USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 244 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= 0.126 USER MOD Single : A 110 THR OG1 : rot -12:sc= 0.778 USER MOD Single : A 116 GLN : amide:sc= -0.255 K(o=-0.25,f=-1.7) USER MOD Single : A 118 TYR OH : rot 180:sc= 0 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 -59:sc= 0.906 USER MOD Single : A 127 THR OG1 : rot 180:sc= 0 USER MOD Single : A 128 ASN : amide:sc= -2.43! K(o=-2.4!,f=-0.4) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 102 2.506 -1.591 -4.365 1.00 0.00 N ATOM 2 CA ARG A 102 3.298 -2.759 -4.707 1.00 0.00 C ATOM 3 C ARG A 102 3.482 -3.654 -3.479 1.00 0.00 C ATOM 4 O ARG A 102 3.461 -4.879 -3.590 1.00 0.00 O ATOM 5 CB ARG A 102 4.672 -2.356 -5.245 1.00 0.00 C ATOM 6 CG ARG A 102 4.549 -1.235 -6.279 1.00 0.00 C ATOM 7 CD ARG A 102 5.491 -0.076 -5.947 1.00 0.00 C ATOM 8 NE ARG A 102 5.032 1.159 -6.621 1.00 0.00 N ATOM 9 CZ ARG A 102 5.400 2.394 -6.256 1.00 0.00 C ATOM 10 NH1 ARG A 102 6.267 2.565 -5.248 1.00 0.00 N ATOM 11 NH2 ARG A 102 4.904 3.460 -6.900 1.00 0.00 N ATOM 0 HA ARG A 102 2.763 -3.306 -5.483 1.00 0.00 H new ATOM 0 HB2 ARG A 102 5.307 -2.028 -4.422 1.00 0.00 H new ATOM 0 HB3 ARG A 102 5.157 -3.221 -5.697 1.00 0.00 H new ATOM 0 HG2 ARG A 102 4.780 -1.623 -7.271 1.00 0.00 H new ATOM 0 HG3 ARG A 102 3.521 -0.875 -6.310 1.00 0.00 H new ATOM 0 HD2 ARG A 102 5.524 0.079 -4.869 1.00 0.00 H new ATOM 0 HD3 ARG A 102 6.505 -0.318 -6.265 1.00 0.00 H new ATOM 0 HE ARG A 102 4.396 1.064 -7.413 1.00 0.00 H new ATOM 0 HH11 ARG A 102 6.647 1.754 -4.759 1.00 0.00 H new ATOM 0 HH12 ARG A 102 6.547 3.506 -4.970 1.00 0.00 H new ATOM 0 HH21 ARG A 102 4.246 3.331 -7.669 1.00 0.00 H new ATOM 0 HH22 ARG A 102 5.185 4.400 -6.621 1.00 0.00 H new ATOM 25 N SER A 103 3.657 -3.007 -2.337 1.00 0.00 N ATOM 26 CA SER A 103 3.844 -3.728 -1.089 1.00 0.00 C ATOM 27 C SER A 103 2.780 -4.819 -0.950 1.00 0.00 C ATOM 28 O SER A 103 1.867 -4.907 -1.769 1.00 0.00 O ATOM 29 CB SER A 103 3.790 -2.778 0.109 1.00 0.00 C ATOM 30 OG SER A 103 3.974 -1.419 -0.278 1.00 0.00 O ATOM 0 H SER A 103 3.673 -1.991 -2.249 1.00 0.00 H new ATOM 0 HA SER A 103 4.830 -4.192 -1.106 1.00 0.00 H new ATOM 0 HB2 SER A 103 2.829 -2.884 0.613 1.00 0.00 H new ATOM 0 HB3 SER A 103 4.560 -3.057 0.828 1.00 0.00 H new ATOM 0 HG SER A 103 3.931 -0.844 0.515 1.00 0.00 H new ATOM 36 N PHE A 104 2.934 -5.621 0.093 1.00 0.00 N ATOM 37 CA PHE A 104 1.998 -6.702 0.349 1.00 0.00 C ATOM 38 C PHE A 104 1.752 -6.871 1.850 1.00 0.00 C ATOM 39 O PHE A 104 2.672 -7.185 2.602 1.00 0.00 O ATOM 40 CB PHE A 104 2.632 -7.982 -0.198 1.00 0.00 C ATOM 41 CG PHE A 104 3.043 -7.893 -1.669 1.00 0.00 C ATOM 42 CD1 PHE A 104 4.236 -7.336 -2.009 1.00 0.00 C ATOM 43 CD2 PHE A 104 2.215 -8.371 -2.637 1.00 0.00 C ATOM 44 CE1 PHE A 104 4.618 -7.253 -3.374 1.00 0.00 C ATOM 45 CE2 PHE A 104 2.597 -8.289 -4.002 1.00 0.00 C ATOM 46 CZ PHE A 104 3.790 -7.732 -4.342 1.00 0.00 C ATOM 0 H PHE A 104 3.693 -5.544 0.770 1.00 0.00 H new ATOM 0 HA PHE A 104 1.042 -6.486 -0.127 1.00 0.00 H new ATOM 0 HB2 PHE A 104 3.510 -8.225 0.400 1.00 0.00 H new ATOM 0 HB3 PHE A 104 1.927 -8.805 -0.077 1.00 0.00 H new ATOM 0 HD1 PHE A 104 4.893 -6.957 -1.241 1.00 0.00 H new ATOM 0 HD2 PHE A 104 1.267 -8.813 -2.367 1.00 0.00 H new ATOM 0 HE1 PHE A 104 5.565 -6.810 -3.644 1.00 0.00 H new ATOM 0 HE2 PHE A 104 1.940 -8.669 -4.770 1.00 0.00 H new ATOM 0 HZ PHE A 104 4.080 -7.670 -5.380 1.00 0.00 H new ATOM 56 N VAL A 105 0.505 -6.653 2.241 1.00 0.00 N ATOM 57 CA VAL A 105 0.126 -6.776 3.639 1.00 0.00 C ATOM 58 C VAL A 105 -0.919 -7.885 3.783 1.00 0.00 C ATOM 59 O VAL A 105 -1.819 -8.006 2.954 1.00 0.00 O ATOM 60 CB VAL A 105 -0.357 -5.425 4.171 1.00 0.00 C ATOM 61 CG1 VAL A 105 -0.645 -5.499 5.672 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.654 -4.320 3.859 1.00 0.00 C ATOM 0 H VAL A 105 -0.256 -6.392 1.614 1.00 0.00 H new ATOM 0 HA VAL A 105 0.986 -7.059 4.245 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.289 -5.178 3.663 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -0.987 -4.526 6.025 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -1.418 -6.245 5.858 1.00 0.00 H new ATOM 0 HG13 VAL A 105 0.264 -5.779 6.204 1.00 0.00 H new ATOM 0 HG21 VAL A 105 0.287 -3.370 4.248 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.609 -4.558 4.327 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.787 -4.243 2.780 1.00 0.00 H new ATOM 72 N CYS A 106 -0.764 -8.665 4.842 1.00 0.00 N ATOM 73 CA CYS A 106 -1.683 -9.759 5.106 1.00 0.00 C ATOM 74 C CYS A 106 -3.008 -9.167 5.592 1.00 0.00 C ATOM 75 O CYS A 106 -3.102 -8.689 6.722 1.00 0.00 O ATOM 76 CB CYS A 106 -1.102 -10.756 6.111 1.00 0.00 C ATOM 77 SG CYS A 106 -2.281 -12.129 6.384 1.00 0.00 S ATOM 0 H CYS A 106 -0.016 -8.561 5.528 1.00 0.00 H new ATOM 0 HA CYS A 106 -1.852 -10.324 4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.154 -11.148 5.741 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.892 -10.253 7.055 1.00 0.00 H new ATOM 82 N GLU A 107 -3.999 -9.219 4.715 1.00 0.00 N ATOM 83 CA GLU A 107 -5.315 -8.693 5.040 1.00 0.00 C ATOM 84 C GLU A 107 -5.895 -9.428 6.251 1.00 0.00 C ATOM 85 O GLU A 107 -6.896 -8.998 6.820 1.00 0.00 O ATOM 86 CB GLU A 107 -6.256 -8.789 3.838 1.00 0.00 C ATOM 87 CG GLU A 107 -5.742 -7.945 2.671 1.00 0.00 C ATOM 88 CD GLU A 107 -5.404 -6.525 3.127 1.00 0.00 C ATOM 89 OE1 GLU A 107 -6.363 -5.741 3.300 1.00 0.00 O ATOM 90 OE2 GLU A 107 -4.195 -6.254 3.295 1.00 0.00 O ATOM 0 H GLU A 107 -3.918 -9.617 3.779 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.211 -7.638 5.294 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.348 -9.829 3.526 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.252 -8.452 4.124 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -4.856 -8.413 2.242 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -6.496 -7.908 1.885 1.00 0.00 H new ATOM 97 N VAL A 108 -5.240 -10.522 6.609 1.00 0.00 N ATOM 98 CA VAL A 108 -5.677 -11.320 7.741 1.00 0.00 C ATOM 99 C VAL A 108 -5.254 -10.630 9.039 1.00 0.00 C ATOM 100 O VAL A 108 -6.099 -10.209 9.828 1.00 0.00 O ATOM 101 CB VAL A 108 -5.137 -12.746 7.618 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.689 -13.640 8.729 1.00 0.00 C ATOM 103 CG2 VAL A 108 -5.447 -13.331 6.238 1.00 0.00 C ATOM 0 H VAL A 108 -4.409 -10.875 6.134 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.764 -11.400 7.754 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.054 -12.705 7.730 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -5.289 -14.648 8.618 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -5.396 -13.238 9.699 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.777 -13.672 8.664 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.053 -14.345 6.176 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -6.526 -13.351 6.085 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -4.983 -12.714 5.469 1.00 0.00 H new ATOM 113 N CYS A 109 -3.945 -10.537 9.222 1.00 0.00 N ATOM 114 CA CYS A 109 -3.398 -9.904 10.411 1.00 0.00 C ATOM 115 C CYS A 109 -3.200 -8.417 10.117 1.00 0.00 C ATOM 116 O CYS A 109 -3.776 -7.565 10.793 1.00 0.00 O ATOM 117 CB CYS A 109 -2.098 -10.576 10.861 1.00 0.00 C ATOM 118 SG CYS A 109 -0.899 -10.606 9.479 1.00 0.00 S ATOM 0 H CYS A 109 -3.247 -10.889 8.567 1.00 0.00 H new ATOM 0 HA CYS A 109 -4.096 -10.018 11.241 