USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 326 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0862 (180deg=0) USER MOD Single : A 2 SER OG : rot 8:sc= 0.833 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= -0.466 (180deg=-0.614) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -155:sc= 1.03 (180deg=0.669) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0732 X(o=-0.073,f=-0.19) USER MOD Single : A 36 THR OG1 : rot 9:sc= 0.905 USER MOD Single : A 39 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00756) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -57:sc= 0.119 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.752 -19.989 9.605 1.00 0.00 N ATOM 2 CA GLY A 1 9.482 -20.385 10.184 1.00 0.00 C ATOM 3 C GLY A 1 8.300 -19.758 9.472 1.00 0.00 C ATOM 4 O GLY A 1 8.458 -19.135 8.422 1.00 0.00 O ATOM 0 H1 GLY A 1 11.349 -20.830 9.471 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.587 -19.531 8.686 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.231 -19.322 10.243 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.391 -21.471 10.146 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.461 -20.100 11.236 1.00 0.00 H new ATOM 8 N SER A 2 7.111 -19.926 10.042 1.00 0.00 N ATOM 9 CA SER A 2 5.896 -19.377 9.451 1.00 0.00 C ATOM 10 C SER A 2 4.798 -19.235 10.501 1.00 0.00 C ATOM 11 O SER A 2 4.820 -19.905 11.533 1.00 0.00 O ATOM 12 CB SER A 2 5.411 -20.269 8.307 1.00 0.00 C ATOM 13 OG SER A 2 6.288 -20.196 7.196 1.00 0.00 O ATOM 0 H SER A 2 6.963 -20.438 10.912 1.00 0.00 H new ATOM 0 HA SER A 2 6.128 -18.388 9.057 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.340 -21.301 8.651 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.409 -19.965 8.004 1.00 0.00 H new ATOM 0 HG SER A 2 7.090 -19.690 7.445 1.00 0.00 H new ATOM 19 N SER A 3 3.837 -18.357 10.229 1.00 0.00 N ATOM 20 CA SER A 3 2.732 -18.123 11.150 1.00 0.00 C ATOM 21 C SER A 3 1.657 -17.257 10.501 1.00 0.00 C ATOM 22 O SER A 3 1.949 -16.200 9.943 1.00 0.00 O ATOM 23 CB SER A 3 3.239 -17.453 12.429 1.00 0.00 C ATOM 24 OG SER A 3 2.164 -17.112 13.287 1.00 0.00 O ATOM 0 H SER A 3 3.802 -17.796 9.378 1.00 0.00 H new ATOM 0 HA SER A 3 2.293 -19.088 11.403 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.924 -18.124 12.948 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.804 -16.556 12.174 1.00 0.00 H new ATOM 0 HG SER A 3 2.515 -16.687 14.098 1.00 0.00 H new ATOM 30 N GLY A 4 0.411 -17.714 10.578 1.00 0.00 N ATOM 31 CA GLY A 4 -0.690 -16.970 9.994 1.00 0.00 C ATOM 32 C GLY A 4 -1.388 -17.738 8.889 1.00 0.00 C ATOM 33 O GLY A 4 -0.749 -18.189 7.939 1.00 0.00 O ATOM 0 H GLY A 4 0.144 -18.586 11.034 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.412 -16.724 10.773 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.316 -16.026 9.596 1.00 0.00 H new ATOM 37 N SER A 5 -2.702 -17.889 9.015 1.00 0.00 N ATOM 38 CA SER A 5 -3.487 -18.614 8.022 1.00 0.00 C ATOM 39 C SER A 5 -3.966 -17.675 6.918 1.00 0.00 C ATOM 40 O SER A 5 -5.110 -17.758 6.471 1.00 0.00 O ATOM 41 CB SER A 5 -4.686 -19.293 8.686 1.00 0.00 C ATOM 42 OG SER A 5 -4.305 -20.509 9.305 1.00 0.00 O ATOM 0 H SER A 5 -3.246 -17.519 9.795 1.00 0.00 H new ATOM 0 HA SER A 5 -2.849 -19.376 7.575 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.121 -18.624 9.428 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.457 -19.487 7.940 1.00 0.00 H new ATOM 0 HG SER A 5 -5.089 -20.923 9.724 1.00 0.00 H new ATOM 48 N SER A 6 -3.082 -16.783 6.484 1.00 0.00 N ATOM 49 CA SER A 6 -3.414 -15.826 5.435 1.00 0.00 C ATOM 50 C SER A 6 -4.360 -16.448 4.412 1.00 0.00 C ATOM 51 O SER A 6 -3.953 -17.274 3.597 1.00 0.00 O ATOM 52 CB SER A 6 -2.143 -15.336 4.740 1.00 0.00 C ATOM 53 OG SER A 6 -2.391 -14.158 3.994 1.00 0.00 O ATOM 0 H SER A 6 -2.130 -16.703 6.842 1.00 0.00 H new ATOM 0 HA SER A 6 -3.915 -14.976 5.898 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.370 -15.143 5.484 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.763 -16.115 4.079 1.00 0.00 H new ATOM 0 HG SER A 6 -1.562 -13.864 3.561 1.00 0.00 H new ATOM 59 N GLY A 7 -5.625 -16.043 4.461 1.00 0.00 N ATOM 60 CA GLY A 7 -6.609 -16.569 3.534 1.00 0.00 C ATOM 61 C GLY A 7 -6.316 -16.187 2.097 1.00 0.00 C ATOM 62 O GLY A 7 -5.155 -16.104 1.695 1.00 0.00 O ATOM 0 H GLY A 7 -5.986 -15.360 5.127 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.639 -17.655 3.619 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.597 -16.200 3.810 1.00 0.00 H new ATOM 66 N SER A 8 -7.369 -15.955 1.321 1.00 0.00 N ATOM 67 CA SER A 8 -7.219 -15.584 -0.082 1.00 0.00 C ATOM 68 C SER A 8 -8.195 -14.474 -0.458 1.00 0.00 C ATOM 69 O SER A 8 -9.267 -14.348 0.133 1.00 0.00 O ATOM 70 CB SER A 8 -7.443 -16.802 -0.980 1.00 0.00 C ATOM 71 OG SER A 8 -8.675 -17.436 -0.681 1.00 0.00 O ATOM 0 H SER A 8 -8.336 -16.017 1.639 1.00 0.00 H new ATOM 0 HA SER A 8 -6.204 -15.216 -0.228 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.433 -16.494 -2.025 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.625 -17.510 -0.849 1.00 0.00 H new ATOM 0 HG SER A 8 -8.796 -18.210 -1.269 1.00 0.00 H new ATOM 77 N GLY A 9 -7.815 -13.670 -1.447 1.00 0.00 N ATOM 78 CA