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= 0.16 USER MOD Single : A 110 THR OG1 : rot -9:sc= 0.718! USER MOD Single : A 116 GLN : amide:sc= -7.29! C(o=-7.3!,f=-6.2!) USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 TYR OH : rot 30:sc= -0.344 USER MOD Single : A 125 SER OG : rot -86:sc= 0.662 USER MOD Single : A 127 THR OG1 : rot -130:sc= -2.85! USER MOD Single : A 128 ASN : amide:sc= -3.54! C(o=-3.5!,f=-8.3!) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 102 -0.805 0.392 -2.382 1.00 0.00 N ATOM 2 CA ARG A 102 -0.768 -0.985 -2.842 1.00 0.00 C ATOM 3 C ARG A 102 0.506 -1.675 -2.351 1.00 0.00 C ATOM 4 O ARG A 102 1.610 -1.175 -2.567 1.00 0.00 O ATOM 5 CB ARG A 102 -0.822 -1.058 -4.369 1.00 0.00 C ATOM 6 CG ARG A 102 -0.705 -2.504 -4.855 1.00 0.00 C ATOM 7 CD ARG A 102 -0.584 -2.562 -6.379 1.00 0.00 C ATOM 8 NE ARG A 102 0.721 -2.010 -6.806 1.00 0.00 N ATOM 9 CZ ARG A 102 1.844 -2.091 -6.080 1.00 0.00 C ATOM 10 NH1 ARG A 102 2.561 -3.223 -6.082 1.00 0.00 N ATOM 11 NH2 ARG A 102 2.252 -1.041 -5.355 1.00 0.00 N ATOM 0 HA ARG A 102 -1.642 -1.494 -2.434 1.00 0.00 H new ATOM 0 HB2 ARG A 102 -1.758 -0.626 -4.724 1.00 0.00 H new ATOM 0 HB3 ARG A 102 -0.014 -0.462 -4.794 1.00 0.00 H new ATOM 0 HG2 ARG A 102 0.166 -2.975 -4.399 1.00 0.00 H new ATOM 0 HG3 ARG A 102 -1.579 -3.071 -4.534 1.00 0.00 H new ATOM 0 HD2 ARG A 102 -0.681 -3.593 -6.720 1.00 0.00 H new ATOM 0 HD3 ARG A 102 -1.395 -1.996 -6.838 1.00 0.00 H new ATOM 0 HE ARG A 102 0.768 -1.539 -7.709 1.00 0.00 H new ATOM 0 HH11 ARG A 102 2.252 -4.022 -6.636 1.00 0.00 H new ATOM 0 HH12 ARG A 102 3.416 -3.286 -5.530 1.00 0.00 H new ATOM 0 HH21 ARG A 102 1.707 -0.179 -5.355 1.00 0.00 H new ATOM 0 HH22 ARG A 102 3.107 -1.104 -4.803 1.00 0.00 H new ATOM 25 N SER A 103 0.312 -2.812 -1.699 1.00 0.00 N ATOM 26 CA SER A 103 1.433 -3.574 -1.175 1.00 0.00 C ATOM 27 C SER A 103 0.944 -4.921 -0.638 1.00 0.00 C ATOM 28 O SER A 103 -0.257 -5.128 -0.472 1.00 0.00 O ATOM 29 CB SER A 103 2.162 -2.798 -0.076 1.00 0.00 C ATOM 30 OG SER A 103 3.426 -2.310 -0.516 1.00 0.00 O ATOM 0 H SER A 103 -0.604 -3.224 -1.522 1.00 0.00 H new ATOM 0 HA SER A 103 2.138 -3.748 -1.988 1.00 0.00 H new ATOM 0 HB2 SER A 103 1.543 -1.961 0.248 1.00 0.00 H new ATOM 0 HB3 SER A 103 2.304 -3.444 0.790 1.00 0.00 H new ATOM 0 HG SER A 103 3.303 -1.761 -1.319 1.00 0.00 H new ATOM 36 N PHE A 104 1.900 -5.802 -0.382 1.00 0.00 N ATOM 37 CA PHE A 104 1.581 -7.124 0.132 1.00 0.00 C ATOM 38 C PHE A 104 1.357 -7.084 1.645 1.00 0.00 C ATOM 39 O PHE A 104 2.312 -7.119 2.419 1.00 0.00 O ATOM 40 CB PHE A 104 2.782 -8.022 -0.171 1.00 0.00 C ATOM 41 CG PHE A 104 3.343 -7.856 -1.583 1.00 0.00 C ATOM 42 CD1 PHE A 104 2.549 -8.083 -2.663 1.00 0.00 C ATOM 43 CD2 PHE A 104 4.639 -7.480 -1.760 1.00 0.00 C ATOM 44 CE1 PHE A 104 3.070 -7.927 -3.974 1.00 0.00 C ATOM 45 CE2 PHE A 104 5.160 -7.325 -3.071 1.00 0.00 C ATOM 46 CZ PHE A 104 4.365 -7.553 -4.151 1.00 0.00 C ATOM 0 H PHE A 104 2.895 -5.627 -0.521 1.00 0.00 H new ATOM 0 HA PHE A 104 0.668 -7.495 -0.333 1.00 0.00 H new ATOM 0 HB2 PHE A 104 3.572 -7.810 0.550 1.00 0.00 H new ATOM 0 HB3 PHE A 104 2.490 -9.062 -0.027 1.00 0.00 H new ATOM 0 HD1 PHE A 104 1.521 -8.382 -2.523 1.00 0.00 H new ATOM 0 HD2 PHE A 104 5.271 -7.300 -0.903 1.00 0.00 H new ATOM 0 HE1 PHE A 104 2.438 -8.105 -4.831 1.00 0.00 H new ATOM 0 HE2 PHE A 104 6.188 -7.026 -3.211 1.00 0.00 H new ATOM 0 HZ PHE A 104 4.762 -7.437 -5.149 1.00 0.00 H new ATOM 56 N VAL A 105 0.089 -7.011 2.022 1.00 0.00 N ATOM 57 CA VAL A 105 -0.273 -6.966 3.428 1.00 0.00 C ATOM 58 C VAL A 105 -1.203 -8.138 3.749 1.00 0.00 C ATOM 59 O VAL A 105 -1.982 -8.567 