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 180:sc= 0 USER MOD Single : A 110 THR OG1 : rot -61:sc= 1.1 USER MOD Single : A 116 GLN : amide:sc= -0.211 K(o=-0.21,f=-2.6!) USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 TYR OH : rot -123:sc= 0.342 USER MOD Single : A 125 SER OG : rot -86:sc= 0.643 USER MOD Single : A 127 THR OG1 : rot -90:sc= -3.86! USER MOD Single : A 128 ASN : amide:sc= -1.94! C(o=-1.9!,f=-13!) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 102 2.103 -1.962 -5.853 1.00 0.00 N ATOM 2 CA ARG A 102 1.496 -1.878 -4.536 1.00 0.00 C ATOM 3 C ARG A 102 2.367 -2.597 -3.503 1.00 0.00 C ATOM 4 O ARG A 102 3.492 -2.994 -3.802 1.00 0.00 O ATOM 5 CB ARG A 102 0.097 -2.498 -4.534 1.00 0.00 C ATOM 6 CG ARG A 102 -0.875 -1.654 -3.706 1.00 0.00 C ATOM 7 CD ARG A 102 -2.251 -1.589 -4.375 1.00 0.00 C ATOM 8 NE ARG A 102 -3.120 -0.635 -3.650 1.00 0.00 N ATOM 9 CZ ARG A 102 -2.693 0.521 -3.125 1.00 0.00 C ATOM 10 NH1 ARG A 102 -2.031 0.523 -1.959 1.00 0.00 N ATOM 11 NH2 ARG A 102 -2.929 1.674 -3.764 1.00 0.00 N ATOM 0 HA ARG A 102 1.414 -0.823 -4.275 1.00 0.00 H new ATOM 0 HB2 ARG A 102 -0.269 -2.582 -5.557 1.00 0.00 H new ATOM 0 HB3 ARG A 102 0.144 -3.509 -4.128 1.00 0.00 H new ATOM 0 HG2 ARG A 102 -0.972 -2.079 -2.707 1.00 0.00 H new ATOM 0 HG3 ARG A 102 -0.477 -0.646 -3.586 1.00 0.00 H new ATOM 0 HD2 ARG A 102 -2.145 -1.280 -5.415 1.00 0.00 H new ATOM 0 HD3 ARG A 102 -2.709 -2.578 -4.382 1.00 0.00 H new ATOM 0 HE ARG A 102 -4.106 -0.873 -3.543 1.00 0.00 H new ATOM 0 HH11 ARG A 102 -1.853 -0.355 -1.472 1.00 0.00 H new ATOM 0 HH12 ARG A 102 -1.706 1.403 -1.559 1.00 0.00 H new ATOM 0 HH21 ARG A 102 -3.434 1.672 -4.650 1.00 0.00 H new ATOM 0 HH22 ARG A 102 -2.604 2.554 -3.364 1.00 0.00 H new ATOM 25 N SER A 103 1.812 -2.743 -2.308 1.00 0.00 N ATOM 26 CA SER A 103 2.524 -3.408 -1.229 1.00 0.00 C ATOM 27 C SER A 103 1.798 -4.697 -0.840 1.00 0.00 C ATOM 28 O SER A 103 0.626 -4.877 -1.165 1.00 0.00 O ATOM 29 CB SER A 103 2.664 -2.489 -0.014 1.00 0.00 C ATOM 30 OG SER A 103 3.784 -1.616 -0.131 1.00 0.00 O ATOM 0 H SER A 103 0.879 -2.413 -2.063 1.00 0.00 H new ATOM 0 HA SER A 103 3.526 -3.655 -1.580 1.00 0.00 H new ATOM 0 HB2 SER A 103 1.755 -1.899 0.101 1.00 0.00 H new ATOM 0 HB3 SER A 103 2.768 -3.093 0.887 1.00 0.00 H new ATOM 0 HG SER A 103 3.838 -1.045 0.663 1.00 0.00 H new ATOM 36 N PHE A 104 2.526 -5.562 -0.149 1.00 0.00 N ATOM 37 CA PHE A 104 1.967 -6.830 0.288 1.00 0.00 C ATOM 38 C PHE A 104 1.619 -6.791 1.778 1.00 0.00 C ATOM 39 O PHE A 104 2.500 -6.635 2.621 1.00 0.00 O ATOM 40 CB PHE A 104 3.039 -7.896 0.055 1.00 0.00 C ATOM 41 CG PHE A 104 3.673 -7.846 -1.336 1.00 0.00 C ATOM 42 CD1 PHE A 104 2.978 -8.292 -2.418 1.00 0.00 C ATOM 43 CD2 PHE A 104 4.932 -7.356 -1.492 1.00 0.00 C ATOM 44 CE1 PHE A 104 3.568 -8.246 -3.708 1.00 0.00 C ATOM 45 CE2 PHE A 104 5.521 -7.309 -2.783 1.00 0.00 C ATOM 46 CZ PHE A 104 4.827 -7.755 -3.863 1.00 0.00 C ATOM 0 H PHE A 104 3.498 -5.410 0.119 1.00 0.00 H new ATOM 0 HA PHE A 104 1.053 -7.044 -0.266 1.00 0.00 H new ATOM 0 HB2 PHE A 104 3.822 -7.779 0.804 1.00 0.00 H new ATOM 0 HB3 PHE A 104 2.597 -8.881 0.206 1.00 0.00 H new ATOM 0 HD1 PHE A 104 1.978 -8.681 -2.295 1.00 0.00 H new ATOM 0 HD2 PHE A 104 5.484 -7.003 -0.634 1.00 0.00 H new ATOM 0 HE1 PHE A 104 3.017 -8.601 -4.567 1.00 0.00 H new ATOM 0 HE2 PHE A 104 6.520 -6.919 -2.907 1.00 0.00 H new ATOM 0 HZ PHE A 104 5.275 -7.720 -4.845 1.00 0.00 H new ATOM 56 N VAL A 105 0.331 -6.935 2.056 1.00 0.00 N ATOM 57 CA VAL A 105 -0.144 -6.919 3.430 1.00 0.00 C ATOM 58 C VAL A 105 -1.140 -8.062 3.633 1.00 0.00 C ATOM 59 O VAL A 105 -1.836 -8.459 2.700 1.00 0.00 O ATOM 60 CB VAL A 105 -0.733 -5.546 3.762 1.00 0.00 C ATOM 61 CG1 VAL A 105 -1.335 -5.535 5.169 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.320 -4.447 3.609 1.00 0.00 C ATOM 0 H VAL A 105 -0.398 -7.063 1.354 1.00 0.00 H new ATOM 0 HA VAL A 105 0.682 -7.081 4.123 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.535 -5.344 3.052 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -1.747 -4.548 5.381 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -2.128 -6.280 5.231 1.00 0.00 H new ATOM 0 HG13 VAL A 105 -0.559 -5.769 5.898 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.124 -3.481 3.851 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.152 -4.643 4.286 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.684 -4.432 2.582 1.00 0.00 H new ATOM 72 N CYS A 106 -1.177 -8.560 4.861 1.00 0.00 N ATOM 73 CA CYS A 106 -2.077 -9.650 5.200 1.00 0.00 C ATOM 74 C CYS A 106 -3.401 -9.049 5.674 1.00 0.00 C ATOM 75 O CYS A 106 -3.432 -8.291 6.642 1.00 0.00 O ATOM 76 CB CYS A 106 -1.465 -10.583 6.247 1.00 0.00 C ATOM 77 SG CYS A 106 -2.611 -11.966 6.598 1.00 0.00 S ATOM 0 H CYS A 106 -0.598 -8.229 5.633 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.255 -10.267 4.319 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.512 -10.972 5.887 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -1.258 -10.030 7.163 1.00 0.00 H new ATOM 82 N GLU A 107 -4.463 -9.412 4.971 1.00 0.00 N ATOM 83 CA GLU A 107 -5.788 -8.919 5.308 1.00 0.00 C ATOM 84 C GLU A 107 -6.296 -9.591 6.585 1.00 0.00 C ATOM 85 O GLU A 107 -7.341 -9.217 7.114 1.00 0.00 O ATOM 86 CB GLU A 107 -6.765 -9.134 4.150 1.00 0.00 C ATOM 87 CG GLU A 107 -6.086 -8.872 2.804 1.00 0.00 C ATOM 88 CD GLU A 107 -5.933 -10.169 2.005 1.00 0.00 C ATOM 89 OE1 GLU A 107 -6.916 -10.941 1.986 1.00 0.00 O ATOM 90 OE2 GLU A 107 -4.839 -10.358 1.432 1.00 0.00 O ATOM 0 H GLU A 107 -4.433 -10.042 4.169 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.719 -7.846 5.488 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -7.147 -10.155 4.176 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.622 -8.470 4.264 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -6.673 -8.154 2.230 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -5.106 -8.424 2.968 1.00 0.00 H new ATOM 97 N VAL A 108 -5.532 -10.572 7.043 1.00 0.00 N ATOM 98 CA VAL A 108 -5.891 -11.300 8.248 1.00 0.00 C ATOM 99 C VAL A 108 -5.363 -10.547 9.470 1.00 0.00 C ATOM 100 O VAL A 108 -6.140 -9.998 10.250 1.00 0.00 O ATOM 101 CB VAL A 108 -5.377 -12.738 8.164 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.376 -13.403 9.541 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.196 -13.555 7.161 1.00 0.00 C ATOM 0 H VAL A 108 -4.666 -10.880 6.601 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.975 -11.362 8.348 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.347 -12.705 7.809 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -5.006 -14.424 9.452 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.731 -12.841 10.216 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.391 -13.418 9.938 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.810 -14.574 7.120 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.240 -13.575 7.474 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -6.122 -13.099 6.174 1.00 0.00 H new ATOM 113 N CYS A 109 -4.043 -10.546 9.600 1.00 0.00 N ATOM 114 CA CYS A 109 -3.402 -9.870 10.713 1.00 0.00 C ATOM 115 C CYS A 109 -3.067 -8.441 10.280 1.00 0.00 C ATOM 116 O CYS A 109 -3.517 -7.479 10.900 1.00 0.00 O ATOM 117 CB CYS A 109 -2.162 -10.626 11.196 1.00 0.00 