USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 340 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 95 HIS HE2 : A 95 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 87 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 GLN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : A 100 HIS : no HE2:sc= 0.764 K(o=0.76,f=-5.2!) USER MOD Single : A 103 CYS SG : rot 37:sc= 0.811 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0475) USER MOD Single : A 116 GLN : amide:sc= -0.034 K(o=-0.034,f=-0.78) USER MOD Single : A 117 SER OG : rot 180:sc= -0.066 USER MOD Single : A 119 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 HIS : no HD1:sc= -1.11 X(o=-1.1,f=-1.2) USER MOD Single : A 123 HIS : no HD1:sc= -0.0236 X(o=-0.024,f=-0.13) USER MOD Single : A 125 MET CE :methyl 155:sc= -0.0959 (180deg=-0.603) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 86 12.729 -4.981 -6.872 1.00 0.00 N ATOM 2 CA GLY A 86 13.461 -5.056 -8.147 1.00 0.00 C ATOM 3 C GLY A 86 12.796 -4.261 -9.275 1.00 0.00 C ATOM 4 O GLY A 86 13.465 -3.872 -10.249 1.00 0.00 O ATOM 0 HA2 GLY A 86 14.475 -4.684 -7.998 1.00 0.00 H new ATOM 0 HA3 GLY A 86 13.546 -6.100 -8.449 1.00 0.00 H new ATOM 8 N THR A 87 11.476 -4.020 -9.139 1.00 0.00 N ATOM 9 CA THR A 87 10.739 -3.105 -10.013 1.00 0.00 C ATOM 10 C THR A 87 11.155 -1.652 -9.673 1.00 0.00 C ATOM 11 O THR A 87 10.752 -1.107 -8.630 1.00 0.00 O ATOM 12 CB THR A 87 9.193 -3.287 -9.827 1.00 0.00 C ATOM 13 OG1 THR A 87 8.833 -4.661 -10.035 1.00 0.00 O ATOM 14 CG2 THR A 87 8.370 -2.386 -10.775 1.00 0.00 C ATOM 0 H THR A 87 10.899 -4.456 -8.420 1.00 0.00 H new ATOM 0 HA THR A 87 10.978 -3.324 -11.054 1.00 0.00 H new ATOM 0 HB THR A 87 8.957 -2.987 -8.806 1.00 0.00 H new ATOM 0 HG1 THR A 87 7.866 -4.768 -9.916 1.00 0.00 H new ATOM 0 HG21 THR A 87 7.307 -2.553 -10.603 1.00 0.00 H new ATOM 0 HG22 THR A 87 8.609 -1.340 -10.582 1.00 0.00 H new ATOM 0 HG23 THR A 87 8.613 -2.629 -11.810 1.00 0.00 H new ATOM 22 N GLN A 88 12.029 -1.073 -10.527 1.00 0.00 N ATOM 23 CA GLN A 88 12.536 0.306 -10.382 1.00 0.00 C ATOM 24 C GLN A 88 11.372 1.319 -10.418 1.00 0.00 C ATOM 25 O GLN A 88 10.562 1.318 -11.356 1.00 0.00 O ATOM 26 CB GLN A 88 13.604 0.612 -11.478 1.00 0.00 C ATOM 27 CG GLN A 88 13.157 0.320 -12.942 1.00 0.00 C ATOM 28 CD GLN A 88 14.238 0.579 -14.004 1.00 0.00 C ATOM 29 OE1 GLN A 88 15.498 0.346 -13.673 1.00 0.00 O flip ATOM 30 NE2 GLN A 88 13.934 0.937 -15.147 1.00 0.00 N flip ATOM 0 H GLN A 88 12.404 -1.556 -11.343 1.00 0.00 H new ATOM 0 HA GLN A 88 13.023 0.402 -9.411 1.00 0.00 H new ATOM 0 HB2 GLN A 88 13.886 1.662 -11.404 1.00 0.00 H new ATOM 0 HB3 GLN A 88 14.498 0.026 -11.265 1.00 0.00 H new ATOM 0 HG2 GLN A 88 12.840 -0.721 -13.011 1.00 0.00 H new ATOM 0 HG3 GLN A 88 12.286 0.934 -13.172 1.00 0.00 H new ATOM 0 HE21 GLN A 88 12.957 1.112 -15.384 1.00 0.00 H new ATOM 0 HE22 GLN A 88 14.660 1.057 -15.854 1.00 0.00 H new ATOM 39 N GLY A 89 11.281 2.131 -9.355 1.00 0.00 N ATOM 40 CA GLY A 89 10.214 3.108 -9.202 1.00 0.00 C ATOM 41 C GLY A 89 10.379 4.298 -10.141 1.00 0.00 C ATOM 42 O GLY A 89 10.000 4.206 -11.315 1.00 0.00 O ATOM 0 H GLY A 89 11.948 2.123 -8.583 1.00 0.00 H new ATOM 0 HA2 GLY A 89 9.254 2.628 -9.393 1.00 0.00 H new ATOM 0 HA3 GLY A 89 10.193 3.462 -8.171 1.00 0.00 H new ATOM 46 N GLU A 90 10.973 5.404 -9.615 1.00 0.00 N ATOM 47 CA GLU A 90 11.184 6.691 -10.344 1.00 0.00 C ATOM 48 C GLU A 90 9.850 7.293 -10.845 1.00 0.00 C ATOM 49 O GLU A 90 9.843 8.127 -11.755 1.00 0.00 O ATOM 50 CB GLU A 90 12.160 6.514 -11.541 1.00 0.00 C ATOM 51 CG GLU A 90 13.507 5.840 -11.213 1.00 0.00 C ATOM 52 CD GLU A 90 14.354 5.646 -12.479 1.00 0.00 C ATOM 53 OE1 GLU A 90 15.283 6.449 -12.727 1.00 0.00 O ATOM 54 OE2 GLU A 90 14.056 4.717 -13.268 1.00 0.00 O ATOM 0 H GLU A 90 11.325 5.429 -8.658 1.00 0.00 H new ATOM 0 HA GLU A 90 11.628 7.383 -9.628 1.00 0.00 H new ATOM 0 HB2 GLU A 90 11.659 5.927 -12.310 1.00 0.00 H new ATOM 0 HB3 GLU A 90 12.361 7.496 -11.970 1.00 0.00 H new ATOM 0 HG2 GLU A 90 14.056 6.449 -10.495 1.00 0.00 H new ATOM 0 HG3 GLU A 90 13.328 4.874 -10.741 1.00 0.00 H new ATOM 61 N ARG A 91 8.726 6.882 -10.226 1.00 0.00 N ATOM 62 CA ARG A 91 7.367 7.336 -10.598 1.00 0.00 C ATOM 63 C ARG A 91 6.658 7.885 -9.355 1.00 0.00 C ATOM 64 O ARG A 91 6.643 7.232 -8.303 1.00 0.00 O ATOM 65 CB ARG A 91 6.519 6.190 -11.226 1.00 0.00 C ATOM 66 CG ARG A 91 7.147 5.499 -12.455 1.00 0.00 C ATOM 67 CD ARG A 91 6.277 4.345 -12.988 1.00 0.00 C ATOM 68 NE ARG A 91 6.939 3.591 -14.065 1.00 0.00 N ATOM 69 CZ ARG A 91 6.310 2.973 -15.083 1.00 0.00 C ATOM 70 NH1 ARG A 91 5.008 3.117 -15.288 1.00 0.00 N ATOM 71 NH2 ARG A 91 7.001 2.226 -15.915 1.00 0.00 N ATOM 0 H ARG A 91 8.733 6.222 -9.449 1.00 0.00 H new ATOM 0 HA ARG A 91 7.469 8.118 -11.351 1.00 0.00 H new ATOM 0 HB2 ARG A 91 6.335 5.436 -10.461 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.549 6.595 -11.514 1.00 0.00 H new ATOM 0 HG2 ARG A 91 7.295 6.234 -13.246 1.00 0.00 H new ATOM 0 HG3 ARG A 91 8.132 5.115 -12.189 1.00 0.00 H new ATOM 0 HD2 ARG A 91 6.037 3.667 -12.169 1.00 0.00 H new ATOM 0 HD3 ARG A 91 5.333 4.746 -13.357 1.00 0.00 H new ATOM 0 HE ARG A 91 7.957 3.532 -14.038 1.00 0.00 H new ATOM 0 HH11 ARG A 91 4.456 3.708 -14.666 1.00 0.00 H new ATOM 0 HH12 ARG A 91 4.558 2.637 -16.067 1.00 0.00 H new ATOM 0 HH21 ARG A 91 8.007 2.117 -15.787 1.00 0.00 H new ATOM 0 HH22 ARG A 91 6.531 1.755 -16.688 1.00 0.00 H new ATOM 85 N CYS A 92 6.114 9.113 -9.483 1.00 0.00 N ATOM 86 CA CYS A 92 5.296 9.742 -8.444 1.00 0.00 C ATOM 87 C CYS A 92 3.980 8.954 -8.355 1.00 0.00 C ATOM 88 O CYS A 92 3.097 9.128 -9.203 1.00 0.00 O ATOM 89 CB CYS A 92 5.030 11.239 -8.797 1.00 0.00 C ATOM 90 SG CYS A 92 4.645 12.312 -7.377 1.00 0.00 S ATOM 0 H CYS A 92 6.234 9.691 -10.314 1.00 0.00 H new ATOM 0 HA CYS A 92 5.809 9.724 -7.482 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.908 11.637 -9.306 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.202 11.288 -9.504 1.00 0.00 H new ATOM 95 N ALA A 93 3.886 8.066 -7.339 1.00 0.00 N ATOM 96 CA ALA A 93 2.742 7.139 -7.150 1.00 0.00 C ATOM 97 C ALA A 93 1.410 7.884 -6.920 1.00 0.00 C ATOM 98 O ALA A 93 0.329 7.318 -7.124 1.00 0.00 O ATOM 99 CB ALA A 93 3.048 6.178 -5.981 1.00 0.00 C ATOM 0 H ALA A 93 4.605 7.970 -6.622 1.00 0.00 H new ATOM 0 HA ALA A 93 2.617 6.567 -8.069 1.00 0.00 H new ATOM 0 HB1 ALA A 93 2.209 5.497 -5.841 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.947 5.605 -6.207 1.00 0.00 H new ATOM 0 HB3 ALA A 93 3.204 6.753 -5.068 1.00 0.00 H new ATOM 105 N VAL A 94 1.529 9.161 -6.515 1.00 0.00 N ATOM 106 CA VAL A 94 0.390 10.052 -6.246 1.00 0.00 C ATOM 107 C VAL A 94 -0.454 10.297 -7.527 1.00 0.00 C ATOM 108 O VAL A 94 -1.679 10.347 -7.463 1.00 0.00 O ATOM 109 CB VAL A 94 0.873 11.438 -5.657 1.00 0.00 C ATOM 110 CG1 VAL A 94 -0.313 12.280 -5.129 1.00 0.00 C ATOM 111 CG2 VAL A 94 1.946 11.250 -4.557 1.00 0.00 C ATOM 0 H VAL A 94 2.433 9.608 -6.364 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.235 9.553 -5.506 1.00 0.00 H new ATOM 0 HB VAL A 94 1.332 11.987 -6.479 1.00 0.00 H new ATOM 0 HG11 VAL A 94 0.059 13.225 -4.733 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.010 12.478 -5.943 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -0.825 11.731 -4.338 1.00 0.00 H new ATOM 0 HG21 VAL A 94 2.252 12.225 -4.177 1.00 0.00 H new ATOM 0 HG22 VAL A 94 1.531 10.657 -3.742 1.00 0.00 H new ATOM 0 HG23 VAL A 94 2.811 10.736 -4.976 1.00 0.00 H new ATOM 121 N HIS A 95 0.221 10.437 -8.690 1.00 0.00 N ATOM 122 CA HIS A 95 -0.471 10.721 -9.978 1.00 0.00 C ATOM 123 C HIS A 95 -0.442 9.477 -10.878 1.00 0.00 C ATOM 124 O HIS A 95 -1.427 9.155 -11.543 1.00 0.00 O ATOM 125 CB HIS A 95 0.202 11.903 -10.741 1.00 0.00 C ATOM 126 CG HIS A 95 0.801 12.965 -9.869 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.198 13.491 -8.759 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.018 13.525 -9.925 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.069 14.318 -8.177 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.208 14.369 -8.845 1.00 0.00 N ATOM 0 H HIS A 95 1.235 10.360 -8.769 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.499 10.994 -9.741 1.00 0.00 H new ATOM 0 HB2 HIS A 95 0.984 11.501 -11.386 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.541 12.365 -11.391 1.00 0.00 H new ATOM 0 HD1 HIS A 95 -0.747 13.288 -8.435 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.746 13.343 -10.702 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.868 14.875 -7.274 1.00 0.00 H new ATOM 138 N GLY A 96 0.708 8.776 -10.856 1.00 0.00 N ATOM 139 CA GLY A 96 0.985 7.685 -11.789 1.00 0.00 C ATOM 140 C GLY A 96 1.702 8.195 -13.034 1.00 0.00 C ATOM 141 O GLY A 96 1.259 7.961 -14.162 1.00 0.00 O ATOM 0 H GLY A 96 1.462 8.954 -10.193 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.597 6.929 -11.297 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.051 7.202 -12.076 1.00 0.00 H new ATOM 145 N GLU A 97 2.806 8.929 -12.803 1.00 0.00 N ATOM 146 CA GLU A 97 3.694 9.470 -13.864 1.00 0.00 C ATOM 147 C GLU A 97 5.135 9.483 -13.342 1.00 0.00 C ATOM 148 O GLU A 97 5.343 9.416 -12.128 1.00 0.00 O ATOM 149 CB GLU A 97 3.220 10.891 -14.320 1.00 0.00 C ATOM 150 CG GLU A 97 3.041 11.955 -13.202 1.00 0.00 C ATOM 151 CD GLU A 97 4.324 12.730 -12.790 1.00 0.00 C ATOM 152 OE1 GLU A 97 4.908 12.433 -11.722 1.00 0.00 O ATOM 153 OE2 GLU A 97 4.737 13.652 -13.528 1.00 0.00 O ATOM 0 H GLU A 97 3.116 9.170 -11.862 1.00 0.00 H new ATOM 0 HA GLU A 97 3.648 8.832 -14.747 1.00 0.00 H new ATOM 0 HB2 GLU A 97 3.939 11.274 -15.044 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.270 10.782 -14.842 1.00 0.00 H new ATOM 0 HG2 GLU A 97 2.294 12.677 -13.531 1.00 0.00 H new ATOM 0 HG3 GLU A 97 2.639 11.461 -12.318 1.00 0.00 H new ATOM 160 N ARG A 98 6.108 9.564 -14.255 1.00 0.00 N ATOM 161 CA ARG A 98 7.539 9.559 -13.914 1.00 0.00 C ATOM 162 C ARG A 98 7.963 10.904 -13.290 1.00 0.00 C ATOM 163 O ARG A 98 7.537 11.974 -13.750 1.00 0.00 O ATOM 164 CB ARG A 98 8.391 9.248 -15.165 1.00 0.00 C ATOM 165 CG ARG A 98 9.912 9.208 -14.901 1.00 0.00 C ATOM 166 CD ARG A 98 10.729 8.807 -16.131 1.00 0.00 C ATOM 167 NE ARG A 98 12.169 8.845 -15.837 1.00 0.00 N ATOM 168 CZ ARG A 98 