USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 424 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 Set 1.1: A 2 SER OG : rot 128:sc= 0.582 USER MOD Set 1.2: A 33 HIS : no HD1:sc= -0.162 K(o=0.42,f=-2.6!) USER MOD Single : A 1 GLY N :NH3+ -155:sc= 1.32 (180deg=1.15) USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= -0.034 (180deg=-0.292) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.957 K(o=-0.96,f=-8.3!) USER MOD Single : A 16 LYS NZ :NH3+ 164:sc= 0.599 (180deg=-0.056) USER MOD Single : A 17 ASN : amide:sc= 0.74 K(o=0.74,f=-8.6!) USER MOD Single : A 20 HIS : no HD1:sc= -1.97! C(o=-2!,f=-5.6!) USER MOD Single : A 29 LYS NZ :NH3+ -177:sc= 1.25 (180deg=1.23) USER MOD Single : A 30 SER OG : rot -68:sc= 0.385 USER MOD Single : A 35 HIS : no HD1:sc= -0.456 K(o=-0.46,f=-1.3) USER MOD Single : A 37 LYS NZ :NH3+ 160:sc= 1.25 (180deg=1.17) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 162:sc= -0.264 (180deg=-1.04) USER MOD Single : A 48 LYS NZ :NH3+ -168:sc= -0.0434 (180deg=-0.225) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.342 -5.720 -4.521 1.00 0.00 N ATOM 2 CA GLY A 1 8.115 -4.277 -4.740 1.00 0.00 C ATOM 3 C GLY A 1 6.678 -3.885 -4.518 1.00 0.00 C ATOM 4 O GLY A 1 5.848 -4.733 -4.209 1.00 0.00 O ATOM 0 H1 GLY A 1 9.337 -5.880 -4.265 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.729 -6.055 -3.751 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.120 -6.243 -5.392 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.754 -3.705 -4.067 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.408 -4.015 -5.757 1.00 0.00 H new ATOM 10 N SER A 2 6.393 -2.584 -4.658 1.00 0.00 N ATOM 11 CA SER A 2 5.041 -2.027 -4.483 1.00 0.00 C ATOM 12 C SER A 2 4.530 -2.175 -3.038 1.00 0.00 C ATOM 13 O SER A 2 3.376 -1.876 -2.748 1.00 0.00 O ATOM 14 CB SER A 2 4.053 -2.657 -5.476 1.00 0.00 C ATOM 15 OG SER A 2 4.428 -2.370 -6.816 1.00 0.00 O ATOM 0 H SER A 2 7.095 -1.884 -4.897 1.00 0.00 H new ATOM 0 HA SER A 2 5.110 -0.959 -4.692 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.020 -3.736 -5.327 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.049 -2.278 -5.286 1.00 0.00 H new ATOM 0 HG SER A 2 4.467 -3.203 -7.330 1.00 0.00 H new ATOM 21 N VAL A 3 5.421 -2.578 -2.127 1.00 0.00 N ATOM 22 CA VAL A 3 5.054 -2.792 -0.724 1.00 0.00 C ATOM 23 C VAL A 3 4.629 -1.484 -0.061 1.00 0.00 C ATOM 24 O VAL A 3 3.917 -1.485 0.942 1.00 0.00 O ATOM 25 CB VAL A 3 6.216 -3.431 0.085 1.00 0.00 C ATOM 26 CG1 VAL A 3 6.610 -4.774 -0.506 1.00 0.00 C ATOM 27 CG2 VAL A 3 7.419 -2.504 0.140 1.00 0.00 C ATOM 0 H VAL A 3 6.402 -2.763 -2.336 1.00 0.00 H new ATOM 0 HA VAL A 3 4.212 -3.484 -0.722 1.00 0.00 H new ATOM 0 HB VAL A 3 5.863 -3.591 1.104 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.425 -5.203 0.077 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.753 -5.448 -0.482 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.934 -4.637 -1.537 1.00 0.00 H new ATOM 0 HG21 VAL A 3 8.217 -2.977 0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 3 7.769 -2.302 -0.872 1.00 0.00 H new ATOM 0 HG23 VAL A 3 7.135 -1.567 0.619 1.00 0.00 H new ATOM 37 N GLU A 4 5.058 -0.377 -0.649 1.00 0.00 N ATOM 38 CA GLU A 4 4.739 0.954 -0.142 1.00 0.00 C ATOM 39 C GLU A 4 3.254 1.286 -0.352 1.00 0.00 C ATOM 40 O GLU A 4 2.719 2.197 0.276 1.00 0.00 O ATOM 41 CB GLU A 4 5.637 2.009 -0.813 1.00 0.00 C ATOM 42 CG GLU A 4 5.497 3.407 -0.245 1.00 0.00 C ATOM 43 CD GLU A 4 6.495 4.363 -0.843 1.00 0.00 C ATOM 44 OE1 GLU A 4 7.609 4.482 -0.292 1.00 0.00 O ATOM 45 OE2 GLU A 4 6.181 4.994 -1.873 1.00 0.00 O ATOM 0 H GLU A 4 5.636 -0.373 -1.489 1.00 0.00 H new ATOM 0 HA GLU A 4 4.931 0.966 0.931 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.677 1.695 -0.720 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.407 2.039 -1.878 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.488 3.774 -0.431 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.630 3.374 0.836 1.00 0.00 H new ATOM 52 N LYS A 5 2.584 0.528 -1.213 1.00 0.00 N ATOM 53 CA LYS A 5 1.165 0.754 -1.468 1.00 0.00 C ATOM 54 C LYS A 5 0.322 0.099 -0.388 1.00 0.00 C ATOM 55 O LYS A 5 -0.840 0.450 -0.190 1.00 0.00 O ATOM 56 CB LYS A 5 0.755 0.237 -2.849 1.00 0.00 C ATOM 57 CG LYS A 5 1.272 1.078 -4.008 1.00 0.00 C ATOM 58 CD LYS A 5 0.866 2.538 -3.850 1.00 0.00 C ATOM 59 CE LYS A 5 1.102 3.329 -5.126 1.00 0.00 C ATOM 60 NZ LYS A 5 0.191 2.900 -6.215 1.00 0.00 N ATOM 0 H LYS A 5 2.995 -0.241 -1.742 1.00 0.00 H new ATOM 0 HA LYS A 5 0.991 1.830 -1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.118 -0.784 -2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.333 0.196 -2.901 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.358 1.003 -4.060 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.880 0.688 -4.947 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.188 2.595 -3.576 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.432 2.987 -3.034 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.957 4.391 -4.928 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.136 3.203 -5.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.184 3.620 -6.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.520 1.994 -6.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.771 2.785 -5.838 1.00 0.00 H new ATOM 74 N LEU A 6 0.919 -0.847 0.309 1.00 0.00 N ATOM 75 CA LEU A 6 0.256 -1.547 1.384 1.00 0.00 C ATOM 76 C LEU A 6 1.099 -1.475 2.659 1.00 0.00 C ATOM 77 O LEU A 6 1.177 -2.433 3.413 1.00 0.00 O ATOM 78 CB LEU A 6 -0.028 -3.021 1.008 1.00 0.00 C ATOM 79 CG LEU A 6 1.174 -3.876 0.577 1.00 0.00 C ATOM 80 CD1 LEU A 6 0.886 -5.348 0.820 1.00 0.00 C ATOM 81 CD2 LEU A 6 1.485 -3.651 -0.891 1.00 0.00 C ATOM 0 H LEU A 6 1.879 -1.150 0.144 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.702 -1.059 1.563 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.498 -3.504 1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.757 -3.029 0.198 1.00 0.00 H new ATOM 0 HG LEU A 6 2.038 -3.578 1.171 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.745 -5.943 0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.695 -5.511 1.881 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.011 -5.648 0.243 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.339 -4.264 -1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.619 -3.928 -1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.721 -2.600 -1.056 1.00 0.00 H new ATOM 93 N THR A 7 1.723 -0.323 2.894 1.00 0.00 N ATOM 94 CA THR A 7 2.547 -0.149 4.073 1.00 0.00 C ATOM 95 C THR A 7 1.676 -0.072 5.353 1.00 0.00 C ATOM 96 O THR A 7 1.726 -0.974 6.193 1.00 