C ATOM 118 SG CYS A 109 -0.894 -10.654 9.876 1.00 0.00 S ATOM 0 H CYS A 109 -3.402 -11.003 8.952 1.00 0.00 H new ATOM 0 HA CYS A 109 -4.083 -9.840 11.564 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.759 -10.148 12.089 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.432 -11.645 11.474 1.00 0.00 H new ATOM 123 N THR A 110 -2.279 -8.349 9.219 1.00 0.00 N ATOM 124 CA THR A 110 -1.878 -7.054 8.695 1.00 0.00 C ATOM 125 C THR A 110 -0.359 -6.995 8.522 1.00 0.00 C ATOM 126 O THR A 110 0.221 -5.912 8.464 1.00 0.00 O ATOM 127 CB THR A 110 -2.426 -5.975 9.633 1.00 0.00 C ATOM 128 OG1 THR A 110 -1.897 -4.760 9.108 1.00 0.00 O ATOM 129 CG2 THR A 110 -1.830 -6.064 11.039 1.00 0.00 C ATOM 0 H THR A 110 -1.907 -9.150 8.708 1.00 0.00 H new ATOM 0 HA THR A 110 -2.293 -6.883 7.702 1.00 0.00 H new ATOM 0 HB THR A 110 -3.511 -6.062 9.693 1.00 0.00 H new ATOM 0 HG1 THR A 110 -0.918 -4.788 9.142 1.00 0.00 H new ATOM 0 HG21 THR A 110 -2.252 -5.277 11.664 1.00 0.00 H new ATOM 0 HG22 THR A 110 -2.064 -7.036 11.473 1.00 0.00 H new ATOM 0 HG23 THR A 110 -0.748 -5.943 10.984 1.00 0.00 H new ATOM 137 N ARG A 111 0.241 -8.174 8.445 1.00 0.00 N ATOM 138 CA ARG A 111 1.681 -8.270 8.280 1.00 0.00 C ATOM 139 C ARG A 111 2.073 -7.952 6.835 1.00 0.00 C ATOM 140 O ARG A 111 1.529 -8.536 5.899 1.00 0.00 O ATOM 141 CB ARG A 111 2.185 -9.669 8.642 1.00 0.00 C ATOM 142 CG ARG A 111 2.304 -9.833 10.158 1.00 0.00 C ATOM 143 CD ARG A 111 3.709 -10.293 10.551 1.00 0.00 C ATOM 144 NE ARG A 111 4.247 -9.421 11.619 1.00 0.00 N ATOM 145 CZ ARG A 111 5.458 -9.571 12.173 1.00 0.00 C ATOM 146 NH1 ARG A 111 6.336 -10.431 11.642 1.00 0.00 N ATOM 147 NH2 ARG A 111 5.790 -8.858 13.258 1.00 0.00 N ATOM 0 H ARG A 111 -0.244 -9.070 8.494 1.00 0.00 H new ATOM 0 HA ARG A 111 2.140 -7.545 8.952 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.502 -10.420 8.244 1.00 0.00 H new ATOM 0 HB3 ARG A 111 3.155 -9.842 8.177 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.077 -8.887 10.649 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.569 -10.558 10.508 1.00 0.00 H new ATOM 0 HD2 ARG A 111 3.679 -11.327 10.895 1.00 0.00 H new ATOM 0 HD3 ARG A 111 4.366 -10.265 9.682 1.00 0.00 H new ATOM 0 HE ARG A 111 3.659 -8.658 11.954 1.00 0.00 H new ATOM 0 HH11 ARG A 111 6.083 -10.972 10.815 1.00 0.00 H new ATOM 0 HH12 ARG A 111 7.258 -10.545 12.064 1.00 0.00 H new ATOM 0 HH21 ARG A 111 5.121 -8.202 13.661 1.00 0.00 H new ATOM 0 HH22 ARG A 111 6.711 -8.971 13.680 1.00 0.00 H new ATOM 161 N ALA A 112 3.012 -7.028 6.699 1.00 0.00 N ATOM 162 CA ALA A 112 3.483 -6.627 5.385 1.00 0.00 C ATOM 163 C ALA A 112 4.783 -7.365 5.065 1.00 0.00 C ATOM 164 O ALA A 112 5.585 -7.634 5.959 1.00 0.00 O ATOM 165 CB ALA A 112 3.651 -5.106 5.345 1.00 0.00 C ATOM 0 H ALA A 112 3.460 -6.545 7.478 1.00 0.00 H new ATOM 0 HA ALA A 112 2.755 -6.896 4.619 1.00 0.00 H new ATOM 0 HB1 ALA A 112 4.005 -4.805 4.359 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.692 -4.629 5.548 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.376 -4.800 6.099 1.00 0.00 H new ATOM 171 N PHE A 113 4.954 -7.672 3.787 1.00 0.00 N ATOM 172 CA PHE A 113 6.144 -8.375 3.339 1.00 0.00 C ATOM 173 C PHE A 113 6.694 -7.756 2.052 1.00 0.00 C ATOM 174 O PHE A 113 6.051 -6.899 1.447 1.00 0.00 O ATOM 175 CB PHE A 113 5.731 -9.822 3.059 1.00 0.00 C ATOM 176 CG PHE A 113 5.157 -10.551 4.276 1.00 0.00 C ATOM 177 CD1 PHE A 113 5.990 -11.188 5.141 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.815 -10.562 4.491 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.458 -11.865 6.270 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.282 -11.238 5.620 1.00 0.00 C ATOM 181 CZ PHE A 113 4.114 -11.876 6.486 1.00 0.00 C ATOM 0 H PHE A 113 4.288 -7.447 3.048 1.00 0.00 H new ATOM 0 HA PHE A 113 6.921 -8.314 4.101 1.00 0.00 H new ATOM 0 HB2 PHE A 113 4.989 -9.829 2.260 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.598 -10.373 2.694 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.056 -11.179 4.970 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.154 -10.056 3.803 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.120 -12.371 6.957 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.216 -11.246 5.791 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.709 -12.391 7.344 1.00 0.00 H new ATOM 191 N ALA A 114 7.877 -8.214 1.671 1.00 0.00 N ATOM 192 CA ALA A 114 8.521 -7.717 0.467 1.00 0.00 C ATOM 193 C ALA A 114 8.180 -8.638 -0.706 1.00 0.00 C ATOM 194 O ALA A 114 7.951 -8.171 -1.821 1.00 0.00 O ATOM 195 CB ALA A 114 10.029 -7.605 0.702 1.00 0.00 C ATOM 0 H ALA A 114 8.407 -8.925 2.175 1.00 0.00 H new ATOM 0 HA ALA A 114 8.155 -6.720 0.220 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.511 -7.232 -0.202 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.219 -6.916 1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.432 -8.587 0.950 1.00 0.00 H new ATOM 201 N ARG A 115 8.157 -9.931 -0.415 1.00 0.00 N ATOM 202 CA ARG A 115 7.848 -10.921 -1.432 1.00 0.00 C ATOM 203 C ARG A 115 6.448 -11.496 -1.204 1.00 0.00 C ATOM 204 O ARG A 115 6.148 -11.999 -0.123 1.00 0.00 O ATOM 205 CB ARG A 115 8.869 -12.061 -1.418 1.00 0.00 C ATOM 206 CG ARG A 115 10.258 -11.557 -1.812 1.00 0.00 C ATOM 207 CD ARG A 115 10.202 -10.761 -3.117 1.00 0.00 C ATOM 208 NE ARG A 115 10.278 -9.311 -2.828 1.00 0.00 N ATOM 209 CZ ARG A 115 11.423 -8.620 -2.743 1.00 0.00 C ATOM 210 NH1 ARG A 115 12.071 -8.541 -1.573 1.00 0.00 N ATOM 211 NH2 ARG A 115 11.919 -8.009 -3.827 1.00 0.00 N ATOM 0 H ARG A 115 8.347 -10.315 0.511 1.00 0.00 H new ATOM 0 HA ARG A 115 7.887 -10.425 -2.402 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.908 -12.507 -0.424 1.00 0.00 H new ATOM 0 HB3 ARG A 115 8.554 -12.845 -2.107 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.661 -10.930 -1.016 1.00 0.00 H new ATOM 0 HG3 ARG A 115 10.937 -12.402 -1.926 1.00 0.00 H new ATOM 0 HD2 ARG A 115 11.026 -11.054 -3.767 1.00 0.00 H new ATOM 0 HD3 ARG A 115 9.279 -10.986 -3.651 1.00 0.00 H new ATOM 0 HE ARG A 115 9.403 -8.806 -2.685 1.00 0.00 H new ATOM 0 HH11 ARG A 115 11.693 -9.007 -0.748 1.00 0.00 H new ATOM 0 HH12 ARG A 115 12.943 -8.015 -1.507 1.00 0.00 H new ATOM 0 HH21 ARG A 115 11.425 -8.070 -4.717 1.00 0.00 H new ATOM 0 HH22 ARG A 115 12.791 -7.483 -3.762 1.00 0.00 H new ATOM 225 N GLN A 116 5.630 -11.403 -2.242 1.00 0.00 N ATOM 226 CA GLN A 116 4.269 -11.907 -2.170 1.00 0.00 C ATOM 227 C GLN A 116 4.263 -13.341 -1.635 1.00 0.00 C ATOM 228 O GLN A 116 3.333 -13.743 -0.938 1.00 0.00 O ATOM 229 CB GLN A 116 3.581 -11.827 -3.533 1.00 0.00 C ATOM 230 CG GLN A 116 2.195 -11.191 -3.413 1.00 0.00 C ATOM 231 CD GLN A 116 1.203 -11.853 -4.370 1.00 0.00 C ATOM 232 OE1 GLN A 116 1.434 -12.926 -4.902 1.00 0.00 O ATOM 233 NE2 GLN A 116 0.087 -11.155 -4.559 1.00 0.00 N ATOM 0 H GLN A 116 5.884 -10.986 -3.138 1.00 0.00 H new ATOM 0 HA GLN A 116 3.706 -11.279 -1.480 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.194 -11.244 -4.220 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.490 -12.827 -3.957 1.00 0.00 H new ATOM 0 HG2 GLN A 116 1.835 -11.285 -2.388 1.00 0.00 H new ATOM 0 HG3 GLN A 116 2.260 -10.125 -3.631 1.00 0.00 H new ATOM 0 HE21 GLN A 116 -0.043 -10.263 -4.082 1.00 0.00 H new ATOM 0 HE22 GLN A 116 -0.639 -11.512 -5.181 1.00 0.00 H new ATOM 242 N GLU A 117 5.310 -14.073 -1.983 1.00 0.00 N ATOM 243 CA GLU A 117 5.437 -15.454 -1.547 1.00 0.00 C ATOM 244 C GLU A 117 5.485 -15.525 -0.019 1.00 0.00 C ATOM 245 O GLU A 117 4.864 -16.398 0.585 1.00 0.00 O ATOM 246 CB GLU A 117 6.671 -16.113 -2.166 1.00 0.00 C ATOM 247 CG GLU A 117 7.247 -17.181 -1.235 1.00 0.00 C ATOM 248 CD GLU A 117 7.976 -18.267 -2.029 1.00 0.00 C ATOM 249 OE1 GLU A 117 9.009 -17.923 -2.643 1.00 0.00 O ATOM 250 OE2 GLU A 117 7.483 -19.415 -2.005 1.00 0.00 O ATOM 0 H GLU A 117 6.079 -13.736 -2.562 1.00 0.00 H new ATOM 0 HA GLU A 117 4.561 -16.005 -1.890 1.00 0.00 H new ATOM 0 HB2 GLU A 117 6.406 -16.564 -3.122 1.00 0.00 H new ATOM 0 HB3 GLU A 117 7.428 -15.356 -2.370 1.00 0.00 H new ATOM 0 HG2 GLU A 117 7.936 -16.719 -0.528 1.00 0.00 H new ATOM 0 HG3 GLU A 117 6.444 -17.630 -0.651 1.00 0.00 H new ATOM 257 N ALA A 118 6.228 -14.595 0.562 1.00 0.00 N ATOM 258 CA ALA A 118 6.365 -14.542 2.008 1.00 0.00 C ATOM 259 C ALA A 118 4.984 -14.351 2.640 1.00 0.00 C ATOM 260 O ALA A 118 4.760 -14.752 3.780 1.00 0.00 O ATOM 261 CB ALA A 118 7.340 -13.426 2.387 1.00 0.00 C ATOM 0 H ALA A 118 6.742 -13.872 0.058 1.00 0.00 H new ATOM 0 HA ALA A 118 6.775 -15.477 2.390 1.00 0.00 H new ATOM 0 HB1 ALA A 118 7.443 -13.386 3.471 1.00 0.00 H new ATOM 0 HB2 ALA A 118 8.313 -13.624 1.937 1.00 0.00 H new ATOM 0 HB3 ALA A 118 6.960 -12.472 2.023 1.00 0.00 H new ATOM 267 N LEU A 119 4.097 -13.738 1.870 1.00 0.00 N ATOM 268 CA LEU A 119 2.744 -13.489 2.341 1.00 0.00 C ATOM 269 C LEU A 119 1.940 -14.790 2.282 1.00 0.00 C ATOM 270 O LEU A 119 1.566 -15.339 3.317 1.00 0.00 O ATOM 271 CB LEU A 119 2.109 -12.338 1.558 1.00 0.00 C ATOM 272 CG LEU A 119 0.580 -12.278 1.576 1.00 0.00 C ATOM 273 CD1 LEU A 119 0.052 -12.186 3.010 1.00 0.00 C ATOM 274 CD2 LEU A 119 0.066 -11.133 0.702 1.00 0.00 C ATOM 0 H LEU A 119 4.288 -13.407 0.924 1.00 0.00 H new ATOM 0 HA LEU A 119 2.756 -13.168 3.383 1.00 0.00 H new ATOM 0 HB2 LEU A 119 2.494 -11.399 1.955 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.438 -12.405 0.521 1.00 0.00 H new ATOM 0 HG LEU A 119 0.197 -13.205 1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.037 -12.145 2.995 1.00 0.00 H new ATOM 0 HD12 LEU A 119 0.374 -13.062 3.573 1.00 0.00 H new ATOM 0 HD13 LEU A 119 0.443 -11.286 3.485 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.023 -11.113 0.732 1.00 0.00 H new ATOM 0 HD22 LEU A 119 0.457 -10.187 1.075 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.398 -11.283 -0.326 1.00 0.00 H new ATOM 286 N LYS A 120 1.700 -15.245 1.061 1.00 0.00 N ATOM 287 CA LYS A 120 0.948 -16.471 0.854 1.00 0.00 C ATOM 288 C LYS A 120 1.298 -17.471 1.957 1.00 0.00 C ATOM 289 O LYS A 120 0.417 -17.950 2.669 1.00 0.00 O ATOM 290 CB LYS A 120 1.178 -17.009 -0.560 1.00 0.00 C ATOM 291 CG LYS A 120 0.304 -18.235 -0.829 1.00 0.00 C ATOM 292 CD LYS A 120 0.448 -18.702 -2.279 1.00 0.00 C ATOM 293 CE LYS A 120 0.167 -20.201 -2.401 1.00 0.00 C ATOM 294 NZ LYS A 120 1.179 -20.850 -3.264 1.00 0.00 N ATOM 0 H LYS A 120 2.013 -14.787 0.205 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.122 -16.278 0.926 1.00 0.00 H new ATOM 0 HB2 LYS A 120 0.954 -16.231 -1.290 1.00 0.00 H new ATOM 0 HB3 LYS A 120 2.228 -17.272 -0.687 1.00 0.00 H new ATOM 0 HG2 LYS A 120 0.586 -19.042 -0.153 1.00 0.00 H new ATOM 0 HG3 LYS A 120 -0.739 -17.995 -0.622 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -0.241 -18.146 -2.914 1.00 0.00 H new ATOM 0 HD3 LYS A 120 1.455 -18.487 -2.636 1.00 0.00 H new ATOM 0 HE2 LYS A 120 0.175 -20.660 -1.412 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -0.828 -20.358 -2.