USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 355 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 38 HIS HE2 : A 38 HIS NE2 : A 64 ZNZN :(H bumps) USER MOD Set 1.1: A 28 THR OG1 : rot 180:sc= -1.19 USER MOD Set 1.2: A 37 HIS :FLIP no HD1:sc= -5.71! C(o=-8.2!,f=-6.9!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -113:sc= -0.26 (180deg=-2.85!) USER MOD Single : A 22 THR OG1 : rot -78:sc= -3.77! USER MOD Single : A 30 HIS : no HD1:sc= -17.8! C(o=-18!,f=-17!) USER MOD Single : A 32 THR OG1 : rot -49:sc= -5.98! USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot -65:sc= 0.264 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HE2:sc= -2.33! C(o=-5.6!,f=-2.3!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl -179:sc= -0.822 (180deg=-0.844) USER MOD Single : A 58 HIS : no HD1:sc= -0.152 X(o=-0.15,f=-0.015) USER MOD Single : A 60 ASN : amide:sc= 0.405 K(o=0.4,f=-4.3!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 16 92.019 -11.581 -6.298 1.00 0.00 N ATOM 2 CA ARG A 16 92.286 -11.846 -4.888 1.00 0.00 C ATOM 3 C ARG A 16 90.987 -11.953 -4.096 1.00 0.00 C ATOM 4 O ARG A 16 89.969 -11.371 -4.469 1.00 0.00 O ATOM 5 CB ARG A 16 93.169 -10.747 -4.296 1.00 0.00 C ATOM 6 CG ARG A 16 93.789 -11.125 -2.960 1.00 0.00 C ATOM 7 CD ARG A 16 94.950 -10.210 -2.603 1.00 0.00 C ATOM 8 NE ARG A 16 95.909 -10.864 -1.718 1.00 0.00 N ATOM 9 CZ ARG A 16 95.658 -11.168 -0.446 1.00 0.00 C ATOM 10 NH1 ARG A 16 94.481 -10.872 0.094 1.00 0.00 N ATOM 11 NH2 ARG A 16 96.585 -11.768 0.288 1.00 0.00 N ATOM 0 HA ARG A 16 92.811 -12.799 -4.819 1.00 0.00 H new ATOM 0 HB2 ARG A 16 93.964 -10.510 -5.003 1.00 0.00 H new ATOM 0 HB3 ARG A 16 92.574 -9.842 -4.169 1.00 0.00 H new ATOM 0 HG2 ARG A 16 93.031 -11.073 -2.179 1.00 0.00 H new ATOM 0 HG3 ARG A 16 94.137 -12.157 -2.999 1.00 0.00 H new ATOM 0 HD2 ARG A 16 95.456 -9.893 -3.515 1.00 0.00 H new ATOM 0 HD3 ARG A 16 94.568 -9.310 -2.122 1.00 0.00 H new ATOM 0 HE ARG A 16 96.826 -11.102 -2.096 1.00 0.00 H new ATOM 0 HH11 ARG A 16 93.765 -10.410 -0.466 1.00 0.00 H new ATOM 0 HH12 ARG A 16 94.294 -11.107 1.069 1.00 0.00 H new ATOM 0 HH21 ARG A 16 97.491 -11.997 -0.122 1.00 0.00 H new ATOM 0 HH22 ARG A 16 96.392 -12.001 1.262 1.00 0.00 H new ATOM 25 N GLU A 17 91.029 -12.698 -2.995 1.00 0.00 N ATOM 26 CA GLU A 17 89.856 -12.881 -2.149 1.00 0.00 C ATOM 27 C GLU A 17 89.339 -11.540 -1.623 1.00 0.00 C ATOM 28 O GLU A 17 88.437 -10.942 -2.210 1.00 0.00 O ATOM 29 CB GLU A 17 90.186 -13.816 -0.983 1.00 0.00 C ATOM 30 CG GLU A 17 89.927 -15.282 -1.286 1.00 0.00 C ATOM 31 CD GLU A 17 90.864 -15.834 -2.344 1.00 0.00 C ATOM 32 OE1 GLU A 17 92.084 -15.894 -2.084 1.00 0.00 O ATOM 33 OE2 GLU A 17 90.376 -16.206 -3.432 1.00 0.00 O ATOM 0 H GLU A 17 91.864 -13.185 -2.668 1.00 0.00 H new ATOM 0 HA GLU A 17 89.069 -13.332 -2.754 1.00 0.00 H new ATOM 0 HB2 GLU A 17 91.234 -13.689 -0.712 1.00 0.00 H new ATOM 0 HB3 GLU A 17 89.595 -13.523 -0.115 1.00 0.00 H new ATOM 0 HG2 GLU A 17 90.036 -15.863 -0.370 1.00 0.00 H new ATOM 0 HG3 GLU A 17 88.896 -15.404 -1.620 1.00 0.00 H new ATOM 40 N SER A 18 89.911 -11.073 -0.514 1.00 0.00 N ATOM 41 CA SER A 18 89.497 -9.806 0.087 1.00 0.00 C ATOM 42 C SER A 18 90.196 -8.621 -0.575 1.00 0.00 C ATOM 43 O SER A 18 91.305 -8.753 -1.093 1.00 0.00 O ATOM 44 CB SER A 18 89.793 -9.810 1.587 1.00 0.00 C ATOM 45 OG SER A 18 88.688 -9.322 2.326 1.00 0.00 O ATOM 0 H SER A 18 90.661 -11.552 -0.015 1.00 0.00 H new ATOM 0 HA SER A 18 88.424 -9.699 -0.070 1.00 0.00 H new ATOM 0 HB2 SER A 18 90.032 -10.823 1.911 1.00 0.00 H new ATOM 0 HB3 SER A 18 90.670 -9.195 1.789 1.00 0.00 H new ATOM 0 HG SER A 18 88.902 -9.336 3.282 1.00 0.00 H new ATOM 51 N LYS A 19 89.539 -7.462 -0.544 1.00 0.00 N ATOM 52 CA LYS A 19 90.086 -6.248 -1.126 1.00 0.00 C ATOM 53 C LYS A 19 89.770 -5.044 -0.249 1.00 0.00 C ATOM 54 O LYS A 19 89.213 -5.182 0.840 1.00 0.00 O ATOM 55 CB LYS A 19 89.514 -6.009 -2.526 1.00 0.00 C ATOM 56 CG LYS A 19 89.427 -7.258 -3.391 1.00 0.00 C ATOM 57 CD LYS A 19 90.785 -7.646 -3.950 1.00 0.00 C ATOM 58 CE LYS A 19 90.658 -8.320 -5.306 1.00 0.00 C ATOM 59 NZ LYS A 19 91.955 -8.356 -6.035 1.00 0.00 N ATOM 0 H LYS A 19 88.620 -7.344 -0.117 1.00 0.00 H new ATOM 0 HA LYS A 19 91.166 -6.374 -1.196 1.00 0.00 H new ATOM 0 HB2 LYS A 19 88.517 -5.579 -2.429 1.00 0.00 H new ATOM 0 HB3 LYS A 19 90.132 -5.270 -3.037 1.00 0.00 H new ATOM 0 HG2 LYS A 19 89.026 -8.083 -2.801 1.00 0.00 H new ATOM 0 HG3 LYS A 19 88.731 -7.085 -4.212 1.00 0.00 H new ATOM 0 HD2 LYS A 19 91.409 -6.757 -4.042 1.00 0.00 H new ATOM 0 HD3 LYS A 19 91.287 -8.318 -3.254 1.00 0.00 H new ATOM 0 HE2 LYS A 19 90.289 -9.337 -5.172 1.00 0.00 H new ATOM 0 HE3 LYS A 19 89.919 -7.789 -5.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 91.898 -7.747 -6.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 92.714 -8.014 -5.