0.00 O ATOM 97 CB THR A 7 3.533 1.064 3.942 1.00 0.00 C ATOM 98 OG1 THR A 7 4.251 1.264 5.160 1.00 0.00 O ATOM 99 CG2 THR A 7 2.821 2.351 3.543 1.00 0.00 C ATOM 0 H THR A 7 1.671 0.494 2.285 1.00 0.00 H new ATOM 0 HA THR A 7 3.178 -1.033 4.163 1.00 0.00 H new ATOM 0 HB THR A 7 4.233 0.814 3.145 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.862 2.023 5.059 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.548 3.160 3.466 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.330 2.212 2.580 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.076 2.603 4.297 1.00 0.00 H new ATOM 107 N ALA A 8 0.876 0.983 5.495 1.00 0.00 N ATOM 108 CA ALA A 8 -0.053 1.090 6.631 1.00 0.00 C ATOM 109 C ALA A 8 -1.277 0.227 6.374 1.00 0.00 C ATOM 110 O ALA A 8 -1.867 -0.363 7.298 1.00 0.00 O ATOM 111 CB ALA A 8 -0.470 2.541 6.868 1.00 0.00 C ATOM 0 H ALA A 8 0.848 1.771 4.848 1.00 0.00 H new ATOM 0 HA ALA A 8 0.457 0.738 7.528 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.156 2.589 7.713 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.413 3.143 7.083 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.964 2.928 5.977 1.00 0.00 H new ATOM 117 N ASP A 9 -1.629 0.122 5.103 1.00 0.00 N ATOM 118 CA ASP A 9 -2.765 -0.685 4.668 1.00 0.00 C ATOM 119 C ASP A 9 -2.569 -2.136 5.022 1.00 0.00 C ATOM 120 O ASP A 9 -3.525 -2.899 5.070 1.00 0.00 O ATOM 121 CB ASP A 9 -3.019 -0.543 3.163 1.00 0.00 C ATOM 122 CG ASP A 9 -3.756 0.723 2.815 1.00 0.00 C ATOM 123 OD1 ASP A 9 -4.996 0.669 2.723 1.00 0.00 O ATOM 124 OD2 ASP A 9 -3.102 1.775 2.632 1.00 0.00 O ATOM 0 H ASP A 9 -1.138 0.592 4.342 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.641 -0.310 5.197 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.066 -0.561 2.635 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.593 -1.401 2.813 1.00 0.00 H new ATOM 129 N ALA A 10 -1.319 -2.511 5.257 1.00 0.00 N ATOM 130 CA ALA A 10 -0.968 -3.882 5.641 1.00 0.00 C ATOM 131 C ALA A 10 -1.749 -4.302 6.873 1.00 0.00 C ATOM 132 O ALA A 10 -2.311 -5.398 6.924 1.00 0.00 O ATOM 133 CB ALA A 10 0.529 -4.007 5.911 1.00 0.00 C ATOM 0 H ALA A 10 -0.520 -1.881 5.189 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.227 -4.540 4.811 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.763 -5.033 6.194 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.084 -3.743 5.011 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.810 -3.334 6.721 1.00 0.00 H new ATOM 139 N GLU A 11 -1.792 -3.414 7.861 1.00 0.00 N ATOM 140 CA GLU A 11 -2.533 -3.679 9.091 1.00 0.00 C ATOM 141 C GLU A 11 -4.013 -3.786 8.782 1.00 0.00 C ATOM 142 O GLU A 11 -4.716 -4.639 9.327 1.00 0.00 O ATOM 143 CB GLU A 11 -2.282 -2.585 10.136 1.00 0.00 C ATOM 144 CG GLU A 11 -3.016 -2.813 11.441 1.00 0.00 C ATOM 145 CD GLU A 11 -2.621 -1.818 12.495 1.00 0.00 C ATOM 146 OE1 GLU A 11 -3.216 -0.727 12.545 1.00 0.00 O ATOM 147 OE2 GLU A 11 -1.705 -2.120 13.280 1.00 0.00 O ATOM 0 H GLU A 11 -1.325 -2.508 7.835 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.183 -4.623 9.509 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.212 -2.524 10.336 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.584 -1.623 9.722 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.090 -2.749 11.268 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.810 -3.821 11.800 1.00 0.00 H new ATOM 154 N LEU A 12 -4.478 -2.922 7.892 1.00 0.00 N ATOM 155 CA LEU A 12 -5.871 -2.961 7.442 1.00 0.00 C ATOM 156 C LEU A 12 -6.190 -4.329 6.838 1.00 0.00 C ATOM 157 O LEU A 12 -7.231 -4.917 7.121 1.00 0.00 O ATOM 158 CB LEU A 12 -6.158 -1.852 6.404 1.00 0.00 C ATOM 159 CG LEU A 12 -6.329 -0.414 6.943 1.00 0.00 C ATOM 160 CD1 LEU A 12 -5.163 0.003 7.826 1.00 0.00 C ATOM 161 CD2 LEU A 12 -6.473 0.555 5.786 1.00 0.00 C ATOM 0 H LEU A 12 -3.917 -2.185 7.465 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.508 -2.789 8.310 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.344 -1.848 5.679 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.065 -2.121 5.863 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.231 -0.394 7.555 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.323 1.020 8.184 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.091 -0.674 8.677 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.238 -0.038 7.251 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.593 1.567 6.172 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.582 0.509 5.160 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.347 0.286 5.193 1.00 0.00 H new ATOM 173 N GLN A 13 -5.272 -4.835 6.014 1.00 0.00 N ATOM 174 CA GLN A 13 -5.431 -6.149 5.388 1.00 0.00 C ATOM 175 C GLN A 13 -5.376 -7.248 6.441 1.00 0.00 C ATOM 176 O GLN A 13 -6.034 -8.272 6.320 1.00 0.00 O ATOM 177 CB GLN A 13 -4.333 -6.394 4.352 1.00 0.00 C ATOM 178 CG GLN A 13 -4.162 -5.277 3.343 1.00 0.00 C ATOM 179 CD GLN A 13 -3.007 -5.533 2.402 1.00 0.00 C ATOM 180 OE1 GLN A 13 -1.867 -5.212 2.707 1.00 0.00 O ATOM 181 NE2 GLN A 13 -3.300 -6.080 1.244 1.00 0.00 N ATOM 0 H GLN A 13 -4.408 -4.354 5.764 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.401 -6.167 4.891 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.387 -6.545 4.872 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.554 -7.318 3.818 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.081 -5.166 2.767 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.999 -4.336 3.869 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.264 -6.333 1.029 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.563 -6.252 0.560 1.00 0.00 H new ATOM 190 N ARG A 14 -4.581 -7.026 7.473 1.00 0.00 N ATOM 191 CA ARG A 14 -4.447 -8.002 8.560 1.00 0.00 C ATOM 192 C ARG A 14 -5.782 -8.179 9.268 1.00 0.00 C ATOM 193 O ARG A 14 -6.122 -9.271 9.718 1.00 0.00 O ATOM 194 CB ARG A 14 -3.344 -7.569 9.556 1.00 0.00 C ATOM 195 CG ARG A 14 -3.005 -8.617 10.605 1.00 0.00 C ATOM 196 CD ARG A 14 -1.848 -8.163 11.495 1.00 0.00 C ATOM 197 NE ARG A 14 -0.607 -7.931 10.731 1.00 0.00 N ATOM 198 CZ ARG A 14 0.616 -8.309 11.139 1.00 0.00 C ATOM 199 NH1 ARG A 14 0.768 -8.961 12.287 1.00 0.00 N ATOM 200 NH2 ARG A 14 1.684 -8.031 10.393 1.00 0.00 N ATOM 0 H ARG A 14 -4.017 -6.184 7.589 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.151 -8.961 8.134 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.441 -7.325 8.997 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.663 -6.657 10.060 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.883 -8.815 11.220 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.742 -9.554 10.114 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.130 -7.246 12.012 