12.867 7.873 -15.230 1.00 0.00 C ATOM 169 NH1 ARG A 98 12.314 6.691 -14.962 1.00 0.00 N ATOM 170 NH2 ARG A 98 14.132 8.087 -14.921 1.00 0.00 N ATOM 0 H ARG A 98 5.927 9.635 -15.256 1.00 0.00 H new ATOM 0 HA ARG A 98 7.709 8.776 -13.175 1.00 0.00 H new ATOM 0 HB2 ARG A 98 8.079 8.287 -15.573 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.185 10.000 -15.927 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.240 10.190 -14.559 1.00 0.00 H new ATOM 0 HG3 ARG A 98 10.115 8.505 -14.093 1.00 0.00 H new ATOM 0 HD2 ARG A 98 10.445 7.804 -16.451 1.00 0.00 H new ATOM 0 HD3 ARG A 98 10.504 9.481 -16.958 1.00 0.00 H new ATOM 0 HE ARG A 98 12.681 9.681 -16.118 1.00 0.00 H new ATOM 0 HH11 ARG A 98 11.343 6.512 -15.219 1.00 0.00 H new ATOM 0 HH12 ARG A 98 12.861 5.965 -14.500 1.00 0.00 H new ATOM 0 HH21 ARG A 98 14.567 8.982 -15.144 1.00 0.00 H new ATOM 0 HH22 ARG A 98 14.675 7.357 -14.459 1.00 0.00 H new ATOM 184 N LEU A 99 8.814 10.824 -12.261 1.00 0.00 N ATOM 185 CA LEU A 99 9.285 11.979 -11.488 1.00 0.00 C ATOM 186 C LEU A 99 10.748 12.318 -11.862 1.00 0.00 C ATOM 187 O LEU A 99 11.568 11.413 -12.041 1.00 0.00 O ATOM 188 CB LEU A 99 9.102 11.666 -9.954 1.00 0.00 C ATOM 189 CG LEU A 99 10.021 10.568 -9.274 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.385 11.135 -8.833 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.323 9.872 -8.079 1.00 0.00 C ATOM 0 H LEU A 99 9.202 9.938 -11.936 1.00 0.00 H new ATOM 0 HA LEU A 99 8.697 12.866 -11.725 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.247 12.599 -9.409 1.00 0.00 H new ATOM 0 HB3 LEU A 99 8.065 11.366 -9.802 1.00 0.00 H new ATOM 0 HG LEU A 99 10.200 9.818 -10.045 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.977 10.343 -8.373 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.915 11.526 -9.702 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.230 11.937 -8.112 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.994 9.129 -7.648 1.00 0.00 H new ATOM 0 HD22 LEU A 99 9.070 10.615 -7.322 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.413 9.382 -8.424 1.00 0.00 H new ATOM 203 N HIS A 100 11.056 13.624 -12.024 1.00 0.00 N ATOM 204 CA HIS A 100 12.447 14.133 -12.065 1.00 0.00 C ATOM 205 C HIS A 100 12.506 15.471 -11.313 1.00 0.00 C ATOM 206 O HIS A 100 12.210 16.527 -11.886 1.00 0.00 O ATOM 207 CB HIS A 100 12.955 14.331 -13.529 1.00 0.00 C ATOM 208 CG HIS A 100 13.532 13.113 -14.194 1.00 0.00 C ATOM 209 ND1 HIS A 100 14.886 12.875 -14.308 1.00 0.00 N ATOM 210 CD2 HIS A 100 12.920 12.083 -14.833 1.00 0.00 C ATOM 211 CE1 HIS A 100 15.049 11.744 -14.997 1.00 0.00 C ATOM 212 NE2 HIS A 100 13.885 11.223 -15.347 1.00 0.00 N ATOM 0 H HIS A 100 10.351 14.353 -12.130 1.00 0.00 H new ATOM 0 HA HIS A 100 13.095 13.395 -11.592 1.00 0.00 H new ATOM 0 HB2 HIS A 100 12.125 14.693 -14.135 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.713 15.114 -13.527 1.00 0.00 H new ATOM 0 HD1 HIS A 100 15.632 13.461 -13.932 1.00 0.00 H new ATOM 0 HD2 HIS A 100 11.852 11.952 -14.927 1.00 0.00 H new ATOM 0 HE1 HIS A 100 16.008 11.310 -15.238 1.00 0.00 H new ATOM 220 N LEU A 101 12.841 15.381 -10.023 1.00 0.00 N ATOM 221 CA LEU A 101 13.165 16.520 -9.143 1.00 0.00 C ATOM 222 C LEU A 101 13.681 15.908 -7.817 1.00 0.00 C ATOM 223 O LEU A 101 13.361 14.756 -7.502 1.00 0.00 O ATOM 224 CB LEU A 101 11.906 17.444 -8.931 1.00 0.00 C ATOM 225 CG LEU A 101 12.116 18.940 -8.486 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.478 19.090 -6.993 1.00 0.00 C ATOM 227 CD2 LEU A 101 13.149 19.649 -9.395 1.00 0.00 C ATOM 0 H LEU A 101 12.898 14.484 -9.541 1.00 0.00 H new ATOM 0 HA LEU A 101 13.926 17.165 -9.581 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.347 17.456 -9.866 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.270 16.966 -8.185 1.00 0.00 H new ATOM 0 HG LEU A 101 11.153 19.435 -8.608 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.608 20.146 -6.755 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.677 18.676 -6.381 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.405 18.554 -6.788 1.00 0.00 H new ATOM 0 HD21 LEU A 101 13.276 20.681 -9.066 1.00 0.00 H new ATOM 0 HD22 LEU A 101 14.105 19.129 -9.334 1.00 0.00 H new ATOM 0 HD23 LEU A 101 12.795 19.638 -10.426 1.00 0.00 H new ATOM 239 N PHE A 102 14.480 16.660 -7.067 1.00 0.00 N ATOM 240 CA PHE A 102 14.909 16.289 -5.715 1.00 0.00 C ATOM 241 C PHE A 102 15.211 17.580 -4.963 1.00 0.00 C ATOM 242 O PHE A 102 16.049 18.366 -5.404 1.00 0.00 O ATOM 243 CB PHE A 102 16.167 15.372 -5.736 1.00 0.00 C ATOM 244 CG PHE A 102 16.525 14.756 -4.373 1.00 0.00 C ATOM 245 CD1 PHE A 102 17.232 15.481 -3.411 1.00 0.00 C ATOM 246 CD2 PHE A 102 16.134 13.457 -4.055 1.00 0.00 C ATOM 247 CE1 PHE A 102 17.524 14.928 -2.183 1.00 0.00 C ATOM 248 CE2 PHE A 102 16.432 12.903 -2.825 1.00 0.00 C ATOM 249 CZ PHE A 102 17.125 13.641 -1.889 1.00 0.00 C ATOM 0 H PHE A 102 14.854 17.555 -7.381 1.00 0.00 H new ATOM 0 HA PHE A 102 14.118 15.722 -5.224 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.004 14.568 -6.453 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.018 15.951 -6.095 