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.675 -10.037 11.709 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.302 -11.592 11.199 1.00 0.00 H new ATOM 123 N THR A 110 -2.384 -8.149 9.108 1.00 0.00 N ATOM 124 CA THR A 110 -2.103 -6.778 8.717 1.00 0.00 C ATOM 125 C THR A 110 -0.598 -6.573 8.535 1.00 0.00 C ATOM 126 O THR A 110 -0.158 -5.492 8.147 1.00 0.00 O ATOM 127 CB THR A 110 -2.721 -5.850 9.765 1.00 0.00 C ATOM 128 OG1 THR A 110 -2.342 -4.544 9.340 1.00 0.00 O ATOM 129 CG2 THR A 110 -2.064 -6.000 11.139 1.00 0.00 C ATOM 0 H THR A 110 -1.909 -8.858 8.550 1.00 0.00 H new ATOM 0 HA THR A 110 -2.550 -6.543 7.751 1.00 0.00 H new ATOM 0 HB THR A 110 -3.788 -6.056 9.848 1.00 0.00 H new ATOM 0 HG1 THR A 110 -1.652 -4.613 8.648 1.00 0.00 H new ATOM 0 HG21 THR A 110 -2.539 -5.320 11.846 1.00 0.00 H new ATOM 0 HG22 THR A 110 -2.181 -7.026 11.488 1.00 0.00 H new ATOM 0 HG23 THR A 110 -1.003 -5.761 11.063 1.00 0.00 H new ATOM 137 N ARG A 111 0.150 -7.627 8.824 1.00 0.00 N ATOM 138 CA ARG A 111 1.596 -7.577 8.698 1.00 0.00 C ATOM 139 C ARG A 111 1.997 -7.498 7.223 1.00 0.00 C ATOM 140 O ARG A 111 1.339 -8.084 6.365 1.00 0.00 O ATOM 141 CB ARG A 111 2.248 -8.807 9.332 1.00 0.00 C ATOM 142 CG ARG A 111 3.238 -8.402 10.425 1.00 0.00 C ATOM 143 CD ARG A 111 3.804 -9.632 11.137 1.00 0.00 C ATOM 144 NE ARG A 111 3.495 -9.568 12.583 1.00 0.00 N ATOM 145 CZ ARG A 111 4.121 -10.294 13.518 1.00 0.00 C ATOM 146 NH1 ARG A 111 5.239 -9.828 14.091 1.00 0.00 N ATOM 147 NH2 ARG A 111 3.630 -11.487 13.882 1.00 0.00 N ATOM 0 H ARG A 111 -0.219 -8.522 9.145 1.00 0.00 H new ATOM 0 HA ARG A 111 1.944 -6.686 9.221 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.479 -9.453 9.755 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.764 -9.385 8.565 1.00 0.00 H new ATOM 0 HG2 ARG A 111 4.052 -7.824 9.987 1.00 0.00 H new ATOM 0 HG3 ARG A 111 2.742 -7.755 11.148 1.00 0.00 H new ATOM 0 HD2 ARG A 111 3.380 -10.539 10.706 1.00 0.00 H new ATOM 0 HD3 ARG A 111 4.883 -9.683 10.989 1.00 0.00 H new ATOM 0 HE ARG A 111 2.759 -8.931 12.887 1.00 0.00 H new ATOM 0 HH11 ARG A 111 5.613 -8.920 13.815 1.00 0.00 H new ATOM 0 HH12 ARG A 111 5.716 -10.381 14.803 1.00 0.00 H new ATOM 0 HH21 ARG A 111 2.779 -11.843 13.447 1.00 0.00 H new ATOM 0 HH22 ARG A 111 4.108 -12.039 14.594 1.00 0.00 H new ATOM 161 N ALA A 112 3.077 -6.771 6.975 1.00 0.00 N ATOM 162 CA ALA A 112 3.574 -6.609 5.619 1.00 0.00 C ATOM 163 C ALA A 112 4.905 -7.350 5.476 1.00 0.00 C ATOM 164 O ALA A 112 5.586 -7.607 6.468 1.00 0.00 O ATOM 165 CB ALA A 112 3.700 -5.119 5.297 1.00 0.00 C ATOM 0 H ALA A 112 3.621 -6.288 7.690 1.00 0.00 H new ATOM 0 HA ALA A 112 2.877 -7.041 4.901 1.00 0.00 H new ATOM 0 HB1 ALA A 112 4.073 -4.997 4.280 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.723 -4.644 5.385 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.394 -4.653 5.996 1.00 0.00 H new ATOM 171 N PHE A 113 5.234 -7.674 4.235 1.00 0.00 N ATOM 172 CA PHE A 113 6.471 -8.381 3.949 1.00 0.00 C ATOM 173 C PHE A 113 7.227 -7.721 2.794 1.00 0.00 C ATOM 174 O PHE A 113 7.961 -6.756 3.000 1.00 0.00 O ATOM 175 CB PHE A 113 6.089 -9.807 3.544 1.00 0.00 C ATOM 176 CG PHE A 113 5.481 -10.634 4.678 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.291 -11.279 5.559 1.00 0.00 C ATOM 178 CD2 PHE A 113 4.130 -10.724 4.805 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.727 -12.046 6.612 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.566 -11.492 5.858 1.00 0.00 C ATOM 181 CZ PHE A 113 4.376 -12.137 6.740 1.00 0.00 C ATOM 0 H PHE A 113 4.666 -7.460 3.415 1.00 0.00 H new ATOM 0 HA PHE A 113 7.118 -8.366 4.826 1.00 0.00 H new ATOM 0 HB2 PHE A 113 5.377 -9.761 2.720 