2.899 1.00 0.00 O ATOM 60 CB VAL A 105 -0.886 -5.606 3.768 1.00 0.00 C ATOM 61 CG1 VAL A 105 -1.396 -5.580 5.210 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.114 -4.476 3.519 1.00 0.00 C ATOM 0 H VAL A 105 -0.701 -6.982 1.377 1.00 0.00 H new ATOM 0 HA VAL A 105 0.613 -7.073 4.054 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.739 -5.449 3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -1.827 -4.602 5.426 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -2.157 -6.349 5.341 1.00 0.00 H new ATOM 0 HG13 VAL A 105 -0.568 -5.770 5.892 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.347 -3.520 3.769 1.00 0.00 H new ATOM 0 HG22 VAL A 105 0.996 -4.627 4.142 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.407 -4.474 2.469 1.00 0.00 H new ATOM 72 N CYS A 106 -1.090 -8.623 4.977 1.00 0.00 N ATOM 73 CA CYS A 106 -1.911 -9.736 5.421 1.00 0.00 C ATOM 74 C CYS A 106 -3.231 -9.177 5.955 1.00 0.00 C ATOM 75 O CYS A 106 -3.292 -8.688 7.081 1.00 0.00 O ATOM 76 CB CYS A 106 -1.190 -10.590 6.464 1.00 0.00 C ATOM 77 SG CYS A 106 -2.258 -11.983 6.981 1.00 0.00 S ATOM 0 H CYS A 106 -0.442 -8.265 5.678 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.113 -10.400 4.580 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.256 -10.971 6.051 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.930 -9.980 7.329 1.00 0.00 H new ATOM 82 N GLU A 107 -4.257 -9.268 5.119 1.00 0.00 N ATOM 83 CA GLU A 107 -5.572 -8.777 5.494 1.00 0.00 C ATOM 84 C GLU A 107 -6.039 -9.444 6.789 1.00 0.00 C ATOM 85 O GLU A 107 -6.860 -8.889 7.517 1.00 0.00 O ATOM 86 CB GLU A 107 -6.581 -9.000 4.366 1.00 0.00 C ATOM 87 CG GLU A 107 -6.300 -8.069 3.186 1.00 0.00 C ATOM 88 CD GLU A 107 -6.882 -6.676 3.436 1.00 0.00 C ATOM 89 OE1 GLU A 107 -7.356 -6.454 4.571 1.00 0.00 O ATOM 90 OE2 GLU A 107 -6.837 -5.864 2.486 1.00 0.00 O ATOM 0 H GLU A 107 -4.203 -9.674 4.185 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.502 -7.703 5.668 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.537 -10.037 4.034 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.591 -8.827 4.738 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -5.225 -7.994 3.025 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -6.730 -8.489 2.277 1.00 0.00 H new ATOM 97 N VAL A 108 -5.496 -10.627 7.037 1.00 0.00 N ATOM 98 CA VAL A 108 -5.846 -11.377 8.231 1.00 0.00 C ATOM 99 C VAL A 108 -5.387 -10.602 9.468 1.00 0.00 C ATOM 100 O VAL A 108 -6.210 -10.145 10.259 1.00 0.00 O ATOM 101 CB VAL A 108 -5.257 -12.787 8.156 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.254 -13.454 9.533 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.010 -13.641 7.134 1.00 0.00 C ATOM 0 H VAL A 108 -4.816 -11.085 6.431 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.927 -11.495 8.304 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.222 -12.701 7.824 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -4.830 -14.455 9.451 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.654 -12.861 10.223 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.276 -13.522 9.907 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.572 -14.638 7.100 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.058 -13.715 7.423 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.937 -13.179 6.149 1.00 0.00 H new ATOM 113 N CYS A 109 -4.073 -10.477 9.594 1.00 0.00 N ATOM 114 CA CYS A 109 -3.494 -9.766 10.721 1.00 0.00 C ATOM 115 C CYS A 109 -3.095 -8.365 10.250 1.00 0.00 C ATOM 116 O CYS A 109 -3.457 -7.370 10.874 1.00 0.00 O ATOM 117 CB CYS A 109 -2.310 -10.525 11.322 1.00 0.00 C ATOM 118 SG CYS A 109 -0.853 -10.382 10.225 1.00 0.00 S ATOM 0 H CYS A 109 -3.394 -10.856 8.934 1.00 0.00 H new ATOM 0 HA CYS A 109 -4.231 -9.684 11.520 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -2.074 -10.125 12.308 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.571 -11.574 11.458 1.00 0.00 H new ATOM 123 N THR A 110 -2.352 -8.334 9.153 1.00 0.00 N ATOM 124 CA THR A 110 -1.899 -7.073 8.591 1.00 0.00 C ATOM 125 C THR A 110 -0.406 -7.141 8.265 1.00 0.00 C ATOM 126 O THR A 110 0.143 -6.221 7.659 1.00 0.00 O ATOM 127 CB THR A 110 -2.255 -5.960 9.580 1.00 0.00 C ATOM 128 OG1 THR A 110 -1.654 -4.795 9.022 1.00 0.00 O ATOM 129 CG2 THR A 110 -1.557 -6.131 10.930 1.00 0.00 C ATOM 0 H THR A 110 -2.052 -9.162 8.638 1.00 0.00 H new ATOM 0 HA THR A 110 -2.397 -6.859 7.645 1.00 0.00 H new ATOM 0 HB THR A 110 -3.334 -5.939 9.731 1.00 0.00 H new ATOM 0 HG1 THR A 110 -1.081 -5.051 8.269 1.00 0.00 H new ATOM 0 HG21 THR A 110 -1.844 -5.315 11.594 1.00 0.00 H new ATOM 0 HG22 THR A 110 -1.852 -7.082 11.374 1.00 0.00 H new ATOM 0 HG23 THR A 110 -0.477 -6.118 10.785 1.00 0.00 H new ATOM 137 N ARG A 111 0.209 -8.238 8.681 1.00 0.00 N ATOM 138 CA ARG A 111 1.628 -8.437 8.441 1.00 0.00 C ATOM 139 C ARG A 111 1.963 -8.157 6.974 1.00 0.00 C ATOM 140 O ARG A 111 1.402 -8.783 6.076 1.00 0.00 O ATOM 141 CB ARG A 111 2.051 -9.866 8.789 1.00 0.00 C ATOM 142 CG ARG A 111 2.620 -9.939 10.207 1.00 0.00 C ATOM 143 CD ARG A 111 4.109 -10.289 10.182 1.00 0.00 C ATOM 144 NE ARG A 111 4.895 -9.202 10.809 1.00 0.00 N ATOM 145 CZ ARG A 111 6.229 -9.217 10.937 1.00 0.00 C ATOM 146 NH1 ARG A 111 6.914 -10.340 10.680 1.00 0.00 N ATOM 147 NH2 ARG A 111 6.878 -8.110 11.322 1.00 0.00 N ATOM 0 H ARG A 111 -0.249 -8.998 9.183 1.00 0.00 H new ATOM 0 HA ARG A 111 2.173 -7.743 9.081 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.194 -10.534 8.702 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.798 -10.212 8.075 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.476 -8.983 10.710 1.00 0.00 H new ATOM 0 HG3 ARG A 111 2.076 -10.688 10.783 1.00 0.00 H new ATOM 0 HD2 ARG A 111 4.280 -11.225 10.713 1.00 0.00 H new ATOM 0 HD3 ARG A 111 4.438 -10.441 9.154 1.00 0.00 H new ATOM 0 HE ARG A 111 4.390 -8.391 11.166 1.00 0.00 H new ATOM 0 HH11 ARG A 111 6.420 -11.183 10.387 1.00 0.00 H new ATOM 0 HH12 ARG A 111 7.929 -10.352 10.777 1.00 0.00 H new ATOM 0 HH21 ARG A 111 6.357 -7.255 11.518 1.00 0.00 H new ATOM 0 HH22 ARG A 111 7.893 -8.122 11.419 1.00 0.00 H new ATOM 161 N ALA A 112 2.874 -7.216 6.778 1.00 0.00 N ATOM 162 CA ALA A 112 3.290 -6.845 5.436 1.00 0.00 C ATOM 163 C ALA A 112 4.580 -7.587 5.083 1.00 0.00 C ATOM 164 O ALA A 112 5.417 -7.833 5.951 1.00 0.00 O ATOM 165 CB ALA A 112 3.449 -5.326 5.352 1.00 0.00 C ATOM 0 H ALA A 112 3.336 -6.699 7.526 1.00 0.00 H new ATOM 0 HA ALA A 112 2.534 -7.134 4.706 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.761 -5.048 4.345 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.497 -4.847 5.582 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.202 -4.999 6.069 1.00 0.00 H new ATOM 171 N PHE A 113 4.702 -7.923 3.807 1.00 0.00 N ATOM 172 CA PHE A 113 5.876 -8.632 3.328 1.00 0.00 C ATOM 173 C PHE A 113 6.388 -8.026 2.020 1.00 0.00 C ATOM 174 O PHE A 113 5.611 -7.474 1.242 1.00 0.00 O ATOM 175 CB PHE A 113 5.453 -10.080 3.075 1.00 0.00 C ATOM 176 CG PHE A 113 5.080 -10.851 4.343 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.053 -11.410 5.110 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.775 -10.977 4.703 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.707 -12.125 6.287 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.428 -11.691 