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 92.162 -9.332 -6.328 1.00 0.00 H new ATOM 73 N CYS A 20 90.111 -3.862 -0.746 1.00 0.00 N ATOM 74 CA CYS A 20 89.857 -2.622 -0.026 1.00 0.00 C ATOM 75 C CYS A 20 88.407 -2.168 -0.187 1.00 0.00 C ATOM 76 O CYS A 20 87.780 -1.753 0.786 1.00 0.00 O ATOM 77 CB CYS A 20 90.790 -1.512 -0.504 1.00 0.00 C ATOM 78 SG CYS A 20 90.590 0.044 0.417 1.00 0.00 S ATOM 0 H CYS A 20 90.567 -3.736 -1.650 1.00 0.00 H new ATOM 0 HA CYS A 20 90.046 -2.821 1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 20 91.822 -1.850 -0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 20 90.609 -1.325 -1.562 1.00 0.00 H new ATOM 83 N PRO A 21 87.848 -2.204 -1.418 1.00 0.00 N ATOM 84 CA PRO A 21 86.470 -1.776 -1.651 1.00 0.00 C ATOM 85 C PRO A 21 85.501 -2.457 -0.701 1.00 0.00 C ATOM 86 O PRO A 21 84.721 -3.323 -1.097 1.00 0.00 O ATOM 87 CB PRO A 21 86.180 -2.171 -3.105 1.00 0.00 C ATOM 88 CG PRO A 21 87.335 -3.007 -3.544 1.00 0.00 C ATOM 89 CD PRO A 21 88.497 -2.639 -2.665 1.00 0.00 C ATOM 0 HA PRO A 21 86.346 -0.707 -1.477 1.00 0.00 H new ATOM 0 HB2 PRO A 21 85.246 -2.727 -3.179 1.00 0.00 H new ATOM 0 HB3 PRO A 21 86.076 -1.288 -3.736 1.00 0.00 H new ATOM 0 HG2 PRO A 21 87.101 -4.068 -3.452 1.00 0.00 H new ATOM 0 HG3 PRO A 21 87.570 -2.822 -4.592 1.00 0.00 H new ATOM 0 HD2 PRO A 21 89.161 -3.487 -2.499 1.00 0.00 H new ATOM 0 HD3 PRO A 21 89.099 -1.844 -3.105 1.00 0.00 H new ATOM 97 N THR A 22 85.584 -2.073 0.560 1.00 0.00 N ATOM 98 CA THR A 22 84.751 -2.628 1.594 1.00 0.00 C ATOM 99 C THR A 22 83.588 -1.687 1.862 1.00 0.00 C ATOM 100 O THR A 22 83.547 -0.595 1.298 1.00 0.00 O ATOM 101 CB THR A 22 85.613 -2.772 2.838 1.00 0.00 C ATOM 102 OG1 THR A 22 86.106 -1.509 3.249 1.00 0.00 O ATOM 103 CG2 THR A 22 86.802 -3.689 2.643 1.00 0.00 C ATOM 0 H THR A 22 86.237 -1.363 0.890 1.00 0.00 H new ATOM 0 HA THR A 22 84.346 -3.596 1.300 1.00 0.00 H new ATOM 0 HB THR A 22 84.961 -3.210 3.594 1.00 0.00 H new ATOM 0 HG1 THR A 22 86.856 -1.248 2.675 1.00 0.00 H new ATOM 0 HG21 THR A 22 87.373 -3.746 3.570 1.00 0.00 H new ATOM 0 HG22 THR A 22 86.453 -4.685 2.370 1.00 0.00 H new ATOM 0 HG23 THR A 22 87.437 -3.297 1.849 1.00 0.00 H new ATOM 111 N PRO A 23 82.630 -2.055 2.735 1.00 0.00 N ATOM 112 CA PRO A 23 81.511 -1.174 3.056 1.00 0.00 C ATOM 113 C PRO A 23 82.000 0.245 3.351 1.00 0.00 C ATOM 114 O PRO A 23 81.244 1.211 3.250 1.00 0.00 O ATOM 115 CB PRO A 23 80.881 -1.807 4.309 1.00 0.00 C ATOM 116 CG PRO A 23 81.811 -2.904 4.724 1.00 0.00 C ATOM 117 CD PRO A 23 82.559 -3.313 3.489 1.00 0.00 C ATOM 0 HA PRO A 23 80.803 -1.083 2.232 1.00 0.00 H new ATOM 0 HB2 PRO A 23 80.767 -1.070 5.104 1.00 0.00 H new ATOM 0 HB3 PRO A 23 79.887 -2.198 4.092 1.00 0.00 H new ATOM 0 HG2 PRO A 23 82.497 -2.560 5.498 1.00 0.00 H new ATOM 0 HG3 PRO A 23 81.258 -3.746 5.140 1.00 0.00 H new ATOM 0 HD2 PRO A 23 83.549 -3.703 3.724 1.00 0.00 H new ATOM 0 HD3 PRO A 23 82.034 -4.091 2.934 1.00 0.00 H new ATOM 125 N GLY A 24 83.282 0.353 3.714 1.00 0.00 N ATOM 126 CA GLY A 24 83.876 1.639 4.011 1.00 0.00 C ATOM 127 C GLY A 24 84.707 2.190 2.858 1.00 0.00 C ATOM 128 O GLY A 24 85.541 3.064 3.062 1.00 0.00 O ATOM 0 H GLY A 24 83.918 -0.439 3.806 1.00 0.00 H new ATOM 0 HA2 GLY A 24 83.087 2.350 4.256 1.00 0.00 H new ATOM 0 HA3 GLY A 24 84.507 1.547 4.895 1.00 0.00 H new ATOM 132 N CYS A 25 84.468 1.689 1.644 1.00 0.00 N ATOM 133 CA CYS A 25 85.185 2.150 0.456 1.00 0.00 C ATOM 134 C CYS A 25 84.474 1.729 -0.830 1.00 0.00 C ATOM 135 O CYS A 25 83.690 0.779 -0.834 1.00 0.00 O ATOM 136 CB CYS A 25 86.617 1.617 0.431 1.00 0.00 C ATOM 137 SG CYS A 25 87.571 2.259 -1.000 1.00 0.00 S ATOM 0 H CYS A 25 83.779 0.960 1.459 1.00 0.00 H new ATOM 0 HA CYS A 25 85.206 3.239 0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 25 87.122 1.894 1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 25 86.597 0.528 0.393 1.00 0.00 H new ATOM 142 N ASP A 26 84.768 2.435 -1.927 1.00 0.00 N ATOM 143 CA ASP A 26 84.181 2.119 -3.218 1.00 0.00 C ATOM 144 C ASP A 26 85.145 1.253 -4.023 1.00 0.00 C ATOM 145 O ASP A 26 84.745 0.258 -4.626 1.00 0.00 O ATOM 146 CB ASP A 26 83.865 3.403 -3.983 1.00 0.00 C ATOM 147 CG ASP A 26 83.075 3.143 -5.250 1.00 0.00 C ATOM 148 OD1 ASP A 26 83.696 2.812 -6.281 1.00 0.00 O ATOM 149 OD2 ASP A 26 81.833 3.271 -5.212 1.00 0.00 O ATOM 0 H ASP A 26 85.410 3.228 -1.939 1.00 0.00 H new ATOM 0 HA ASP A 26 83.253 1.570 -3.061 1.00 0.00 H new ATOM 0 HB2 ASP A 26 83.301 4.077 -3.338 1.00 0.00 H new ATOM 0 HB3 ASP A 26 84.796 3.910 -4.237 1.00 0.00 H new ATOM 154 N GLY A 27 86.417 1.640 -4.017 1.00 0.00 N ATOM 155 CA GLY A 27 87.431 0.888 -4.736 1.00 0.00 C ATOM 156 C GLY A 27 87.408 1.144 -6.219 1.00 0.00 C ATOM 157 O GLY A 27 87.576 0.227 -7.023 1.00 0.00 O ATOM 0 H GLY A 27 86.765 2.463 -3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 27 88.414 1.146 -4.343 1.00 0.00 H new ATOM 0 HA3 GLY A 27 87.284 -0.177 -4.554 1.00 0.00 H new ATOM 161 N THR A 28 87.190 2.391 -6.574 1.00 0.00 N ATOM 162 CA THR A 28 87.131 2.791 -7.957 1.00 0.00 C ATOM 163 C THR A 28 87.705 4.200 -8.155 1.00 0.00 C ATOM 164 O THR A 28 87.115 5.043 -8.831 1.00 0.00 O ATOM 165 CB THR A 28 85.677 2.687 -8.435 1.00 0.00 C ATOM 166 OG1 THR A 28 85.607 2.133 -9.739 1.00 0.00 O ATOM 167 CG2 THR A 28 84.910 3.997 -8.443 1.00 0.00 C ATOM 0 H THR A 28 87.049 3.153 -5.911 