1.00 0.00 H new ATOM 0 HD1 PHE A 102 17.554 16.488 -3.632 1.00 0.00 H new ATOM 0 HD2 PHE A 102 15.589 12.873 -4.782 1.00 0.00 H new ATOM 0 HE1 PHE A 102 18.067 15.504 -1.449 1.00 0.00 H new ATOM 0 HE2 PHE A 102 16.123 11.894 -2.597 1.00 0.00 H new ATOM 0 HZ PHE A 102 17.355 13.211 -0.925 1.00 0.00 H new ATOM 259 N CYS A 103 14.522 17.800 -3.847 1.00 0.00 N ATOM 260 CA CYS A 103 14.764 18.953 -2.981 1.00 0.00 C ATOM 261 C CYS A 103 15.704 18.520 -1.850 1.00 0.00 C ATOM 262 O CYS A 103 15.472 17.480 -1.231 1.00 0.00 O ATOM 263 CB CYS A 103 13.440 19.470 -2.431 1.00 0.00 C ATOM 264 SG CYS A 103 13.609 20.883 -1.316 1.00 0.00 S ATOM 0 H CYS A 103 13.779 17.184 -3.516 1.00 0.00 H new ATOM 0 HA CYS A 103 15.230 19.763 -3.542 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.798 19.753 -3.265 1.00 0.00 H new ATOM 0 HB3 CYS A 103 12.937 18.661 -1.902 1.00 0.00 H new ATOM 0 HG CYS A 103 14.561 21.660 -1.741 1.00 0.00 H new ATOM 270 N GLU A 104 16.769 19.304 -1.618 1.00 0.00 N ATOM 271 CA GLU A 104 17.820 18.984 -0.632 1.00 0.00 C ATOM 272 C GLU A 104 17.261 19.038 0.806 1.00 0.00 C ATOM 273 O GLU A 104 17.473 18.110 1.593 1.00 0.00 O ATOM 274 CB GLU A 104 19.015 19.959 -0.799 1.00 0.00 C ATOM 275 CG GLU A 104 19.721 19.903 -2.172 1.00 0.00 C ATOM 276 CD GLU A 104 20.454 18.576 -2.424 1.00 0.00 C ATOM 277 OE1 GLU A 104 19.905 17.681 -3.095 1.00 0.00 O ATOM 278 OE2 GLU A 104 21.593 18.418 -1.927 1.00 0.00 O ATOM 0 H GLU A 104 16.928 20.183 -2.111 1.00 0.00 H new ATOM 0 HA GLU A 104 18.171 17.968 -0.812 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.660 20.976 -0.632 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.749 19.746 -0.022 1.00 0.00 H new ATOM 0 HG2 GLU A 104 18.983 20.058 -2.959 1.00 0.00 H new ATOM 0 HG3 GLU A 104 20.435 20.723 -2.239 1.00 0.00 H new ATOM 285 N LYS A 105 16.527 20.127 1.134 1.00 0.00 N ATOM 286 CA LYS A 105 15.979 20.327 2.499 1.00 0.00 C ATOM 287 C LYS A 105 14.751 19.433 2.758 1.00 0.00 C ATOM 288 O LYS A 105 14.544 18.970 3.886 1.00 0.00 O ATOM 289 CB LYS A 105 15.619 21.811 2.777 1.00 0.00 C ATOM 290 CG LYS A 105 14.477 22.393 1.903 1.00 0.00 C ATOM 291 CD LYS A 105 13.869 23.681 2.505 1.00 0.00 C ATOM 292 CE LYS A 105 13.197 23.428 3.873 1.00 0.00 C ATOM 293 NZ LYS A 105 12.668 24.671 4.487 1.00 0.00 N ATOM 0 H LYS A 105 16.301 20.876 0.479 1.00 0.00 H new ATOM 0 HA LYS A 105 16.773 20.037 3.188 1.00 0.00 H new ATOM 0 HB2 LYS A 105 15.337 21.909 3.825 1.00 0.00 H new ATOM 0 HB3 LYS A 105 16.512 22.418 2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.861 22.608 0.906 1.00 0.00 H new ATOM 0 HG3 LYS A 105 13.693 21.644 1.789 1.00 0.00 H new ATOM 0 HD2 LYS A 105 14.652 24.430 2.620 1.00 0.00 H new ATOM 0 HD3 LYS A 105 13.134 24.092 1.812 1.00 0.00 H new ATOM 0 HE2 LYS A 105 12.383 22.714 3.747 1.00 0.00 H new ATOM 0 HE3 LYS A 105 13.919 22.972 4.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 12.228 24.446 5.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 13.447 25.344 4.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 11.958 25.095 3.856 1.00 0.00 H new ATOM 307 N ASP A 106 13.929 19.222 1.708 1.00 0.00 N ATOM 308 CA ASP A 106 12.745 18.333 1.772 1.00 0.00 C ATOM 309 C ASP A 106 13.216 16.870 1.860 1.00 0.00 C ATOM 310 O ASP A 106 12.603 16.037 2.527 1.00 0.00 O ATOM 311 CB ASP A 106 11.860 18.558 0.507 1.00 0.00 C ATOM 312 CG ASP A 106 10.472 17.890 0.535 1.00 0.00 C ATOM 313 OD1 ASP A 106 9.448 18.604 0.537 1.00 0.00 O ATOM 314 OD2 ASP A 106 10.393 16.648 0.556 1.00 0.00 O ATOM 0 H ASP A 106 14.064 19.659 0.796 1.00 0.00 H new ATOM 0 HA ASP A 106 12.149 18.562 2.655 1.00 0.00 H new ATOM 0 HB2 ASP A 106 11.724 19.630 0.368 1.00 0.00 H new ATOM 0 HB3 ASP A 106 12.403 18.190 -0.364 1.00 0.00 H new ATOM 319 N GLY A 107 14.355 16.603 1.202 1.00 0.00 N ATOM 320 CA GLY A 107 15.008 15.300 1.197 1.00 0.00 C ATOM 321 C GLY A 107 14.194 14.190 0.562 1.00 0.00 C ATOM 322 O GLY A 107 14.304 13.032 0.969 1.00 0.00 O ATOM 0 H GLY A 107 14.851 17.304 0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 107 15.957 15.386 0.668 1.00 0.00 H new ATOM 0 HA3 GLY A 107 15.240 15.020 2.225 1.00 0.00 H new ATOM 326 N LYS A 108 13.366 14.545 -0.426 1.00 0.00 N ATOM 327 CA LYS A 108 12.550 13.581 -1.191 1.00 0.00 C ATOM 328 C LYS A 108 12.733 13.829 -2.687 1.00 0.00 C ATOM 329 O LYS A 108 12.978 14.971 -3.116 1.00 0.00 O ATOM 330 CB LYS A 108 11.042 13.701 -0.833 1.00 0.00 C ATOM 331 CG LYS A 108 10.668 13.343 0.622 1.00 0.00 C ATOM 332 CD LYS A 108 10.994 11.877 0.995 1.00 0.00 C ATOM 333 CE LYS A 108 10.186 10.850 0.175 1.00 0.00 C ATOM 334 NZ LYS A 108 8.718 10.988 0.376 1.00 0.00 N ATOM 0 H LYS A 108 13.238 15.512 -0.723 1.00 0.00 H new ATOM 0 HA LYS A 108 12.885 12.577 -0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 108 10.721 14.724 -1.030 1.00 0.00 H new ATOM 0 HB3 LYS A 108 10.476 13.055 -1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 108 11.199 14.010 1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 108 9.603 13.520 0.770 1.00 0.00 H new ATOM 0 HD2 LYS A 108 12.058 11.698 0.843 1.00 0.00 H new ATOM 0 HD3 LYS A 108 10.793 11.725 2.056 1.00 0.00 H new ATOM 0 HE2 LYS A 108 10.418 10.972 -0.883 1.00 0.00 H new ATOM 0 HE3 LYS A 108 10.495 9.843 0.