5.879 1.00 0.00 C ATOM 181 CZ PHE A 113 4.401 -12.251 6.647 1.00 0.00 C ATOM 0 H PHE A 113 4.006 -7.717 3.090 1.00 0.00 H new ATOM 0 HA PHE A 113 6.676 -8.565 4.065 1.00 0.00 H new ATOM 0 HB2 PHE A 113 4.601 -10.085 2.395 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.266 -10.602 2.571 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.090 -11.310 4.824 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.002 -10.533 4.093 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.480 -12.569 6.896 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.391 -11.790 6.164 1.00 0.00 H new ATOM 0 HZ PHE A 113 4.137 -12.795 7.542 1.00 0.00 H new ATOM 191 N ALA A 114 7.691 -8.150 1.818 1.00 0.00 N ATOM 192 CA ALA A 114 8.316 -7.621 0.617 1.00 0.00 C ATOM 193 C ALA A 114 8.106 -8.603 -0.537 1.00 0.00 C ATOM 194 O ALA A 114 7.899 -8.191 -1.677 1.00 0.00 O ATOM 195 CB ALA A 114 9.796 -7.348 0.889 1.00 0.00 C ATOM 0 H ALA A 114 8.332 -8.609 2.465 1.00 0.00 H new ATOM 0 HA ALA A 114 7.858 -6.674 0.331 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.264 -6.951 -0.012 1.00 0.00 H new ATOM 0 HB2 ALA A 114 9.890 -6.622 1.697 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.290 -8.276 1.176 1.00 0.00 H new ATOM 201 N ARG A 115 8.166 -9.884 -0.200 1.00 0.00 N ATOM 202 CA ARG A 115 7.985 -10.928 -1.193 1.00 0.00 C ATOM 203 C ARG A 115 6.598 -11.558 -1.054 1.00 0.00 C ATOM 204 O ARG A 115 6.243 -12.056 0.013 1.00 0.00 O ATOM 205 CB ARG A 115 9.050 -12.016 -1.048 1.00 0.00 C ATOM 206 CG ARG A 115 10.397 -11.415 -0.640 1.00 0.00 C ATOM 207 CD ARG A 115 10.883 -10.404 -1.680 1.00 0.00 C ATOM 208 NE ARG A 115 12.326 -10.602 -1.941 1.00 0.00 N ATOM 209 CZ ARG A 115 12.834 -11.659 -2.591 1.00 0.00 C ATOM 210 NH1 ARG A 115 12.119 -12.262 -3.551 1.00 0.00 N ATOM 211 NH2 ARG A 115 14.057 -12.112 -2.281 1.00 0.00 N ATOM 0 H ARG A 115 8.337 -10.221 0.747 1.00 0.00 H new ATOM 0 HA ARG A 115 8.082 -10.470 -2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.732 -12.744 -0.302 1.00 0.00 H new ATOM 0 HB3 ARG A 115 9.158 -12.552 -1.991 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.303 -10.927 0.330 1.00 0.00 H new ATOM 0 HG3 ARG A 115 11.135 -12.209 -0.527 1.00 0.00 H new ATOM 0 HD2 ARG A 115 10.318 -10.521 -2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 115 10.705 -9.389 -1.324 1.00 0.00 H new ATOM 0 HE ARG A 115 12.975 -9.890 -1.606 1.00 0.00 H new ATOM 0 HH11 ARG A 115 11.189 -11.917 -3.787 1.00 0.00 H new ATOM 0 HH12 ARG A 115 12.505 -13.066 -4.046 1.00 0.00 H new ATOM 0 HH21 ARG A 115 14.601 -11.653 -1.551 1.00 0.00 H new ATOM 0 HH22 ARG A 115 14.443 -12.916 -2.775 1.00 0.00 H new ATOM 225 N GLN A 116 5.851 -11.517 -2.148 1.00 0.00 N ATOM 226 CA GLN A 116 4.511 -12.078 -2.161 1.00 0.00 C ATOM 227 C GLN A 116 4.511 -13.468 -1.520 1.00 0.00 C ATOM 228 O GLN A 116 3.708 -13.746 -0.631 1.00 0.00 O ATOM 229 CB GLN A 116 3.952 -12.131 -3.584 1.00 0.00 C ATOM 230 CG GLN A 116 3.240 -10.825 -3.942 1.00 0.00 C ATOM 231 CD GLN A 116 3.427 -10.486 -5.422 1.00 0.00 C ATOM 232 OE1 GLN A 116 3.940 -9.440 -5.786 1.00 0.00 O ATOM 233 NE2 GLN A 116 2.984 -11.426 -6.253 1.00 0.00 N ATOM 0 H GLN A 116 6.149 -11.104 -3.032 1.00 0.00 H new ATOM 0 HA GLN A 116 3.861 -11.429 -1.575 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.762 -12.313 -4.290 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.256 -12.965 -3.675 1.00 0.00 H new ATOM 0 HG2 GLN A 116 2.177 -10.913 -3.717 1.00 0.00 H new ATOM 0 HG3 GLN A 116 3.630 -10.014 -3.327 1.00 0.00 H new ATOM 0 HE21 GLN A 116 2.565 -12.279 -5.882 1.00 0.00 H new ATOM 0 HE22 GLN A 116 3.064 -11.294 -7.261 1.00 