GLY A 9 -8.667 -12.580 -1.886 1.00 0.00 C ATOM 79 C GLY A 9 -7.912 -11.543 -2.692 1.00 0.00 C ATOM 80 O GLY A 9 -7.436 -10.549 -2.144 1.00 0.00 O ATOM 0 H GLY A 9 -6.933 -13.754 -1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.483 -12.980 -2.488 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.118 -12.102 -1.016 1.00 0.00 H new ATOM 84 N GLU A 10 -7.800 -11.775 -3.996 1.00 0.00 N ATOM 85 CA GLU A 10 -7.095 -10.852 -4.878 1.00 0.00 C ATOM 86 C GLU A 10 -7.956 -9.632 -5.191 1.00 0.00 C ATOM 87 O GLU A 10 -9.155 -9.753 -5.446 1.00 0.00 O ATOM 88 CB GLU A 10 -6.697 -11.557 -6.177 1.00 0.00 C ATOM 89 CG GLU A 10 -5.873 -10.689 -7.112 1.00 0.00 C ATOM 90 CD GLU A 10 -4.777 -9.930 -6.390 1.00 0.00 C ATOM 91 OE1 GLU A 10 -4.244 -10.461 -5.393 1.00 0.00 O ATOM 92 OE2 GLU A 10 -4.451 -8.804 -6.822 1.00 0.00 O ATOM 0 H GLU A 10 -8.188 -12.594 -4.465 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.194 -10.516 -4.364 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.129 -12.455 -5.934 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.599 -11.881 -6.696 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.427 -11.315 -7.885 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.529 -9.980 -7.616 1.00 0.00 H new ATOM 99 N LYS A 11 -7.337 -8.457 -5.169 1.00 0.00 N ATOM 100 CA LYS A 11 -8.045 -7.214 -5.451 1.00 0.00 C ATOM 101 C LYS A 11 -7.984 -6.878 -6.938 1.00 0.00 C ATOM 102 O LYS A 11 -7.084 -7.307 -7.660 1.00 0.00 O ATOM 103 CB LYS A 11 -7.447 -6.066 -4.634 1.00 0.00 C ATOM 104 CG LYS A 11 -7.773 -6.140 -3.153 1.00 0.00 C ATOM 105 CD LYS A 11 -7.777 -4.762 -2.513 1.00 0.00 C ATOM 106 CE LYS A 11 -7.783 -4.852 -0.994 1.00 0.00 C ATOM 107 NZ LYS A 11 -7.393 -3.563 -0.360 1.00 0.00 N ATOM 0 H LYS A 11 -6.346 -8.339 -4.959 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.089 -7.348 -5.169 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.364 -6.067 -4.760 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.813 -5.119 -5.031 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.748 -6.608 -3.017 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.042 -6.774 -2.650 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.900 -4.205 -2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.652 -4.206 -2.849 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.777 -5.139 -0.651 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.097 -5.636 -0.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.507 -3.635 0.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.400 -3.352 -0.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.999 -2.800 -0.723 1.00 0.00 H new ATOM 121 N PRO A 12 -8.964 -6.092 -7.409 1.00 0.00 N ATOM 122 CA PRO A 12 -9.043 -5.680 -8.813 1.00 0.00 C ATOM 123 C PRO A 12 -7.939 -4.699 -9.192 1.00 0.00 C ATOM 124 O PRO A 12 -7.256 -4.877 -10.201 1.00 0.00 O ATOM 125 CB PRO A 12 -10.414 -5.007 -8.909 1.00 0.00 C ATOM 126 CG PRO A 12 -10.703 -4.537 -7.525 1.00 0.00 C ATOM 127 CD PRO A 12 -10.070 -5.544 -6.605 1.00 0.00 C ATOM 0 HA PRO A 12 -8.919 -6.523 -9.493 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.399 -4.176 -9.614 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.175 -5.706 -9.257 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.291 -3.542 -7.357 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.777 -4.471 -7.352 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.708 -5.079 -5.688 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.777 -6.320 -6.311 1.00 0.00 H new ATOM 135 N TYR A 13 -7.771 -3.662 -8.378 1.00 0.00 N ATOM 136 CA TYR A 13 -6.751 -2.651 -8.630 1.00 0.00 C ATOM 137 C TYR A 13 -5.448 -3.003 -7.919 1.00 0.00 C ATOM 138 O TYR A 13 -5.454 -3.460 -6.776 1.00 0.00 O ATOM 139 CB TYR A 13 -7.241 -1.277 -8.169 1.00 0.00 C ATOM 140 CG TYR A 13 -8.669 -0.979 -8.567 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.968 -0.470 -9.825 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.719 -1.205 -7.686 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.271 -0.195 -10.193 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.025 -0.935 -8.046 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.296 -0.430 -9.300 1.00 0.00 C ATOM 146 OH TYR A 13 -12.595 -0.158 -9.662 1.00 0.00 O ATOM 0 H TYR A 13 -8.328 -3.500 -7.539 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.562 -2.621 -9.703 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.154 -1.215 -7.084 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.589 -0.509 -8.585 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.168 -0.286 -10.527 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.511 -1.599 -6.702 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.486 0.202 -11.174 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.829 -1.118 -7.349 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.195 -0.381 -8.920 1.00 0.00 H new ATOM 156 N LYS A 14 -4.330 -2.785 -8.604 1.00 0.00 N ATOM 157 CA LYS A 14 -3.018 -3.077 -8.041 1.00 0.00 C ATOM 158 C LYS A 14 -1.978 -2.078 -8.540 1.00 0.00 C ATOM 159 O LYS A 14 -1.970 -1.709 -9.714 1.00 0.00 O ATOM 160 CB LYS A 14 -2.589 -4.500 -8.403 1.00 0.00 C ATOM 161 CG LYS A 14 -3.605 -5.559 -8.014 1.00 0.00 C ATOM 162 CD LYS A 14 -4.638 -5.770 -9.109 1.00 0.00 C ATOM 163 CE LYS A 14 -4.200 -6.849 -10.087 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.565 -8.212 -9.610 1.00 0.00 N ATOM 0 H LYS A 14 -4.307 -2.407 -9.551 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.088 -2.991 -6.957 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.413 -4.555 -9.477 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.641 -4.721 -7.912 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.092 -6.499 -7.810 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.106 -5.263 -7.092 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.592 -6.048 -8.662 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.798 -4.835 -9.645 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.662 -6.668 -11.058 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.121 -6.792 -10.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.923 -8.912 -10.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.484 -8.250 -8.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.543 -8.427 -9.889 1.00 0.00 H new ATOM 178 N CYS A 15 -1.100 -1.646 -7.640 1.00 0.00 N ATOM 179 CA CYS A 15 -0.054 -0.692 -7.989 1.00 0.00 C ATOM 180 C CYS A 15 0.850 -1.251 -9.084 1.00 0.00 C ATOM 181 O CYS A 15 0.958 -2.465 -9.254 1.00 0.00 O ATOM 182 CB CYS A 15 0.778 -0.342 -6.754 1.00 0.00 C ATOM 183 SG CYS A 15 1.859 1.108 -6.973 1.00 0.00 S ATOM 0 H CYS A 15 -1.092 -1.942 -6.664 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.532 0.212 -8.365 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.105 -0.157 -5.916 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.392 -1.202 -6.487 1.00 0.00 H new ATOM 188 N VAL A 16 1.498 -0.356 -9.823 1.00 0.00 N ATOM 189 CA VAL A 16 2.394 -0.760 -10.900 1.00 0.00 C ATOM 190 C VAL A 16 3.853 -0.625 -10.480 1.00 0.00 C ATOM 191 O VAL A 16 4.749 -1.151 -11.139 1.00 0.00 O ATOM 192 CB VAL A 16 2.157 0.079 -12.170 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.546 1.530 -11.933 1.00 0.00 C ATOM 194 CG2 VAL A 16 2.931 -0.503 -13.344 1.00 0.00 C ATOM 0 H VAL A 16 1.419 0.653 -9.696 1.00 0.00 H new ATOM 0 HA VAL A 16 2.177 -1.806 -11.118 1.00 0.00 H new ATOM 0 HB VAL A 16 1.095 0.048 -12.412 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.371 2.107 -12.841 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.945 1.940 -11.122 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.601 1.585 -11.666 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.752 0.102 -14.233 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.996 -0.503 -13.113 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.599 -1.525 -13.528 1.00 0.00 H new ATOM 204 N GLU A 17 4.084 0.083 -9.379 1.00 0.00 N ATOM 205 CA GLU A 17 5.435 0.286 -8.871 1.00 0.00 C ATOM 206 C GLU A 17 5.866 -0.881 -7.987 1.00 0.00 C ATOM 207 O GLU A 17 6.974 -1.400 -8.121 1.00 0.00 O ATOM 208 CB GLU A 17 5.516 1.595 -8.082 1.00 0.00 C ATOM 209 CG GLU A 17 5.373 2.836 -8.946 1.00 0.00 C ATOM 210 CD GLU A 17 6.464 2.946 -9.994 1.00 0.00 C ATOM 211 OE1 GLU A 17 6.380 2.232 -11.015 1.00 0.00 O ATOM 212 OE2 GLU A 17 7.402 3.746 -9.793 1.00 0.00 O ATOM 0 H GLU A 17 3.353 0.525 -8.822 1.00 0.00 H new ATOM 0 HA GLU A 17 6.111 0.342 -9.724 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.735 1.600 -7.322 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.471 1.635 -7.558 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.401 2.821 -9.439 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.394 3.721 -8.310 1.00 0.00 H new ATOM 219 N CYS A 18 4.982 -1.288 -7.083 1.00 0.00 N ATOM 220 CA CYS A 18 5.269 -2.392 -6.175 1.00 0.00 C ATOM 221 C CYS A 18 4.382 -3.596 -6.485 1.00 0.00 C ATOM 222 O CYS A 18 4.829 -4.740 -6.425 1.00 0.00 O ATOM 223 CB CYS A 18 5.063 -1.954 -4.724 1.00 0.00 C ATOM 224 SG CYS A 18 3.445 -1.181 -4.403 1.00 0.00 S ATOM 0 H CYS A 18 4.060 -0.870 -6.959 1.00 0.00 H new ATOM 0 HA CYS A 18 6.310 -2.683 -6.315 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.174 -2.822 -4.074 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.850 -1.250 -4.453 1.00 0.00 H new ATOM 229 N GLY A 19 3.123 -3.327 -6.818 1.00 0.00 N ATOM 230 CA GLY A 19 2.195 -4.396 -7.132 1.00 0.00 C ATOM 231 C GLY A 19 1.162 -4.606 -6.043 1.00 0.00 C ATOM 232 O GLY A 19 0.469 -5.624 -6.022 1.00 0.00 O ATOM 0 H GLY A 19 2.730 -2.388 -6.876 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.688 -4.169 -8.070 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.750 -5.321 -7.285 1.00 0.00 H new ATOM 236 N LYS A 20 1.059 -3.643 -5.133 1.00 0.00 N ATOM 237 CA LYS A 20 0.104 -3.727 -4.035 1.00 0.00 C ATOM 238 C LYS A 20 -1.309 -3.963 -4.558 1.00 0.00 C ATOM 239 O LYS A 20 -1.513 -4.153 -5.757 1.00 0.00 O ATOM 240 CB LYS A 20 0.142 -2.444 -3.200 1.00 0.00 C ATOM 241 CG LYS A 20 -0.016 -2.684 -1.709 1.00 0.00 C ATOM 242 CD LYS A 20 1.331 -2.854 -1.026 1.00 0.00 C ATOM 243 CE LYS A 20 1.785 -4.305 -1.045 1.00 0.00 C ATOM 244 NZ LYS A 20 2.831 -4.573 -0.019 1.00 0.00 N ATOM 0 H LYS A 20 1.626 -2.795 -5.135 1.00 0.00 H new ATOM 0 HA LYS A 20 0.385 -4.572 -3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.087 -1.932 -3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.651 -1.777 -3.538 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.550 -1.847 -1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.623 -3.574 -1.545 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.074 -2.232 -1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.264 -2.506 0.005 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.928 -4.956 -0.869 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.174 -4.551 -2.