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.665 -8.917 12.260 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.683 -7.452 9.834 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.046 -9.177 12.863 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.699 -9.246 12.592 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.574 -7.531 9.511 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.612 -8.318 10.704 1.00 0.00 H new ATOM 214 N LEU A 15 -6.543 -7.107 9.318 1.00 0.00 N ATOM 215 CA LEU A 15 -7.845 -7.119 9.953 1.00 0.00 C ATOM 216 C LEU A 15 -8.947 -7.575 8.985 1.00 0.00 C ATOM 217 O LEU A 15 -9.693 -8.506 9.282 1.00 0.00 O ATOM 218 CB LEU A 15 -8.180 -5.723 10.511 1.00 0.00 C ATOM 219 CG LEU A 15 -9.559 -5.571 11.162 1.00 0.00 C ATOM 220 CD1 LEU A 15 -9.675 -6.449 12.396 1.00 0.00 C ATOM 221 CD2 LEU A 15 -9.822 -4.114 11.513 1.00 0.00 C ATOM 0 H LEU A 15 -6.279 -6.205 8.921 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.803 -7.836 10.773 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.422 -5.457 11.247 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.103 -5.001 9.698 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.313 -5.896 10.445 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -10.662 -6.324 12.840 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.534 -7.493 12.115 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.912 -6.162 13.120 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.805 -4.023 11.974 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.060 -3.764 12.210 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.789 -3.510 10.606 1.00 0.00 H new ATOM 233 N LYS A 16 -9.026 -6.932 7.823 1.00 0.00 N ATOM 234 CA LYS A 16 -10.112 -7.190 6.875 1.00 0.00 C ATOM 235 C LYS A 16 -9.910 -8.461 6.047 1.00 0.00 C ATOM 236 O LYS A 16 -10.882 -9.136 5.706 1.00 0.00 O ATOM 237 CB LYS A 16 -10.324 -5.985 5.955 1.00 0.00 C ATOM 238 CG LYS A 16 -10.568 -4.687 6.708 1.00 0.00 C ATOM 239 CD LYS A 16 -11.026 -3.571 5.784 1.00 0.00 C ATOM 240 CE LYS A 16 -11.150 -2.260 6.539 1.00 0.00 C ATOM 241 NZ LYS A 16 -11.830 -1.213 5.742 1.00 0.00 N ATOM 0 H LYS A 16 -8.354 -6.230 7.514 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.006 -7.352 7.477 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.449 -5.867 5.316 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.173 -6.182 5.300 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.321 -4.851 7.479 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.652 -4.385 7.216 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.316 -3.458 4.964 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.987 -3.832 5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.704 -2.427 7.463 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.157 -1.911 6.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.133 -0.441 6.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.174 -0.840 5.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.661 -1.622 5.269 1.00 0.00 H new ATOM 255 N ASN A 17 -8.672 -8.785 5.716 1.00 0.00 N ATOM 256 CA ASN A 17 -8.401 -9.977 4.900 1.00 0.00 C ATOM 257 C ASN A 17 -8.279 -11.210 5.779 1.00 0.00 C ATOM 258 O ASN A 17 -8.517 -12.327 5.324 1.00 0.00 O ATOM 259 CB ASN A 17 -7.131 -9.810 4.040 1.00 0.00 C ATOM 260 CG ASN A 17 -7.225 -8.674 3.025 1.00 0.00 C ATOM 261 OD1 ASN A 17 -7.900 -7.672 3.249 1.00 0.00 O ATOM 262 ND2 ASN A 17 -6.546 -8.827 1.901 1.00 0.00 N ATOM 0 H ASN A 17 -7.844 -8.255 5.990 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.246 -10.103 4.223 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.279 -9.630 4.696 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.935 -10.743 3.511 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.572 -8.100 1.186 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.996 -9.672 1.749 1.00 0.00 H new ATOM 269 N GLU A 18 -7.882 -10.993 7.044 1.00 0.00 N ATOM 270 CA GLU A 18 -7.760 -12.070 8.046 1.00 0.00 C ATOM 271 C GLU A 18 -6.647 -13.079 7.672 1.00 0.00 C ATOM 272 O GLU A 18 -6.500 -14.120 8.304 1.00 0.00 O ATOM 273 CB GLU A 18 -9.119 -12.787 8.211 1.00 0.00 C ATOM 274 CG GLU A 18 -9.187 -13.777 9.366 1.00 0.00 C ATOM 275 CD GLU A 18 -10.498 -14.523 9.405 1.00 0.00 C ATOM 276 OE1 GLU A 18 -10.607 -15.585 8.749 1.00 0.00 O ATOM 277 OE2 GLU A 18 -11.436 -14.053 10.082 1.00 0.00 O ATOM 0 H GLU A 18 -7.637 -10.070 7.402 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.476 -11.619 8.997 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.895 -12.035 8.351 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -9.349 -13.315 7.286 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.368 -14.491 9.278 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.046 -13.245 10.307 1.00 0.00 H new ATOM 284 N ARG A 19 -5.847 -12.744 6.676 1.00 0.00 N ATOM 285 CA ARG A 19 -4.792 -13.639 6.217 1.00 0.00 C ATOM 286 C ARG A 19 -3.638 -12.825 5.622 1.00 0.00 C ATOM 287 O ARG A 19 -2.912 -13.289 4.746 1.00 0.00 O ATOM 288 CB ARG A 19 -5.354 -14.620 5.168 1.00 0.00 C ATOM 289 CG ARG A 19 -4.416 -15.777 4.837 1.00 0.00 C ATOM 290 CD ARG A 19 -4.971 -16.661 3.734 1.00 0.00 C ATOM 291 NE ARG A 19 -5.182 -15.923 2.484 1.00 0.00 N ATOM 292 CZ ARG A 19 -4.619 -16.238 1.309 1.00 0.00 C ATOM 293 NH1 ARG A 19 -3.723 -17.220 1.231 1.00 0.00 N ATOM 294 NH2 ARG A 19 -4.937 -15.550 0.215 1.00 0.00 N ATOM 0 H ARG A 19 -5.905 -11.861 6.168 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.415 -14.212 7.064 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.299 -15.024 5.532 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.574 -14.071 4.253 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.447 -15.382 4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.249 -16.376 5.732 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.284 -17.488 3.554 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.915 -17.096 4.061 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.801 -15.113 2.511 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.461 -17.739 2.069 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.299 -17.454 0.333 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.608 -14.784 0.271 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.509 -15.789 -0.680 1.00 0.00 H new ATOM 308 N HIS A 20 -3.464 -11.609 6.129 1.00 0.00 N ATOM 309 CA HIS A 20 -2.431 -10.695 5.615 1.00 0.00 C ATOM 310 C HIS A 20 -1.031 -11.308 5.647 1.00 0.00 C ATOM 311 O HIS A 20 -0.385 -11.395 4.618 1.00 0.00 O ATOM 312 CB HIS A 20 -2.438 -9.355 6.372 1.00 0.00 C ATOM 313 CG HIS A 20 -1.259 -8.476 6.075 1.00 0.00 