0.00 H new ATOM 242 N GLU A 117 5.422 -14.303 -1.997 1.00 0.00 N ATOM 243 CA GLU A 117 5.537 -15.658 -1.482 1.00 0.00 C ATOM 244 C GLU A 117 5.577 -15.643 0.048 1.00 0.00 C ATOM 245 O GLU A 117 4.990 -16.508 0.696 1.00 0.00 O ATOM 246 CB GLU A 117 6.771 -16.358 -2.055 1.00 0.00 C ATOM 247 CG GLU A 117 7.375 -17.326 -1.034 1.00 0.00 C ATOM 248 CD GLU A 117 8.118 -18.466 -1.734 1.00 0.00 C ATOM 249 OE1 GLU A 117 9.077 -18.152 -2.470 1.00 0.00 O ATOM 250 OE2 GLU A 117 7.709 -19.628 -1.515 1.00 0.00 O ATOM 0 H GLU A 117 6.087 -14.068 -2.734 1.00 0.00 H new ATOM 0 HA GLU A 117 4.659 -16.222 -1.798 1.00 0.00 H new ATOM 0 HB2 GLU A 117 6.498 -16.901 -2.960 1.00 0.00 H new ATOM 0 HB3 GLU A 117 7.515 -15.615 -2.342 1.00 0.00 H new ATOM 0 HG2 GLU A 117 8.060 -16.788 -0.379 1.00 0.00 H new ATOM 0 HG3 GLU A 117 6.585 -17.735 -0.403 1.00 0.00 H new ATOM 257 N ALA A 118 6.273 -14.649 0.580 1.00 0.00 N ATOM 258 CA ALA A 118 6.396 -14.510 2.022 1.00 0.00 C ATOM 259 C ALA A 118 5.009 -14.283 2.627 1.00 0.00 C ATOM 260 O ALA A 118 4.755 -14.675 3.765 1.00 0.00 O ATOM 261 CB ALA A 118 7.367 -13.371 2.343 1.00 0.00 C ATOM 0 H ALA A 118 6.757 -13.932 0.039 1.00 0.00 H new ATOM 0 HA ALA A 118 6.803 -15.420 2.463 1.00 0.00 H new ATOM 0 HB1 ALA A 118 7.460 -13.266 3.424 1.00 0.00 H new ATOM 0 HB2 ALA A 118 8.344 -13.594 1.915 1.00 0.00 H new ATOM 0 HB3 ALA A 118 6.989 -12.441 1.919 1.00 0.00 H new ATOM 267 N LEU A 119 4.151 -13.652 1.841 1.00 0.00 N ATOM 268 CA LEU A 119 2.797 -13.368 2.286 1.00 0.00 C ATOM 269 C LEU A 119 1.963 -14.649 2.217 1.00 0.00 C ATOM 270 O LEU A 119 1.495 -15.146 3.240 1.00 0.00 O ATOM 271 CB LEU A 119 2.203 -12.205 1.489 1.00 0.00 C ATOM 272 CG LEU A 119 0.677 -12.099 1.493 1.00 0.00 C ATOM 273 CD1 LEU A 119 0.128 -12.139 2.920 1.00 0.00 C ATOM 274 CD2 LEU A 119 0.212 -10.854 0.734 1.00 0.00 C ATOM 0 H LEU A 119 4.366 -13.329 0.898 1.00 0.00 H new ATOM 0 HA LEU A 119 2.799 -13.043 3.326 1.00 0.00 H new ATOM 0 HB2 LEU A 119 2.613 -11.275 1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.539 -12.290 0.455 1.00 0.00 H new ATOM 0 HG LEU A 119 0.273 -12.965 0.969 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -0.959 -12.062 2.894 1.00 0.00 H new ATOM 0 HD12 LEU A 119 0.414 -13.078 3.394 1.00 0.00 H new ATOM 0 HD13 LEU A 119 0.537 -11.305 3.491 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -0.877 -10.802 0.752 1.00 0.00 H new ATOM 0 HD22 LEU A 119 0.625 -9.964 1.208 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.556 -10.908 -0.299 1.00 0.00 H new ATOM 286 N LYS A 120 1.804 -15.149 1.000 1.00 0.00 N ATOM 287 CA LYS A 120 1.035 -16.363 0.784 1.00 0.00 C ATOM 288 C LYS A 120 1.378 -17.380 1.874 1.00 0.00 C ATOM 289 O LYS A 120 0.499 -17.827 2.609 1.00 0.00 O ATOM 290 CB LYS A 120 1.252 -16.888 -0.637 1.00 0.00 C ATOM 291 CG LYS A 120 0.286 -18.033 -0.951 1.00 0.00 C ATOM 292 CD LYS A 120 -1.110 -17.498 -1.276 1.00 0.00 C ATOM 293 CE LYS A 120 -2.194 -18.455 -0.778 1.00 0.00 C ATOM 294 NZ LYS A 120 -3.012 -18.948 -1.909 1.00 0.00 N ATOM 0 H LYS A 120 2.195 -14.735 0.153 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.032 -16.157 0.864 1.00 0.00 H new ATOM 0 HB2 LYS A 120 1.108 -16.079 -1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 120 2.280 -17.233 -0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 120 0.663 -18.611 -1.794 1.00 0.00 H new ATOM 0 HG3 LYS A 120 0.231 -18.711 -0.099 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -1.244 -16.519 -0.815 1.00 0.00 H new ATOM 0 HD3 LYS A 120 -1.209 -17.360 -2.353 1.00 0.00 H new ATOM 0 HE2 LYS A 120 -1.734 -19.297 -0.261 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -2.832 -17.946 -0.