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.977 -10.318 3.171 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.364 -11.208 5.458 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.486 -10.212 4.105 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.371 -12.558 7.312 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.493 -11.564 5.959 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.947 -12.721 7.541 1.00 0.00 H new ATOM 191 N ALA A 114 7.020 -8.267 1.605 1.00 0.00 N ATOM 192 CA ALA A 114 7.672 -7.743 0.417 1.00 0.00 C ATOM 193 C ALA A 114 7.204 -8.533 -0.807 1.00 0.00 C ATOM 194 O ALA A 114 6.662 -7.959 -1.750 1.00 0.00 O ATOM 195 CB ALA A 114 9.190 -7.799 0.601 1.00 0.00 C ATOM 0 H ALA A 114 6.410 -9.067 1.439 1.00 0.00 H new ATOM 0 HA ALA A 114 7.401 -6.699 0.259 1.00 0.00 H new ATOM 0 HB1 ALA A 114 9.679 -7.406 -0.290 1.00 0.00 H new ATOM 0 HB2 ALA A 114 9.474 -7.199 1.465 1.00 0.00 H new ATOM 0 HB3 ALA A 114 9.499 -8.832 0.759 1.00 0.00 H new ATOM 201 N ARG A 115 7.432 -9.838 -0.752 1.00 0.00 N ATOM 202 CA ARG A 115 7.040 -10.711 -1.845 1.00 0.00 C ATOM 203 C ARG A 115 5.837 -11.564 -1.436 1.00 0.00 C ATOM 204 O ARG A 115 5.805 -12.113 -0.337 1.00 0.00 O ATOM 205 CB ARG A 115 8.192 -11.630 -2.255 1.00 0.00 C ATOM 206 CG ARG A 115 9.449 -10.822 -2.584 1.00 0.00 C ATOM 207 CD ARG A 115 10.648 -11.321 -1.777 1.00 0.00 C ATOM 208 NE ARG A 115 11.814 -10.438 -2.003 1.00 0.00 N ATOM 209 CZ ARG A 115 12.882 -10.381 -1.196 1.00 0.00 C ATOM 210 NH1 ARG A 115 13.665 -11.458 -1.044 1.00 0.00 N ATOM 211 NH2 ARG A 115 13.168 -9.248 -0.541 1.00 0.00 N ATOM 0 H ARG A 115 7.883 -10.311 0.032 1.00 0.00 H new ATOM 0 HA ARG A 115 6.772 -10.082 -2.694 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.407 -12.331 -1.449 1.00 0.00 H new ATOM 0 HB3 ARG A 115 7.899 -12.222 -3.122 1.00 0.00 H new ATOM 0 HG2 ARG A 115 9.666 -10.898 -3.649 1.00 0.00 H new ATOM 0 HG3 ARG A 115 9.275 -9.768 -2.369 1.00 0.00 H new ATOM 0 HD2 ARG A 115 10.399 -11.343 -0.716 1.00 0.00 H new ATOM 0 HD3 ARG A 115 10.893 -12.342 -2.068 1.00 0.00 H new ATOM 0 HE ARG A 115 11.804 -9.835 -2.825 1.00 0.00 H new ATOM 0 HH11 ARG A 115 13.448 -12.321 -1.543 1.00 0.00 H new ATOM 0 HH12 ARG A 115 14.478 -11.415 -0.430 1.00 0.00 H new ATOM 0 HH21 ARG A 115 12.573 -8.428 -0.656 1.00 0.00 H new ATOM 0 HH22 ARG A 115 13.981 -9.205 0.073 1.00 0.00 H new ATOM 225 N GLN A 116 4.877 -11.649 -2.346 1.00 0.00 N ATOM 226 CA GLN A 116 3.674 -12.425 -2.094 1.00 0.00 C ATOM 227 C GLN A 116 4.040 -13.815 -1.568 1.00 0.00 C ATOM 228 O GLN A 116 3.256 -14.438 -0.854 1.00 0.00 O ATOM 229 CB GLN A 116 2.813 -12.526 -3.354 1.00 0.00 C ATOM 230 CG GLN A 116 1.400 -13.006 -3.016 1.00 0.00 C ATOM 231 CD GLN A 116 0.412 -11.838 -3.005 1.00 0.00 C ATOM 232 OE1 GLN A 116 0.293 -11.101 -2.041 1.00 0.00 O ATOM 233 NE2 GLN A 116 -0.288 -11.713 -4.129 1.00 0.00 N ATOM 0 H GLN A 116 4.908 -11.194 -3.258 1.00 0.00 H new ATOM 0 HA GLN A 116 3.087 -11.912 -1.332 1.00 0.00 H new ATOM 0 HB2 GLN A 116 2.763 -11.553 -3.843 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.276 -13.215 -4.061 1.00 0.00 H new ATOM 0 HG2 GLN A 116 1.081 -13.750 -3.746 1.00 0.00 H new ATOM 0 HG3 GLN A 116 1.401 -13.495 -2.042 1.00 0.00 H new ATOM 0 HE21 GLN A 116 -0.138 -12.366 -4.898 1.00 0.00 H new ATOM 0 HE22 GLN A 116 -0.975 -10.964 -4.222 1.00 0.00 H new ATOM 242 N GLU A 117 5.231 -14.259 -1.941 1.00 0.00 N ATOM 243 CA GLU A 117 5.711 -15.562 -1.516 1.00 0.00 C ATOM 244 C GLU A 117 5.563 -15.715 -0.001 1.00 0.00 C ATOM 245 O GLU A 117 4.994 -16.695 0.476 1.00 0.00 O ATOM 246 CB GLU A 117 7.162 -15.782 -1.950 1.00 0.00 C ATOM 247 CG GLU A 117 7.918 -16.633 -0.928 1.00 0.00 C ATOM 248 CD GLU