C ATOM 314 ND1 HIS A 20 -0.311 -8.168 7.017 1.00 0.00 N ATOM 315 CD2 HIS A 20 -0.872 -7.850 4.938 1.00 0.00 C ATOM 316 CE1 HIS A 20 0.606 -7.394 6.478 1.00 0.00 C ATOM 317 NE2 HIS A 20 0.292 -7.188 5.218 1.00 0.00 N ATOM 0 H HIS A 20 -4.020 -11.227 6.894 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.685 -10.512 4.571 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.352 -8.815 6.124 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.467 -9.555 7.443 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.386 -7.870 3.988 1.00 0.00 H new ATOM 0 HE1 HIS A 20 1.472 -6.995 6.985 1.00 0.00 H new ATOM 0 HE2 HIS A 20 0.829 -6.626 4.557 1.00 0.00 H new ATOM 325 N GLU A 21 -0.572 -11.716 6.825 1.00 0.00 N ATOM 326 CA GLU A 21 0.787 -12.239 6.982 1.00 0.00 C ATOM 327 C GLU A 21 1.096 -13.404 6.029 1.00 0.00 C ATOM 328 O GLU A 21 2.181 -13.461 5.447 1.00 0.00 O ATOM 329 CB GLU A 21 1.060 -12.615 8.441 1.00 0.00 C ATOM 330 CG GLU A 21 0.047 -13.570 9.048 1.00 0.00 C ATOM 331 CD GLU A 21 0.221 -13.710 10.539 1.00 0.00 C ATOM 332 OE1 GLU A 21 1.204 -14.339 10.971 1.00 0.00 O ATOM 333 OE2 GLU A 21 -0.618 -13.184 11.288 1.00 0.00 O ATOM 0 H GLU A 21 -1.118 -11.696 7.686 1.00 0.00 H new ATOM 0 HA GLU A 21 1.468 -11.436 6.702 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.050 -13.066 8.507 1.00 0.00 H new ATOM 0 HB3 GLU A 21 1.084 -11.704 9.039 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.960 -13.214 8.833 1.00 0.00 H new ATOM 0 HG3 GLU A 21 0.146 -14.549 8.579 1.00 0.00 H new ATOM 340 N GLU A 22 0.152 -14.320 5.858 1.00 0.00 N ATOM 341 CA GLU A 22 0.360 -15.435 4.934 1.00 0.00 C ATOM 342 C GLU A 22 0.315 -14.947 3.481 1.00 0.00 C ATOM 343 O GLU A 22 1.245 -15.190 2.705 1.00 0.00 O ATOM 344 CB GLU A 22 -0.678 -16.552 5.150 1.00 0.00 C ATOM 345 CG GLU A 22 -0.478 -17.752 4.242 1.00 0.00 C ATOM 346 CD GLU A 22 -1.710 -18.618 4.144 1.00 0.00 C ATOM 347 OE1 GLU A 22 -2.062 -19.280 5.144 1.00 0.00 O ATOM 348 OE2 GLU A 22 -2.335 -18.645 3.063 1.00 0.00 O ATOM 0 H GLU A 22 -0.750 -14.318 6.335 1.00 0.00 H new ATOM 0 HA GLU A 22 1.347 -15.850 5.139 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.634 -16.881 6.188 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.676 -16.146 4.986 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.201 -17.407 3.246 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.353 -18.350 4.615 1.00 0.00 H new ATOM 355 N ALA A 23 -0.766 -14.251 3.124 1.00 0.00 N ATOM 356 CA ALA A 23 -0.953 -13.749 1.758 1.00 0.00 C ATOM 357 C ALA A 23 0.192 -12.844 1.325 1.00 0.00 C ATOM 358 O ALA A 23 0.648 -12.924 0.195 1.00 0.00 O ATOM 359 CB ALA A 23 -2.289 -13.020 1.611 1.00 0.00 C ATOM 0 H ALA A 23 -1.528 -14.021 3.762 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.960 -14.619 1.101 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.397 -12.661 0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.105 -13.705 1.843 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.319 -12.174 2.298 1.00 0.00 H new ATOM 365 N GLU A 24 0.649 -11.992 2.229 1.00 0.00 N ATOM 366 CA GLU A 24 1.738 -11.057 1.928 1.00 0.00 C ATOM 367 C GLU A 24 3.030 -11.807 1.620 1.00 0.00 C ATOM 368 O GLU A 24 3.708 -11.511 0.632 1.00 0.00 O ATOM 369 CB GLU A 24 1.953 -10.058 3.084 1.00 0.00 C ATOM 370 CG GLU A 24 3.071 -9.060 2.838 1.00 0.00 C ATOM 371 CD GLU A 24 3.160 -8.015 3.924 1.00 0.00 C ATOM 372 OE1 GLU A 24 3.887 -8.234 4.920 1.00 0.00 O ATOM 373 OE2 GLU A 24 2.507 -6.963 3.791 1.00 0.00 O ATOM 0 H GLU A 24 0.287 -11.923 3.180 1.00 0.00 H new ATOM 0 HA GLU A 24 1.451 -10.490 1.042 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.025 -9.513 3.257 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.171 -10.614 3.996 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.020 -9.591 2.771 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.911 -8.569 1.878 1.00 0.00 H new ATOM 380 N LEU A 25 3.371 -12.762 2.473 1.00 0.00 N ATOM 381 CA LEU A 25 4.561 -13.577 2.279 1.00 0.00 C ATOM 382 C LEU A 25 4.513 -14.287 0.918 1.00 0.00 C ATOM 383 O LEU A 25 5.453 -14.186 0.126 1.00 0.00 O ATOM 384 CB LEU A 25 4.694 -14.591 3.430 1.00 0.00 C ATOM 385 CG LEU A 25 6.118 -15.087 3.764 1.00 0.00 C ATOM 386 CD1 LEU A 25 6.677 -15.964 2.660 1.00 0.00 C ATOM 387 CD2 LEU A 25 7.047 -13.911 4.030 1.00 0.00 C ATOM 0 H LEU A 25 2.837 -12.992 3.311 1.00 0.00 H new ATOM 0 HA LEU A 25 5.439 -12.931 2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.272 -14.141 4.329 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.080 -15.459 3.190 1.00 0.00 H new ATOM 0 HG LEU A 25 6.051 -15.693 4.668 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.680 -16.294 2.930 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.033 -16.833 2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.720 -15.396 1.731 1.00 0.00 H new ATOM 0 HD21 LEU A 25 8.045 -14.281 4.263 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.093 -13.276 3.145 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.669 -13.332 4.872 1.00 0.00 H new ATOM 399 N GLU A 26 3.408 -14.985 0.643 1.00 0.00 N ATOM 400 CA GLU A 26 3.244 -15.690 -0.634 1.00 0.00 C ATOM 401 C GLU A 26 3.280 -14.696 -1.794 1.00 0.00 C ATOM 402 O GLU A 26 3.862 -14.969 -2.851 1.00 0.00 O ATOM 403 CB GLU A 26 1.934 -16.483 -0.642 1.00 0.00 C ATOM 404 CG GLU A 26 1.760 -17.401 -1.852 1.00 0.00 C ATOM 405 CD GLU A 26 2.872 -18.430 -1.980 1.00 0.00 C ATOM 406 OE1 GLU A 26 3.521 -18.476 -3.041 1.00 0.00 O ATOM 407 OE2 GLU A 26 3.099 -19.201 -1.017 1.00 0.00 O ATOM 0 H GLU A 26 2.618 -15.078 1.281 1.00 0.00 H new ATOM 0 HA GLU A 26 4.069 -16.392 -0.755 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.882 -17.084 0.266 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.099 -15.783 -0.609 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.802 -17.916 -1.776 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.726 -16.796 -2.758 1.00 0.00 H new ATOM 414 N ARG A 27 2.655 -13.546 -1.578 1.00 0.00 N ATOM 415 CA ARG A 27 2.652 -12.450 -2.553 1.00 0.00 C ATOM 416 C ARG A 27 4.074 -12.072 -2.957 1.00 0.00 C ATOM 417 O ARG A 27 4.343 -11.840 -4.122 1.00 0.00 O ATOM 418 CB ARG A 27 1.934 -11.217 -1.974 1.00 0.00 C ATOM 419 CG ARG A 27 2.201 -9.929 -2.723 1.00 0.00 C ATOM 420 CD ARG A 27 1.750 -8.736 -1.907 1.00 0.00 C ATOM 421 NE ARG A 27 2.385 -7.507 -2.347 1.00 0.00 N ATOM 422 CZ ARG A 27 3.398 -6.913 -1.712 1.00 0.00 C ATOM 423 NH1 ARG A 27 3.938 -7.475 -0.620 1.00 0.00 N ATOM 424 NH2 ARG A 27 3.874 -5.771 -2.168 1.00 0.00 N ATOM 0 H ARG A 27 2.135 -13.341 -0.725 1.00 0.00 H new ATOM 0 HA ARG A 27 2.118 -12.794 -3.439 