1.00 0.00 H new ATOM 0 HA THR A 28 87.749 2.126 -8.560 1.00 0.00 H new ATOM 0 HB THR A 28 85.204 2.038 -7.698 1.00 0.00 H new ATOM 0 HG1 THR A 28 84.670 2.076 -10.020 1.00 0.00 H new ATOM 0 HG21 THR A 28 83.894 3.821 -8.796 1.00 0.00 H new ATOM 0 HG22 THR A 28 84.878 4.406 -7.433 1.00 0.00 H new ATOM 0 HG23 THR A 28 85.407 4.705 -9.106 1.00 0.00 H new ATOM 175 N GLY A 29 88.868 4.447 -7.563 1.00 0.00 N ATOM 176 CA GLY A 29 89.494 5.749 -7.685 1.00 0.00 C ATOM 177 C GLY A 29 90.837 5.822 -6.988 1.00 0.00 C ATOM 178 O GLY A 29 91.086 6.757 -6.248 1.00 0.00 O ATOM 0 H GLY A 29 89.387 3.771 -7.003 1.00 0.00 H new ATOM 0 HA2 GLY A 29 89.624 5.987 -8.741 1.00 0.00 H new ATOM 0 HA3 GLY A 29 88.831 6.506 -7.267 1.00 0.00 H new ATOM 182 N HIS A 30 91.692 4.832 -7.254 1.00 0.00 N ATOM 183 CA HIS A 30 93.057 4.717 -6.690 1.00 0.00 C ATOM 184 C HIS A 30 93.521 5.921 -5.858 1.00 0.00 C ATOM 185 O HIS A 30 92.799 6.888 -5.661 1.00 0.00 O ATOM 186 CB HIS A 30 94.006 4.483 -7.851 1.00 0.00 C ATOM 187 CG HIS A 30 95.140 3.532 -7.601 1.00 0.00 C ATOM 188 ND1 HIS A 30 96.421 3.973 -7.357 1.00 0.00 N ATOM 189 CD2 HIS A 30 95.146 2.177 -7.660 1.00 0.00 C ATOM 190 CE1 HIS A 30 97.170 2.882 -7.284 1.00 0.00 C ATOM 191 NE2 HIS A 30 96.439 1.775 -7.460 1.00 0.00 N ATOM 0 H HIS A 30 91.457 4.064 -7.883 1.00 0.00 H new ATOM 0 HA HIS A 30 93.050 3.888 -5.983 1.00 0.00 H new ATOM 0 HB2 HIS A 30 93.427 4.111 -8.696 1.00 0.00 H new ATOM 0 HB3 HIS A 30 94.425 5.444 -8.150 1.00 0.00 H new ATOM 0 HD2 HIS A 30 94.293 1.537 -7.832 1.00 0.00 H new ATOM 0 HE1 HIS A 30 98.235 2.886 -7.105 1.00 0.00 H new ATOM 0 HE2 HIS A 30 96.781 0.814 -7.447 1.00 0.00 H new ATOM 199 N VAL A 31 94.746 5.830 -5.361 1.00 0.00 N ATOM 200 CA VAL A 31 95.334 6.889 -4.519 1.00 0.00 C ATOM 201 C VAL A 31 95.320 8.276 -5.170 1.00 0.00 C ATOM 202 O VAL A 31 95.317 9.284 -4.463 1.00 0.00 O ATOM 203 CB VAL A 31 96.780 6.543 -4.104 1.00 0.00 C ATOM 204 CG1 VAL A 31 97.712 6.560 -5.309 1.00 0.00 C ATOM 205 CG2 VAL A 31 97.268 7.503 -3.030 1.00 0.00 C ATOM 0 H VAL A 31 95.363 5.034 -5.521 1.00 0.00 H new ATOM 0 HA VAL A 31 94.693 6.934 -3.638 1.00 0.00 H new ATOM 0 HB VAL A 31 96.785 5.534 -3.692 1.00 0.00 H new ATOM 0 HG11 VAL A 31 98.724 6.313 -4.989 1.00 0.00 H new ATOM 0 HG12 VAL A 31 97.374 5.827 -6.041 1.00 0.00 H new ATOM 0 HG13 VAL A 31 97.706 7.552 -5.760 1.00 0.00 H new ATOM 0 HG21 VAL A 31 98.289 7.245 -2.748 1.00 0.00 H new ATOM 0 HG22 VAL A 31 97.244 8.522 -3.415 1.00 0.00 H new ATOM 0 HG23 VAL A 31 96.621 7.430 -2.156 1.00 0.00 H new ATOM 215 N THR A 32 95.302 8.343 -6.493 1.00 0.00 N ATOM 216 CA THR A 32 95.269 9.616 -7.186 1.00 0.00 C ATOM 217 C THR A 32 94.094 9.645 -8.151 1.00 0.00 C ATOM 218 O THR A 32 93.858 10.646 -8.826 1.00 0.00 O ATOM 219 CB THR A 32 96.565 9.829 -7.967 1.00 0.00 C ATOM 220 OG1 THR A 32 96.597 8.988 -9.104 1.00 0.00 O ATOM 221 CG2 THR A 32 97.815 9.550 -7.164 1.00 0.00 C ATOM 0 H THR A 32 95.310 7.528 -7.106 1.00 0.00 H new ATOM 0 HA THR A 32 95.160 10.411 -6.448 1.00 0.00 H new ATOM 0 HB THR A 32 96.563 10.884 -8.241 1.00 0.00 H new ATOM 0 HG1 THR A 32 96.372 8.072 -8.840 1.00 0.00 H new ATOM 0 HG21 THR A 32 98.693 9.723 -7.786 1.00 0.00 H new ATOM 0 HG22 THR A 32 97.847 10.212 -6.299 1.00 0.00 H new ATOM 0 HG23 THR A 32 97.807 8.513 -6.828 1.00 0.00 H new ATOM 229 N GLY A 33 93.376 8.525 -8.241 1.00 0.00 N ATOM 230 CA GLY A 33 92.275 8.440 -9.156 1.00 0.00 C ATOM 231 C GLY A 33 92.788 8.444 -10.573 1.00 0.00 C ATOM 232 O GLY A 33 92.031 8.609 -11.528 1.00 0.00 O ATOM 0 H GLY A 33 93.546 7.682 -7.692 1.00 0.00 H new ATOM 0 HA2 GLY A 33 91.704 7.531 -8.969 1.00 0.00 H new ATOM 0 HA3 GLY A 33 91.597 9.280 -9.003 1.00 0.00 H new ATOM 236 N LEU A 34 94.098 8.239 -10.696 1.00 0.00 N ATOM 237 CA LEU A 34 94.753 8.205 -11.987 1.00 0.00 C ATOM 238 C LEU A 34 94.962 6.769 -12.406 1.00 0.00 C ATOM 239 O LEU A 34 95.537 6.483 -13.457 1.00 0.00 O ATOM 240 CB LEU A 34 96.081 8.943 -11.933 1.00 0.00 C ATOM 241 CG LEU A 34 95.960 10.339 -11.356 1.00 0.00 C ATOM 242 CD1 LEU A 34 97.313 10.858 -10.889 1.00 0.00 C ATOM 243 CD2 LEU A 34 95.344 11.289 -12.374 1.00 0.00 C ATOM 0 H LEU A 34 94.725 8.093 -9.905 1.00 0.00 H new ATOM 0 HA LEU A 34 94.121 8.704 -12.721 1.00 0.00 H new ATOM 0 HB2 LEU A 34 96.786 8.368 -11.333 1.00 0.00 H new ATOM 0 HB3 LEU A 34 96.496 9.006 -12.939 1.00 0.00 H new ATOM 0 HG LEU A 34 95.302 10.288 -10.489 1.00 0.00 H new ATOM 0 HD11 LEU A 34 97.196 11.861 -10.480 1.00 0.00 H new ATOM 0 HD12 LEU A 34 97.711 10.196 -10.120 1.00 0.00 H new ATOM 0 HD13 LEU A 34 98.002 10.888 -11.733 1.00 0.00 H new ATOM 0 HD21 LEU A 34 95.266 12.286 -11.940 1.00 0.00 H new ATOM 0 HD22 LEU A 34 95.974 11.328 -13.263 1.00 0.00 H new ATOM 0 HD23 LEU A 34 94.351 10.934 -12.649 1.00 0.00 H new ATOM 255 N TYR A 35 94.469 5.865 -11.566 1.00 0.00 N ATOM 256 CA TYR A 35 94.579 4.445 -11.833 1.00 0.00 C ATOM 257 C TYR A 35 93.190 3.880 -12.083 1.00 0.00 C ATOM 258 O TYR A 35 92.194 4.455 -11.636 1.00 0.00 O ATOM 259 CB TYR A 35 95.236 3.694 -10.669 1.00 0.00 C ATOM 260 CG TYR A 35 96.544 4.287 -10.193 1.00 0.00 C ATOM 