USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 312 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+ -174:sc= 0 (180deg=-0.0352) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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= -0.197 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -130:sc= -0.0503 (180deg=-2.62!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0409 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -169:sc= -0.0023 (180deg=-0.103) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.029 K(o=-0.029,f=-2.5!) USER MOD Single : A 29 HIS : no HD1:sc= -0.231 X(o=-0.23,f=-0.066) USER MOD Single : A 32 GLN : amide:sc= -0.0902 K(o=-0.09,f=-2.3!) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.608 -8.272 -7.385 1.00 0.00 N ATOM 2 CA GLY A 1 -18.858 -7.909 -8.027 1.00 0.00 C ATOM 3 C GLY A 1 -19.700 -6.981 -7.173 1.00 0.00 C ATOM 4 O GLY A 1 -20.298 -6.033 -7.680 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.025 -8.823 -8.047 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.097 -7.410 -7.108 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.805 -8.844 -6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.646 -7.427 -8.982 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.427 -8.813 -8.245 1.00 0.00 H new ATOM 8 N SER A 2 -19.748 -7.256 -5.874 1.00 0.00 N ATOM 9 CA SER A 2 -20.528 -6.442 -4.949 1.00 0.00 C ATOM 10 C SER A 2 -20.344 -4.956 -5.245 1.00 0.00 C ATOM 11 O SER A 2 -19.263 -4.519 -5.639 1.00 0.00 O ATOM 12 CB SER A 2 -20.118 -6.739 -3.505 1.00 0.00 C ATOM 13 OG SER A 2 -18.838 -6.206 -3.217 1.00 0.00 O ATOM 0 H SER A 2 -19.256 -8.036 -5.438 1.00 0.00 H new ATOM 0 HA SER A 2 -21.580 -6.694 -5.081 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.854 -6.316 -2.821 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.112 -7.816 -3.340 1.00 0.00 H new ATOM 0 HG SER A 2 -18.601 -6.408 -2.288 1.00 0.00 H new ATOM 19 N SER A 3 -21.410 -4.185 -5.054 1.00 0.00 N ATOM 20 CA SER A 3 -21.369 -2.749 -5.304 1.00 0.00 C ATOM 21 C SER A 3 -20.112 -2.129 -4.703 1.00 0.00 C ATOM 22 O SER A 3 -19.790 -2.356 -3.538 1.00 0.00 O ATOM 23 CB SER A 3 -22.613 -2.074 -4.723 1.00 0.00 C ATOM 24 OG SER A 3 -22.825 -0.802 -5.312 1.00 0.00 O ATOM 0 H SER A 3 -22.312 -4.531 -4.727 1.00 0.00 H new ATOM 0 HA SER A 3 -21.350 -2.593 -6.383 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.485 -2.706 -4.891 1.00 0.00 H new ATOM 0 HB3 SER A 3 -22.501 -1.965 -3.644 1.00 0.00 H new ATOM 0 HG SER A 3 -23.627 -0.392 -4.925 1.00 0.00 H new ATOM 30 N GLY A 4 -19.404 -1.342 -5.509 1.00 0.00 N ATOM 31 CA GLY A 4 -18.190 -0.701 -5.041 1.00 0.00 C ATOM 32 C GLY A 4 -18.322 0.808 -4.969 1.00 0.00 C ATOM 33 O GLY A 4 -17.689 1.530 -5.739 1.00 0.00 O ATOM 0 H GLY A 4 -19.650 -1.138 -6.477 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.936 -1.088 -4.054 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.366 -0.959 -5.707 1.00 0.00 H new ATOM 37 N SER A 5 -19.148 1.285 -4.043 1.00 0.00 N ATOM 38 CA SER A 5 -19.366 2.717 -3.878 1.00 0.00 C ATOM 39 C SER A 5 -19.006 3.161 -2.463 1.00 0.00 C ATOM 40 O SER A 5 -19.811 3.042 -1.540 1.00 0.00 O ATOM 41 CB SER A 5 -20.823 3.071 -4.181 1.00 0.00 C ATOM 42 OG SER A 5 -21.126 2.856 -5.548 1.00 0.00 O ATOM 0 H SER A 5 -19.677 0.701 -3.396 1.00 0.00 H new ATOM 0 HA SER A 5 -18.719 3.242 -4.581 1.00 0.00 H new ATOM 0 HB2 SER A 5 -21.484 2.467 -3.559 1.00 0.00 H new ATOM 0 HB3 SER A 5 -21.008 4.114 -3.924 1.00 0.00 H new ATOM 0 HG SER A 5 -22.063 3.088 -5.716 1.00 0.00 H new ATOM 48 N SER A 6 -17.790 3.674 -2.301 1.00 0.00 N ATOM 49 CA SER A 6 -17.321 4.132 -0.999 1.00 0.00 C ATOM 50 C SER A 6 -16.201 5.156 -1.155 1.00 0.00 C ATOM 51 O SER A 6 -15.136 4.851 -1.690 1.00 0.00 O ATOM 52 CB SER A 6 -16.832 2.948 -0.163 1.00 0.00 C ATOM 53 OG SER A 6 -17.878 2.020 0.068 1.00 0.00 O ATOM 0 H SER A 6 -17.112 3.783 -3.055 1.00 0.00 H new ATOM 0 HA SER A 6 -18.157 4.608 -0.486 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.008 2.452 -0.676 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.443 3.307 0.790 1.00 0.00 H new ATOM 0 HG SER A 6 -17.539 1.272 0.603 1.00 0.00 H new ATOM 59 N GLY A 7 -16.451 6.374 -0.684 1.00 0.00 N ATOM 60 CA GLY A 7 -15.456 7.426 -0.780 1.00 0.00 C ATOM 61 C GLY A 7 -15.754 8.406 -1.897 1.00 0.00 C ATOM 62 O GLY A 7 -16.234 8.019 -2.963 1.00 0.00 O ATOM 0 H GLY A 7 -17.325 6.651 -0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.407 7.963 0.167 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.475 6.980 -0.944 1.00 0.00 H new ATOM 66 N THR A 8 -15.472 9.682 -1.653 1.00 0.00 N ATOM 67 CA THR A 8 -15.716 10.722 -2.645 1.00 0.00 C ATOM 68 C THR A 8 -14.620 10.739 -3.705 1.00 0.00 C ATOM 69 O THR A 8 -14.900 10.690 -4.902 1.00 0.00 O ATOM 70 CB THR A 8 -15.802 12.114 -1.990 1.00 0.00 C ATOM 71 OG1 THR A 8 -16.897 12.155 -1.069 1.00 0.00 O ATOM 72 CG2 THR A 8 -15.978 13.197 -3.043 1.00 0.00 C ATOM 0 H THR A 8 -15.074 10.020 -0.777 1.00 0.00 H new ATOM 0 HA THR A 8 -16.671 10.491 -3.117 1.00 0.00 H new ATOM 0 HB THR A 8 -14.870 12.298 -1.455 1.00 0.00 H new ATOM 0 HG1 THR A 8 -16.944 13.042 -0.656 1.00 0.00 H new ATOM 0 HG21 THR A 8 -16.036 14.171 -2.557 1.00 0.00 H new ATOM 0 HG22 THR A 8 -15.128 13.182 -3.726 1.00 0.00 H new ATOM 0 HG23 THR A 8 -16.896 13.015 -3.602 1.00 0.00 H new ATOM 80 N GLY A 9 -13.370 10.807 -3.257 1.00 0.00 N ATOM 81 CA GLY A 9 -12.251 10.828 -4.180 1.00 0.00 C ATOM 82 C GLY A 9 -11.678 9.447 -4.428 1.00 0.00 C ATOM 83 O GLY A 9 -11.602 8.627 -3.514 1.00 0.00 O ATOM 0 H GLY A 9 -13.113 10.848 -2.271 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.574 11.260 -5.127 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.470 11.476 -3.784 1.00 0.00 H new ATOM 87 N GLU A 10 -11.275 9.189 -5.668 1.00 0.00 N ATOM 88 CA GLU A 10 -10.707 7.896 -6.033 1.00 0.00 C ATOM 89 C GLU A 10 -9.227 7.829 -5.668 1.00 0.00 C ATOM 90 O GLU A 10 -8.442 8.697 -6.050 1.00 0.00 O ATOM 91 CB GLU A 10 -10.888 7.639 -7.530 1.00 0.00 C ATOM 92 CG GLU A 10 -10.403 6.269 -7.975 1.00 0.00 C ATOM 93 CD GLU A 10 -11.391 5.166 -7.647 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.885 5.134 -6.501 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.668 4.335 -8.537 1.00 0.00 O ATOM 0 H GLU A 10 -11.331 9.857 -6.436 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.236 7.124 -5.473 