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.860 -11.405 -1.971 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.238 -11.089 -0.935 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.265 -9.844 -2.944 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.677 -9.942 -3.679 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.668 -8.633 -1.983 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.981 -8.907 -0.856 1.00 0.00 H new ATOM 0 HE ARG A 27 2.034 -7.068 -3.198 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.575 -8.362 -0.270 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.712 -7.016 -0.140 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.468 -5.346 -3.002 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.648 -5.313 -1.687 1.00 0.00 H new ATOM 438 N LEU A 28 4.976 -12.012 -1.983 1.00 0.00 N ATOM 439 CA LEU A 28 6.376 -11.650 -2.249 1.00 0.00 C ATOM 440 C LEU A 28 7.147 -12.828 -2.837 1.00 0.00 C ATOM 441 O LEU A 28 8.032 -12.640 -3.677 1.00 0.00 O ATOM 442 CB LEU A 28 7.065 -11.142 -0.968 1.00 0.00 C ATOM 443 CG LEU A 28 8.500 -10.640 -1.130 1.00 0.00 C ATOM 444 CD1 LEU A 28 8.547 -9.440 -2.061 1.00 0.00 C ATOM 445 CD2 LEU A 28 9.096 -10.287 0.224 1.00 0.00 C ATOM 0 H LEU A 28 4.770 -12.207 -1.003 1.00 0.00 H new ATOM 0 HA LEU A 28 6.376 -10.844 -2.983 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.464 -10.333 -0.552 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.064 -11.949 -0.235 1.00 0.00 H new ATOM 0 HG LEU A 28 9.095 -11.439 -1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.577 -9.098 -2.163 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.161 -9.724 -3.040 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.937 -8.636 -1.649 1.00 0.00 H new ATOM 0 HD21 LEU A 28 10.118 -9.931 0.090 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.498 -9.505 0.692 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.100 -11.171 0.861 1.00 0.00 H new ATOM 457 N LYS A 29 6.823 -14.038 -2.384 1.00 0.00 N ATOM 458 CA LYS A 29 7.439 -15.252 -2.932 1.00 0.00 C ATOM 459 C LYS A 29 7.273 -15.285 -4.443 1.00 0.00 C ATOM 460 O LYS A 29 8.231 -15.500 -5.182 1.00 0.00 O ATOM 461 CB LYS A 29 6.817 -16.513 -2.324 1.00 0.00 C ATOM 462 CG LYS A 29 7.163 -16.745 -0.862 1.00 0.00 C ATOM 463 CD LYS A 29 6.362 -17.903 -0.275 1.00 0.00 C ATOM 464 CE LYS A 29 6.652 -19.213 -0.984 1.00 0.00 C ATOM 465 NZ LYS A 29 5.628 -20.241 -0.671 1.00 0.00 N ATOM 0 H LYS A 29 6.142 -14.207 -1.644 1.00 0.00 H new ATOM 0 HA LYS A 29 8.499 -15.232 -2.679 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.733 -16.452 -2.422 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.141 -17.378 -2.903 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.229 -16.954 -0.768 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.964 -15.838 -0.292 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.596 -18.005 0.785 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.297 -17.680 -0.346 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.683 -19.046 -2.061 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.636 -19.577 -0.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.884 -21.138 -1.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.580 -20.381 0.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.701 -19.925 -1.021 1.00 0.00 H new ATOM 479 N SER A 30 6.055 -15.058 -4.887 1.00 0.00 N ATOM 480 CA SER A 30 5.747 -15.043 -6.300 1.00 0.00 C ATOM 481 C SER A 30 5.998 -13.657 -6.906 1.00 0.00 C ATOM 482 O SER A 30 6.182 -13.526 -8.121 1.00 0.00 O ATOM 483 CB SER A 30 4.290 -15.462 -6.507 1.00 0.00 C ATOM 484 OG SER A 30 3.425 -14.735 -5.639 1.00 0.00 O ATOM 0 H SER A 30 5.254 -14.879 -4.281 1.00 0.00 H new ATOM 0 HA SER A 30 6.403 -15.749 -6.809 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.001 -15.289 -7.544 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.185 -16.531 -6.321 1.00 0.00 H new ATOM 0 HG SER A 30 3.584 -15.011 -4.712 1.00 0.00 H new ATOM 490 N GLU A 31 6.000 -12.630 -6.043 1.00 0.00 N ATOM 491 CA GLU A 31 6.178 -11.232 -6.459 1.00 0.00 C ATOM 492 C GLU A 31 5.022 -10.853 -7.393 1.00 0.00 C ATOM 493 O GLU A 31 5.206 -10.281 -8.475 1.00 0.00 O ATOM 494 CB GLU A 31 7.550 -11.038 -7.131 1.00 0.00 C ATOM 495 CG GLU A 31 7.900 -9.597 -7.504 1.00 0.00 C ATOM 496 CD GLU A 31 8.079 -8.693 -6.301 1.00 0.00 C ATOM 497 OE1 GLU A 31 8.799 -9.079 -5.363 1.00 0.00 O ATOM 498 OE2 GLU A 31 7.531 -7.567 -6.306 1.00 0.00 O ATOM 0 H GLU A 31 5.878 -12.746 -5.037 1.00 0.00 H new ATOM 0 HA GLU A 31 6.160 -10.573 -5.591 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.321 -11.419 -6.461 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.583 -11.647 -8.034 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.818 -9.594 -8.092 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.113 -9.192 -8.140 1.00 0.00 H new ATOM 505 N ARG A 32 3.827 -11.192 -6.950 1.00 0.00 N ATOM 506 CA ARG A 32 2.624 -10.963 -7.720 1.00 0.00 C ATOM 507 C ARG A 32 2.101 -9.549 -7.495 1.00 0.00 C ATOM 508 O ARG A 32 1.375 -9.289 -6.537 1.00 0.00 O ATOM 509 CB ARG A 32 1.556 -11.997 -7.342 1.00 0.00 C ATOM 510 CG ARG A 32 0.326 -11.990 -8.237 1.00 0.00 C ATOM 511 CD ARG A 32 0.682 -12.358 -9.668 1.00 0.00 C ATOM 512 NE ARG A 32 1.325 -13.668 -9.755 1.00 0.00 N ATOM 513 CZ ARG A 32 2.095 -14.056 -10.768 1.00 0.00 C ATOM 514 NH1 ARG A 32 2.310 -13.242 -11.796 1.00 0.00 N ATOM 515 NH2 ARG A 32 2.644 -15.263 -10.757 1.00 0.00 N ATOM 0 H ARG A 32 3.665 -11.634 -6.045 1.00 0.00 H new ATOM 0 HA ARG A 32 2.861 -11.072 -8.778 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.004 -12.990 -7.370 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.242 -11.817 -6.314 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.411 -12.694 -7.851 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.135 -11.003 -8.217 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.222 -12.357 -10.278 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.347 -11.600 -10.082 1.00 0.00 H new ATOM 0 HE ARG A 32 1.174 -14.326 -8.991 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.884 -12.315 -11.811 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.901 -13.544 -12.571 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.476 -15.893 -9.972 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.235 -15.562 -11.533 1.00 0.00 H new ATOM 529 N HIS A 33 2.471 -8.644 -8.396 1.00 0.00 N ATOM 530 CA HIS A 33 2.062 -7.235 -8.300 1.00 0.00 C ATOM 531 C HIS A 33 0.573 -7.079 -8.530 1.00 0.00 C ATOM 532 O HIS A 33 -0.018 -6.065 -8.171 1.00 0.00 O ATOM 533 CB HIS A 33 2.850 -6.363 -9.285 1.00 0.00 