A 117 7.420 -18.079 -0.942 1.00 0.00 C ATOM 249 OE1 GLU A 117 7.387 -18.656 -2.051 1.00 0.00 O ATOM 250 OE2 GLU A 117 7.085 -18.576 0.154 1.00 0.00 O ATOM 0 H GLU A 117 5.878 -13.739 -2.533 1.00 0.00 H new ATOM 0 HA GLU A 117 5.102 -16.326 -2.000 1.00 0.00 H new ATOM 0 HB2 GLU A 117 7.184 -16.272 -2.923 1.00 0.00 H new ATOM 0 HB3 GLU A 117 7.660 -14.820 -2.066 1.00 0.00 H new ATOM 0 HG2 GLU A 117 8.985 -16.610 -1.149 1.00 0.00 H new ATOM 0 HG3 GLU A 117 7.790 -16.210 0.068 1.00 0.00 H new ATOM 257 N TYR A 118 6.086 -14.728 0.714 1.00 0.00 N ATOM 258 CA TYR A 118 6.019 -14.740 2.166 1.00 0.00 C ATOM 259 C TYR A 118 4.578 -14.567 2.649 1.00 0.00 C ATOM 260 O TYR A 118 4.159 -15.216 3.607 1.00 0.00 O ATOM 261 CB TYR A 118 6.849 -13.545 2.635 1.00 0.00 C ATOM 262 CG TYR A 118 8.360 -13.731 2.469 1.00 0.00 C ATOM 263 CD1 TYR A 118 9.010 -14.738 3.154 1.00 0.00 C ATOM 264 CD2 TYR A 118 9.070 -12.893 1.633 1.00 0.00 C ATOM 265 CE1 TYR A 118 10.430 -14.913 2.997 1.00 0.00 C ATOM 266 CE2 TYR A 118 10.491 -13.069 1.476 1.00 0.00 C ATOM 267 CZ TYR A 118 11.100 -14.070 2.166 1.00 0.00 C ATOM 268 OH TYR A 118 12.442 -14.236 2.018 1.00 0.00 O ATOM 0 H TYR A 118 6.557 -13.916 0.315 1.00 0.00 H new ATOM 0 HA TYR A 118 6.389 -15.686 2.560 1.00 0.00 H new ATOM 0 HB2 TYR A 118 6.539 -12.660 2.079 1.00 0.00 H new ATOM 0 HB3 TYR A 118 6.630 -13.354 3.686 1.00 0.00 H new ATOM 0 HD1 TYR A 118 8.454 -15.394 3.807 1.00 0.00 H new ATOM 0 HD2 TYR A 118 8.560 -12.106 1.097 1.00 0.00 H new ATOM 0 HE1 TYR A 118 10.952 -15.696 3.527 1.00 0.00 H new ATOM 0 HE2 TYR A 118 11.059 -12.421 0.825 1.00 0.00 H new ATOM 0 HH TYR A 118 12.788 -13.564 1.394 1.00 0.00 H new ATOM 278 N LEU A 119 3.859 -13.688 1.966 1.00 0.00 N ATOM 279 CA LEU A 119 2.475 -13.422 2.314 1.00 0.00 C ATOM 280 C LEU A 119 1.639 -14.678 2.063 1.00 0.00 C ATOM 281 O LEU A 119 0.962 -15.168 2.965 1.00 0.00 O ATOM 282 CB LEU A 119 1.964 -12.185 1.572 1.00 0.00 C ATOM 283 CG LEU A 119 0.444 -12.023 1.506 1.00 0.00 C ATOM 284 CD1 LEU A 119 -0.217 -12.513 2.796 1.00 0.00 C ATOM 285 CD2 LEU A 119 0.061 -10.578 1.179 1.00 0.00 C ATOM 0 H LEU A 119 4.210 -13.151 1.173 1.00 0.00 H new ATOM 0 HA LEU A 119 2.388 -13.188 3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 119 2.383 -11.300 2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.351 -12.211 0.553 1.00 0.00 H new ATOM 0 HG LEU A 119 0.069 -12.648 0.695 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.297 -12.386 2.722 1.00 0.00 H new ATOM 0 HD12 LEU A 119 0.015 -13.567 2.946 1.00 0.00 H new ATOM 0 HD13 LEU A 119 0.159 -11.935 3.640 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.025 -10.490 1.138 1.00 0.00 H new ATOM 0 HD22 LEU A 119 0.450 -9.915 1.952 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.484 -10.299 0.214 1.00 0.00 H new ATOM 297 N LYS A 120 1.714 -15.164 0.832 1.00 0.00 N ATOM 298 CA LYS A 120 0.973 -16.354 0.451 1.00 0.00 C ATOM 299 C LYS A 120 1.267 -17.475 1.450 1.00 0.00 C ATOM 300 O LYS A 120 0.355 -18.176 1.889 1.00 0.00 O ATOM 301 CB LYS A 120 1.274 -16.731 -1.002 1.00 0.00 C ATOM 302 CG LYS A 120 0.305 -16.037 -1.960 1.00 0.00 C ATOM 303 CD LYS A 120 -0.406 -17.055 -2.854 1.00 0.00 C ATOM 304 CE LYS A 120 0.538 -17.588 -3.934 1.00 0.00 C ATOM 305 NZ LYS A 120 -0.104 -18.690 -4.685 1.00 0.00 N ATOM 0 H LYS A 120 2.277 -14.755 0.086 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.099 -16.163 0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 120 2.298 -16.452 -1.249 1.00 0.00 H new ATOM 0 HB3 LYS A 120 1.200 -17.812 -1.124 1.00 0.00 H new ATOM 0 HG2 LYS A 120 -0.432 -15.471 -1.390 1.00 0.00 H new ATOM 0 HG3 LYS A 120 0.848 -15.322 -2.578 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -0.775 -17.882 -2.248 1.00 0.00 H new ATOM 0 HD3 LYS A 120 -1.274 -16.590 -3.321 1.00 0.00 H new ATOM 0 HE2 LYS A 120 0.809 -16.784 -4.618 1.00 0.00 H new ATOM 0 HE3 LYS A 120 1.462 -17.942 -3.