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.114 -5.573 -0.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.659 -3.971 -0.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.452 -4.363 0.926 1.00 0.00 H new ATOM 258 N GLY A 21 -2.281 -3.949 -3.652 1.00 0.00 N ATOM 259 CA GLY A 21 -3.663 -4.162 -4.043 1.00 0.00 C ATOM 260 C GLY A 21 -4.628 -3.297 -3.257 1.00 0.00 C ATOM 261 O GLY A 21 -4.472 -3.122 -2.048 1.00 0.00 O ATOM 0 H GLY A 21 -2.137 -3.794 -2.654 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.773 -3.950 -5.106 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.920 -5.211 -3.899 1.00 0.00 H new ATOM 265 N TYR A 22 -5.626 -2.752 -3.944 1.00 0.00 N ATOM 266 CA TYR A 22 -6.617 -1.897 -3.304 1.00 0.00 C ATOM 267 C TYR A 22 -8.017 -2.192 -3.835 1.00 0.00 C ATOM 268 O TYR A 22 -8.184 -2.602 -4.984 1.00 0.00 O ATOM 269 CB TYR A 22 -6.274 -0.424 -3.532 1.00 0.00 C ATOM 270 CG TYR A 22 -5.054 0.039 -2.767 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.777 -0.337 -3.164 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.179 0.853 -1.648 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.660 0.083 -2.468 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.067 1.279 -0.947 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.810 0.891 -1.360 1.00 0.00 C ATOM 276 OH TYR A 22 -1.700 1.312 -0.665 1.00 0.00 O ATOM 0 H TYR A 22 -5.770 -2.888 -4.945 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.602 -2.106 -2.234 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.109 -0.259 -4.597 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.128 0.188 -3.243 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.655 -0.968 -4.032 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.162 1.158 -1.321 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.674 -0.220 -2.790 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.182 1.913 -0.080 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.979 1.875 0.087 1.00 0.00 H new ATOM 286 N LYS A 23 -9.020 -1.981 -2.990 1.00 0.00 N ATOM 287 CA LYS A 23 -10.406 -2.222 -3.372 1.00 0.00 C ATOM 288 C LYS A 23 -11.030 -0.968 -3.974 1.00 0.00 C ATOM 289 O LYS A 23 -12.033 -1.042 -4.686 1.00 0.00 O ATOM 290 CB LYS A 23 -11.220 -2.677 -2.158 1.00 0.00 C ATOM 291 CG LYS A 23 -12.619 -3.154 -2.507 1.00 0.00 C ATOM 292 CD LYS A 23 -13.282 -3.847 -1.328 1.00 0.00 C ATOM 293 CE LYS A 23 -13.879 -2.842 -0.355 1.00 0.00 C ATOM 294 NZ LYS A 23 -14.971 -3.442 0.460 1.00 0.00 N ATOM 0 H LYS A 23 -8.899 -1.643 -2.035 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.417 -3.010 -4.125 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.686 -3.483 -1.654 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.293 -1.851 -1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.227 -2.305 -2.820 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.570 -3.840 -3.353 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.065 -4.514 -1.690 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.550 -4.466 -0.810 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.097 -2.467 0.305 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.267 -1.987 -0.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.352 -2.726 1.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.729 -3.777 -0.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.596 -4.243 1.008 1.00 0.00 H new ATOM 308 N ARG A 24 -10.431 0.183 -3.687 1.00 0.00 N ATOM 309 CA ARG A 24 -10.928 1.453 -4.201 1.00 0.00 C ATOM 310 C ARG A 24 -9.863 2.155 -5.038 1.00 0.00 C ATOM 311 O ARG A 24 -8.932 2.754 -4.500 1.00 0.00 O ATOM 312 CB ARG A 24 -11.365 2.359 -3.048 1.00 0.00 C ATOM 313 CG ARG A 24 -11.648 3.791 -3.472 1.00 0.00 C ATOM 314 CD ARG A 24 -12.943 3.892 -4.263 1.00 0.00 C ATOM 315 NE ARG A 24 -14.092 3.425 -3.492 1.00 0.00 N ATOM 316 CZ ARG A 24 -15.352 3.693 -3.817 1.00 0.00 C ATOM 317 NH1 ARG A 24 -15.623 4.421 -4.892 1.00 0.00 N ATOM 318 NH2 ARG A 24 -16.345 3.233 -3.066 1.00 0.00 N ATOM 0 H ARG A 24 -9.600 0.262 -3.101 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.788 1.247 -4.838 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.261 1.941 -2.588 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.587 2.362 -2.285 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.709 4.428 -2.589 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.821 4.163 -4.077 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.105 4.927 -4.564 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.856 3.304 -5.177 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.918 2.863 -2.659 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.863 