C ATOM 534 CG HIS A 33 4.274 -6.150 -8.884 1.00 0.00 C ATOM 535 ND1 HIS A 33 4.796 -4.912 -8.577 1.00 0.00 N ATOM 536 CD2 HIS A 33 5.288 -7.027 -8.725 1.00 0.00 C ATOM 537 CE1 HIS A 33 6.066 -5.043 -8.250 1.00 0.00 C ATOM 538 NE2 HIS A 33 6.390 -6.317 -8.328 1.00 0.00 N ATOM 0 H HIS A 33 3.055 -8.856 -9.205 1.00 0.00 H new ATOM 0 HA HIS A 33 2.287 -6.898 -7.288 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.824 -6.827 -10.271 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.357 -5.395 -9.376 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.239 -8.094 -8.882 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.730 -4.240 -7.966 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.309 -6.710 -8.126 1.00 0.00 H new ATOM 546 N ASP A 34 -0.026 -8.087 -9.145 1.00 0.00 N ATOM 547 CA ASP A 34 -1.460 -8.092 -9.389 1.00 0.00 C ATOM 548 C ASP A 34 -2.221 -7.998 -8.076 1.00 0.00 C ATOM 549 O ASP A 34 -3.291 -7.404 -8.014 1.00 0.00 O ATOM 550 CB ASP A 34 -1.875 -9.348 -10.148 1.00 0.00 C ATOM 551 CG ASP A 34 -1.200 -9.457 -11.495 1.00 0.00 C ATOM 552 OD1 ASP A 34 -1.812 -9.056 -12.511 1.00 0.00 O ATOM 553 OD2 ASP A 34 -0.046 -9.934 -11.544 1.00 0.00 O ATOM 0 H ASP A 34 0.461 -8.916 -9.486 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.704 -7.223 -10.000 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.632 -10.227 -9.551 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.956 -9.345 -10.286 1.00 0.00 H new ATOM 558 N HIS A 35 -1.648 -8.576 -7.017 1.00 0.00 N ATOM 559 CA HIS A 35 -2.263 -8.504 -5.692 1.00 0.00 C ATOM 560 C HIS A 35 -2.271 -7.065 -5.205 1.00 0.00 C ATOM 561 O HIS A 35 -3.293 -6.567 -4.732 1.00 0.00 O ATOM 562 CB HIS A 35 -1.533 -9.397 -4.672 1.00 0.00 C ATOM 563 CG HIS A 35 -1.703 -10.871 -4.907 1.00 0.00 C ATOM 564 ND1 HIS A 35 -0.687 -11.786 -4.720 1.00 0.00 N ATOM 565 CD2 HIS A 35 -2.785 -11.589 -5.290 1.00 0.00 C ATOM 566 CE1 HIS A 35 -1.141 -13.002 -4.978 1.00 0.00 C ATOM 567 NE2 HIS A 35 -2.407 -12.909 -5.325 1.00 0.00 N ATOM 0 H HIS A 35 -0.769 -9.093 -7.051 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.286 -8.870 -5.781 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.470 -9.158 -4.693 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.894 -9.156 -3.672 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.764 -11.197 -5.524 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.569 -13.916 -4.915 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.010 -13.691 -5.579 1.00 0.00 H new ATOM 575 N ASP A 36 -1.122 -6.406 -5.338 1.00 0.00 N ATOM 576 CA ASP A 36 -0.967 -5.000 -4.964 1.00 0.00 C ATOM 577 C ASP A 36 -1.974 -4.148 -5.710 1.00 0.00 C ATOM 578 O ASP A 36 -2.638 -3.293 -5.131 1.00 0.00 O ATOM 579 CB ASP A 36 0.450 -4.502 -5.302 1.00 0.00 C ATOM 580 CG ASP A 36 1.544 -5.264 -4.595 1.00 0.00 C ATOM 581 OD1 ASP A 36 2.359 -4.631 -3.910 1.00 0.00 O ATOM 582 OD2 ASP A 36 1.596 -6.505 -4.724 1.00 0.00 O ATOM 0 H ASP A 36 -0.272 -6.831 -5.708 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.133 -4.916 -3.890 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.605 -4.576 -6.378 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.527 -3.447 -5.041 1.00 0.00 H new ATOM 587 N LYS A 37 -2.090 -4.412 -7.004 1.00 0.00 N ATOM 588 CA LYS A 37 -2.991 -3.664 -7.876 1.00 0.00 C ATOM 589 C LYS A 37 -4.446 -3.831 -7.446 1.00 0.00 C ATOM 590 O LYS A 37 -5.159 -2.850 -7.262 1.00 0.00 O ATOM 591 CB LYS A 37 -2.806 -4.096 -9.348 1.00 0.00 C ATOM 592 CG LYS A 37 -3.697 -3.357 -10.338 1.00 0.00 C ATOM 593 CD LYS A 37 -3.470 -1.857 -10.294 1.00 0.00 C ATOM 594 CE LYS A 37 -4.261 -1.154 -11.381 1.00 0.00 C ATOM 595 NZ LYS A 37 -4.200 0.320 -11.248 1.00 0.00 N ATOM 0 H LYS A 37 -1.566 -5.147 -7.479 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.737 -2.607 -7.790 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.765 -3.943 -9.631 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.004 -5.165 -9.428 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.502 -3.724 -11.346 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.742 -3.573 -10.117 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.763 -1.470 -9.318 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.408 -1.643 -10.416 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.874 -1.446 -12.357 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.301 -1.479 -11.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.446 0.761 -12.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.873 0.631 -10.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.238 0.604 -10.975 1.00 0.00 H new ATOM 609 N LYS A 38 -4.868 -5.073 -7.254 1.00 0.00 N ATOM 610 CA LYS A 38 -6.253 -5.358 -6.882 1.00 0.00 C ATOM 611 C LYS A 38 -6.594 -4.776 -5.515 1.00 0.00 C ATOM 612 O LYS A 38 -7.707 -4.274 -5.305 1.00 0.00 O ATOM 613 CB LYS A 38 -6.528 -6.861 -6.926 1.00 0.00 C ATOM 614 CG LYS A 38 -6.379 -7.450 -8.318 1.00 0.00 C ATOM 615 CD LYS A 38 -6.563 -8.952 -8.318 1.00 0.00 C ATOM 616 CE LYS A 38 -6.359 -9.522 -9.710 1.00 0.00 C ATOM 617 NZ LYS A 38 -6.537 -10.990 -9.738 1.00 0.00 N ATOM 0 H LYS A 38 -4.276 -5.899 -7.348 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.901 -4.874 -7.613 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.844 -7.370 -6.247 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.538 -7.051 -6.563 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -7.111 -6.995 -8.985 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -5.393 -7.205 -8.712 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -5.856 -9.409 -7.626 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.563 -9.200 -7.962 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.065 -9.058 -10.399 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.358 -9.271 -10.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.389 -11.339 -10.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.847 -11.436 -9.