261 CD1 TYR A 35 96.608 5.600 -9.781 1.00 0.00 C ATOM 262 CD2 TYR A 35 97.708 3.533 -10.155 1.00 0.00 C ATOM 263 CE1 TYR A 35 97.793 6.160 -9.348 1.00 0.00 C ATOM 264 CE2 TYR A 35 98.898 4.081 -9.722 1.00 0.00 C ATOM 265 CZ TYR A 35 98.935 5.395 -9.323 1.00 0.00 C ATOM 266 OH TYR A 35 100.119 5.948 -8.892 1.00 0.00 O ATOM 0 H TYR A 35 93.990 6.096 -10.696 1.00 0.00 H new ATOM 0 HA TYR A 35 95.211 4.312 -12.711 1.00 0.00 H new ATOM 0 HB2 TYR A 35 94.539 3.667 -9.832 1.00 0.00 H new ATOM 0 HB3 TYR A 35 95.410 2.662 -10.972 1.00 0.00 H new ATOM 0 HD1 TYR A 35 95.713 6.204 -9.797 1.00 0.00 H new ATOM 0 HD2 TYR A 35 97.682 2.500 -10.470 1.00 0.00 H new ATOM 0 HE1 TYR A 35 97.823 7.192 -9.031 1.00 0.00 H new ATOM 0 HE2 TYR A 35 99.795 3.480 -9.697 1.00 0.00 H new ATOM 0 HH TYR A 35 100.829 5.274 -8.935 1.00 0.00 H new ATOM 276 N PRO A 36 93.082 2.749 -12.780 1.00 0.00 N ATOM 277 CA PRO A 36 91.785 2.142 -13.036 1.00 0.00 C ATOM 278 C PRO A 36 91.205 1.522 -11.768 1.00 0.00 C ATOM 279 O PRO A 36 90.838 0.346 -11.764 1.00 0.00 O ATOM 280 CB PRO A 36 92.096 1.069 -14.082 1.00 0.00 C ATOM 281 CG PRO A 36 93.527 0.718 -13.855 1.00 0.00 C ATOM 282 CD PRO A 36 94.195 1.970 -13.352 1.00 0.00 C ATOM 0 HA PRO A 36 91.039 2.862 -13.373 1.00 0.00 H new ATOM 0 HB2 PRO A 36 91.451 0.199 -13.960 1.00 0.00 H new ATOM 0 HB3 PRO A 36 91.936 1.444 -15.093 1.00 0.00 H new ATOM 0 HG2 PRO A 36 93.619 -0.090 -13.129 1.00 0.00 H new ATOM 0 HG3 PRO A 36 93.994 0.372 -14.777 1.00 0.00 H new ATOM 0 HD2 PRO A 36 94.955 1.746 -12.603 1.00 0.00 H new ATOM 0 HD3 PRO A 36 94.691 2.511 -14.157 1.00 0.00 H new ATOM 290 N HIS A 37 91.164 2.313 -10.676 1.00 0.00 N ATOM 291 CA HIS A 37 90.670 1.851 -9.388 1.00 0.00 C ATOM 292 C HIS A 37 91.823 1.284 -8.607 1.00 0.00 C ATOM 293 O HIS A 37 92.961 1.302 -9.063 1.00 0.00 O ATOM 294 CB HIS A 37 89.574 0.788 -9.519 1.00 0.00 C ATOM 295 CG HIS A 37 88.588 1.060 -10.612 1.00 0.00 C ATOM 296 ND1 HIS A 37 88.030 2.231 -10.998 1.00 0.00 N flip ATOM 297 CD2 HIS A 37 88.124 0.051 -11.422 1.00 0.00 C flip ATOM 298 CE1 HIS A 37 87.209 1.947 -12.059 1.00 0.00 C flip ATOM 299 NE2 HIS A 37 87.299 0.627 -12.278 1.00 0.00 N flip ATOM 0 H HIS A 37 91.474 3.285 -10.675 1.00 0.00 H new ATOM 0 HA HIS A 37 90.226 2.705 -8.876 1.00 0.00 H new ATOM 0 HB2 HIS A 37 90.041 -0.180 -9.698 1.00 0.00 H new ATOM 0 HB3 HIS A 37 89.039 0.714 -8.572 1.00 0.00 H new ATOM 0 HD2 HIS A 37 88.381 -0.997 -11.369 1.00 0.00 H new ATOM 0 HE1 HIS A 37 86.606 2.651 -12.612 1.00 0.00 H new ATOM 0 HE2 HIS A 37 86.794 0.131 -13.012 1.00 0.00 H new ATOM 307 N HIS A 38 91.518 0.752 -7.453 1.00 0.00 N ATOM 308 CA HIS A 38 92.544 0.134 -6.620 1.00 0.00 C ATOM 309 C HIS A 38 92.112 -1.253 -6.170 1.00 0.00 C ATOM 310 O HIS A 38 91.081 -1.422 -5.516 1.00 0.00 O ATOM 311 CB HIS A 38 92.923 1.016 -5.427 1.00 0.00 C ATOM 312 CG HIS A 38 91.782 1.436 -4.557 1.00 0.00 C ATOM 313 ND1 HIS A 38 91.088 2.607 -4.723 1.00 0.00 N ATOM 314 CD2 HIS A 38 91.263 0.840 -3.459 1.00 0.00 C ATOM 315 CE1 HIS A 38 90.187 2.691 -3.733 1.00 0.00 C ATOM 316 NE2 HIS A 38 90.252 1.637 -2.928 1.00 0.00 N ATOM 0 H HIS A 38 90.577 0.728 -7.061 1.00 0.00 H new ATOM 0 HA HIS A 38 93.441 0.028 -7.231 1.00 0.00 H new ATOM 0 HB2 HIS A 38 93.647 0.479 -4.815 1.00 0.00 H new ATOM 0 HB3 HIS A 38 93.422 1.910 -5.801 1.00 0.00 H new ATOM 0 HD1 HIS A 38 91.231 3.291 -5.466 1.00 0.00 H new ATOM 0 HD2 HIS A 38 91.584 -0.109 -3.056 1.00 0.00 H new ATOM 0 HE1 HIS A 38 89.496 3.512 -3.607 1.00 0.00 H new ATOM 324 N ARG A 39 92.904 -2.248 -6.560 1.00 0.00 N ATOM 325 CA ARG A 39 92.623 -3.640 -6.237 1.00 0.00 C ATOM 326 C ARG A 39 92.380 -3.831 -4.749 1.00 0.00 C ATOM 327 O ARG A 39 91.619 -4.710 -4.357 1.00 0.00 O ATOM 328 CB ARG A 39 93.780 -4.530 -6.693 1.00 0.00 C ATOM 329 CG ARG A 39 95.117 -4.154 -6.076 1.00 0.00 C ATOM 330 CD ARG A 39 95.806 -5.355 -5.446 1.00 0.00 C ATOM 331 NE ARG A 39 97.261 -5.239 -5.499 1.00 0.00 N ATOM 332 CZ ARG A 39 98.094 -6.274 -5.429 1.00 0.00 C ATOM 333 NH1 ARG A 39 97.626 -7.509 -5.297 1.00 0.00 N ATOM 334 NH2 ARG A 39 99.405 -6.075 -5.488 1.00 0.00 N ATOM 0 H ARG A 39 93.754 -2.111 -7.106 1.00 0.00 H new ATOM 0 HA ARG A 39 91.714 -3.926 -6.766 1.00 0.00 H new ATOM 0 HB2 ARG A 39 93.552 -5.566 -6.441 1.00 0.00 H new ATOM 0 HB3 ARG A 39 93.862 -4.477 -7.779 1.00 0.00 H new ATOM 0 HG2 ARG A 39 95.763 -3.725 -6.842 1.00 0.00 H new ATOM 0 HG3 ARG A 39 94.965 -3.384 -5.320 1.00 0.00 H new ATOM 0 HD2 ARG A 39 95.487 -5.453 -4.408 1.00 0.00 H new ATOM 0 HD3 ARG A 39 95.495 -6.263 -5.962 1.00 0.00 H new ATOM 0 HE ARG A 39 97.663 -4.307 -5.596 1.00 0.00 H new ATOM 0 HH11 ARG A 39 96.620 -7.671 -5.248 1.00 0.00 H new ATOM 0 HH12 ARG A 39 98.272 -8.296 -5.244 1.00 0.00 H new ATOM 0 HH21 ARG A 39 99.773 -5.129 -5.587 1.00 0.00 H new ATOM 0 HH22 ARG A 39 100.044 -6.868 -5.434 1.00 0.00 H new ATOM 348 N SER A 40 93.029 -3.009 -3.923 1.00 0.00 N ATOM 349 CA SER A 40 92.878 -3.097 -2.472 1.00 0.00 C ATOM 350 C SER A 40 94.029 -2.405 -1.752 1.00 0.00 C ATOM 351 O SER A 40 95.037 -3.043 -1.449 1.00 0.00 O ATOM 352 CB SER A 40 92.815 -4.561 -2.009 1.00 0.00 C ATOM 353 OG SER A 40 93.085 -4.669 -0.621 1.00 0.00 O ATOM 0 H SER A 40 93.664 -2.275 -4.235 1.00 0.00 H new ATOM 0 HA SER A 40 91.943 -2.596 -2.222 1.00 0.00 H new ATOM 0 HB2 SER A 40 91.828 -4.972 -2.224 1.00 0.00 H new ATOM 0 HB3 SER A 40 93.536 -5.155 -2.570 1.00 0.00 H new ATOM 0 HG SER A 40 94.007 -4.389 -0.444 1.00 0.00 H new ATOM 359 N LEU A 41 93.870 -1.111 -1.449 1.00 0.00 N ATOM 360 CA LEU A 41 94.903 -0.363 -0.733 1.00 0.00 C ATOM 361 C LEU A 41 96.046 0.045 -1.657 1.00 0.00 C ATOM 362 O LEU A 41 96.708 1.056 -1.423 1.00 0.00 O ATOM 363 CB LEU A 41 95.437 -1.179 0.446 1.00 0.00 C ATOM 364 CG LEU A 41 94.369 -1.949 1.224 1.00 0.00 C ATOM 365 CD1 LEU A 41 94.967 -3.185 1.876 1.00 0.00 C ATOM 366 CD2 LEU A 41 93.727 -1.054 2.262 1.00 0.00 C ATOM 0 H LEU A 41 93.041 -0.566 -1.688 1.00 0.00 H new ATOM 0 HA LEU A 41 94.443 0.549 -0.352 1.00 0.00 H new ATOM 0 HB2 LEU A 41 96.178 -1.887 0.075 1.00 0.00 H new ATOM 0 HB3 LEU A 41 95.953 -0.507 1.132 1.00 0.00 H new ATOM 0 HG LEU A 41 93.599 -2.274 0.525 1.00 0.00 H new ATOM 0 HD11 LEU A 41 94.191 -3.719 2.425 1.00 0.00 H new ATOM 0 HD12 LEU A 41 95.382 -3.837 1.107 1.00 0.00 H new ATOM 0 HD13 LEU A 41 95.758 -2.887 2.564 1.00 0.00 H new ATOM 0 HD21 LEU A 41 92.969 -1.616 2.808 1.00 0.00 H new ATOM 0 HD22 LEU A 41 94.488 -0.700 2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 41 93.261 -0.201 1.769 1.00 0.00 H new ATOM 378 N SER A 42 96.269 -0.732 -2.719 1.00 0.00 N ATOM 379 CA SER A 42 97.325 -0.426 -3.679 1.00 0.00 C ATOM 380 C SER A 42 97.235 1.033 -4.120 1.00 0.00 C ATOM 381 O SER A 42 98.224 1.626 -4.554 1.00 0.00 O ATOM 382 CB SER A 42 97.219 -1.348 -4.896 1.00 0.00 C ATOM 383 OG SER A 42 98.492 -1.837 -5.280 1.00 0.00 O ATOM 0 H SER A 42 95.734 -1.573 -2.933 1.00 0.00 H new ATOM 0 HA SER A 42 98.289 -0.588 -3.197 1.00 0.00 H new ATOM 0 HB2 SER A 42 96.559 -2.185 -4.665 1.00 0.00 H new ATOM 0 HB3 SER A 42 96.768 -0.807 -5.728 1.00 0.00 H new ATOM 0 HG SER A 42 98.396 -2.425 -6.058 1.00 0.00 H new ATOM 389 N GLY A 43 96.040 1.603 -4.001 1.00 0.00 N ATOM 390 CA GLY A 43 95.825 2.976 -4.369 1.00 0.00 C ATOM 391 C GLY A 43 95.048 3.709 -3.310 1.00 0.00 C ATOM 392 O GLY A 43 95.623 4.299 -2.398 1.00 0.00 O ATOM 0 H GLY A 43 95.211 1.124 -3.650 1.00 0.00 H new ATOM 0 HA2 GLY A 43 96.785 3.468 -4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 43 95.286 3.021 -5.316 1.00 0.00 H new ATOM 396 N CYS A 44 93.732 3.642 -3.434 1.00 0.00 N ATOM 397 CA CYS A 44 92.816 4.295 -2.481 1.00 0.00 C ATOM 398 C CYS A 44 93.300 5.710 -2.111 1.00 0.00 C ATOM 399 O CYS A 44 94.307 5.864 -1.419 1.00 0.00 O ATOM 400 CB CYS A 44 92.682 3.453 -1.210 1.00 0.00 C ATOM 401 SG CYS A 44 91.039 3.551 -0.433 1.00 0.00 S ATOM 0 H CYS A 44 93.261 3.141 -4.187 1.00 0.00 H new ATOM 0 HA CYS A 44 91.844 4.380 -2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 44 92.898 2.412 -1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 44 93.434 3.777 -0.490 1.00 0.00 H new ATOM 406 N PRO A 45 92.595 6.766 -2.572 1.00 0.00 N ATOM 407 CA PRO A 45 92.953 8.166 -2.307 1.00 0.00 C ATOM 408 C PRO A 45 92.093 8.814 -1.229 1.00 0.00 C ATOM 409 O PRO A 45 92.254 9.992 -0.911 1.00 0.00 O ATOM 410 CB PRO A 45 92.570 8.786 -3.635 1.00 0.00 C ATOM 411 CG PRO A 45 91.261 8.132 -3.932 1.00 0.00 C ATOM 412 CD PRO A 45 91.384 6.707 -3.416 1.00 0.00 C ATOM 0 HA PRO A 45 93.982 8.281 -1.968 1.00 0.00 H new ATOM 0 HB2 PRO A 45 92.475 9.870 -3.565 1.00 0.00 H new ATOM 0 HB3 PRO A 45 93.311 8.580 -4.408 1.00 0.00 H new ATOM 0 HG2 PRO A 45 90.441 8.656 -3.441 1.00 0.00 H new ATOM 0 HG3 PRO A 45 91.052 8.144 -5.002 1.00 0.00 H new ATOM 0 HD2 PRO A 45 90.506 6.407 -2.843 1.00 0.00 H new ATOM 0 HD3 PRO A 45 91.493 5.990 -4.230 1.00 0.00 H new ATOM 420 N HIS A 46 91.139 8.057 -0.732 1.00 0.00 N ATOM 421 CA HIS A 46 90.194 8.556 0.247 1.00 0.00 C ATOM 422 C HIS A 46 90.864 8.958 1.568 1.00 0.00 C ATOM 423 O HIS A 46 91.087 10.141 1.819 1.00 0.00 O ATOM 424 CB HIS A 46 89.121 7.498 0.484 1.00 0.00 C ATOM 425 CG HIS A 46 88.559 6.868 -0.765 1.00 0.00 C ATOM 426 ND1 HIS A 46 88.517 5.559 -1.113 1.00 0.00 N flip ATOM 427 CD2 HIS A 46 87.903 7.604 -1.722 1.00 0.00 C flip ATOM 428 CE1 HIS A 46 87.823 5.478 -2.288 1.00 0.00 C flip ATOM 429 NE2 HIS A 46 87.473 6.725 -2.617 1.00 0.00 N flip ATOM 0 H HIS A 46 90.996 7.081 -0.993 1.00 0.00 H new ATOM 0 HA HIS A 46 89.743 9.465 -0.152 1.00 0.00 H new ATOM 0 HB2 HIS A 46 89.540 6.712 1.112 1.00 0.00 H new ATOM 0 HB3 HIS A 46 88.303 7.951 1.044 1.00 0.00 H new ATOM 0 HD1 HIS A 46 88.926 4.781 -0.596 1.00 0.00 H new ATOM 0 HD2 HIS A 46 87.766 8.675 -1.741 1.00 0.00 H new ATOM 0 HE1 HIS A 46 87.600 4.579 -2.844 1.00 0.00 H new ATOM 437 N LYS A 47 91.154 7.967 2.409 1.00 0.00 N ATOM 438 CA LYS A 47 91.783 8.182 3.717 1.00 0.00 C ATOM 439 C LYS A 47 90.980 9.131 4.615 1.00 0.00 C ATOM 440 O LYS A 47 91.509 10.129 5.104 1.00 0.00 O ATOM 441 CB LYS A 47 93.231 8.679 3.556 1.00 0.00 C ATOM 442 CG LYS A 47 93.369 10.129 3.111 1.00 0.00 C ATOM 443 CD LYS A 47 94.553 10.808 3.784 1.00 0.00 C ATOM 444 CE LYS A 47 94.922 12.107 3.084 1.00 0.00 C ATOM 445 NZ LYS A 47 95.743 12.996 3.954 1.00 0.00 N ATOM 0 H LYS A 47 90.960 6.987 2.204 1.00 0.00 H new ATOM 0 HA LYS A 47 91.797 7.214 4.217 1.00 0.00 H new ATOM 0 HB2 LYS A 47 93.749 8.556 4.507 1.00 0.00 H new ATOM 0 HB3 LYS A 47 93.739 8.043 2.831 1.00 0.00 H new ATOM 0 HG2 LYS A 47 93.492 10.168 2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 47 92.454 10.672 3.348 1.00 0.00 H new ATOM 0 HD2 LYS A 47 94.312 11.011 4.827 1.00 0.00 H new ATOM 0 HD3 LYS A 47 95.410 10.135 3.780 1.00 0.00 H new ATOM 0 HE2 LYS A 47 95.474 11.883 2.171 1.00 0.00 H new ATOM 0 HE3 LYS A 47 94.013 12.630 2.