD LYS A 120 -0.019 -16.833 -2.928 1.00 0.00 C ATOM 293 CE LYS A 120 -1.251 -17.352 -3.672 1.00 0.00 C ATOM 294 NZ LYS A 120 -1.588 -18.722 -3.222 1.00 0.00 N ATOM 0 H LYS A 120 2.121 -14.711 0.103 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.073 -16.203 0.798 1.00 0.00 H new ATOM 0 HB2 LYS A 120 1.783 -16.116 -1.288 1.00 0.00 H new ATOM 0 HB3 LYS A 120 1.811 -17.774 -0.722 1.00 0.00 H new ATOM 0 HG2 LYS A 120 -0.419 -18.159 -1.275 1.00 0.00 H new ATOM 0 HG3 LYS A 120 -0.895 -16.497 -0.987 1.00 0.00 H new ATOM 0 HD2 LYS A 120 0.082 -15.760 -3.089 1.00 0.00 H new ATOM 0 HD3 LYS A 120 0.878 -17.301 -3.332 1.00 0.00 H new ATOM 0 HE2 LYS A 120 -2.096 -16.687 -3.497 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -1.062 -17.351 -4.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -2.197 -19.180 -3.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -0.714 -19.274 -3.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -2.090 -18.675 -2.312 1.00 0.00 H new ATOM 308 N ARG A 121 2.681 -17.650 1.868 1.00 0.00 N ATOM 309 CA ARG A 121 3.189 -18.606 2.836 1.00 0.00 C ATOM 310 C ARG A 121 2.707 -18.246 4.243 1.00 0.00 C ATOM 311 O ARG A 121 2.457 -19.129 5.062 1.00 0.00 O ATOM 312 CB ARG A 121 4.719 -18.641 2.825 1.00 0.00 C ATOM 313 CG ARG A 121 5.233 -19.918 2.156 1.00 0.00 C ATOM 314 CD ARG A 121 6.706 -20.158 2.493 1.00 0.00 C ATOM 315 NE ARG A 121 7.350 -20.941 1.415 1.00 0.00 N ATOM 316 CZ ARG A 121 7.193 -22.261 1.248 1.00 0.00 C ATOM 317 NH1 ARG A 121 6.658 -23.002 2.230 1.00 0.00 N ATOM 318 NH2 ARG A 121 7.570 -22.841 0.100 1.00 0.00 N ATOM 0 H ARG A 121 3.396 -17.203 1.294 1.00 0.00 H new ATOM 0 HA ARG A 121 2.811 -19.590 2.558 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.103 -17.769 2.295 1.00 0.00 H new ATOM 0 HB3 ARG A 121 5.095 -18.584 3.847 1.00 0.00 H new ATOM 0 HG2 ARG A 121 4.638 -20.770 2.484 1.00 0.00 H new ATOM 0 HG3 ARG A 121 5.111 -19.841 1.076 1.00 0.00 H new ATOM 0 HD2 ARG A 121 7.219 -19.205 2.618 1.00 0.00 H new ATOM 0 HD3 ARG A 121 6.789 -20.691 3.440 1.00 0.00 H new ATOM 0 HE ARG A 121 7.951 -20.444 0.758 1.00 0.00 H new ATOM 0 HH11 ARG A 121 6.371 -22.560 3.103 1.00 0.00 H new ATOM 0 HH12 ARG A 121 6.538 -24.007 2.103 1.00 0.00 H new ATOM 0 HH21 ARG A 121 7.977 -22.277 -0.647 1.00 0.00 H new ATOM 0 HH22 ARG A 121 7.450 -23.846 -0.027 1.00 0.00 H new ATOM 332 N HIS A 122 2.587 -16.947 4.478 1.00 0.00 N ATOM 333 CA HIS A 122 2.138 -16.460 5.771 1.00 0.00 C ATOM 334 C HIS A 122 0.658 -16.800 5.962 1.00 0.00 C ATOM 335 O HIS A 122 0.281 -17.408 6.963 1.00 0.00 O ATOM 336 CB HIS A 122 2.426 -14.964 5.918 1.00 0.00 C ATOM 337 CG HIS A 122 1.691 -14.307 7.062 1.00 0.00 C ATOM 338 ND1 HIS A 122 2.215 -14.220 8.339 1.00 0.00 N ATOM 339 CD2 HIS A 122 0.467 -13.705 7.106 1.00 0.00 C ATOM 340 CE1 HIS A 122 1.338 -13.593 9.109 1.00 0.00 C ATOM 341 NE2 HIS A 122 0.255 -13.276 8.344 1.00 0.00 N ATOM 0 H HIS A 