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -7.500 -11.229 -9.427 1.00 0.00 H new ATOM 631 N GLU A 39 -5.641 -4.833 -4.593 1.00 0.00 N ATOM 632 CA GLU A 39 -5.834 -4.257 -3.262 1.00 0.00 C ATOM 633 C GLU A 39 -5.911 -2.734 -3.360 1.00 0.00 C ATOM 634 O GLU A 39 -6.795 -2.106 -2.774 1.00 0.00 O ATOM 635 CB GLU A 39 -4.694 -4.669 -2.308 1.00 0.00 C ATOM 636 CG GLU A 39 -4.841 -4.123 -0.891 1.00 0.00 C ATOM 637 CD GLU A 39 -6.054 -4.673 -0.167 1.00 0.00 C ATOM 638 OE1 GLU A 39 -5.924 -5.704 0.526 1.00 0.00 O ATOM 639 OE2 GLU A 39 -7.138 -4.072 -0.273 1.00 0.00 O ATOM 0 H GLU A 39 -4.730 -5.269 -4.738 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.770 -4.640 -2.856 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.647 -5.757 -2.264 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.746 -4.325 -2.722 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.944 -4.363 -0.320 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.911 -3.036 -0.932 1.00 0.00 H new ATOM 646 N ALA A 40 -4.994 -2.154 -4.126 1.00 0.00 N ATOM 647 CA ALA A 40 -4.943 -0.701 -4.315 1.00 0.00 C ATOM 648 C ALA A 40 -6.241 -0.183 -4.922 1.00 0.00 C ATOM 649 O ALA A 40 -6.801 0.815 -4.451 1.00 0.00 O ATOM 650 CB ALA A 40 -3.751 -0.300 -5.183 1.00 0.00 C ATOM 0 H ALA A 40 -4.271 -2.667 -4.630 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.818 -0.245 -3.333 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.739 0.783 -5.306 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.827 -0.621 -4.703 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.836 -0.775 -6.160 1.00 0.00 H new ATOM 656 N GLU A 41 -6.723 -0.862 -5.961 1.00 0.00 N ATOM 657 CA GLU A 41 -7.975 -0.483 -6.610 1.00 0.00 C ATOM 658 C GLU A 41 -9.130 -0.530 -5.612 1.00 0.00 C ATOM 659 O GLU A 41 -10.052 0.291 -5.670 1.00 0.00 O ATOM 660 CB GLU A 41 -8.280 -1.409 -7.793 1.00 0.00 C ATOM 661 CG GLU A 41 -7.225 -1.391 -8.891 1.00 0.00 C ATOM 662 CD GLU A 41 -7.047 -0.027 -9.519 1.00 0.00 C ATOM 663 OE1 GLU A 41 -7.927 0.391 -10.294 1.00 0.00 O ATOM 664 OE2 GLU A 41 -6.014 0.623 -9.268 1.00 0.00 O ATOM 0 H GLU A 41 -6.266 -1.677 -6.371 1.00 0.00 H new ATOM 0 HA GLU A 41 -7.864 0.536 -6.982 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.385 -2.429 -7.423 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.240 -1.125 -8.223 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.272 -1.721 -8.477 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -7.502 -2.107 -9.664 1.00 0.00 H new ATOM 671 N ARG A 42 -9.067 -1.491 -4.693 1.00 0.00 N ATOM 672 CA ARG A 42 -10.100 -1.647 -3.669 1.00 0.00 C ATOM 673 C ARG A 42 -10.013 -0.523 -2.647 1.00 0.00 C ATOM 674 O ARG A 42 -11.016 0.112 -2.326 1.00 0.00 O ATOM 675 CB ARG A 42 -9.997 -3.021 -2.963 1.00 0.00 C ATOM 676 CG ARG A 42 -11.051 -3.233 -1.882 1.00 0.00 C ATOM 677 CD ARG A 42 -11.036 -4.657 -1.335 1.00 0.00 C ATOM 678 NE ARG A 42 -9.819 -4.974 -0.572 1.00 0.00 N ATOM 679 CZ ARG A 42 -9.762 -5.906 0.390 1.00 0.00 C ATOM 680 NH1 ARG A 42 -10.856 -6.585 0.733 1.00 0.00 N ATOM 681 NH2 ARG A 42 -8.613 -6.156 1.007 1.00 0.00 N ATOM 0 H ARG A 42 -8.312 -2.174 -4.636 1.00 0.00 H new ATOM 0 HA ARG A 42 -11.068 -1.598 -4.168 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -10.089 -3.811 -3.708 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -9.007 -3.118 -2.517 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -10.879 -2.530 -1.067 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -12.037 -3.013 -2.290 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -11.906 -4.802 -0.695 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -11.130 -5.358 -2.164 1.00 0.00 H new ATOM 0 HE ARG A 42 -8.968 -4.454 -0.788 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -11.741 -6.397 0.263 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -10.808 -7.293 1.465 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -7.773 -5.639 0.749 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -8.571 -6.865 1.739 1.00 0.00 H new ATOM 695 N LYS A 43 -8.807 -0.269 -2.160 1.00 0.00 N ATOM 696 CA LYS A 43 -8.587 0.767 -1.155 1.00 0.00 C ATOM 697 C LYS A 43 -8.946 2.145 -1.671 1.00 0.00 C ATOM 698 O LYS A 43 -9.436 2.974 -0.923 1.00 0.00 O ATOM 699 CB LYS A 43 -7.148 0.742 -0.648 1.00 0.00 C ATOM 700 CG LYS A 43 -6.801 -0.525 0.107 1.00 0.00 C ATOM 701 CD LYS A 43 -7.706 -0.709 1.319 1.00 0.00 C ATOM 702 CE LYS A 43 -7.302 -1.919 2.128 1.00 0.00 C ATOM 703 NZ LYS A 43 -5.864 -1.877 2.473 1.00 0.00 N ATOM 0 H LYS A 43 -7.963 -0.766 -2.444 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.252 0.547 -0.320 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.470 0.850 -1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.984 1.601 0.003 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.897 -1.385 -0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -5.760 -0.486 0.429 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -7.663 0.181 1.946 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.740 -0.817 0.990 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.896 -1.964 3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.517 -2.826 1.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.677 -2.530 3.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.300 -2.161 1.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.603 -0.911 2.755 1.00 0.00 H new ATOM 717 N ALA A 44 -8.708 2.386 -2.951 1.00 0.00 N ATOM 718 CA ALA A 44 -9.063 3.673 -3.550 1.00 0.00 C ATOM 719 C ALA A 44 -10.567 3.914 -3.424 1.00 0.00 C ATOM 720 O ALA A 44 -11.003 5.001 -3.056 1.00 0.00 O ATOM 721 CB ALA A 44 -8.627 3.744 -5.014 1.00 0.00 C ATOM 0 H ALA A 44 -8.276 1.720 -3.592 1.00 0.00 H new ATOM 0 HA ALA A 44 -8.533 4.457 -3.009 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -8.905 4.712 -5.430 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -7.546 3.618 -5.078 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -9.118 2.952 -5.579 1.00 0.00 H new ATOM 727 N LEU A 45 -11.349 2.884 -3.719 1.00 0.00 N ATOM 728 CA LEU A 45 -12.800 2.968 -3.608 1.00 0.00 C ATOM 729 C LEU A 45 -13.232 3.040 -2.145 1.00 0.00 C ATOM 730 O LEU A 45 -14.117 3.821 -1.786 1.00 0.00 O ATOM 731 CB LEU A 45 -13.462 1.762 -4.282 1.00 0.00 C ATOM 732 CG LEU A 45 -13.208 1.610 -5.782 1.00 0.00 C ATOM 733 CD1 LEU A 45 -13.852 0.337 -6.300 1.00 0.00 C ATOM 734 CD2 LEU A 45 -13.735 2.818 -6.541 1.00 0.00 C ATOM 0 H LEU A 45 -11.003 1.979 -4.038 1.00 0.00 H new ATOM 0 HA LEU A 45 -13.120 3.879 -4.113 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -13.118 0.857 -3.782 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -14.538 1.826 -4.120 1.00 0.00 H new ATOM 0 HG LEU A 45 -12.132 1.547 -5.944 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -13.663 0.243 -7.369 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -13.430 -0.522 -5.779 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -14.927 0.375 -6.124 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -13.544 2.690 -7.606 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -14.808 2.913 -6.373 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -13.231 3.718 -6.188 1.00 0.00 H new ATOM 746 N GLU A 46 -12.586 2.237 -1.306 1.00 0.00 N ATOM 747 CA GLU A 46 -12.931 2.169 0.114 1.00 0.00 C ATOM 748 C GLU A 46 -12.550 3.454 