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 0.550 -19.040 -5.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -0.341 -19.464 -4.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -0.973 -18.341 -5.138 1.00 0.00 H new ATOM 319 N ARG A 121 2.543 -17.609 1.781 1.00 0.00 N ATOM 320 CA ARG A 121 2.967 -18.633 2.722 1.00 0.00 C ATOM 321 C ARG A 121 2.505 -18.280 4.136 1.00 0.00 C ATOM 322 O ARG A 121 1.980 -19.132 4.851 1.00 0.00 O ATOM 323 CB ARG A 121 4.490 -18.789 2.715 1.00 0.00 C ATOM 324 CG ARG A 121 5.024 -19.019 4.130 1.00 0.00 C ATOM 325 CD ARG A 121 5.419 -17.697 4.789 1.00 0.00 C ATOM 326 NE ARG A 121 6.735 -17.835 5.452 1.00 0.00 N ATOM 327 CZ ARG A 121 6.934 -18.513 6.590 1.00 0.00 C ATOM 328 NH1 ARG A 121 6.516 -19.782 6.697 1.00 0.00 N ATOM 329 NH2 ARG A 121 7.553 -17.923 7.623 1.00 0.00 N ATOM 0 H ARG A 121 3.296 -17.027 1.415 1.00 0.00 H new ATOM 0 HA ARG A 121 2.514 -19.575 2.413 1.00 0.00 H new ATOM 0 HB2 ARG A 121 4.770 -19.626 2.076 1.00 0.00 H new ATOM 0 HB3 ARG A 121 4.949 -17.896 2.290 1.00 0.00 H new ATOM 0 HG2 ARG A 121 4.264 -19.517 4.733 1.00 0.00 H new ATOM 0 HG3 ARG A 121 5.887 -19.683 4.093 1.00 0.00 H new ATOM 0 HD2 ARG A 121 5.461 -16.906 4.040 1.00 0.00 H new ATOM 0 HD3 ARG A 121 4.664 -17.405 5.519 1.00 0.00 H new ATOM 0 HE ARG A 121 7.540 -17.386 5.015 1.00 0.00 H new ATOM 0 HH11 ARG A 121 6.046 -20.232 5.912 1.00 0.00 H new ATOM 0 HH12 ARG A 121 6.668 -20.298 7.564 1.00 0.00 H new ATOM 0 HH21 ARG A 121 7.872 -16.958 7.542 1.00 0.00 H new ATOM 0 HH22 ARG A 121 7.704 -18.440 8.489 1.00 0.00 H new ATOM 343 N HIS A 122 2.716 -17.023 4.497 1.00 0.00 N ATOM 344 CA HIS A 122 2.326 -16.547 5.814 1.00 0.00 C ATOM 345 C HIS A 122 0.863 -16.908 6.078 1.00 0.00 C ATOM 346 O HIS A 122 0.465 -17.108 7.225 1.00 0.00 O ATOM 347 CB HIS A 122 2.601 -15.049 5.954 1.00 0.00 C ATOM 348 CG HIS A 122 1.746 -14.361 6.991 1.00 0.00 C ATOM 349 ND1 HIS A 122 2.196 -14.085 8.270 1.00 0.00 N ATOM 350 CD2 HIS A 122 0.466 -13.895 6.924 1.00 0.00 C ATOM 351 CE1 HIS A 122 1.222 -13.481 8.934 1.00 0.00 C ATOM 352 NE2 HIS A 122 0.150 -13.365 8.099 1.00 0.00 N ATOM 0 H HIS A 122 3.152 -16.319 3.901 1.00 0.00 H new ATOM 0 HA HIS A 122 2.929 -17.041 6.576 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.651 -14.905 6.210 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.440 -14.569 4.989 1.00 0.00 H new ATOM 0 HD1 HIS A 122 3.120 -14.309 8.639 1.00 0.00 H new ATOM 0 HD2 HIS A 122 -0.181 -13.948 6.061 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.269 -13.140 9.958 1.00 0.00 H new ATOM 360 N TYR A 123 0.100 -16.979 4.996 1.00 0.00 N ATOM 361 CA TYR A 123 -1.311 -17.312 5.097 1.00 0.00 C ATOM 362 C TYR A 123 -1.502 -18.749 5.582 1.00 0.00 C ATOM 363 O TYR A 123 -2.616 -19.154 5.912 1.00 0.00 O ATOM 364 CB TYR A 123 -1.875 -17.185 3.680 1.00 0.00 C ATOM 365 CG TYR A 123 -2.956 -16.112 3.534 1.00 0.00 C ATOM 366 CD1 TYR A 123 -4.148 -16.235 4.219 1.00 0.00 C ATOM 367 CD2 TYR A 123 -2.739 -15.021 2.717 1.00 0.00 C ATOM 368 CE1 TYR A 123 -5.165 -15.225 4.082 1.00 0.00 C ATOM 369 CE2 TYR A 123 -3.756 -14.011 2.580 1.00 0.00 C ATOM 370 CZ TYR A 123 -4.919 -14.163 3.269 1.00 0.00 C ATOM 371 OH TYR A 123 -5.880 -13.208 3.139 1.00 0.00 O ATOM 0 H TYR A 123 0.432 -16.812 4.046 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.811 -16.654 5.808 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.059 -16.959 2.994 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.289 -18.147 3.377 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.318 -17.089 4.858 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.807 -14.925 2.181 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.102 -15.309 4.613 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.599 -13.152 1.944 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.566 -12.509 2.528 1.00 0.00 H new ATOM 381 N ARG A 124 -0.399 -19.482 5.612 1.00 0.00 N ATOM 382 CA ARG A 124 -0.430 -20.867 6.052 1.00 0.00 C ATOM 383 C ARG A 124 -0.806 -20.944 7.533 1.00 0.00 C ATOM 384 O ARG A 124 -1.624 -21.773 7.927 1.00 0.00 O ATOM 385 CB ARG A 124 0.925 -21.543 5.840 1.00 0.00 C ATOM 386 CG ARG A 124 0.836 -23.046 6.112 1.00 0.00 C ATOM 387 CD ARG A 124 0.069 -23.760 4.998 1.00 0.00 C ATOM 388 NE ARG A 124 0.877 -23.778 3.758 1.00 0.00 N ATOM 389 CZ ARG A 124 0.408 -24.156 2.561 1.00 0.00 C ATOM 390 NH1 ARG A 124 -0.622 -23.501 2.008 1.00 0.00 N ATOM 391 NH2 ARG A 124 0.970 -25.189 1.918 1.00 0.00 N ATOM 0 H ARG A 124 0.523 -19.143 5.338 1.00 0.00 H new ATOM 0 HA ARG A 124 -1.179 -21.388 5.456 1.00 0.00 H new ATOM 0 HB2 ARG A 124 1.264 -21.374 4.818 1.00 0.00 H new ATOM 0 HB3 ARG A 124 1.667 -21.094 6.500 1.00 0.00 H new ATOM 0 HG2 ARG A 124 1.839 -23.464 6.194 1.00 0.00 H new ATOM 0 HG3 ARG A 124 0.340 -23.218 7.067 1.00 0.00 H new ATOM 0 HD2 ARG A 124 -0.167 -24.780 5.303 1.00 0.00 H new ATOM 0 HD3 ARG A 124 -0.879 -23.254 4.816 1.00 0.00 H new ATOM 0 HE ARG A 124 1.852 -23.484 3.818 1.00 0.00 H new ATOM 0 HH11 ARG A 124 -1.049 -22.715 2.498 1.00 0.00 H new ATOM 0 HH12 ARG A 124 -0.979 -23.789 1.097 1.00 0.00 H new ATOM 0 HH21 ARG A 124 1.754 -25.687 2.340 1.00 0.00 H new ATOM 0 HH22 ARG A 124 0.614 -25.477 1.007 1.00 0.00 H new ATOM 405 N SER A 125 -0.190 -20.068 8.314 1.00 0.00 N ATOM 406 CA SER A 125 -0.450 -20.027 9.742 1.00 0.00 C ATOM 407 C SER A 125 -1.922 -19.697 9.997 1.00 0.00 C ATOM 408 O SER A 125 -2.453 -19.999 11.065 1.00 0.00 O ATOM 409 CB SER A 125 0.451 -19.004 10.437 1.00 0.00 C ATOM 410 OG SER A 125 0.391 -17.726 9.808 1.00 0.00 O ATOM 0 H SER A 125 0.488 -19.381 7.984 1.00 0.00 H new ATOM 0 HA SER A 125 -0.227 -21.009 10.158 1.00 0.00 H new ATOM 0 HB2 SER A 125 0.153 -18.909 11.481 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.480 -19.363 10.431 1.00 0.00 H new ATOM 0 HG SER A 125 0.665 -17.810 8.871 1.00 0.00 H new ATOM 416 N HIS A 126 -2.539 -19.082 8.999 1.00 0.00 N ATOM 417 CA HIS A 126 -3.939 -18.708 9.103 1.00 0.00 C ATOM 418 C HIS A 126 -4.819 -19.906 8.740 1.00 0.00 C ATOM 419 O HIS A 126 -6.032 -19.768 8.588 1.00 0.00 O ATOM 420 CB HIS A 126 -4.237 -17.475 8.247 1.00 0.00 C ATOM 421 CG HIS A 126 -3.601 -16.205 8.758 1.00 0.00 C ATOM 422 ND1 HIS A 126 -3.562 -15.873 10.101 1.00 0.00 N ATOM 423 CD2 HIS A 126 -2.976 -15.190 8.092 1.00 0.00 C ATOM 424 CE1 HIS A 126 -2.942 -14.709 10.227 1.00 0.00 C ATOM 425 NE2 HIS A 126 -2.581 -14.287 8.981 1.00 0.00 N ATOM 0 H HIS A 126 -2.095 -18.833 8.115 1.00 0.00 H new ATOM 0 HA HIS A 126 -4.169 -18.430 10.132 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -3.891 -17.659 7.230 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.317 -17.333 8.195 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.946 -16.430 10.864 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -2.828 -15.132 7.024 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.755 -14.186 11.153 1.00 0.00 H new ATOM 433 N THR A 127 -4.173 -21.057 8.614 1.00 0.00 N ATOM 434 CA THR A 127 -4.882 -22.279 8.272 1.00 0.00 C ATOM 435 C THR A 127 -3.891 -23.423 8.044 1.00 0.00 C ATOM 436 O THR A 127 -3.127 -23.403 7.080 1.00 0.00 O ATOM 437 CB THR A 127 -5.766 -21.989 7.059 1.00 0.00 