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -3.743 -19.596 -1.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -3.466 -18.143 -2.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -2.403 -19.452 -2.585 1.00 0.00 H new ATOM 308 N ARG A 121 2.658 -17.714 1.946 1.00 0.00 N ATOM 309 CA ARG A 121 3.128 -18.669 2.935 1.00 0.00 C ATOM 310 C ARG A 121 2.638 -18.274 4.329 1.00 0.00 C ATOM 311 O ARG A 121 2.244 -19.131 5.119 1.00 0.00 O ATOM 312 CB ARG A 121 4.656 -18.748 2.942 1.00 0.00 C ATOM 313 CG ARG A 121 5.133 -20.175 2.659 1.00 0.00 C ATOM 314 CD ARG A 121 6.175 -20.192 1.539 1.00 0.00 C ATOM 315 NE ARG A 121 7.341 -19.362 1.920 1.00 0.00 N ATOM 316 CZ ARG A 121 8.449 -19.844 2.498 1.00 0.00 C ATOM 317 NH1 ARG A 121 9.168 -20.792 1.882 1.00 0.00 N ATOM 318 NH2 ARG A 121 8.839 -19.378 3.692 1.00 0.00 N ATOM 0 H ARG A 121 3.384 -17.340 1.335 1.00 0.00 H new ATOM 0 HA ARG A 121 2.726 -19.647 2.669 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.062 -18.070 2.192 1.00 0.00 H new ATOM 0 HB3 ARG A 121 5.036 -18.419 3.909 1.00 0.00 H new ATOM 0 HG2 ARG A 121 5.560 -20.606 3.565 1.00 0.00 H new ATOM 0 HG3 ARG A 121 4.283 -20.798 2.380 1.00 0.00 H new ATOM 0 HD2 ARG A 121 6.495 -21.216 1.344 1.00 0.00 H new ATOM 0 HD3 ARG A 121 5.735 -19.814 0.616 1.00 0.00 H new ATOM 0 HE ARG A 121 7.298 -18.361 1.730 1.00 0.00 H new ATOM 0 HH11 ARG A 121 8.872 -21.147 0.973 1.00 0.00 H new ATOM 0 HH12 ARG A 121 10.012 -21.159 2.322 1.00 0.00 H new ATOM 0 HH21 ARG A 121 8.292 -18.656 4.161 1.00 0.00 H new ATOM 0 HH22 ARG A 121 9.683 -19.745 4.132 1.00 0.00 H new ATOM 332 N HIS A 122 2.678 -16.975 4.590 1.00 0.00 N ATOM 333 CA HIS A 122 2.244 -16.456 5.875 1.00 0.00 C ATOM 334 C HIS A 122 0.753 -16.744 6.067 1.00 0.00 C ATOM 335 O HIS A 122 0.353 -17.319 7.078 1.00 0.00 O ATOM 336 CB HIS A 122 2.582 -14.970 6.004 1.00 0.00 C ATOM 337 CG HIS A 122 1.859 -14.270 7.129 1.00 0.00 C ATOM 338 ND1 HIS A 122 2.423 -14.082 8.380 1.00 0.00 N ATOM 339 CD2 HIS A 122 0.614 -13.717 7.182 1.00 0.00 C ATOM 340 CE1 HIS A 122 1.548 -13.442 9.142 1.00 0.00 C ATOM 341 NE2 HIS A 122 0.427 -13.217 8.398 1.00 0.00 N ATOM 0 H HIS A 122 3.005 -16.267 3.933 1.00 0.00 H new ATOM 0 HA HIS A 122 2.783 -16.962 6.676 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.656 -14.864 6.155 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.342 -14.471 5.065 1.00 0.00 H new ATOM 0 HD1 HIS A 122 3.354 -14.385 8.666 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.100 -13.690 6.372 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.696 -13.150 10.171 1.00 0.00 H new ATOM 349 N TYR A 123 -0.028 -16.330 5.080 1.00 0.00 N ATOM 350 CA TYR A 123 -1.466 -16.536 5.128 1.00 0.00 C ATOM 351 C TYR A 123 -1.801 -17.974 5.527 1.00 0.00 C ATOM 352 O TYR A 123 -2.691 -18.204 6.346 1.00 0.00 O ATOM 353 CB TYR A 123 -1.976 -16.281 3.709 1.00 0.00 C ATOM 354 CG TYR A 123 -3.045 -15.190 3.617 1.00 0.00 C ATOM 355 CD1 TYR A 123 -4.291 -15.397 4.175 1.00 0.00 C ATOM 356 CD2 TYR A 123 -2.765 -14.000 2.977 1.00 0.00 C ATOM 357 CE1 TYR A 123 -5.296 -14.370 4.089 1.00 0.00 C ATOM 358 CE2 TYR A 123 -3.770 -12.974 2.892 1.00 0.00 C ATOM 359 CZ TYR A 123 -4.987 -13.209 3.452 1.00 0.00 C ATOM 360 OH TYR A 123 -5.938 -12.240 3.371 1.00 0.00 O ATOM 0 H TYR A 123 0.307 -15.853 4.243 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.924 -15.873 5.862 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.133 -16.004 3.076 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.384 -17.209 3.308 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.511 -16.328 4.675 