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.943 7.741 -7.783 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.351 8.405 -8.089 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.223 6.283 -9.050 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.449 6.052 -7.495 1.00 0.00 H new ATOM 102 N LYS A 11 -8.853 6.792 -4.927 1.00 0.00 N ATOM 103 CA LYS A 11 -7.468 6.609 -4.510 1.00 0.00 C ATOM 104 C LYS A 11 -6.522 6.722 -5.702 1.00 0.00 C ATOM 105 O LYS A 11 -6.831 6.292 -6.813 1.00 0.00 O ATOM 106 CB LYS A 11 -7.293 5.247 -3.834 1.00 0.00 C ATOM 107 CG LYS A 11 -6.917 4.134 -4.796 1.00 0.00 C ATOM 108 CD LYS A 11 -7.956 3.970 -5.892 1.00 0.00 C ATOM 109 CE LYS A 11 -9.052 2.998 -5.480 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.868 2.556 -6.644 1.00 0.00 N ATOM 0 H LYS A 11 -9.490 6.065 -4.603 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.222 7.396 -3.797 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.523 5.328 -3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.221 4.980 -3.328 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.947 4.350 -5.243 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.814 3.197 -4.248 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.397 4.939 -6.125 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.474 3.612 -6.802 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.604 2.128 -4.999 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.699 3.472 -4.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.878 2.670 -6.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.628 3.133 -7.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.669 1.556 -6.848 1.00 0.00 H new ATOM 124 N PRO A 12 -5.340 7.312 -5.467 1.00 0.00 N ATOM 125 CA PRO A 12 -4.325 7.493 -6.508 1.00 0.00 C ATOM 126 C PRO A 12 -3.691 6.173 -6.935 1.00 0.00 C ATOM 127 O PRO A 12 -3.566 5.891 -8.127 1.00 0.00 O ATOM 128 CB PRO A 12 -3.285 8.393 -5.837 1.00 0.00 C ATOM 129 CG PRO A 12 -3.444 8.134 -4.378 1.00 0.00 C ATOM 130 CD PRO A 12 -4.905 7.848 -4.166 1.00 0.00 C ATOM 0 HA PRO A 12 -4.748 7.914 -7.420 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.277 8.152 -6.174 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.458 9.443 -6.074 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.831 7.290 -4.062 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.126 8.996 -3.792 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.061 7.128 -3.362 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.456 8.749 -3.898 1.00 0.00 H new ATOM 138 N TYR A 13 -3.294 5.369 -5.956 1.00 0.00 N ATOM 139 CA TYR A 13 -2.671 4.080 -6.231 1.00 0.00 C ATOM 140 C TYR A 13 -3.490 2.940 -5.632 1.00 0.00 C ATOM 141 O TYR A 13 -4.237 3.136 -4.674 1.00 0.00 O ATOM 142 CB TYR A 13 -1.247 4.047 -5.672 1.00 0.00 C ATOM 143 CG TYR A 13 -0.499 5.350 -5.845 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.237 5.604 -6.996 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.528 6.327 -4.857 1.00 0.00 C ATOM 146 CE1 TYR A 13 0.922 6.792 -7.158 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.153 7.519 -5.011 1.00 0.00 C ATOM 148 CZ TYR A 13 0.877 7.747 -6.163 1.00 0.00 C ATOM 149 OH TYR A 13 1.558 