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 8.226 10.214 -0.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 8.501 10.947 1.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 8.399 11.900 -0.009 1.00 0.00 H new ATOM 348 N ALA A 109 12.615 12.743 -3.468 1.00 0.00 N ATOM 349 CA ALA A 109 12.643 12.794 -4.926 1.00 0.00 C ATOM 350 C ALA A 109 11.248 13.183 -5.430 1.00 0.00 C ATOM 351 O ALA A 109 10.325 12.358 -5.465 1.00 0.00 O ATOM 352 CB ALA A 109 13.107 11.440 -5.495 1.00 0.00 C ATOM 0 H ALA A 109 12.497 11.801 -3.095 1.00 0.00 H new ATOM 0 HA ALA A 109 13.356 13.544 -5.268 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.124 11.490 -6.584 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.108 11.214 -5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.418 10.657 -5.178 1.00 0.00 H new ATOM 358 N LEU A 110 11.098 14.464 -5.776 1.00 0.00 N ATOM 359 CA LEU A 110 9.823 15.037 -6.219 1.00 0.00 C ATOM 360 C LEU A 110 9.667 14.880 -7.746 1.00 0.00 C ATOM 361 O LEU A 110 10.563 14.385 -8.433 1.00 0.00 O ATOM 362 CB LEU A 110 9.743 16.534 -5.796 1.00 0.00 C ATOM 363 CG LEU A 110 9.928 16.840 -4.267 1.00 0.00 C ATOM 364 CD1 LEU A 110 9.855 18.362 -3.986 1.00 0.00 C ATOM 365 CD2 LEU A 110 8.894 16.063 -3.410 1.00 0.00 C ATOM 0 H LEU A 110 11.863 15.138 -5.757 1.00 0.00 H new ATOM 0 HA LEU A 110 9.002 14.501 -5.743 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.503 17.086 -6.349 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.775 16.926 -6.108 1.00 0.00 H new ATOM 0 HG LEU A 110 10.922 16.497 -3.980 1.00 0.00 H new ATOM 0 HD11 LEU A 110 9.987 18.542 -2.919 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.643 18.872 -4.540 1.00 0.00 H new ATOM 0 HD13 LEU A 110 8.884 18.744 -4.301 1.00 0.00 H new ATOM 0 HD21 LEU A 110 9.047 16.295 -2.356 1.00 0.00 H new ATOM 0 HD22 LEU A 110 7.886 16.355 -3.703 1.00 0.00 H new ATOM 0 HD23 LEU A 110 9.022 14.992 -3.568 1.00 0.00 H new ATOM 377 N CYS A 111 8.509 15.291 -8.264 1.00 0.00 N ATOM 378 CA CYS A 111 8.244 15.357 -9.712 1.00 0.00 C ATOM 379 C CYS A 111 8.037 16.820 -10.087 1.00 0.00 C ATOM 380 O CYS A 111 7.960 17.676 -9.193 1.00 0.00 O ATOM 381 CB CYS A 111 6.984 14.543 -10.076 1.00 0.00 C ATOM 382 SG CYS A 111 5.433 15.396 -9.671 1.00 0.00 S ATOM 0 H CYS A 111 7.720 15.591 -7.692 1.00 0.00 H new ATOM 0 HA CYS A 111 9.087 14.934 -10.259 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.000 14.321 -11.143 1.00 0.00 H new ATOM 0 HB3 CYS A 111 7.013 13.588 -9.551 1.00 0.00 H new ATOM 387 N TRP A 112 7.921 17.110 -11.402 1.00 0.00 N ATOM 388 CA TRP A 112 7.640 18.470 -11.887 1.00 0.00 C ATOM 389 C TRP A 112 6.301 19.006 -11.320 1.00 0.00 C ATOM 390 O TRP A 112 6.223 20.169 -10.936 1.00 0.00 O ATOM 391 CB TRP A 112 7.634 18.521 -13.440 1.00 0.00 C ATOM 392 CG TRP A 112 7.362 19.911 -13.985 1.00 0.00 C ATOM 393 CD1 TRP A 112 8.258 20.936 -14.109 1.00 0.00 C ATOM 394 CD2 TRP A 112 6.097 20.441 -14.423 1.00 0.00 C ATOM 395 NE1 TRP A 112 7.637 22.052 -14.609 1.00 0.00 N ATOM 396 CE2 TRP A 112 6.311 21.775 -14.805 1.00 0.00 C ATOM 397 CE3 TRP A 112 4.808 19.907 -14.533 1.00 0.00 C ATOM 398 CZ2 TRP A 112 5.286 22.590 -15.281 1.00 0.00 C ATOM 399 CZ3 TRP A 112 3.792 20.714 -15.002 1.00 0.00 C ATOM 400 CH2 TRP A 112 4.035 22.043 -15.376 1.00 0.00 C ATOM 0 H TRP A 112 8.019 16.416 -12.143 1.00 0.00 H new ATOM 0 HA TRP A 112 8.441 19.116 -11.527 1.00 0.00 H new ATOM 0 HB2 TRP A 112 8.597 18.172 -13.814 1.00 0.00 H new ATOM 0 HB3 TRP A 112 6.877 17.834 -13.818 1.00 0.00 H new ATOM 0 HD1 TRP A 112 9.305 20.876 -13.850 1.00 0.00 H new ATOM 0 HE1 TRP A 112 8.090 22.945 -14.803 1.00 0.00 H new ATOM 0 HE3 TRP A 112 4.612 18.882 -14.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 5.472 23.615 -15.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 2.792 20.315 -15.082 1.00 0.00 H new ATOM 0 HH2 TRP A 112 3.220 22.647 -15.746 1.00 0.00 H new ATOM 411 N VAL A 113 5.275 18.130 -11.256 1.00 0.00 N ATOM 412 CA VAL A 113 3.923 18.488 -10.764 1.00 0.00 C ATOM 413 C VAL A 113 3.961 18.950 -9.282 1.00 0.00 C ATOM 414 O VAL A 113 3.341 19.952 -8.916 1.00 0.00 O ATOM 415 CB VAL A 113 2.914 17.286 -10.937 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.491 17.655 -10.447 1.00 0.00 C ATOM 417 CG2 VAL A 113 2.888 16.802 -12.409 1.00 0.00 C ATOM 0 H VAL A 113 5.359 17.155 -11.543 1.00 0.00 H new ATOM 0 HA VAL A 113 3.571 19.322 -11.371 1.00 0.00 H new ATOM 0 HB VAL A 113 3.267 16.466 -10.312 1.00 0.00 H new ATOM 0 HG11 VAL A 113 0.827 16.802 -10.583 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.528 17.922 -9.391 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.116 18.502 -11.022 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.187 15.973 -12.507 1.00 0.00 H new ATOM 0 HG22 VAL A 113 2.574 17.621 -13.056 1.00 0.00 H new ATOM 0 HG23 VAL A 113 3.885 16.470 -12.701 1.00 0.00 H new ATOM 427 N CYS A 114 4.720 18.226 -8.444 1.00 0.00 N ATOM 428 CA CYS A 114 4.866 18.566 -7.008 1.00 0.00 C ATOM 429 C CYS A 