4.777 -5.472 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.591 4.625 -5.139 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.141 2.673 -2.238 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.312 3.440 -3.317 1.00 0.00 H new ATOM 332 N ARG A 25 -10.007 2.076 -6.357 1.00 0.00 N ATOM 333 CA ARG A 25 -9.057 2.702 -7.268 1.00 0.00 C ATOM 334 C ARG A 25 -8.554 4.027 -6.703 1.00 0.00 C ATOM 335 O ARG A 25 -7.371 4.353 -6.815 1.00 0.00 O ATOM 336 CB ARG A 25 -9.704 2.931 -8.636 1.00 0.00 C ATOM 337 CG ARG A 25 -8.752 3.504 -9.672 1.00 0.00 C ATOM 338 CD ARG A 25 -9.321 3.386 -11.077 1.00 0.00 C ATOM 339 NE ARG A 25 -10.333 4.405 -11.345 1.00 0.00 N ATOM 340 CZ ARG A 25 -10.045 5.644 -11.726 1.00 0.00 C ATOM 341 NH1 ARG A 25 -8.783 6.017 -11.884 1.00 0.00 N ATOM 342 NH2 ARG A 25 -11.022 6.514 -11.951 1.00 0.00 N ATOM 0 H ARG A 25 -10.773 1.585 -6.818 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.207 2.030 -7.384 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.101 1.985 -9.004 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.551 3.608 -8.519 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.554 4.552 -9.445 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.797 2.980 -9.620 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.514 3.477 -11.804 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.759 2.397 -11.209 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.314 4.151 -11.233 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.029 5.351 -11.713 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.566 6.970 -12.177 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.995 6.231 -11.831 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.800 7.466 -12.244 1.00 0.00 H new ATOM 356 N LEU A 26 -9.459 4.788 -6.098 1.00 0.00 N ATOM 357 CA LEU A 26 -9.108 6.078 -5.515 1.00 0.00 C ATOM 358 C LEU A 26 -8.028 5.919 -4.450 1.00 0.00 C ATOM 359 O LEU A 26 -7.058 6.677 -4.418 1.00 0.00 O ATOM 360 CB LEU A 26 -10.346 6.739 -4.906 1.00 0.00 C ATOM 361 CG LEU A 26 -10.235 8.237 -4.619 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.391 8.481 -3.378 1.00 0.00 C ATOM 363 CD2 LEU A 26 -9.647 8.968 -5.817 1.00 0.00 C ATOM 0 H LEU A 26 -10.442 4.534 -5.998 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.718 6.713 -6.310 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.187 6.580 -5.581 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.585 6.228 -3.973 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.236 8.627 -4.436 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.323 9.552 -3.189 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.853 7.990 -2.521 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.391 8.076 -3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.576 10.033 -5.594 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.653 8.575 -6.031 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.290 8.821 -6.685 1.00 0.00 H new ATOM 375 N ASP A 27 -8.201 4.929 -3.582 1.00 0.00 N ATOM 376 CA ASP A 27 -7.239 4.668 -2.518 1.00 0.00 C ATOM 377 C ASP A 27 -5.844 4.438 -3.091 1.00 0.00 C ATOM 378 O ASP A 27 -4.883 5.101 -2.698 1.00 0.00 O ATOM 379 CB ASP A 27 -7.672 3.453 -1.696 1.00 0.00 C ATOM 380 CG ASP A 27 -7.126 3.485 -0.282 1.00 0.00 C ATOM 381 OD1 ASP A 27 -6.226 4.308 -0.013 1.00 0.00 O ATOM 382 OD2 ASP A 27 -7.598 2.687 0.555 1.00 0.00 O ATOM 0 H ASP A 27 -8.999 4.294 -3.594 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.206 5.543 -1.869 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.761 3.411 -1.661 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.334 2.543 -2.192 1.00 0.00 H new ATOM 387 N LEU A 28 -5.739 3.494 -4.020 1.00 0.00 N ATOM 388 CA LEU A 28 -4.461 3.176 -4.647 1.00 0.00 C ATOM 389 C LEU A 28 -3.897 4.389 -5.381 1.00 0.00 C ATOM 390 O LEU A 28 -2.717 4.712 -5.251 1.00 0.00 O ATOM 391 CB LEU A 28 -4.625 2.007 -5.620 1.00 0.00 C ATOM 392 CG LEU A 28 -3.494 1.812 -6.631 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.437 0.872 -6.074 1.00 0.00 C ATOM 394 CD2 LEU A 28 -4.042 1.282 -7.948 1.00 0.00 C ATOM 0 H LEU A 28 -6.524 2.935 -4.356 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.760 2.892 -3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.730 1.090 -5.040 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.556 2.145 -6.169 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.028 2.779 -6.818 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.640 0.745 -6.807 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.023 1.292 -5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.889 -0.096 -5.858 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.224 1.149 -8.656 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.534 0.324 -7.778 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.762 1.992 -8.355 1.00 0.00 H new ATOM 406 N ASP A 29 -4.750 5.057 -6.150 1.00 0.00 N ATOM 407 CA ASP A 29 -4.338 6.236 -6.902 1.00 0.00 C ATOM 408 C ASP A 29 -3.595 7.221 -6.005 1.00 0.00 C ATOM 409 O ASP A 29 -2.710 7.946 -6.460 1.00 0.00 O ATOM 410 CB ASP A 29 -5.555 6.918 -7.530 1.00 0.00 C ATOM 411 CG ASP A 29 -5.168 7.953 -8.567 