122 2.793 -16.218 3.795 1.00 0.00 H new ATOM 0 HA HIS A 122 2.695 -16.958 6.565 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.498 -14.823 6.059 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.158 -14.460 4.990 1.00 0.00 H new ATOM 0 HD1 HIS A 122 3.122 -14.578 8.637 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.214 -13.596 6.275 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.460 -13.372 10.159 1.00 0.00 H new ATOM 349 N TYR A 123 -0.141 -16.393 4.987 1.00 0.00 N ATOM 350 CA TYR A 123 -1.570 -16.648 5.034 1.00 0.00 C ATOM 351 C TYR A 123 -1.856 -18.108 5.393 1.00 0.00 C ATOM 352 O TYR A 123 -2.880 -18.412 6.003 1.00 0.00 O ATOM 353 CB TYR A 123 -2.096 -16.369 3.625 1.00 0.00 C ATOM 354 CG TYR A 123 -3.176 -15.288 3.565 1.00 0.00 C ATOM 355 CD1 TYR A 123 -4.394 -15.496 4.181 1.00 0.00 C ATOM 356 CD2 TYR A 123 -2.934 -14.105 2.897 1.00 0.00 C ATOM 357 CE1 TYR A 123 -5.411 -14.479 4.125 1.00 0.00 C ATOM 358 CE2 TYR A 123 -3.951 -13.088 2.841 1.00 0.00 C ATOM 359 CZ TYR A 123 -5.141 -13.325 3.458 1.00 0.00 C ATOM 360 OH TYR A 123 -6.101 -12.364 3.405 1.00 0.00 O ATOM 0 H TYR A 123 0.175 -15.888 4.159 1.00 0.00 H new ATOM 0 HA TYR A 123 -2.046 -16.022 5.789 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.262 -16.070 2.990 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.498 -17.293 3.209 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.584 -16.421 4.705 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.981 -13.942 2.416 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.368 -14.629 4.602 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.774 -12.158 2.321 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.790 -11.622 2.845 1.00 0.00 H new ATOM 370 N ARG A 124 -0.932 -18.972 4.998 1.00 0.00 N ATOM 371 CA ARG A 124 -1.072 -20.392 5.271 1.00 0.00 C ATOM 372 C ARG A 124 -1.081 -20.645 6.780 1.00 0.00 C ATOM 373 O ARG A 124 -1.594 -21.664 7.239 1.00 0.00 O ATOM 374 CB ARG A 124 0.068 -21.190 4.634 1.00 0.00 C ATOM 375 CG ARG A 124 0.480 -22.365 5.525 1.00 0.00 C ATOM 376 CD ARG A 124 1.542 -21.936 6.538 1.00 0.00 C ATOM 377 NE ARG A 124 2.823 -21.670 5.847 1.00 0.00 N ATOM 378 CZ ARG A 124 3.950 -21.296 6.469 1.00 0.00 C ATOM 379 NH1 ARG A 124 4.021 -21.338 7.806 1.00 0.00 N ATOM 380 NH2 ARG A 124 5.005 -20.882 5.754 1.00 0.00 N ATOM 0 H ARG A 124 -0.084 -18.716 4.492 1.00 0.00 H new ATOM 0 HA ARG A 124 -2.017 -20.721 4.839 1.00 0.00 H new ATOM 0 HB2 ARG A 124 -0.244 -21.561 3.658 1.00 0.00 H new ATOM 0 HB3 ARG A 124 0.925 -20.537 4.468 1.00 0.00 H new ATOM 0 HG2 ARG A 124 -0.393 -22.752 6.050 1.00 0.00 H new ATOM 0 HG3 ARG A 124 0.867 -23.176 4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 124 1.212 -21.042 7.066 1.00 0.00 H new ATOM 0 HD3 ARG A 124 1.678 -22.716 7.287 1.00 0.00 H new ATOM 0 HE ARG A 124 2.850 -21.778 4.833 1.00 0.00 H new ATOM 0 HH11 ARG A 124 3.218 -21.654 8.350 1.00 