0.857 1.00 0.00 C ATOM 749 O GLU A 46 -13.255 3.889 1.764 1.00 0.00 O ATOM 750 CB GLU A 46 -12.288 0.942 0.787 1.00 0.00 C ATOM 751 CG GLU A 46 -12.673 0.784 2.246 1.00 0.00 C ATOM 752 CD GLU A 46 -12.219 -0.529 2.834 1.00 0.00 C ATOM 753 OE1 GLU A 46 -11.056 -0.622 3.272 1.00 0.00 O ATOM 754 OE2 GLU A 46 -13.037 -1.469 2.887 1.00 0.00 O ATOM 0 H GLU A 46 -11.820 1.623 -1.583 1.00 0.00 H new ATOM 0 HA GLU A 46 -14.014 2.063 0.173 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -12.580 0.044 0.243 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -11.204 1.022 0.712 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -12.241 1.603 2.821 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -13.756 0.864 2.342 1.00 0.00 H new ATOM 761 N ASP A 47 -11.446 4.058 0.481 1.00 0.00 N ATOM 762 CA ASP A 47 -11.025 5.303 1.122 1.00 0.00 C ATOM 763 C ASP A 47 -11.872 6.463 0.632 1.00 0.00 C ATOM 764 O ASP A 47 -12.146 7.404 1.372 1.00 0.00 O ATOM 765 CB ASP A 47 -9.535 5.591 0.876 1.00 0.00 C ATOM 766 CG ASP A 47 -9.079 6.873 1.542 1.00 0.00 C ATOM 767 OD1 ASP A 47 -9.042 6.919 2.788 1.00 0.00 O ATOM 768 OD2 ASP A 47 -8.744 7.835 0.824 1.00 0.00 O ATOM 0 H ASP A 47 -10.824 3.721 -0.254 1.00 0.00 H new ATOM 0 HA ASP A 47 -11.169 5.186 2.196 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.940 4.758 1.250 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.352 5.657 -0.197 1.00 0.00 H new ATOM 773 N LYS A 48 -12.332 6.361 -0.605 1.00 0.00 N ATOM 774 CA LYS A 48 -13.130 7.423 -1.219 1.00 0.00 C ATOM 775 C LYS A 48 -14.611 7.312 -0.815 1.00 0.00 C ATOM 776 O LYS A 48 -15.474 7.996 -1.370 1.00 0.00 O ATOM 777 CB LYS A 48 -12.976 7.396 -2.754 1.00 0.00 C ATOM 778 CG LYS A 48 -13.495 8.645 -3.458 1.00 0.00 C ATOM 779 CD LYS A 48 -13.294 8.570 -4.966 1.00 0.00 C ATOM 780 CE LYS A 48 -11.817 8.486 -5.341 1.00 0.00 C ATOM 781 NZ LYS A 48 -11.043 9.643 -4.826 1.00 0.00 N ATOM 0 H LYS A 48 -12.169 5.555 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.758 8.380 -0.852 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -11.922 7.266 -3.000 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -13.504 6.526 -3.145 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -14.555 8.772 -3.239 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -12.981 9.523 -3.066 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -13.818 7.699 -5.359 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -13.738 9.448 -5.435 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -11.395 7.563 -4.944 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.721 8.440 -6.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -10.101 9.655 -5.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -11.544 10.525 -5.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -10.941 9.561 -3.794 1.00 0.00 H new ATOM 795 N LEU A 49 -14.905 6.435 0.150 1.00 0.00 N ATOM 796 CA LEU A 49 -16.277 6.272 0.673 1.00 0.00 C ATOM 797 C LEU A 49 -16.830 7.549 1.326 1.00 0.00 C ATOM 798 O LEU A 49 -17.938 7.536 1.865 1.00 0.00 O ATOM 799 CB LEU A 49 -16.359 5.104 1.660 1.00 0.00 C ATOM 800 CG LEU A 49 -16.173 3.710 1.062 1.00 0.00 C ATOM 801 CD1 LEU A 49 -16.177 2.658 2.157 1.00 0.00 C ATOM 802 CD2 LEU A 49 -17.258 3.413 0.037 1.00 0.00 C ATOM 0 H LEU A 49 -14.216 5.824 0.589 1.00 0.00 H new ATOM 0 HA LEU A 49 -16.902 6.056 -0.194 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.603 5.251 2.431 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -17.330 5.139 2.155 1.00 0.00 H new ATOM 0 HG LEU A 49 -15.208 3.682 0.556 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -16.044 1.671 1.714 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -15.363 2.856 2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -17.127 2.691 2.690 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -17.106 2.416 -0.375 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -18.235 3.462 0.517 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -17.211 4.149 -0.766 1.00 0.00 H new ATOM 814 N ALA A 50 -16.055 8.640 1.290 1.00 0.00 N ATOM 815 CA ALA A 50 -16.519 9.935 1.782 1.00 0.00 C ATOM 816 C ALA A 50 -17.794 10.331 1.041 1.00 0.00 C ATOM 817 O ALA A 50 -18.657 11.037 1.578 1.00 0.00 O ATOM 818 CB ALA A 50 -15.442 10.994 1.591 1.00 0.00 C ATOM 0 H ALA A 50 -15.103 8.648 0.924 1.00 0.00 H new ATOM 0 HA ALA A 50 -16.733 9.858 2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -15.804 11.952 1.963 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -14.547 10.706 2.142 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -15.203 11.083 0.531 1.00 0.00 H new ATOM 824 N ASP A 51 -17.888 9.878 -0.204 1.00 0.00 N ATOM 825 CA ASP A 51 -19.081 10.054 -1.009 1.00 0.00 C ATOM 826 C ASP A 51 -19.802 8.724 -1.129 1.00 0.00 C ATOM 827 O ASP A 51 -19.443 7.876 -1.955 1.00 0.00 O ATOM 828 CB ASP A 51 -18.750 10.599 -2.401 1.00 0.00 C ATOM 829 CG ASP A 51 -18.411 12.072 -2.395 1.00 0.00 C ATOM 830 OD1 ASP A 51 -19.340 12.899 -2.267 1.00 0.00 O ATOM 831 OD2 ASP A 51 -17.222 12.414 -2.548 1.00 0.00 O ATOM 0 H ASP A 51 -17.136 9.379 -0.680 1.00 0.00 H new ATOM 0 HA ASP A 51 -19.723 10.784 -0.516 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -17.910 10.040 -2.813 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -19.600 10.430 -3.062 1.00 0.00 H new ATOM 836 N TYR A 52 -20.791 8.538 -0.291 1.00 0.00 N ATOM 837 CA TYR A 52 -21.551 7.308 -0.248 1.00 0.00 C ATOM 838 C TYR A 52 -22.974 7.544 -0.722 1.00 0.00 C ATOM 839 O TYR A 52 -23.607 8.515 -0.259 1.00 0.00 O ATOM 840 CB TYR A 52 -21.541 6.706 1.170 1.00 0.00 C ATOM 841 CG TYR A 52 -22.005 7.661 2.253 1.00 0.00 C ATOM 842 CD1 TYR A 52 -23.294 7.591 2.770 1.00 0.00 C ATOM 843 CD2 TYR A 52 -21.153 8.635 2.751 1.00 0.00 C ATOM 844 CE1 TYR A 52 -23.716 8.466 3.752 1.00 0.00 C ATOM 845 CE2 TYR A 52 -21.566 9.508 3.729 1.00 0.00 C ATOM 846 CZ TYR A 52 -22.845 9.423 4.227 1.00 0.00 C ATOM 847 OH TYR A 52 -23.256 10.302 5.205 1.00 0.00 O ATOM 848 OXT TYR A 52 -23.460 6.759 -1.550 1.00 0.00 O ATOM 0 H TYR A 52 -21.095 9.238 0.386 1.00 0.00 H new ATOM 0 HA TYR A 52 -21.079 6.592 -0.921 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -22.179 5.822 1.182 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -20.530 6.372 1.404 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -23.976 6.841 2.398 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -20.148 8.709 2.364 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -24.720 8.401 4.144 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -20.887 10.259 4.106 1.00 0.00 H new ATOM 0 HH TYR A 52 -22.521 10.911 5.428 1.00 0.00 H new TER 858 TYR A 52