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 95.973 13.870 3.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 95.207 13.231 4.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 96.623 12.508 4.217 1.00 0.00 H new ATOM 459 N ASP A 48 89.714 8.792 4.874 1.00 0.00 N ATOM 460 CA ASP A 48 88.874 9.615 5.755 1.00 0.00 C ATOM 461 C ASP A 48 88.389 8.810 6.961 1.00 0.00 C ATOM 462 O ASP A 48 87.855 9.368 7.920 1.00 0.00 O ATOM 463 CB ASP A 48 87.681 10.195 4.993 1.00 0.00 C ATOM 464 CG ASP A 48 87.428 11.650 5.336 1.00 0.00 C ATOM 465 OD1 ASP A 48 88.241 12.506 4.932 1.00 0.00 O ATOM 466 OD2 ASP A 48 86.416 11.934 6.013 1.00 0.00 O ATOM 0 H ASP A 48 89.251 7.966 4.494 1.00 0.00 H new ATOM 0 HA ASP A 48 89.487 10.441 6.116 1.00 0.00 H new ATOM 0 HB2 ASP A 48 87.858 10.103 3.921 1.00 0.00 H new ATOM 0 HB3 ASP A 48 86.789 9.611 5.220 1.00 0.00 H new ATOM 471 N ARG A 49 88.598 7.500 6.907 1.00 0.00 N ATOM 472 CA ARG A 49 88.212 6.592 7.989 1.00 0.00 C ATOM 473 C ARG A 49 86.787 6.827 8.517 1.00 0.00 C ATOM 474 O ARG A 49 86.571 6.872 9.727 1.00 0.00 O ATOM 475 CB ARG A 49 89.206 6.697 9.145 1.00 0.00 C ATOM 476 CG ARG A 49 88.984 5.658 10.233 1.00 0.00 C ATOM 477 CD ARG A 49 89.318 6.216 11.606 1.00 0.00 C ATOM 478 NE ARG A 49 88.331 7.196 12.049 1.00 0.00 N ATOM 479 CZ ARG A 49 88.626 8.294 12.743 1.00 0.00 C ATOM 480 NH1 ARG A 49 89.880 8.556 13.094 1.00 0.00 N ATOM 481 NH2 ARG A 49 87.660 9.134 13.091 1.00 0.00 N ATOM 0 H ARG A 49 89.039 7.034 6.114 1.00 0.00 H new ATOM 0 HA ARG A 49 88.227 5.590 7.559 1.00 0.00 H new ATOM 0 HB2 ARG A 49 90.218 6.591 8.754 1.00 0.00 H new ATOM 0 HB3 ARG A 49 89.136 7.692 9.584 1.00 0.00 H new ATOM 0 HG2 ARG A 49 87.946 5.326 10.216 1.00 0.00 H new ATOM 0 HG3 ARG A 49 89.602 4.782 10.034 1.00 0.00 H new ATOM 0 HD2 ARG A 49 89.369 5.400 12.327 1.00 0.00 H new ATOM 0 HD3 ARG A 49 90.304 6.680 11.580 1.00 0.00 H new ATOM 0 HE ARG A 49 87.353 7.029 11.812 1.00 0.00 H new ATOM 0 HH11 ARG A 49 90.628 7.914 12.832 1.00 0.00 H new ATOM 0 HH12 ARG A 49 90.095 9.400 13.625 1.00 0.00 H new ATOM 0 HH21 ARG A 49 86.694 8.938 12.827 1.00 0.00 H new ATOM 0 HH22 ARG A 49 87.883 9.976 13.622 1.00 0.00 H new ATOM 495 N VAL A 50 85.813 6.934 7.614 1.00 0.00 N ATOM 496 CA VAL A 50 84.409 7.115 8.015 1.00 0.00 C ATOM 497 C VAL A 50 83.466 6.712 6.880 1.00 0.00 C ATOM 498 O VAL A 50 82.631 5.822 7.044 1.00 0.00 O ATOM 499 CB VAL A 50 84.073 8.559 8.468 1.00 0.00 C ATOM 500 CG1 VAL A 50 82.668 8.615 9.045 1.00 0.00 C ATOM 501 CG2 VAL A 50 85.082 9.068 9.485 1.00 0.00 C ATOM 0 H VAL A 50 85.963 6.899 6.606 1.00 0.00 H new ATOM 0 HA VAL A 50 84.264 6.464 8.877 1.00 0.00 H new ATOM 0 HB VAL A 50 84.124 9.207 7.593 1.00 0.00 H new ATOM 0 HG11 VAL A 50 82.444 9.634 9.359 1.00 0.00 H new ATOM 0 HG12 VAL A 50 81.950 8.303 8.286 1.00 0.00 H new ATOM 0 HG13 VAL A 50 82.601 7.947 9.904 1.00 0.00 H new ATOM 0 HG21 VAL A 50 84.818 10.083 9.782 1.00 0.00 H new ATOM 0 HG22 VAL A 50 85.074 8.420 10.361 1.00 0.00 H new ATOM 0 HG23 VAL A 50 86.078 9.067 9.042 1.00 0.00 H new ATOM 511 N PRO A 51 83.603 7.344 5.700 1.00 0.00 N ATOM 512 CA PRO A 51 82.797 7.054 4.526 1.00 0.00 C ATOM 513 C PRO A 51 83.540 6.099 3.600 1.00 0.00 C ATOM 514 O PRO A 51 84.593 5.589 3.976 1.00 0.00 O ATOM 515 CB PRO A 51 82.665 8.447 3.882 1.00 0.00 C ATOM 516 CG PRO A 51 83.778 9.280 4.457 1.00 0.00 C ATOM 517 CD PRO A 51 84.571 8.388 5.378 1.00 0.00 C ATOM 0 HA PRO A 51 81.841 6.577 4.744 1.00 0.00 H new ATOM 0 HB2 PRO A 51 82.746 8.384 2.797 1.00 0.00 H new ATOM 0 HB3 PRO A 51 81.693 8.888 4.104 1.00 0.00 H new ATOM 0 HG2 PRO A 51 84.412 9.675 3.664 1.00 0.00 H new ATOM 0 HG3 PRO A 51 83.377 10.136 5.001 1.00 0.00 H new ATOM 0 HD2 PRO A 51 85.459 7.985 4.890 1.00 0.00 H new ATOM 0 HD3 PRO A 51 84.909 8.919 6.268 1.00 0.00 H new ATOM 525 N PRO A 52 83.033 5.833 2.379 1.00 0.00 N ATOM 526 CA PRO A 52 83.726 4.940 1.446 1.00 0.00 C ATOM 527 C PRO A 52 85.149 5.431 1.183 1.00 0.00 C ATOM 528 O PRO A 52 85.409 6.080 0.171 1.00 0.00 O ATOM 529 CB PRO A 52 82.882 5.014 0.164 1.00 0.00 C ATOM 530 CG PRO A 52 82.012 6.215 0.329 1.00 0.00 C ATOM 531 CD PRO A 52 81.786 6.363 1.806 1.00 0.00 C ATOM 0 HA PRO A 52 83.820 3.924 1.830 1.00 0.00 H new ATOM 0 HB2 PRO A 52 83.515 5.106 -0.718 1.00 0.00 H new ATOM 0 HB3 PRO A 52 82.285 4.111 0.035 1.00 0.00 H new ATOM 0 HG2 PRO A 52 82.491 7.103 -0.083 1.00 0.00 H new ATOM 0 HG3 PRO A 52 81.067 6.088 -0.199 1.00 0.00 H new ATOM 0 HD2 PRO A 52 