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 0.973 -21.867 -3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 1.152 -20.423 -4.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 2.124 -20.716 -2.851 1.00 0.00 H new ATOM 308 N ARG A 121 2.588 -17.757 2.065 1.00 0.00 N ATOM 309 CA ARG A 121 3.066 -18.692 3.069 1.00 0.00 C ATOM 310 C ARG A 121 2.513 -18.320 4.447 1.00 0.00 C ATOM 311 O ARG A 121 1.984 -19.172 5.159 1.00 0.00 O ATOM 312 CB ARG A 121 4.594 -18.705 3.127 1.00 0.00 C ATOM 313 CG ARG A 121 5.120 -20.109 3.432 1.00 0.00 C ATOM 314 CD ARG A 121 5.432 -20.870 2.142 1.00 0.00 C ATOM 315 NE ARG A 121 6.517 -21.847 2.381 1.00 0.00 N ATOM 316 CZ ARG A 121 7.160 -22.508 1.409 1.00 0.00 C ATOM 317 NH1 ARG A 121 8.001 -21.853 0.597 1.00 0.00 N ATOM 318 NH2 ARG A 121 6.963 -23.824 1.249 1.00 0.00 N ATOM 0 H ARG A 121 3.316 -17.357 1.473 1.00 0.00 H new ATOM 0 HA ARG A 121 2.716 -19.686 2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.000 -18.359 2.177 1.00 0.00 H new ATOM 0 HB3 ARG A 121 4.938 -18.010 3.893 1.00 0.00 H new ATOM 0 HG2 ARG A 121 6.019 -20.039 4.044 1.00 0.00 H new ATOM 0 HG3 ARG A 121 4.381 -20.660 4.014 1.00 0.00 H new ATOM 0 HD2 ARG A 121 4.539 -21.385 1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 121 5.727 -20.171 1.360 1.00 0.00 H new ATOM 0 HE ARG A 121 6.793 -22.029 3.346 1.00 0.00 H new ATOM 0 HH11 ARG A 121 8.151 -20.852 0.719 1.00 0.00 H new ATOM 0 HH12 ARG A 121 8.491 -22.356 -0.143 1.00 0.00 H new ATOM 0 HH21 ARG A 121 6.323 -24.323 1.867 1.00 0.00 H new ATOM 0 HH22 ARG A 121 7.453 -24.327 0.509 1.00 0.00 H new ATOM 332 N HIS A 122 2.655 -17.046 4.781 1.00 0.00 N ATOM 333 CA HIS A 122 2.177 -16.550 6.060 1.00 0.00 C ATOM 334 C HIS A 122 0.698 -16.904 6.228 1.00 0.00 C ATOM 335 O HIS A 122 0.293 -17.416 7.271 1.00 0.00 O ATOM 336 CB HIS A 122 2.447 -15.050 6.197 1.00 0.00 C ATOM 337 CG HIS A 122 1.578 -14.361 7.223 1.00 0.00 C ATOM 338 ND1 HIS A 122 1.976 -14.168 8.534 1.00 0.00 N ATOM 339 CD2 HIS A 122 0.330 -13.822 7.116 1.00 0.00 C ATOM 340 CE1 HIS A 122 1.003 -13.539 9.178 1.00 0.00 C ATOM 341 NE2 HIS A 122 -0.016 -13.327 8.298 1.00 0.00 N ATOM 0 H HIS A 122 3.094 -16.342 4.188 1.00 0.00 H new ATOM 0 HA HIS A 122 2.725 -17.034 6.869 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.493 -14.902 6.464 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.295 -14.574 5.228 1.00 0.00 H new ATOM 0 HD1 HIS A 122 2.867 -14.460 8.936 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.274 -13.801 6.221 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.015 -13.246 10.217 1.00 0.00 H new ATOM 349 N TYR A 123 -0.068 -16.617 5.186 1.00 0.00 N ATOM 350 CA TYR A 123 -1.494 -16.899 5.204 1.00 0.00 C ATOM 351 C TYR A 123 -1.760 -18.351 5.607 1.00 0.00 C ATOM 352 O TYR A 123 -2.646 -18.621 6.416 1.00 0.00 O ATOM 353 CB TYR A 123 -1.984 -16.680 3.772 1.00 0.00 C ATOM 354 CG TYR A 123 -3.111 -15.652 3.650 1.00 0.00 C ATOM 355 CD1 TYR A 123 -4.387 -15.974 4.065 1.00 0.00 C ATOM 356 CD2 TYR A 123 -2.850 -14.402 3.125 1.00 0.00 C ATOM 357 CE1 TYR A 123 -5.447 -15.005 3.951 1.00 0.00 C ATOM 358 CE2 TYR A 123 -3.910 -13.434 3.010 1.00 0.00 C ATOM 359 CZ TYR A 123 -5.156 -13.784 3.429 1.00 0.00 C ATOM 360 OH TYR A 123 -6.157 -12.869 3.320 1.00 0.00 O ATOM 0 H TYR A 123 0.272 -16.192 4.323 1.00 0.00 H new ATOM 0 HA TYR A 123 -2.004 -16.258 5.923 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.144 -16.358 3.157 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.329 -17.632 3.367 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.591 -16.952 4.475 