0.00 H new ATOM 0 HH12 ARG A 124 4.878 -21.054 8.280 1.00 0.00 H new ATOM 0 HH21 ARG A 124 4.951 -20.851 4.736 1.00 0.00 H new ATOM 0 HH22 ARG A 124 5.862 -20.598 6.228 1.00 0.00 H new ATOM 394 N SER A 125 -0.506 -19.700 7.510 1.00 0.00 N ATOM 395 CA SER A 125 -0.441 -19.808 8.957 1.00 0.00 C ATOM 396 C SER A 125 -1.816 -19.525 9.565 1.00 0.00 C ATOM 397 O SER A 125 -2.151 -20.054 10.623 1.00 0.00 O ATOM 398 CB SER A 125 0.602 -18.849 9.534 1.00 0.00 C ATOM 399 OG SER A 125 0.232 -17.485 9.353 1.00 0.00 O ATOM 0 H SER A 125 -0.081 -18.856 7.126 1.00 0.00 H new ATOM 0 HA SER A 125 -0.141 -20.825 9.211 1.00 0.00 H new ATOM 0 HB2 SER A 125 0.731 -19.051 10.597 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.565 -19.030 9.056 1.00 0.00 H new ATOM 0 HG SER A 125 -0.119 -17.359 8.447 1.00 0.00 H new ATOM 405 N HIS A 126 -2.575 -18.691 8.869 1.00 0.00 N ATOM 406 CA HIS A 126 -3.907 -18.333 9.327 1.00 0.00 C ATOM 407 C HIS A 126 -4.876 -19.480 9.037 1.00 0.00 C ATOM 408 O HIS A 126 -5.688 -19.840 9.888 1.00 0.00 O ATOM 409 CB HIS A 126 -4.355 -17.007 8.707 1.00 0.00 C ATOM 410 CG HIS A 126 -3.589 -15.805 9.207 1.00 0.00 C ATOM 411 ND1 HIS A 126 -3.429 -15.525 10.552 1.00 0.00 N ATOM 412 CD2 HIS A 126 -2.942 -14.816 8.527 1.00 0.00 C ATOM 413 CE1 HIS A 126 -2.716 -14.414 10.666 1.00 0.00 C ATOM 414 NE2 HIS A 126 -2.415 -13.976 9.410 1.00 0.00 N ATOM 0 H HIS A 126 -2.293 -18.253 7.992 1.00 0.00 H new ATOM 0 HA HIS A 126 -3.895 -18.179 10.406 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.247 -17.069 7.624 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.415 -16.861 8.914 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.797 -16.080 11.325 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -2.870 -14.730 7.453 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.424 -13.939 11.591 1.00 0.00 H new ATOM 422 N THR A 127 -4.759 -20.022 7.834 1.00 0.00 N ATOM 423 CA THR A 127 -5.615 -21.121 7.422 1.00 0.00 C ATOM 424 C THR A 127 -5.937 -22.023 8.616 1.00 0.00 C ATOM 425 O THR A 127 -7.045 -22.548 8.720 1.00 0.00 O ATOM 426 CB THR A 127 -4.920 -21.858 6.275 1.00 0.00 C ATOM 427 OG1 THR A 127 -4.511 -20.817 5.391 1.00 0.00 O ATOM 428 CG2 THR A 127 -5.893 -22.694 5.441 1.00 0.00 C ATOM 0 H THR A 127 -4.084 -19.720 7.131 1.00 0.00 H new ATOM 0 HA THR A 127 -6.577 -20.758 7.059 1.00 0.00 H new ATOM 0 HB THR A 127 -4.140 -22.504 6.678 1.00 0.00 H new ATOM 0 HG1 THR A 127 -4.195 -21.208 4.550 1.00 0.00 H new ATOM 0 HG21 THR A 127 -5.348 -23.196 4.641 1.00 0.00 H new ATOM 0 HG22 THR A 127 -6.371 -23.439 6.077 1.00 0.00 H new ATOM 0 HG23 THR A 127 -6.654 -22.044 5.009 1.00 0.00 H new ATOM 436 N ASN A 128 -4.950 -22.174 9.486 1.00 0.00 N ATOM 437 CA ASN A 128 -5.114 -23.002 10.668 1.00 0.00 C ATOM 438 C ASN A 128 -3.840 -22.939 11.512 1.00 0.00 C ATOM 439 O ASN A 128 -2.837 -23.569 11.178 1.00 0.00 O ATOM 440 CB ASN A 128 -5.356 -24.464 