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.791 -13.839 2.540 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.275 -14.518 4.521 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.563 -12.038 2.395 1.00 0.00 H new ATOM 0 HH TYR A 123 -6.529 -12.296 4.150 1.00 0.00 H new ATOM 370 N ARG A 124 -1.071 -18.905 4.931 1.00 0.00 N ATOM 371 CA ARG A 124 -1.280 -20.315 5.213 1.00 0.00 C ATOM 372 C ARG A 124 -1.401 -20.541 6.722 1.00 0.00 C ATOM 373 O ARG A 124 -2.307 -21.237 7.178 1.00 0.00 O ATOM 374 CB ARG A 124 -0.129 -21.162 4.668 1.00 0.00 C ATOM 375 CG ARG A 124 0.261 -22.260 5.660 1.00 0.00 C ATOM 376 CD ARG A 124 1.240 -23.250 5.024 1.00 0.00 C ATOM 377 NE ARG A 124 2.002 -22.584 3.943 1.00 0.00 N ATOM 378 CZ ARG A 124 1.855 -22.862 2.641 1.00 0.00 C ATOM 379 NH1 ARG A 124 1.726 -24.134 2.238 1.00 0.00 N ATOM 380 NH2 ARG A 124 1.839 -21.869 1.742 1.00 0.00 N ATOM 0 H ARG A 124 -0.334 -18.710 4.254 1.00 0.00 H new ATOM 0 HA ARG A 124 -2.204 -20.619 4.721 1.00 0.00 H new ATOM 0 HB2 ARG A 124 -0.421 -21.611 3.719 1.00 0.00 H new ATOM 0 HB3 ARG A 124 0.733 -20.525 4.467 1.00 0.00 H new ATOM 0 HG2 ARG A 124 0.714 -21.812 6.544 1.00 0.00 H new ATOM 0 HG3 ARG A 124 -0.632 -22.789 5.993 1.00 0.00 H new ATOM 0 HD2 ARG A 124 1.925 -23.634 5.780 1.00 0.00 H new ATOM 0 HD3 ARG A 124 0.696 -24.105 4.623 1.00 0.00 H new ATOM 0 HE ARG A 124 2.681 -21.869 4.206 1.00 0.00 H new ATOM 0 HH11 ARG A 124 1.740 -24.890 2.923 1.00 0.00 H new ATOM 0 HH12 ARG A 124 1.614 -24.346 1.247 1.00 0.00 H new ATOM 0 HH21 ARG A 124 1.939 -20.901 2.049 1.00 0.00 H new ATOM 0 HH22 ARG A 124 1.727 -22.080 0.750 1.00 0.00 H new ATOM 394 N SER A 125 -0.475 -19.941 7.454 1.00 0.00 N ATOM 395 CA SER A 125 -0.466 -20.069 8.901 1.00 0.00 C ATOM 396 C SER A 125 -1.859 -19.773 9.461 1.00 0.00 C ATOM 397 O SER A 125 -2.344 -20.488 10.337 1.00 0.00 O ATOM 398 CB SER A 125 0.568 -19.133 9.531 1.00 0.00 C ATOM 399 OG SER A 125 0.212 -17.762 9.373 1.00 0.00 O ATOM 0 H SER A 125 0.275 -19.365 7.072 1.00 0.00 H new ATOM 0 HA SER A 125 -0.190 -21.093 9.152 1.00 0.00 H new ATOM 0 HB2 SER A 125 0.666 -19.362 10.592 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.542 -19.310 9.075 1.00 0.00 H new ATOM 0 HG SER A 125 0.537 -17.437 8.507 1.00 0.00 H new ATOM 405 N HIS A 126 -2.464 -18.720 8.931 1.00 0.00 N ATOM 406 CA HIS A 126 -3.791 -18.322 9.367 1.00 0.00 C ATOM 407 C HIS A 126 -4.783 -19.454 9.091 1.00 0.00 C ATOM 408 O HIS A 126 -5.616 -19.775 9.938 1.00 0.00 O ATOM 409 CB HIS A 126 -4.203 -17.001 8.716 1.00 0.00 C ATOM 410 CG HIS A 126 -3.443 -15.800 9.227 1.00 0.00 C ATOM 411 ND1 HIS A 126 -3.291 -15.529 10.576 1.00 0.00 N ATOM 412 CD2 HIS A 126 -2.795 -14.805 8.558 1.00 0.00 C ATOM 413 CE1 HIS A 126 -2.581 -14.416 10.701 1.00 0.00 C ATOM 414 NE2 HIS A 126 -2.275 -13.970 9.449 1.00 0.00 N ATOM 0 H HIS A 126 -2.059 -18.131 8.204 1.00 0.00 H new ATOM 0 HA HIS A 126 -3.786 -18.144 10.442 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.058 -17.078 7.638 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.268 -16.842 8.884 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.662 -16.090 11.343 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -2.718 -14.712 7.485 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.295 -13.946 11.630 1.00 0.00 H new ATOM 422 N THR A 127 -4.661 -20.028 7.904 1.00 0.00 N ATOM 423 CA THR A 127 -5.536 -21.117 7.505 1.00 0.00 C ATOM 424 C THR A 127 -5.960 -21.936 8.726 1.00 0.00 C ATOM 425 O THR A 127 -7.136 -22.259 8.884 1.00 0.00 O ATOM 426 CB THR A 127 -4.809 -21.943 6.442 1.00 0.00 C ATOM 427 OG1 THR A 127 -4.124 -20.972 5.656 1.00 0.00 O ATOM 