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.061 7.840 -9.133 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.972 8.876 -8.814 1.00 0.00 O ATOM 0 H ASP A 29 -5.730 4.802 -6.269 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.663 5.913 -7.694 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.191 6.164 -7.993 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.145 7.395 -6.747 1.00 0.00 H new ATOM 418 N PHE A 30 -3.960 7.242 -4.727 1.00 0.00 N ATOM 419 CA PHE A 30 -3.330 8.139 -3.766 1.00 0.00 C ATOM 420 C PHE A 30 -2.055 7.520 -3.200 1.00 0.00 C ATOM 421 O PHE A 30 -1.186 8.224 -2.683 1.00 0.00 O ATOM 422 CB PHE A 30 -4.300 8.467 -2.630 1.00 0.00 C ATOM 423 CG PHE A 30 -4.091 9.831 -2.037 1.00 0.00 C ATOM 424 CD1 PHE A 30 -4.631 10.954 -2.643 1.00 0.00 C ATOM 425 CD2 PHE A 30 -3.354 9.990 -0.875 1.00 0.00 C ATOM 426 CE1 PHE A 30 -4.439 12.211 -2.100 1.00 0.00 C ATOM 427 CE2 PHE A 30 -3.159 11.245 -0.327 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.703 12.356 -0.940 1.00 0.00 C ATOM 0 H PHE A 30 -4.689 6.647 -4.333 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.066 9.060 -4.285 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.322 8.395 -3.003 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.194 7.718 -1.845 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.208 10.846 -3.549 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.927 9.124 -0.391 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.864 13.079 -2.582 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.582 11.356 0.579 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.553 13.337 -0.513 1.00 0.00 H new ATOM 438 N HIS A 31 -1.951 6.199 -3.299 1.00 0.00 N ATOM 439 CA HIS A 31 -0.783 5.484 -2.797 1.00 0.00 C ATOM 440 C HIS A 31 0.438 5.757 -3.670 1.00 0.00 C ATOM 441 O HIS A 31 1.515 6.070 -3.165 1.00 0.00 O ATOM 442 CB HIS A 31 -1.062 3.981 -2.745 1.00 0.00 C ATOM 443 CG HIS A 31 0.164 3.138 -2.913 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.061 2.903 -1.892 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.640 2.471 -3.990 1.00 0.00 C ATOM 446 CE1 HIS A 31 2.036 2.130 -2.335 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.804 1.853 -3.605 1.00 0.00 N ATOM 0 H HIS A 31 -2.661 5.602 -3.722 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.574 5.842 -1.789 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.531 3.740 -1.791 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.778 3.726 -3.526 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.984 3.269 -0.943 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.188 2.432 -4.970 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.880 1.783 -1.757 1.00 0.00 H new ATOM 455 N GLN A 32 0.261 5.634 -4.982 1.00 0.00 N ATOM 456 CA GLN A 32 1.349 5.866 -5.924 1.00 0.00 C ATOM 457 C GLN A 32 2.116 7.136 -5.568 1.00 0.00 C ATOM 458 O GLN A 32 3.295 7.272 -5.893 1.00 0.00 O ATOM 459 CB GLN A 32 0.805 5.968 -7.349 1.00 0.00 C ATOM 460 CG GLN A 32 0.263 4.654 -7.889 1.00 0.00 C ATOM 461 CD GLN A 32 -0.717 4.851 -9.029 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.579 5.777 -9.828 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.715 3.978 -9.109 1.00 0.00 N ATOM 0 H GLN A 32 -0.625 5.375 -5.416 1.00 0.00 H new ATOM 0 HA GLN A 32 2.034 5.020 -5.864 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.012 6.716 -7.374 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.598 6.322 -8.007 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.093 4.036 -8.231 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.228 4.109 -7.083 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.790 3.226 -8.425 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.406 4.060 -9.855 1.00 0.00 H new ATOM 472 N ARG A 33 1.438 8.062 -4.898 1.00 0.00 N ATOM 473 CA ARG A 33 2.055 9.321 -4.499 1.00 0.00 C ATOM 474 C ARG A 33 3.431 9.082 -3.885 1.00 0.00 C ATOM 475 O ARG A 33 4.370 9.842 -4.124 1.00 0.00 O ATOM 476 CB ARG A 33 1.161 10.058 -3.500 1.00 0.00 C ATOM 477 CG ARG A 33 -0.226 10.370 -4.039 1.00 0.00 C ATOM 478 CD ARG A 33 -0.264 11.725 -4.728 1.00 0.00 C ATOM 479 NE ARG A 33 0.192 11.648 -6.113 1.00 0.00 N ATOM 480 CZ ARG A 33 -0.123 12.544 -7.042 1.00 0.00 C ATOM 481 NH1 ARG A 33 -0.891 13.580 -6.734 1.00 0.00 N ATOM 482 NH2 ARG A 33 0.331 12.406 -8.281 1.00 0.00 N ATOM 0 H ARG A 33 0.461 7.964 -4.620 1.00 0.00 H new ATOM 0 HA ARG A 33 2.176 9.936 -5.391 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.064 9.454 -2.598 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.647 10.989 -3.209 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.527 9.594 -4.743 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.947 10.356 -3.222 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.281 12.116 -4.703 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.362 12.428 -4.179 1.00 0.00 H new ATOM 0 HE ARG A 33 0.785 10.863 -6.382 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.241 13.690 -5.782 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.132 14.267 -7.449 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.923 11.611 -8.522 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.088 