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.851 -14.150 2.801 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.450 -15.243 4.273 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.720 -12.453 2.601 1.00 0.00 H new ATOM 0 HH TYR A 123 -6.239 -12.583 2.386 1.00 0.00 H new ATOM 370 N ARG A 124 -0.978 -19.245 5.023 1.00 0.00 N ATOM 371 CA ARG A 124 -1.118 -20.663 5.311 1.00 0.00 C ATOM 372 C ARG A 124 -1.175 -20.895 6.822 1.00 0.00 C ATOM 373 O ARG A 124 -1.716 -21.900 7.280 1.00 0.00 O ATOM 374 CB ARG A 124 0.047 -21.462 4.723 1.00 0.00 C ATOM 375 CG ARG A 124 1.072 -21.813 5.803 1.00 0.00 C ATOM 376 CD ARG A 124 2.275 -22.542 5.201 1.00 0.00 C ATOM 377 NE ARG A 124 1.852 -23.323 4.017 1.00 0.00 N ATOM 378 CZ ARG A 124 2.569 -23.422 2.888 1.00 0.00 C ATOM 379 NH1 ARG A 124 3.901 -23.285 2.925 1.00 0.00 N ATOM 380 NH2 ARG A 124 1.952 -23.657 1.721 1.00 0.00 N ATOM 0 H ARG A 124 -0.245 -19.016 4.352 1.00 0.00 H new ATOM 0 HA ARG A 124 -2.046 -21.004 4.852 1.00 0.00 H new ATOM 0 HB2 ARG A 124 -0.330 -22.376 4.263 1.00 0.00 H new ATOM 0 HB3 ARG A 124 0.528 -20.883 3.934 1.00 0.00 H new ATOM 0 HG2 ARG A 124 1.406 -20.903 6.302 1.00 0.00 H new ATOM 0 HG3 ARG A 124 0.605 -22.440 6.563 1.00 0.00 H new ATOM 0 HD2 ARG A 124 3.042 -21.822 4.917 1.00 0.00 H new ATOM 0 HD3 ARG A 124 2.719 -23.204 5.944 1.00 0.00 H new ATOM 0 HE ARG A 124 0.960 -23.816 4.063 1.00 0.00 H new ATOM 0 HH11 ARG A 124 4.371 -23.105 3.812 1.00 0.00 H new ATOM 0 HH12 ARG A 124 4.446 -23.360 2.066 1.00 0.00 H new ATOM 0 HH21 ARG A 124 0.938 -23.760 1.692 1.00 0.00 H new ATOM 0 HH22 ARG A 124 2.497 -23.732 0.862 1.00 0.00 H new ATOM 394 N SER A 125 -0.608 -19.948 7.555 1.00 0.00 N ATOM 395 CA SER A 125 -0.587 -20.037 9.005 1.00 0.00 C ATOM 396 C SER A 125 -2.000 -19.843 9.562 1.00 0.00 C ATOM 397 O SER A 125 -2.428 -20.580 10.449 1.00 0.00 O ATOM 398 CB SER A 125 0.366 -19.003 9.607 1.00 0.00 C ATOM 399 OG SER A 125 -0.176 -17.685 9.561 1.00 0.00 O ATOM 0 H SER A 125 -0.160 -19.116 7.172 1.00 0.00 H new ATOM 0 HA SER A 125 -0.227 -21.028 9.281 1.00 0.00 H new ATOM 0 HB2 SER A 125 0.583 -19.269 10.641 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.312 -19.025 9.067 1.00 0.00 H new ATOM 0 HG SER A 125 0.034 -17.275 8.696 1.00 0.00 H new ATOM 405 N HIS A 126 -2.684 -18.849 9.017 1.00 0.00 N ATOM 406 CA HIS A 126 -4.040 -18.549 9.448 1.00 0.00 C ATOM 407 C HIS A 126 -4.944 -19.752 9.172 1.00 0.00 C ATOM 408 O HIS A 126 -5.913 -19.984 9.894 1.00 0.00 O ATOM 409 CB HIS A 126 -4.548 -17.264 8.791 1.00 0.00 C ATOM 410 CG HIS A 126 -3.789 -16.024 9.200 1.00 0.00 C ATOM 411 ND1 HIS A 126 -3.509 -15.718 10.521 1.00 0.00 N ATOM 412 CD2 HIS A 126 -3.256 -15.017 8.450 1.00 0.00 C ATOM 413 CE1 HIS A 126 -2.838 -14.576 10.553 1.00 0.00 C ATOM 414 NE2 HIS A 126 -2.683 -14.143 9.269 1.00 0.00 N ATOM 0 H HIS A 126 -2.326 -18.241 8.281 1.00 0.00 H new ATOM 0 HA HIS A 126 -4.051 -18.368 10.523 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.488 -17.374 7.708 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.601 -17.132 9.041 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.774 -16.277 11.332 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -3.294 -14.943 7.373 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.477 -14.076 11.440 1.00 0.00 H new ATOM 422 N THR A 127 -4.593 -20.488 8.128 1.00 0.00 N ATOM 423 CA THR A 127 -5.361 -21.662 7.748 1.00 0.00 C ATOM 424 C THR A 127 -5.802 -22.436 8.992 1.00 0.00 C ATOM 425 O THR A 127 -6.825 -23.118 8.973 1.00 0.00 O ATOM 426 CB THR A 127 -4.510 -22.492 6.785 1.00 0.00 C ATOM 427 OG1 THR A 127 -3.737 -21.524 6.081 1.00 0.00 O ATOM 428 