428 CG2 THR A 127 -5.772 -22.608 5.457 1.00 0.00 C ATOM 0 H THR A 127 -3.969 -19.759 7.205 1.00 0.00 H new ATOM 0 HA THR A 127 -6.461 -20.741 7.068 1.00 0.00 H new ATOM 0 HB THR A 127 -4.203 -22.707 6.929 1.00 0.00 H new ATOM 0 HG1 THR A 127 -4.309 -21.130 4.707 1.00 0.00 H new ATOM 0 HG21 THR A 127 -5.204 -23.181 4.724 1.00 0.00 H new ATOM 0 HG22 THR A 127 -6.443 -23.275 5.998 1.00 0.00 H new ATOM 0 HG23 THR A 127 -6.355 -21.842 4.946 1.00 0.00 H new ATOM 436 N ASN A 128 -4.977 -22.246 9.560 1.00 0.00 N ATOM 437 CA ASN A 128 -5.233 -23.021 10.762 1.00 0.00 C ATOM 438 C ASN A 128 -6.499 -22.497 11.441 1.00 0.00 C ATOM 439 O ASN A 128 -7.466 -23.236 11.616 1.00 0.00 O ATOM 440 CB ASN A 128 -4.076 -22.894 11.755 1.00 0.00 C ATOM 441 CG ASN A 128 -2.728 -22.895 11.031 1.00 0.00 C ATOM 442 OD1 ASN A 128 -2.632 -23.164 9.845 1.00 0.00 O ATOM 443 ND2 ASN A 128 -1.696 -22.578 11.807 1.00 0.00 N ATOM 0 H ASN A 128 -4.003 -21.974 9.427 1.00 0.00 H new ATOM 0 HA ASN A 128 -5.347 -24.066 10.473 1.00 0.00 H new ATOM 0 HB2 ASN A 128 -4.184 -21.973 12.328 1.00 0.00 H new ATOM 0 HB3 ASN A 128 -4.111 -23.719 12.467 1.00 0.00 H new ATOM 0 HD21 ASN A 128 -0.754 -22.549 11.417 1.00 0.00 H new ATOM 0 HD22 ASN A 128 -1.846 -22.363 12.793 1.00 0.00 H new ATOM 450 N GLU A 129 -6.452 -21.224 11.807 1.00 0.00 N ATOM 451 CA GLU A 129 -7.583 -20.593 12.464 1.00 0.00 C ATOM 452 C GLU A 129 -7.989 -19.320 11.716 1.00 0.00 C ATOM 453 O GLU A 129 -7.878 -19.252 10.493 1.00 0.00 O ATOM 454 CB GLU A 129 -7.268 -20.289 13.930 1.00 0.00 C ATOM 455 CG GLU A 129 -6.402 -21.391 14.543 1.00 0.00 C ATOM 456 CD GLU A 129 -4.926 -20.986 14.555 1.00 0.00 C ATOM 457 OE1 GLU A 129 -4.625 -19.923 13.970 1.00 0.00 O ATOM 458 OE2 GLU A 129 -4.132 -21.749 15.147 1.00 0.00 O ATOM 0 H GLU A 129 -5.648 -20.613 11.661 1.00 0.00 H new ATOM 0 HA GLU A 129 -8.423 -21.288 12.444 1.00 0.00 H new ATOM 0 HB2 GLU A 129 -6.752 -19.332 14.004 1.00 0.00 H new ATOM 0 HB3 GLU A 129 -8.196 -20.195 14.493 1.00 0.00 H new ATOM 0 HG2 GLU A 129 -6.735 -21.596 15.560 1.00 0.00 H new ATOM 0 HG3 GLU A 129 -6.525 -22.313 13.975 1.00 0.00 H new ATOM 465 N LYS A 130 -8.451 -18.343 12.483 1.00 0.00 N ATOM 466 CA LYS A 130 -8.873 -17.077 11.908 1.00 0.00 C ATOM 467 C LYS A 130 -8.763 -15.979 12.968 1.00 0.00 C ATOM 468 O LYS A 130 -9.303 -14.888 12.794 1.00 0.00 O ATOM 469 CB LYS A 130 -10.271 -17.205 11.299 1.00 0.00 C ATOM 470 CG LYS A 130 -10.370 -16.424 9.986 1.00 0.00 C ATOM 471 CD LYS A 130 -11.145 -15.120 10.182 1.00 0.00 C ATOM 472 CE LYS A 130 -10.878 -14.145 9.033 1.00 0.00 C ATOM 473 NZ LYS A 130 -11.638 -14.544 7.827 1.00 0.00 N ATOM 0 H LYS A 130 -8.542 -18.403 13.497 1.00 0.00 H new ATOM 0 HA LYS A 130 -8.216 -16.794 11.085 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -10.499 -18.256 11.120 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -11.014 -16.834 12.004 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -9.370 -16.204 9.613 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -10.865 -17.035 9.231 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -12.212 -15.333 10.242 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -10.857 -14.661 11.128 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -11.162 -13.136 9.331 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -9.812 -14.123 8.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -11.445 -13.872 7.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -11.348 -15.499 7.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -12.656 -14.542 8.042 1.00 0.00 H new TER 487 LYS A 130 HETATM 488 ZN ZN A 1 -1.235 -12.313 9.030 1.00 0.00 ZN