13.095 -8.993 1.00 0.00 H new ATOM 496 N VAL A 34 3.544 8.021 -3.093 1.00 0.00 N ATOM 497 CA VAL A 34 4.805 7.680 -2.445 1.00 0.00 C ATOM 498 C VAL A 34 5.887 7.375 -3.475 1.00 0.00 C ATOM 499 O VAL A 34 7.035 7.796 -3.328 1.00 0.00 O ATOM 500 CB VAL A 34 4.646 6.468 -1.509 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.494 6.688 -0.541 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.439 5.195 -2.317 1.00 0.00 C ATOM 0 H VAL A 34 2.777 7.382 -2.884 1.00 0.00 H new ATOM 0 HA VAL A 34 5.102 8.547 -1.856 1.00 0.00 H new ATOM 0 HB VAL A 34 5.561 6.357 -0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.397 5.821 0.112 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.689 7.576 0.061 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.569 6.825 -1.101 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.328 4.348 -1.640 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.540 5.293 -2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.300 5.031 -2.965 1.00 0.00 H new ATOM 512 N HIS A 35 5.513 6.641 -4.518 1.00 0.00 N ATOM 513 CA HIS A 35 6.452 6.280 -5.574 1.00 0.00 C ATOM 514 C HIS A 35 6.902 7.517 -6.347 1.00 0.00 C ATOM 515 O HIS A 35 8.068 7.637 -6.724 1.00 0.00 O ATOM 516 CB HIS A 35 5.814 5.271 -6.530 1.00 0.00 C ATOM 517 CG HIS A 35 5.611 3.918 -5.922 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.645 3.040 -5.675 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.483 3.293 -5.511 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.162 1.934 -5.139 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.852 2.061 -5.028 1.00 0.00 N ATOM 0 H HIS A 35 4.567 6.285 -4.655 1.00 0.00 H new ATOM 0 HA HIS A 35 7.327 5.825 -5.109 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.852 5.658 -6.865 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.443 5.172 -7.415 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.629 3.217 -5.875 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.479 3.689 -5.555 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.740 1.072 -4.842 1.00 0.00 H new ATOM 529 N THR A 36 5.969 8.435 -6.581 1.00 0.00 N ATOM 530 CA THR A 36 6.269 9.660 -7.310 1.00 0.00 C ATOM 531 C THR A 36 7.072 10.630 -6.450 1.00 0.00 C ATOM 532 O THR A 36 6.507 11.477 -5.760 1.00 0.00 O ATOM 533 CB THR A 36 4.981 10.360 -7.786 1.00 0.00 C ATOM 534 OG1 THR A 36 4.100 10.571 -6.677 1.00 0.00 O ATOM 535 CG2 THR A 36 4.277 9.531 -8.849 1.00 0.00 C ATOM 0 H THR A 36 4.999 8.353 -6.276 1.00 0.00 H new ATOM 0 HA THR A 36 6.861 9.373 -8.179 1.00 0.00 H new ATOM 0 HB THR A 36 5.255 11.322 -8.220 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.566 10.353 -5.843 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.371 10.045 -9.170 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.940 9.397 -9.704 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.015 8.557 -8.436 1.00 0.00 H new ATOM 543 N GLY A 37 8.394 10.499 -6.497 1.00 0.00 N ATOM 544 CA GLY A 37 9.254 11.371 -5.718 1.00 0.00 C ATOM 545 C GLY A 37 9.883 12.465 -6.556 1.00 0.00 C ATOM 546 O GLY A 37 10.348 13.473 -6.025 1.00 0.00 O ATOM 0 H GLY A 37 8.885 9.805 -7.060 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.675 11.822 -4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.040 10.778 -5.251 1.00 0.00 H new ATOM 550 N GLU A 38 9.900 12.266 -7.871 1.00 0.00 N ATOM 551 CA GLU A 38 10.480 13.244 -8.784 1.00 0.00 C ATOM 552 C GLU A 38 11.861 13.683 -8.304 1.00 0.00 C ATOM 553 O GLU A 38 12.149 14.877 -8.214 1.00 0.00 O ATOM 554 CB GLU A 38 9.562 14.461 -8.914 1.00 0.00 C ATOM 555 CG GLU A 38 8.191 14.131 -9.479 1.00 0.00 C ATOM 556 CD GLU A 38 7.371 15.370 -9.782 1.00 0.00 C ATOM 557 OE1 GLU A 38 7.094 16.142 -8.840 1.00 0.00 O ATOM 558 OE2 GLU A 38 7.008 15.569 -10.960 1.00 0.00 O ATOM 0 H GLU A 38 9.519 11.437 -8.327 1.00 0.00 H new ATOM 0 HA GLU A 38 10.586 12.773 -9.761 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.441 14.920 -7.933 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.042 15.201 -9.555 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.309 13.546 -10.391 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.650 13.507 -8.768 1.00 0.00 H new ATOM 565 N LYS A 39 12.712 12.710 -7.998 1.00 0.00 N ATOM 566 CA LYS A 39 14.063 12.994 -7.528 1.00 0.00 C ATOM 567 C LYS A 39 15.092 12.188 -8.314 1.00 0.00 C ATOM 568 O LYS A 39 16.054 11.668 -7.747 1.00 0.00 O ATOM 569 CB LYS A 39 14.183 12.677 -6.036 1.00 0.00 C ATOM 570 CG LYS A 39 13.944 11.214 -5.703 1.00 0.00 C ATOM 571 CD LYS A 39 14.364 10.890 -4.280 1.00 0.00 C ATOM 572 CE LYS A 39 14.623 9.402 -4.100 1.00 0.00 C ATOM 573 NZ LYS A 39 13.384 8.597 -4.290 1.00 0.00 N ATOM 0 H LYS A 39 12.490 11.717 -8.067 1.00 0.00 H new ATOM 0 HA LYS A 39 14.261 14.054 -7.685 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.177 12.961 -5.692 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.468 13.288 -5.485 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.888 10.978 -5.834 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.500 10.586 -6.399 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.265 11.450 -4.029 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.586 11.211 -3.588 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.381 9.076 -4.813 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.024 9.221 -3.