114 5.866 19.732 -6.805 1.00 0.00 C ATOM 430 O CYS A 114 5.844 20.389 -5.764 1.00 0.00 O ATOM 431 CB CYS A 114 5.260 17.321 -6.178 1.00 0.00 C ATOM 432 SG CYS A 114 3.985 16.006 -6.186 1.00 0.00 S ATOM 0 H CYS A 114 5.245 17.400 -8.731 1.00 0.00 H new ATOM 0 HA CYS A 114 3.897 18.906 -6.644 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.193 16.914 -6.568 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.451 17.625 -5.149 1.00 0.00 H new ATOM 437 N ALA A 115 6.712 19.999 -7.829 1.00 0.00 N ATOM 438 CA ALA A 115 7.675 21.124 -7.819 1.00 0.00 C ATOM 439 C ALA A 115 6.958 22.455 -8.100 1.00 0.00 C ATOM 440 O ALA A 115 7.200 23.458 -7.419 1.00 0.00 O ATOM 441 CB ALA A 115 8.791 20.877 -8.848 1.00 0.00 C ATOM 0 H ALA A 115 6.745 19.441 -8.682 1.00 0.00 H new ATOM 0 HA ALA A 115 8.126 21.187 -6.829 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.493 21.711 -8.831 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.317 19.955 -8.600 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.355 20.790 -9.843 1.00 0.00 H new ATOM 447 N GLN A 116 6.053 22.439 -9.098 1.00 0.00 N ATOM 448 CA GLN A 116 5.258 23.624 -9.495 1.00 0.00 C ATOM 449 C GLN A 116 4.104 23.859 -8.503 1.00 0.00 C ATOM 450 O GLN A 116 3.495 24.937 -8.496 1.00 0.00 O ATOM 451 CB GLN A 116 4.746 23.482 -10.968 1.00 0.00 C ATOM 452 CG GLN A 116 3.748 22.322 -11.252 1.00 0.00 C ATOM 453 CD GLN A 116 2.281 22.608 -10.878 1.00 0.00 C ATOM 454 OE1 GLN A 116 1.801 23.733 -10.969 1.00 0.00 O ATOM 455 NE2 GLN A 116 1.558 21.594 -10.430 1.00 0.00 N ATOM 0 H GLN A 116 5.851 21.607 -9.652 1.00 0.00 H new ATOM 0 HA GLN A 116 5.901 24.503 -9.461 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.269 24.419 -11.254 1.00 0.00 H new ATOM 0 HB3 GLN A 116 5.611 23.353 -11.618 1.00 0.00 H new ATOM 0 HG2 GLN A 116 3.794 22.077 -12.313 1.00 0.00 H new ATOM 0 HG3 GLN A 116 4.079 21.438 -10.706 1.00 0.00 H new ATOM 0 HE21 GLN A 116 1.972 20.664 -10.360 1.00 0.00 H new ATOM 0 HE22 GLN A 116 0.587 21.742 -10.155 1.00 0.00 H new ATOM 464 N SER A 117 3.786 22.821 -7.702 1.00 0.00 N ATOM 465 CA SER A 117 2.824 22.925 -6.601 1.00 0.00 C ATOM 466 C SER A 117 3.434 23.830 -5.506 1.00 0.00 C ATOM 467 O SER A 117 4.252 23.380 -4.693 1.00 0.00 O ATOM 468 CB SER A 117 2.472 21.509 -6.069 1.00 0.00 C ATOM 469 OG SER A 117 1.401 21.534 -5.142 1.00 0.00 O ATOM 0 H SER A 117 4.192 21.891 -7.805 1.00 0.00 H new ATOM 0 HA SER A 117 1.891 23.375 -6.940 1.00 0.00 H new ATOM 0 HB2 SER A 117 2.209 20.863 -6.907 1.00 0.00 H new ATOM 0 HB3 SER A 117 3.351 21.073 -5.594 1.00 0.00 H new ATOM 0 HG SER A 117 1.213 20.623 -4.835 1.00 0.00 H new ATOM 475 N ARG A 118 3.063 25.122 -5.558 1.00 0.00 N ATOM 476 CA ARG A 118 3.591 26.173 -4.668 1.00 0.00 C ATOM 477 C ARG A 118 3.024 26.001 -3.246 1.00 0.00 C ATOM 478 O ARG A 118 1.952 26.532 -2.922 1.00 0.00 O ATOM 479 CB ARG A 118 3.220 27.573 -5.251 1.00 0.00 C ATOM 480 CG ARG A 118 3.703 27.813 -6.703 1.00 0.00 C ATOM 481 CD ARG A 118 3.349 29.218 -7.220 1.00 0.00 C ATOM 482 NE ARG A 118 3.974 30.276 -6.397 1.00 0.00 N ATOM 483 CZ ARG A 118 3.382 31.411 -5.979 1.00 0.00 C ATOM 484 NH1 ARG A 118 2.108 31.664 -6.265 1.00 0.00 N ATOM 485 NH2 ARG A 118 4.079 32.287 -5.263 1.00 0.00 N ATOM 0 H ARG A 118 2.378 25.471 -6.229 1.00 0.00 H new ATOM 0 HA ARG A 118 4.676 26.091 -4.607 1.00 0.00 H new ATOM 0 HB2 ARG A 118 2.137 27.691 -5.218 1.00 0.00 H new ATOM 0 HB3 ARG A 118 3.644 28.344 -4.608 1.00 0.00 H new ATOM 0 HG2 ARG A 118 4.783 27.674 -6.750 1.00 0.00 H new ATOM 0 HG3 ARG A 118 3.256 27.065 -7.359 1.00 0.00 H new ATOM 0 HD2 ARG A 118 3.678 29.319 -8.254 1.00 0.00 H new ATOM 0 HD3 ARG A 118 2.266 29.345 -7.216 1.00 0.00 H new ATOM 0 HE ARG A 118 4.945 30.132 -6.120 1.00 0.00 H new ATOM 0 HH11 ARG A 118 1.564 30.993 -6.808 1.00 0.00 H new ATOM 0 HH12 ARG A 118 1.674 32.529 -5.941 1.00 0.00 H new ATOM 0 HH21 ARG A 118 5.055 32.097 -5.034 1.00 0.00 H new ATOM 0 HH22 ARG A 118 3.638 33.149 -4.942 1.00 0.00 H new ATOM 499 N LYS A 119 3.723 25.202 -2.412 1.00 0.00 N ATOM 500 CA LYS A 119 3.231 24.795 -1.084 1.00 0.00 C ATOM 501 C LYS A 119 4.208 25.220 0.025 1.00 0.00 C ATOM 502 O LYS A 119 4.048 26.283 0.648 1.00 0.00 O ATOM 503 CB LYS A 119 2.996 23.245 -1.042 1.00 0.00 C ATOM 504 CG LYS A 119 1.925 22.702 -2.010 1.00 0.00 C ATOM 505 CD LYS A 119 0.557 23.392 -1.820 1.00 0.00 C ATOM 506 CE LYS A 119 -0.540 22.787 -2.701 1.00 0.00 C ATOM 507 NZ LYS A 119 -1.823 23.517 -2.571 1.00 0.00 N ATOM 0 H LYS A 119 4.642 24.823 -2.642 1.00 0.00 H new ATOM 0 HA LYS A 119 2.282 25.300 -0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 119 3.941 22.747 -1.259 1.00 0.00 H new ATOM 0 HB3 LYS A 119 2.715 22.966 -0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 119 2.261 22.845 -3.037 1.00 0.00 H new ATOM 0 HG3 LYS A 119 1.812 21.629 -1.858 1.00 0.00 H new ATOM 0 HD2 LYS A 119 0.259 23.317 -0.774 1.00 0.00 H new ATOM 0 HD3 LYS A 119 0.656 24.453 -2.048 1.00 0.00 H new ATOM 0 HE2 LYS A 119 -0.218 22.802 -3.742 1.00 0.00 H new ATOM 0 HE3 LYS A 119 -0.688 21.742 -2.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 -2.538 23.075 -3.