10.287 1.00 0.00 C ATOM 441 CG ASN A 128 -6.537 -25.046 11.066 1.00 0.00 C ATOM 442 OD1 ASN A 128 -6.408 -25.993 11.826 1.00 0.00 O ATOM 443 ND2 ASN A 128 -7.693 -24.430 10.837 1.00 0.00 N ATOM 0 H ASN A 128 -4.033 -21.737 9.396 1.00 0.00 H new ATOM 0 HA ASN A 128 -5.973 -22.627 11.225 1.00 0.00 H new ATOM 0 HB2 ASN A 128 -5.550 -24.537 9.217 1.00 0.00 H new ATOM 0 HB3 ASN A 128 -4.459 -25.049 10.489 1.00 0.00 H new ATOM 0 HD21 ASN A 128 -8.541 -24.744 11.310 1.00 0.00 H new ATOM 0 HD22 ASN A 128 -7.732 -23.643 10.189 1.00 0.00 H new ATOM 450 N GLU A 129 -3.919 -22.172 12.589 1.00 0.00 N ATOM 451 CA GLU A 129 -2.784 -22.018 13.484 1.00 0.00 C ATOM 452 C GLU A 129 -2.415 -23.363 14.111 1.00 0.00 C ATOM 453 O GLU A 129 -2.793 -23.647 15.247 1.00 0.00 O ATOM 454 CB GLU A 129 -3.074 -20.971 14.561 1.00 0.00 C ATOM 455 CG GLU A 129 -2.846 -19.556 14.027 1.00 0.00 C ATOM 456 CD GLU A 129 -4.140 -18.970 13.458 1.00 0.00 C ATOM 457 OE1 GLU A 129 -4.677 -19.591 12.515 1.00 0.00 O ATOM 458 OE2 GLU A 129 -4.562 -17.915 13.977 1.00 0.00 O ATOM 0 H GLU A 129 -4.752 -21.650 12.863 1.00 0.00 H new ATOM 0 HA GLU A 129 -1.932 -21.666 12.902 1.00 0.00 H new ATOM 0 HB2 GLU A 129 -4.104 -21.072 14.904 1.00 0.00 H new ATOM 0 HB3 GLU A 129 -2.432 -21.145 15.425 1.00 0.00 H new ATOM 0 HG2 GLU A 129 -2.474 -18.917 14.828 1.00 0.00 H new ATOM 0 HG3 GLU A 129 -2.079 -19.575 13.252 1.00 0.00 H new ATOM 465 N LYS A 130 -1.683 -24.157 13.343 1.00 0.00 N ATOM 466 CA LYS A 130 -1.260 -25.467 13.810 1.00 0.00 C ATOM 467 C LYS A 130 -0.235 -26.045 12.831 1.00 0.00 C ATOM 468 O LYS A 130 0.009 -27.250 12.823 1.00 0.00 O ATOM 469 CB LYS A 130 -2.471 -26.372 14.038 1.00 0.00 C ATOM 470 CG LYS A 130 -3.358 -26.425 12.792 1.00 0.00 C ATOM 471 CD LYS A 130 -2.969 -27.600 11.891 1.00 0.00 C ATOM 472 CE LYS A 130 -4.125 -28.591 11.753 1.00 0.00 C ATOM 473 NZ LYS A 130 -4.070 -29.606 12.829 1.00 0.00 N ATOM 0 H LYS A 130 -1.372 -23.919 12.401 1.00 0.00 H new ATOM 0 HA LYS A 130 -0.767 -25.385 14.779 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -2.135 -27.377 14.293 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -3.050 -26.005 14.885 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -4.403 -26.520 13.089 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -3.268 -25.491 12.237 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -2.684 -27.229 10.907 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -2.098 -28.107 12.305 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -5.075 -28.058 11.796 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -4.078 -29.081 10.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -4.862 -30.271 12.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -3.171 -30.126 12.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -4.138 -29.135 13.754 1.00 0.00 H new TER 487 LYS A 130 HETATM 488 ZN ZN A 1 -1.380 -12.331 8.972 1.00 0.00 ZN