C ATOM 438 OG1 THR A 127 -5.712 -23.191 6.294 1.00 0.00 O ATOM 439 CG2 THR A 127 -5.163 -20.932 6.133 1.00 0.00 C ATOM 0 H THR A 127 -3.167 -21.169 8.743 1.00 0.00 H new ATOM 0 HA THR A 127 -5.525 -22.606 9.089 1.00 0.00 H new ATOM 0 HB THR A 127 -6.748 -21.657 7.398 1.00 0.00 H new ATOM 0 HG1 THR A 127 -6.260 -23.091 5.488 1.00 0.00 H new ATOM 0 HG21 THR A 127 -5.831 -20.764 5.288 1.00 0.00 H new ATOM 0 HG22 THR A 127 -5.031 -20.000 6.682 1.00 0.00 H new ATOM 0 HG23 THR A 127 -4.196 -21.277 5.768 1.00 0.00 H new ATOM 447 N ASN A 128 -3.938 -24.392 8.946 1.00 0.00 N ATOM 448 CA ASN A 128 -3.054 -25.542 8.855 1.00 0.00 C ATOM 449 C ASN A 128 -3.859 -26.819 9.107 1.00 0.00 C ATOM 450 O ASN A 128 -5.005 -26.930 8.677 1.00 0.00 O ATOM 451 CB ASN A 128 -1.943 -25.468 9.904 1.00 0.00 C ATOM 452 CG ASN A 128 -1.540 -24.016 10.174 1.00 0.00 C ATOM 453 OD1 ASN A 128 -2.152 -23.311 10.959 1.00 0.00 O ATOM 454 ND2 ASN A 128 -0.478 -23.613 9.483 1.00 0.00 N ATOM 0 H ASN A 128 -4.574 -24.405 9.743 1.00 0.00 H new ATOM 0 HA ASN A 128 -2.609 -25.548 7.860 1.00 0.00 H new ATOM 0 HB2 ASN A 128 -2.280 -25.934 10.830 1.00 0.00 H new ATOM 0 HB3 ASN A 128 -1.076 -26.032 9.561 1.00 0.00 H new ATOM 0 HD21 ASN A 128 -0.129 -22.661 9.594 1.00 0.00 H new ATOM 0 HD22 ASN A 128 -0.013 -24.256 8.842 1.00 0.00 H new ATOM 461 N GLU A 129 -3.225 -27.750 9.804 1.00 0.00 N ATOM 462 CA GLU A 129 -3.867 -29.015 10.120 1.00 0.00 C ATOM 463 C GLU A 129 -3.841 -29.263 11.629 1.00 0.00 C ATOM 464 O GLU A 129 -3.303 -30.269 12.088 1.00 0.00 O ATOM 465 CB GLU A 129 -3.206 -30.169 9.363 1.00 0.00 C ATOM 466 CG GLU A 129 -2.959 -29.795 7.900 1.00 0.00 C ATOM 467 CD GLU A 129 -4.111 -28.957 7.345 1.00 0.00 C ATOM 468 OE1 GLU A 129 -5.272 -29.333 7.621 1.00 0.00 O ATOM 469 OE2 GLU A 129 -3.807 -27.957 6.661 1.00 0.00 O ATOM 0 H GLU A 129 -2.274 -27.654 10.159 1.00 0.00 H new ATOM 0 HA GLU A 129 -4.907 -28.961 9.799 1.00 0.00 H new ATOM 0 HB2 GLU A 129 -2.261 -30.428 9.840 1.00 0.00 H new ATOM 0 HB3 GLU A 129 -3.841 -31.053 9.414 1.00 0.00 H new ATOM 0 HG2 GLU A 129 -2.026 -29.237 7.816 1.00 0.00 H new ATOM 0 HG3 GLU A 129 -2.844 -30.700 7.304 1.00 0.00 H new ATOM 476 N LYS A 130 -4.429 -28.327 12.360 1.00 0.00 N ATOM 477 CA LYS A 130 -4.481 -28.431 13.808 1.00 0.00 C ATOM 478 C LYS A 130 -5.681 -27.639 14.330 1.00 0.00 C ATOM 479 O LYS A 130 -5.885 -26.489 13.945 1.00 0.00 O ATOM 480 CB LYS A 130 -3.146 -28.002 14.424 1.00 0.00 C ATOM 481 CG LYS A 130 -3.298 -27.721 15.920 1.00 0.00 C ATOM 482 CD LYS A 130 -2.129 -28.314 16.710 1.00 0.00 C ATOM 483 CE LYS A 130 -0.804 -27.673 16.293 1.00 0.00 C ATOM 484 NZ LYS A 130 0.320 -28.268 17.048 1.00 0.00 N ATOM 0 H LYS A 130 -4.873 -27.493 11.976 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.628 -29.468 14.110 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -2.403 -28.784 14.271 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -2.778 -27.109 13.918 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -3.347 -26.645 16.089 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -4.236 -28.143 16.280 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -2.291 -28.161 17.777 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -2.084 -29.391 16.546 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -0.646 -27.813 15.224 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -0.841 -26.598 16.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 1.212 -27.821 16.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 0.175 -28.112 18.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 0.364 -29.289 16.857 1.00 0.00 H new TER 498 LYS A 130 HETATM 499 ZN ZN A 1 -1.623 -12.570 8.561 1.00 0.00 ZN