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 -2.144 23.481 -1.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 -1.689 24.508 -2.855 1.00 0.00 H new ATOM 521 N HIS A 120 5.246 24.400 0.221 1.00 0.00 N ATOM 522 CA HIS A 120 6.151 24.454 1.385 1.00 0.00 C ATOM 523 C HIS A 120 7.395 23.602 1.115 1.00 0.00 C ATOM 524 O HIS A 120 7.377 22.750 0.215 1.00 0.00 O ATOM 525 CB HIS A 120 5.420 23.980 2.680 1.00 0.00 C ATOM 526 CG HIS A 120 4.638 22.691 2.529 1.00 0.00 C ATOM 527 ND1 HIS A 120 3.262 22.640 2.412 1.00 0.00 N ATOM 528 CD2 HIS A 120 5.055 21.397 2.446 1.00 0.00 C ATOM 529 CE1 HIS A 120 2.902 21.361 2.265 1.00 0.00 C ATOM 530 NE2 HIS A 120 3.954 20.565 2.280 1.00 0.00 N ATOM 0 H HIS A 120 5.490 23.661 -0.438 1.00 0.00 H new ATOM 0 HA HIS A 120 6.462 25.487 1.541 1.00 0.00 H new ATOM 0 HB2 HIS A 120 6.158 23.851 3.471 1.00 0.00 H new ATOM 0 HB3 HIS A 120 4.739 24.766 3.005 1.00 0.00 H new ATOM 0 HD2 HIS A 120 6.082 21.068 2.501 1.00 0.00 H new ATOM 0 HE1 HIS A 120 1.883 21.023 2.149 1.00 0.00 H new ATOM 0 HE2 HIS A 120 3.958 19.549 2.189 1.00 0.00 H new ATOM 538 N ARG A 121 8.466 23.860 1.901 1.00 0.00 N ATOM 539 CA ARG A 121 9.752 23.119 1.832 1.00 0.00 C ATOM 540 C ARG A 121 10.466 23.358 0.472 1.00 0.00 C ATOM 541 O ARG A 121 11.326 22.569 0.056 1.00 0.00 O ATOM 542 CB ARG A 121 9.508 21.598 2.150 1.00 0.00 C ATOM 543 CG ARG A 121 8.939 21.335 3.572 1.00 0.00 C ATOM 544 CD ARG A 121 8.282 19.951 3.761 1.00 0.00 C ATOM 545 NE ARG A 121 9.174 18.820 3.450 1.00 0.00 N ATOM 546 CZ ARG A 121 9.170 17.628 4.078 1.00 0.00 C ATOM 547 NH1 ARG A 121 8.467 17.436 5.179 1.00 0.00 N ATOM 548 NH2 ARG A 121 9.903 16.635 3.606 1.00 0.00 N ATOM 0 H ARG A 121 8.464 24.595 2.608 1.00 0.00 H new ATOM 0 HA ARG A 121 10.433 23.501 2.592 1.00 0.00 H new ATOM 0 HB2 ARG A 121 8.818 21.189 1.412 1.00 0.00 H new ATOM 0 HB3 ARG A 121 10.449 21.059 2.040 1.00 0.00 H new ATOM 0 HG2 ARG A 121 9.747 21.440 4.296 1.00 0.00 H new ATOM 0 HG3 ARG A 121 8.203 22.105 3.802 1.00 0.00 H new ATOM 0 HD2 ARG A 121 7.941 19.859 4.792 1.00 0.00 H new ATOM 0 HD3 ARG A 121 7.398 19.889 3.126 1.00 0.00 H new ATOM 0 HE ARG A 121 9.850 18.950 2.697 1.00 0.00 H new ATOM 0 HH11 ARG A 121 7.913 18.198 5.570 1.00 0.00 H new ATOM 0 HH12 ARG A 121 8.478 16.526 5.639 1.00 0.00 H new ATOM 0 HH21 ARG A 121 10.469 16.772 2.769 1.00 0.00 H new ATOM 0 HH22 ARG A 121 9.902 15.731 4.079 1.00 0.00 H new ATOM 562 N ASP A 122 10.159 24.518 -0.161 1.00 0.00 N ATOM 563 CA ASP A 122 10.650 24.878 -1.509 1.00 0.00 C ATOM 564 C ASP A 122 11.999 25.628 -1.404 1.00 0.00 C ATOM 565 O ASP A 122 12.011 26.863 -1.304 1.00 0.00 O ATOM 566 CB ASP A 122 9.620 25.790 -2.261 1.00 0.00 C ATOM 567 CG ASP A 122 8.149 25.339 -2.149 1.00 0.00 C ATOM 568 OD1 ASP A 122 7.384 25.953 -1.364 1.00 0.00 O ATOM 569 OD2 ASP A 122 7.748 24.390 -2.852 1.00 0.00 O ATOM 0 H ASP A 122 9.560 25.232 0.254 1.00 0.00 H new ATOM 0 HA ASP A 122 10.781 23.953 -2.070 1.00 0.00 H new ATOM 0 HB2 ASP A 122 9.704 26.805 -1.872 1.00 0.00 H new ATOM 0 HB3 ASP A 122 9.893 25.829 -3.315 1.00 0.00 H new ATOM 574 N HIS A 123 13.119 24.880 -1.375 1.00 0.00 N ATOM 575 CA HIS A 123 14.487 25.461 -1.425 1.00 0.00 C ATOM 576 C HIS A 123 15.522 24.384 -1.787 1.00 0.00 C ATOM 577 O HIS A 123 15.425 23.241 -1.318 1.00 0.00 O ATOM 578 CB HIS A 123 14.882 26.150 -0.083 1.00 0.00 C ATOM 579 CG HIS A 123 16.278 26.753 -0.082 1.00 0.00 C ATOM 580 ND1 HIS A 123 17.404 26.059 0.297 1.00 0.00 N ATOM 581 CD2 HIS A 123 16.725 27.981 -0.473 1.00 0.00 C ATOM 582 CE1 HIS A 123 18.465 26.855 0.135 1.00 0.00 C ATOM 583 NE2 HIS A 123 18.110 28.035 -0.330 1.00 0.00 N ATOM 0 H HIS A 123 13.108 23.862 -1.317 1.00 0.00 H new ATOM 0 HA HIS A 123 14.479 26.226 -2.201 1.00 0.00 H new ATOM 0 HB2 HIS A 123 14.159 26.935 0.137 1.00 0.00 H new ATOM 0 HB3 HIS A 123 14.813 25.419 0.722 1.00 0.00 H new ATOM 0 HD2 HIS A 123 16.103 28.785 -0.837 1.00 0.00 H new ATOM 0 HE1 HIS A 123 19.482 26.568 0.357 1.00 0.00 H new ATOM 0 HE2 HIS A 123 18.721 28.824 -0.541 1.00 0.00 H new ATOM 591 N ALA A 124 16.529 24.795 -2.591 1.00 0.00 N ATOM 592 CA ALA A 124 17.600 23.928 -3.100 1.00 0.00 C ATOM 593 C ALA A 124 17.005 22.697 -3.828 1.00 0.00 C ATOM 594 O ALA A 124 17.257 21.546 -3.472 1.00 0.00 O ATOM 595 CB ALA A 124 18.582 23.537 -1.973 1.00 0.00 C ATOM 0 H ALA A 124 16.616 25.761 -2.907 1.00 0.00 H new ATOM 0 HA ALA A 124 18.180 24.484 -3.836 1.00 0.00 H new ATOM 0 HB1 ALA A 124 19.364 22.895 -2.378 1.00 0.00 H new ATOM 0 HB2 ALA A 124 19.032 24.437 -1.554 1.00 0.00 H new ATOM 0 HB3 ALA A 124 18.044 23.003 -1.190 1.00 0.00 H new ATOM 601 N MET A 125 16.197 22.977 -4.857 1.00 0.00 N ATOM 602 CA MET A 125 15.478 21.948 -5.631 1.00 0.00 C ATOM 603 C MET A 125 16.225 21.718 -6.953 1.00 0.00 C ATOM 604 O MET A 125 16.207 22.566 -7.845 1.00 0.00 O ATOM 605 CB MET A 125 14.013 22.424 -5.850 1.00 0.00 C ATOM 606 CG MET A 125 13.233 22.660 -4.541 1.00 0.00 C ATOM 607 SD MET A 125 11.584 23.359 -4.791 1.00 0.00 S ATOM 608 CE MET A 125 10.752 22.040 -5.665 1.00 0.00 C ATOM 0 H MET A 125 16.020 23.928 -5.181 1.00 0.00 H new ATOM 0 HA MET A 125 15.442 