81.621 7.403 2.088 1.00 0.00 H new ATOM 0 HD3 PRO A 52 80.915 5.800 2.141 1.00 0.00 H new ATOM 539 N GLU A 53 86.062 5.139 2.115 1.00 0.00 N ATOM 540 CA GLU A 53 87.437 5.570 2.007 1.00 0.00 C ATOM 541 C GLU A 53 88.415 4.386 2.088 1.00 0.00 C ATOM 542 O GLU A 53 88.518 3.594 1.158 1.00 0.00 O ATOM 543 CB GLU A 53 87.757 6.604 3.103 1.00 0.00 C ATOM 544 CG GLU A 53 87.141 7.993 2.917 1.00 0.00 C ATOM 545 CD GLU A 53 86.039 8.066 1.874 1.00 0.00 C ATOM 546 OE1 GLU A 53 86.357 8.267 0.683 1.00 0.00 O ATOM 547 OE2 GLU A 53 84.860 7.933 2.250 1.00 0.00 O ATOM 0 H GLU A 53 85.859 4.600 2.957 1.00 0.00 H new ATOM 0 HA GLU A 53 87.563 6.033 1.028 1.00 0.00 H new ATOM 0 HB2 GLU A 53 87.421 6.205 4.060 1.00 0.00 H new ATOM 0 HB3 GLU A 53 88.840 6.714 3.166 1.00 0.00 H new ATOM 0 HG2 GLU A 53 86.740 8.328 3.873 1.00 0.00 H new ATOM 0 HG3 GLU A 53 87.931 8.691 2.640 1.00 0.00 H new ATOM 554 N ILE A 54 89.127 4.270 3.206 1.00 0.00 N ATOM 555 CA ILE A 54 90.086 3.183 3.414 1.00 0.00 C ATOM 556 C ILE A 54 90.018 2.685 4.853 1.00 0.00 C ATOM 557 O ILE A 54 90.911 1.974 5.316 1.00 0.00 O ATOM 558 CB ILE A 54 91.555 3.597 3.117 1.00 0.00 C ATOM 559 CG1 ILE A 54 91.632 5.010 2.537 1.00 0.00 C ATOM 560 CG2 ILE A 54 92.221 2.598 2.181 1.00 0.00 C ATOM 561 CD1 ILE A 54 93.044 5.458 2.230 1.00 0.00 C ATOM 0 H ILE A 54 89.058 4.920 3.989 1.00 0.00 H new ATOM 0 HA ILE A 54 89.804 2.399 2.711 1.00 0.00 H new ATOM 0 HB ILE A 54 92.094 3.595 4.064 1.00 0.00 H new ATOM 0 HG12 ILE A 54 91.039 5.053 1.624 1.00 0.00 H new ATOM 0 HG13 ILE A 54 91.182 5.709 3.242 1.00 0.00 H new ATOM 0 HG21 ILE A 54 93.248 2.909 1.988 1.00 0.00 H new ATOM 0 HG22 ILE A 54 92.222 1.611 2.643 1.00 0.00 H new ATOM 0 HG23 ILE A 54 91.671 2.558 1.241 1.00 0.00 H new ATOM 0 HD11 ILE A 54 93.024 6.468 1.822 1.00 0.00 H new ATOM 0 HD12 ILE A 54 93.636 5.448 3.145 1.00 0.00 H new ATOM 0 HD13 ILE A 54 93.490 4.781 1.502 1.00 0.00 H new ATOM 573 N LEU A 55 88.970 3.093 5.569 1.00 0.00 N ATOM 574 CA LEU A 55 88.798 2.702 6.969 1.00 0.00 C ATOM 575 C LEU A 55 89.041 1.213 7.155 1.00 0.00 C ATOM 576 O LEU A 55 89.579 0.774 8.169 1.00 0.00 O ATOM 577 CB LEU A 55 87.392 3.059 7.456 1.00 0.00 C ATOM 578 CG LEU A 55 86.249 2.461 6.629 1.00 0.00 C ATOM 579 CD1 LEU A 55 85.471 1.441 7.449 1.00 0.00 C ATOM 580 CD2 LEU A 55 85.322 3.558 6.121 1.00 0.00 C ATOM 0 H LEU A 55 88.229 3.692 5.204 1.00 0.00 H new ATOM 0 HA LEU A 55 89.532 3.250 7.559 1.00 0.00 H new ATOM 0 HB2 LEU A 55 87.286 2.726 8.489 1.00 0.00 H new ATOM 0 HB3 LEU A 55 87.289 4.144 7.459 1.00 0.00 H new ATOM 0 HG LEU A 55 86.681 1.952 5.768 1.00 0.00 H new ATOM 0 HD11 LEU A 55 84.664 1.028 6.844 1.00 0.00 H new ATOM 0 HD12 LEU A 55 86.139 0.638 7.760 1.00 0.00 H new ATOM 0 HD13 LEU A 55 85.052 1.926 8.331 1.00 0.00 H new ATOM 0 HD21 LEU A 55 84.517 3.112 5.536 1.00 0.00 H new ATOM 0 HD22 LEU A 55 84.899 4.098 6.968 1.00 0.00 H new ATOM 0 HD23 LEU A 55 85.886 4.250 5.495 1.00 0.00 H new ATOM 592 N ALA A 56 88.644 0.451 6.159 1.00 0.00 N ATOM 593 CA ALA A 56 88.803 -0.988 6.177 1.00 0.00 C ATOM 594 C ALA A 56 90.128 -1.405 5.549 1.00 0.00 C ATOM 595 O ALA A 56 90.180 -2.345 4.754 1.00 0.00 O ATOM 596 CB ALA A 56 87.640 -1.660 5.466 1.00 0.00 C ATOM 0 H ALA A 56 88.202 0.811 5.313 1.00 0.00 H new ATOM 0 HA ALA A 56 88.810 -1.312 7.218 1.00 0.00 H new ATOM 0 HB1 ALA A 56 87.775 -2.741 5.489 1.00 0.00 H new ATOM 0 HB2 ALA A 56 86.708 -1.400 5.968 1.00 0.00 H new ATOM 0 HB3 ALA A 56 87.601 -1.321 4.431 1.00 0.00 H new ATOM 602 N MET A 57 91.196 -0.704 5.911 1.00 0.00 N ATOM 603 CA MET A 57 92.519 -1.007 5.382 1.00 0.00 C ATOM 604 C MET A 57 92.977 -2.385 5.846 1.00 0.00 C ATOM 605 O MET A 57 92.975 -3.346 5.077 1.00 0.00 O ATOM 606 CB MET A 57 93.528 0.056 5.828 1.00 0.00 C ATOM 607 CG MET A 57 93.849 1.090 4.760 1.00 0.00 C ATOM 608 SD MET A 57 95.473 1.836 4.989 1.00 0.00 S ATOM 609 CE MET A 57 95.602 2.828 3.504 1.00 0.00 C ATOM 0 H MET A 57 91.171 0.076 6.567 1.00 0.00 H new ATOM 0 HA MET A 57 92.461 -1.005 4.294 1.00 0.00 H new ATOM 0 HB2 MET A 57 93.137 0.567 6.708 1.00 0.00 H new ATOM 0 HB3 MET A 57 94.451 -0.438 6.130 1.00 0.00 H new ATOM 0 HG2 MET A 57 93.804 0.619 3.778 1.00 0.00 H new ATOM 0 HG3 MET A 57 93.089 1.871 4.774 1.00 0.00 H new ATOM 0 HE1 MET A 57 96.565 3.339 3.490 1.00 0.00 H new ATOM 0 HE2 MET A 57 95.521 2.184 2.628 1.00 0.00 H new ATOM 0 HE3 MET A 57 94.799 3.565 3.488 1.00 0.00 H new ATOM 619 N HIS A 58 93.364 -2.469 7.112 1.00 0.00 N ATOM 620 CA HIS A 58 93.825 -3.721 7.699 1.00 0.00 C ATOM 621 C HIS A 58 94.032 -3.555 9.199 1.00 0.00 C ATOM 622 O HIS A 58 93.293 -4.120 10.006 1.00 0.00 O ATOM 623 CB HIS A 58 95.125 -4.176 7.033 1.00 0.00 C ATOM 624 CG HIS A 58 95.341 -5.658 7.083 1.00 0.00 C ATOM 625 ND1 HIS A 58 96.548 -6.194 7.459 1.00 0.00 N ATOM 626 CD2 HIS A 58 94.479 -6.665 6.795 1.00 0.00 C ATOM 627 CE1 HIS A 58 96.398 -7.505 7.393 1.00 0.00 C ATOM 628 NE2 HIS A 58 95.161 -7.838 6.995 1.00 0.00 N ATOM 0 H HIS A 58 93.368 -1.679 7.757 1.00 0.00 H new ATOM 0 HA HIS A 58 93.064 -4.483 7.532 1.00 0.00 H new ATOM 0 HB2 HIS A 58 95.122 -3.853 5.992 