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.591 7.594 -4.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.652 8.925 -3.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.043 8.710 -5.266 1.00 0.00 H new ATOM 587 N LEU A 40 14.886 12.090 -9.623 1.00 0.00 N ATOM 588 CA LEU A 40 15.798 11.349 -10.488 1.00 0.00 C ATOM 589 C LEU A 40 16.906 12.255 -11.014 1.00 0.00 C ATOM 590 O LEU A 40 18.038 11.814 -11.218 1.00 0.00 O ATOM 591 CB LEU A 40 15.032 10.729 -11.658 1.00 0.00 C ATOM 592 CG LEU A 40 14.234 9.464 -11.342 1.00 0.00 C ATOM 593 CD1 LEU A 40 13.065 9.316 -12.305 1.00 0.00 C ATOM 594 CD2 LEU A 40 15.133 8.238 -11.400 1.00 0.00 C ATOM 0 H LEU A 40 14.096 12.514 -10.109 1.00 0.00 H new ATOM 0 HA LEU A 40 16.254 10.554 -9.898 1.00 0.00 H new ATOM 0 HB2 LEU A 40 14.346 11.478 -12.055 1.00 0.00 H new ATOM 0 HB3 LEU A 40 15.744 10.497 -12.450 1.00 0.00 H new ATOM 0 HG LEU A 40 13.837 9.551 -10.331 1.00 0.00 H new ATOM 0 HD11 LEU A 40 12.508 8.410 -12.065 1.00 0.00 H new ATOM 0 HD12 LEU A 40 12.407 10.181 -12.215 1.00 0.00 H new ATOM 0 HD13 LEU A 40 13.441 9.251 -13.326 1.00 0.00 H new ATOM 0 HD21 LEU A 40 14.548 7.347 -11.172 1.00 0.00 H new ATOM 0 HD22 LEU A 40 15.560 8.147 -12.399 1.00 0.00 H new ATOM 0 HD23 LEU A 40 15.936 8.341 -10.670 1.00 0.00 H new ATOM 606 N SER A 41 16.574 13.524 -11.229 1.00 0.00 N ATOM 607 CA SER A 41 17.541 14.492 -11.733 1.00 0.00 C ATOM 608 C SER A 41 17.986 14.131 -13.147 1.00 0.00 C ATOM 609 O SER A 41 19.165 14.231 -13.484 1.00 0.00 O ATOM 610 CB SER A 41 18.757 14.561 -10.806 1.00 0.00 C ATOM 611 OG SER A 41 18.360 14.736 -9.457 1.00 0.00 O ATOM 0 H SER A 41 15.643 13.906 -11.062 1.00 0.00 H new ATOM 0 HA SER A 41 17.058 15.469 -11.761 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.343 13.647 -10.900 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.403 15.386 -11.108 1.00 0.00 H new ATOM 0 HG SER A 41 19.155 14.775 -8.885 1.00 0.00 H new ATOM 617 N GLY A 42 17.031 13.710 -13.972 1.00 0.00 N ATOM 618 CA GLY A 42 17.343 13.340 -15.340 1.00 0.00 C ATOM 619 C GLY A 42 16.365 12.328 -15.903 1.00 0.00 C ATOM 620 O GLY A 42 16.727 11.195 -16.224 1.00 0.00 O ATOM 0 H GLY A 42 16.048 13.619 -13.717 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.338 14.233 -15.965 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.351 12.928 -15.381 1.00 0.00 H new ATOM 624 N PRO A 43 15.093 12.734 -16.029 1.00 0.00 N ATOM 625 CA PRO A 43 14.034 11.868 -16.557 1.00 0.00 C ATOM 626 C PRO A 43 14.198 11.596 -18.048 1.00 0.00 C ATOM 627 O PRO A 43 14.167 10.446 -18.486 1.00 0.00 O ATOM 628 CB PRO A 43 12.757 12.672 -16.297 1.00 0.00 C ATOM 629 CG PRO A 43 13.206 14.092 -16.252 1.00 0.00 C ATOM 630 CD PRO A 43 14.591 14.070 -15.667 1.00 0.00 C ATOM 0 HA PRO A 43 14.038 10.885 -16.087 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.022 12.514 -17.086 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.287 12.376 -15.359 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.211 14.532 -17.249 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.534 14.695 -15.641 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.216 14.860 -16.083 1.00 0.00 H new ATOM 0 HD3 PRO A 43 14.573 14.213 -14.587 1.00 0.00 H new ATOM 638 N SER A 44 14.372 12.661 -18.824 1.00 0.00 N ATOM 639 CA SER A 44 14.537 12.536 -20.268 1.00 0.00 C ATOM 640 C SER A 44 14.841 13.891 -20.899 1.00 0.00 C ATOM 641 O SER A 44 13.966 14.750 -21.004 1.00 0.00 O ATOM 642 CB SER A 44 13.277 11.939 -20.897 1.00 0.00 C ATOM 643 OG SER A 44 13.490 11.619 -22.261 1.00 0.00 O ATOM 0 H SER A 44 14.402 13.620 -18.477 1.00 0.00 H new ATOM 0 HA SER A 44 15.379 11.870 -20.456 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.984 11.042 -20.351 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.453 12.647 -20.811 1.00 0.00 H new ATOM 0 HG SER A 44 12.670 11.238 -22.639 1.00 0.00 H new ATOM 649 N SER A 45 16.089 14.075 -21.318 1.00 0.00 N ATOM 650 CA SER A 45 16.512 15.326 -21.936 1.00 0.00 C ATOM 651 C SER A 45 16.447 16.475 -20.935 1.00 0.00 C ATOM 652 O SER A 45 15.985 17.569 -21.257 1.00 0.00 O ATOM 653 CB SER A 45 15.635 15.642 -23.150 1.00 0.00 C ATOM 654 OG SER A 45 16.231 16.637 -23.964 1.00 0.00 O ATOM 0 H SER A 45 16.825 13.373 -21.241 1.00 0.00 H new ATOM 0 HA SER A 45 17.545 15.210 -22.263 1.00 0.00 H new ATOM 0 HB2 SER A 45 15.477 14.736 -23.735 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.654 15.980 -22.816 1.00 0.00 H new ATOM 0 HG SER A 45 16.399 17.441 -23.429 1.00 0.00 H new ATOM 660 N GLY A 46 16.913 16.218 -19.716 1.00 0.00 N ATOM 661 CA GLY A 46 16.899 17.239 -18.685 1.00 0.00 C ATOM 662 C GLY A 46 17.051 16.659 -17.293 1.00 0.00 C ATOM 663 O GLY A 46 18.165 16.307 -16.909 1.00 0.00 O ATOM 0 H GLY A 46 17.300 15.320 -19.424 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.706 17.949 -18.870 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.964 17.797 -18.743 1.00 0.00 H new TER 667 GLY A 46 HETATM 668 ZN ZN A 201 3.146 0.979 -4.964 1.00 0.00 ZN