20.997 -5.100 1.00 0.00 H new ATOM 0 HB2 MET A 125 14.024 23.349 -6.427 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.485 21.681 -6.448 1.00 0.00 H new ATOM 0 HG2 MET A 125 13.139 21.713 -4.009 1.00 0.00 H new ATOM 0 HG3 MET A 125 13.808 23.330 -3.902 1.00 0.00 H new ATOM 0 HE1 MET A 125 9.677 22.115 -5.500 1.00 0.00 H new ATOM 0 HE2 MET A 125 10.962 22.121 -6.732 1.00 0.00 H new ATOM 0 HE3 MET A 125 11.109 21.078 -5.297 1.00 0.00 H new ATOM 618 N VAL A 126 16.914 20.572 -7.041 1.00 0.00 N ATOM 619 CA VAL A 126 17.749 20.190 -8.198 1.00 0.00 C ATOM 620 C VAL A 126 17.021 19.109 -9.042 1.00 0.00 C ATOM 621 O VAL A 126 16.242 18.337 -8.488 1.00 0.00 O ATOM 622 CB VAL A 126 19.164 19.660 -7.707 1.00 0.00 C ATOM 623 CG1 VAL A 126 19.890 20.719 -6.833 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.064 18.298 -6.953 1.00 0.00 C ATOM 0 H VAL A 126 16.910 19.870 -6.301 1.00 0.00 H new ATOM 0 HA VAL A 126 17.912 21.068 -8.823 1.00 0.00 H new ATOM 0 HB VAL A 126 19.758 19.487 -8.605 1.00 0.00 H new ATOM 0 HG11 VAL A 126 20.855 20.327 -6.513 1.00 0.00 H new ATOM 0 HG12 VAL A 126 20.043 21.628 -7.415 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.282 20.947 -5.957 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.059 17.982 -6.640 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.427 18.413 -6.076 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.636 17.546 -7.616 1.00 0.00 H new ATOM 634 N PRO A 127 17.235 19.052 -10.396 1.00 0.00 N ATOM 635 CA PRO A 127 16.704 17.946 -11.233 1.00 0.00 C ATOM 636 C PRO A 127 17.492 16.637 -10.991 1.00 0.00 C ATOM 637 O PRO A 127 18.682 16.676 -10.627 1.00 0.00 O ATOM 638 CB PRO A 127 16.894 18.475 -12.679 1.00 0.00 C ATOM 639 CG PRO A 127 18.082 19.382 -12.587 1.00 0.00 C ATOM 640 CD PRO A 127 17.991 20.041 -11.221 1.00 0.00 C ATOM 0 HA PRO A 127 15.667 17.695 -11.011 1.00 0.00 H new ATOM 0 HB2 PRO A 127 17.069 17.660 -13.381 1.00 0.00 H new ATOM 0 HB3 PRO A 127 16.010 19.011 -13.026 1.00 0.00 H new ATOM 0 HG2 PRO A 127 19.011 18.822 -12.690 1.00 0.00 H new ATOM 0 HG3 PRO A 127 18.069 20.127 -13.383 1.00 0.00 H new ATOM 0 HD2 PRO A 127 18.979 20.236 -10.805 1.00 0.00 H new ATOM 0 HD3 PRO A 127 17.472 20.998 -11.273 1.00 0.00 H new ATOM 648 N LEU A 128 16.819 15.484 -11.178 1.00 0.00 N ATOM 649 CA LEU A 128 17.449 14.155 -11.028 1.00 0.00 C ATOM 650 C LEU A 128 18.281 13.813 -12.267 1.00 0.00 C ATOM 651 O LEU A 128 17.797 13.178 -13.218 1.00 0.00 O ATOM 652 CB LEU A 128 16.393 13.054 -10.726 1.00 0.00 C ATOM 653 CG LEU A 128 15.842 13.039 -9.266 1.00 0.00 C ATOM 654 CD1 LEU A 128 14.746 11.975 -9.092 1.00 0.00 C ATOM 655 CD2 LEU A 128 16.983 12.827 -8.235 1.00 0.00 C ATOM 0 H LEU A 128 15.833 15.446 -11.435 1.00 0.00 H new ATOM 0 HA LEU A 128 18.121 14.194 -10.171 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.555 13.180 -11.411 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.836 12.081 -10.939 1.00 0.00 H new ATOM 0 HG LEU A 128 15.395 14.015 -9.077 1.00 0.00 H new ATOM 0 HD11 LEU A 128 14.384 11.991 -8.064 1.00 0.00 H new ATOM 0 HD12 LEU A 128 13.921 12.188 -9.771 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.156 10.990 -9.317 1.00 0.00 H new ATOM 0 HD21 LEU A 128 16.567 12.821 -7.228 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.476 11.875 -8.429 1.00 0.00 H new ATOM 0 HD23 LEU A 128 17.708 13.636 -8.323 1.00 0.00 H new ATOM 667 N GLU A 129 19.524 14.307 -12.246 1.00 0.00 N ATOM 668 CA GLU A 129 20.564 14.007 -13.231 1.00 0.00 C ATOM 669 C GLU A 129 21.882 13.786 -12.467 1.00 0.00 C ATOM 670 O GLU A 129 22.593 14.746 -12.149 1.00 0.00 O ATOM 671 CB GLU A 129 20.698 15.150 -14.292 1.00 0.00 C ATOM 672 CG GLU A 129 19.418 15.394 -15.135 1.00 0.00 C ATOM 673 CD GLU A 129 19.565 16.492 -16.194 1.00 0.00 C ATOM 674 OE1 GLU A 129 20.062 16.195 -17.303 1.00 0.00 O ATOM 675 OE2 GLU A 129 19.180 17.655 -15.925 1.00 0.00 O ATOM 0 H GLU A 129 19.842 14.947 -11.518 1.00 0.00 H new ATOM 0 HA GLU A 129 20.302 13.108 -13.789 1.00 0.00 H new ATOM 0 HB2 GLU A 129 20.963 16.075 -13.780 1.00 0.00 H new ATOM 0 HB3 GLU A 129 21.521 14.910 -14.965 1.00 0.00 H new ATOM 0 HG2 GLU A 129 19.138 14.463 -15.629 1.00 0.00 H new ATOM 0 HG3 GLU A 129 18.600 15.658 -14.465 1.00 0.00 H new ATOM 682 N GLU A 130 22.159 12.505 -12.139 1.00 0.00 N ATOM 683 CA GLU A 130 23.298 12.100 -11.288 1.00 0.00 C ATOM 684 C GLU A 130 24.575 11.963 -12.143 1.00 0.00 C ATOM 685 CB GLU A 130 22.968 10.756 -10.565 1.00 0.00 C ATOM 686 CG GLU A 130 21.714 10.822 -9.665 1.00 0.00 C ATOM 687 CD GLU A 130 21.353 9.476 -9.027 1.00 0.00 C ATOM 688 OE1 GLU A 130 20.701 8.654 -9.696 1.00 0.00 O ATOM 689 OE2 GLU A 130 21.731 9.218 -7.867 1.00 0.00 O ATOM 0 H GLU A 130 21.594 11.718 -12.460 1.00 0.00 H new ATOM 0 HA GLU A 130 23.473 12.866 -10.532 1.00 0.00 H new ATOM 0 HB2 GLU A 130 22.825 9.977 -11.314 1.00 0.00 H new ATOM 0 HB3 GLU A 130 23.824 10.461 -9.958 1.00 0.00 H new ATOM 0 HG2 GLU A 130 21.879 11.557 -8.877 1.00 0.00 H new ATOM 0 HG3 GLU A 130 20.869 11.174 -10.257 1.00 0.00 H new TER 696 GLU A 130 HETATM 697 ZN ZN A 201 4.066 14.524 -7.987 1.00 0.00 ZN