1.00 0.00 H new ATOM 0 HB3 HIS A 58 95.965 -3.679 7.518 1.00 0.00 H new ATOM 0 HD2 HIS A 58 93.454 -6.563 6.471 1.00 0.00 H new ATOM 0 HE1 HIS A 58 97.173 -8.219 7.630 1.00 0.00 H new ATOM 0 HE2 HIS A 58 94.797 -8.782 6.866 1.00 0.00 H new ATOM 636 N GLU A 59 95.041 -2.771 9.567 1.00 0.00 N ATOM 637 CA GLU A 59 95.345 -2.524 10.972 1.00 0.00 C ATOM 638 C GLU A 59 95.278 -1.032 11.300 1.00 0.00 C ATOM 639 O GLU A 59 94.992 -0.650 12.436 1.00 0.00 O ATOM 640 CB GLU A 59 96.731 -3.075 11.316 1.00 0.00 C ATOM 641 CG GLU A 59 96.720 -4.073 12.462 1.00 0.00 C ATOM 642 CD GLU A 59 96.378 -3.429 13.791 1.00 0.00 C ATOM 643 OE1 GLU A 59 95.275 -2.855 13.905 1.00 0.00 O ATOM 644 OE2 GLU A 59 97.213 -3.499 14.719 1.00 0.00 O ATOM 0 H GLU A 59 95.662 -2.296 8.912 1.00 0.00 H new ATOM 0 HA GLU A 59 94.595 -3.037 11.574 1.00 0.00 H new ATOM 0 HB2 GLU A 59 97.152 -3.554 10.432 1.00 0.00 H new ATOM 0 HB3 GLU A 59 97.389 -2.245 11.574 1.00 0.00 H new ATOM 0 HG2 GLU A 59 95.997 -4.860 12.247 1.00 0.00 H new ATOM 0 HG3 GLU A 59 97.698 -4.549 12.534 1.00 0.00 H new ATOM 651 N ASN A 60 95.546 -0.190 10.303 1.00 0.00 N ATOM 652 CA ASN A 60 95.519 1.256 10.496 1.00 0.00 C ATOM 653 C ASN A 60 94.201 1.855 10.014 1.00 0.00 C ATOM 654 O ASN A 60 93.254 1.134 9.700 1.00 0.00 O ATOM 655 CB ASN A 60 96.690 1.912 9.759 1.00 0.00 C ATOM 656 CG ASN A 60 97.393 2.957 10.604 1.00 0.00 C ATOM 657 OD1 ASN A 60 96.769 3.894 11.099 1.00 0.00 O ATOM 658 ND2 ASN A 60 98.702 2.798 10.771 1.00 0.00 N ATOM 0 H ASN A 60 95.784 -0.485 9.356 1.00 0.00 H new ATOM 0 HA ASN A 60 95.612 1.451 11.564 1.00 0.00 H new ATOM 0 HB2 ASN A 60 97.406 1.145 9.465 1.00 0.00 H new ATOM 0 HB3 ASN A 60 96.325 2.375 8.842 1.00 0.00 H new ATOM 0 HD21 ASN A 60 99.230 3.469 11.329 1.00 0.00 H new ATOM 0 HD22 ASN A 60 99.178 2.005 10.341 1.00 0.00 H new ATOM 665 N VAL A 61 94.153 3.183 9.960 1.00 0.00 N ATOM 666 CA VAL A 61 92.960 3.898 9.517 1.00 0.00 C ATOM 667 C VAL A 61 93.341 5.098 8.657 1.00 0.00 C ATOM 668 O VAL A 61 94.437 5.638 8.799 1.00 0.00 O ATOM 669 CB VAL A 61 92.126 4.387 10.715 1.00 0.00 C ATOM 670 CG1 VAL A 61 91.356 3.234 11.339 1.00 0.00 C ATOM 671 CG2 VAL A 61 93.017 5.064 11.746 1.00 0.00 C ATOM 0 H VAL A 61 94.932 3.789 10.219 1.00 0.00 H new ATOM 0 HA VAL A 61 92.364 3.200 8.929 1.00 0.00 H new ATOM 0 HB VAL A 61 91.404 5.120 10.355 1.00 0.00 H new ATOM 0 HG11 VAL A 61 90.773 3.601 12.184 1.00 0.00 H new ATOM 0 HG12 VAL A 61 90.686 2.800 10.597 1.00 0.00 H new ATOM 0 HG13 VAL A 61 92.056 2.473 11.684 1.00 0.00 H new ATOM 0 HG21 VAL A 61 92.410 5.403 12.585 1.00 0.00 H new ATOM 0 HG22 VAL A 61 93.765 4.355 12.102 1.00 0.00 H new ATOM 0 HG23 VAL A 61 93.516 5.919 11.290 1.00 0.00 H new ATOM 681 N LEU A 62 92.432 5.509 7.763 1.00 0.00 N ATOM 682 CA LEU A 62 92.676 6.650 6.873 1.00 0.00 C ATOM 683 C LEU A 62 94.147 6.745 6.464 1.00 0.00 C ATOM 684 O LEU A 62 94.928 7.474 7.075 1.00 0.00 O ATOM 685 CB LEU A 62 92.226 7.963 7.528 1.00 0.00 C ATOM 686 CG LEU A 62 93.029 8.395 8.763 1.00 0.00 C ATOM 687 CD1 LEU A 62 93.744 9.717 8.509 1.00 0.00 C ATOM 688 CD2 LEU A 62 92.121 8.504 9.981 1.00 0.00 C ATOM 0 H LEU A 62 91.521 5.068 7.637 1.00 0.00 H new ATOM 0 HA LEU A 62 92.085 6.485 5.972 1.00 0.00 H new ATOM 0 HB2 LEU A 62 92.282 8.758 6.784 1.00 0.00 H new ATOM 0 HB3 LEU A 62 91.178 7.866 7.813 1.00 0.00 H new ATOM 0 HG LEU A 62 93.783 7.633 8.962 1.00 0.00 H new ATOM 0 HD11 LEU A 62 94.306 10.003 9.398 1.00 0.00 H new ATOM 0 HD12 LEU A 62 94.428 9.605 7.667 1.00 0.00 H new ATOM 0 HD13 LEU A 62 93.010 10.490 8.280 1.00 0.00 H new ATOM 0 HD21 LEU A 62 92.708 8.811 10.846 1.00 0.00 H new ATOM 0 HD22 LEU A 62 91.343 9.243 9.790 1.00 0.00 H new ATOM 0 HD23 LEU A 62 91.661 7.536 10.180 1.00 0.00 H new ATOM 700 N LYS A 63 94.516 5.995 5.431 1.00 0.00 N ATOM 701 CA LYS A 63 95.891 5.983 4.940 1.00 0.00 C ATOM 702 C LYS A 63 96.826 5.361 5.972 1.00 0.00 C ATOM 703 O LYS A 63 96.321 4.790 6.961 1.00 0.00 O ATOM 704 CB LYS A 63 96.358 7.403 4.601 1.00 0.00 C ATOM 705 CG LYS A 63 96.775 7.571 3.149 1.00 0.00 C ATOM 706 CD LYS A 63 98.250 7.919 3.026 1.00 0.00 C ATOM 707 CE LYS A 63 98.710 7.899 1.577 1.00 0.00 C ATOM 708 NZ LYS A 63 100.125 7.451 1.451 1.00 0.00 N ATOM 709 OXT LYS A 63 98.058 5.451 5.783 1.00 0.00 O ATOM 0 H LYS A 63 93.881 5.386 4.916 1.00 0.00 H new ATOM 0 HA LYS A 63 95.919 5.379 4.033 1.00 0.00 H new ATOM 0 HB2 LYS A 63 95.554 8.105 4.824 1.00 0.00 H new ATOM 0 HB3 LYS A 63 97.198 7.665 5.245 1.00 0.00 H new ATOM 0 HG2 LYS A 63 96.571 6.650 2.603 1.00 0.00 H new ATOM 0 HG3 LYS A 63 96.176 8.355 2.686 1.00 0.00 H new ATOM 0 HD2 LYS A 63 98.428 8.907 3.451 1.00 0.00 H new ATOM 0 HD3 LYS A 63 98.841 7.211 3.606 1.00 0.00 H new ATOM 0 HE2 LYS A 63 98.066 7.235 1.001 1.00 0.00 H new ATOM 0 HE3 LYS A 63 98.605 8.896 1.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 100.401 7.451 0.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 100.743 8.099 1.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 100.220 6.490 1.836 1.00 0.00 H new TER 723 LYS A 63 HETATM 724 ZN ZN A 64 89.788 1.680 -0.966 1.00 0.00 ZN