CG2 THR A 127 -5.346 -23.166 5.695 1.00 0.00 C ATOM 0 H THR A 127 -3.787 -20.294 7.533 1.00 0.00 H new ATOM 0 HA THR A 127 -6.281 -21.384 7.234 1.00 0.00 H new ATOM 0 HB THR A 127 -3.966 -23.252 7.346 1.00 0.00 H new ATOM 0 HG1 THR A 127 -4.222 -21.240 5.278 1.00 0.00 H new ATOM 0 HG21 THR A 127 -4.693 -23.742 5.039 1.00 0.00 H new ATOM 0 HG22 THR A 127 -6.076 -23.832 6.156 1.00 0.00 H new ATOM 0 HG23 THR A 127 -5.866 -22.405 5.112 1.00 0.00 H new ATOM 436 N ASN A 128 -5.006 -22.305 10.043 1.00 0.00 N ATOM 437 CA ASN A 128 -5.301 -22.985 11.294 1.00 0.00 C ATOM 438 C ASN A 128 -5.129 -22.003 12.455 1.00 0.00 C ATOM 439 O ASN A 128 -6.000 -21.896 13.317 1.00 0.00 O ATOM 440 CB ASN A 128 -4.347 -24.159 11.521 1.00 0.00 C ATOM 441 CG ASN A 128 -2.946 -23.837 10.997 1.00 0.00 C ATOM 442 OD1 ASN A 128 -2.349 -22.825 11.328 1.00 0.00 O ATOM 443 ND2 ASN A 128 -2.457 -24.750 10.164 1.00 0.00 N ATOM 0 H ASN A 128 -4.158 -21.739 10.055 1.00 0.00 H new ATOM 0 HA ASN A 128 -6.324 -23.358 11.243 1.00 0.00 H new ATOM 0 HB2 ASN A 128 -4.297 -24.391 12.585 1.00 0.00 H new ATOM 0 HB3 ASN A 128 -4.732 -25.047 11.019 1.00 0.00 H new ATOM 0 HD21 ASN A 128 -1.529 -24.626 9.760 1.00 0.00 H new ATOM 0 HD22 ASN A 128 -3.010 -25.574 9.929 1.00 0.00 H new ATOM 450 N GLU A 129 -3.998 -21.311 12.440 1.00 0.00 N ATOM 451 CA GLU A 129 -3.700 -20.344 13.482 1.00 0.00 C ATOM 452 C GLU A 129 -4.965 -19.574 13.869 1.00 0.00 C ATOM 453 O GLU A 129 -5.163 -19.247 15.038 1.00 0.00 O ATOM 454 CB GLU A 129 -2.591 -19.387 13.039 1.00 0.00 C ATOM 455 CG GLU A 129 -2.015 -18.624 14.235 1.00 0.00 C ATOM 456 CD GLU A 129 -2.539 -17.188 14.273 1.00 0.00 C ATOM 457 OE1 GLU A 129 -3.693 -16.993 13.837 1.00 0.00 O ATOM 458 OE2 GLU A 129 -1.773 -16.317 14.738 1.00 0.00 O ATOM 0 H GLU A 129 -3.278 -21.401 11.723 1.00 0.00 H new ATOM 0 HA GLU A 129 -3.343 -20.883 14.360 1.00 0.00 H new ATOM 0 HB2 GLU A 129 -1.798 -19.948 12.545 1.00 0.00 H new ATOM 0 HB3 GLU A 129 -2.985 -18.681 12.308 1.00 0.00 H new ATOM 0 HG2 GLU A 129 -2.280 -19.136 15.160 1.00 0.00 H new ATOM 0 HG3 GLU A 129 -0.927 -18.616 14.176 1.00 0.00 H new ATOM 465 N LYS A 130 -5.788 -19.308 12.865 1.00 0.00 N ATOM 466 CA LYS A 130 -7.028 -18.584 13.086 1.00 0.00 C ATOM 467 C LYS A 130 -8.139 -19.577 13.432 1.00 0.00 C ATOM 468 O LYS A 130 -7.983 -20.400 14.333 1.00 0.00 O ATOM 469 CB LYS A 130 -7.351 -17.694 11.883 1.00 0.00 C ATOM 470 CG LYS A 130 -8.610 -16.864 12.138 1.00 0.00 C ATOM 471 CD LYS A 130 -9.508 -16.836 10.900 1.00 0.00 C ATOM 472 CE LYS A 130 -9.913 -18.252 10.485 1.00 0.00 C ATOM 473 NZ LYS A 130 -11.209 -18.232 9.770 1.00 0.00 N ATOM 0 H LYS A 130 -5.620 -19.581 11.897 1.00 0.00 H new ATOM 0 HA LYS A 130 -6.928 -17.908 13.935 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -6.509 -17.032 11.680 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -7.492 -18.312 10.996 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -9.160 -17.281 12.981 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -8.330 -15.847 12.412 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -10.400 -16.244 11.107 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -8.985 -16.348 10.078 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -9.144 -18.683 9.844 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -9.987 -18.889 11.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -11.469 -19.201 9.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -11.943 -17.840 10.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -11.126 -17.641 8.918 1.00 0.00 H new TER 487 LYS A 130 HETATM 488 ZN ZN A 1 -1.762 -12.443 8.712 1.00 0.00 ZN