8.932 -6.320 1.00 0.00 O ATOM 0 H TYR A 13 -3.392 5.587 -4.964 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.633 3.948 -7.312 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.288 3.799 -4.611 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.690 3.250 -6.165 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.274 4.859 -7.777 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.093 6.151 -3.953 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.490 6.973 -8.059 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.119 8.268 -4.234 1.00 0.00 H new ATOM 0 HH TYR A 13 1.422 9.495 -5.529 1.00 0.00 H new ATOM 159 N GLU A 14 -3.343 1.750 -6.205 1.00 0.00 N ATOM 160 CA GLU A 14 -4.069 0.578 -5.729 1.00 0.00 C ATOM 161 C GLU A 14 -3.498 -0.700 -6.336 1.00 0.00 C ATOM 162 O GLU A 14 -3.266 -0.778 -7.542 1.00 0.00 O ATOM 163 CB GLU A 14 -5.556 0.699 -6.071 1.00 0.00 C ATOM 164 CG GLU A 14 -6.419 -0.366 -5.414 1.00 0.00 C ATOM 165 CD GLU A 14 -7.791 -0.479 -6.051 1.00 0.00 C ATOM 166 OE1 GLU A 14 -7.861 -0.790 -7.258 1.00 0.00 O ATOM 167 OE2 GLU A 14 -8.794 -0.256 -5.341 1.00 0.00 O ATOM 0 H GLU A 14 -2.728 1.572 -6.999 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.955 0.527 -4.646 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.912 1.683 -5.765 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.678 0.638 -7.152 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.912 -1.329 -5.477 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.532 -0.135 -4.355 1.00 0.00 H new ATOM 174 N CYS A 15 -3.274 -1.700 -5.490 1.00 0.00 N ATOM 175 CA CYS A 15 -2.729 -2.975 -5.941 1.00 0.00 C ATOM 176 C CYS A 15 -3.802 -3.811 -6.634 1.00 0.00 C ATOM 177 O CYS A 15 -4.991 -3.677 -6.344 1.00 0.00 O ATOM 178 CB CYS A 15 -2.148 -3.752 -4.758 1.00 0.00 C ATOM 179 SG CYS A 15 -1.367 -5.332 -5.218 1.00 0.00 S ATOM 0 H CYS A 15 -3.461 -1.652 -4.489 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.934 -2.769 -6.658 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.410 -3.128 -4.254 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.944 -3.948 -4.040 1.00 0.00 H new ATOM 184 N SER A 16 -3.373 -4.672 -7.551 1.00 0.00 N ATOM 185 CA SER A 16 -4.296 -5.527 -8.288 1.00 0.00 C ATOM 186 C SER A 16 -4.223 -6.965 -7.786 1.00 0.00 C ATOM 187 O SER A 16 -5.198 -7.713 -7.867 1.00 0.00 O ATOM 188 CB SER A 16 -3.983 -5.480 -9.785 1.00 0.00 C ATOM 189 OG SER A 16 -5.117 -5.837 -10.555 1.00 0.00 O ATOM 0 H SER A 16 -2.392 -4.796 -7.801 1.00 0.00 H new ATOM 0 HA SER A 16 -5.307 -5.155 -8.124 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.654 -4.478 -10.060 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.160 -6.158 -10.009 1.00 0.00 H new ATOM 0 HG SER A 16 -4.891 -5.798 -11.508 1.00 0.00 H new ATOM 195 N ILE A 17 -3.060 -7.346 -7.269 1.00 0.00 N ATOM 196 CA ILE A 17 -2.859 -8.695 -6.753 1.00 0.00 C ATOM 197 C ILE A 17 -3.788 -8.977 -5.577 1.00 0.00 C ATOM 198 O ILE A 17 -4.599 -9.903 -5.621 1.00 0.00 O ATOM 199 CB ILE A 17 -1.401 -8.915 -6.306 1.00 0.00 C ATOM 200 CG1 ILE A 17 -0.454 -8.790 -7.501 1.00 0.00 C ATOM 201 CG2 ILE A 17 -1.251 -10.276 -5.644 1.00 0.00 C ATOM 202 CD1 ILE A 17 0.931 -8.312 -7.126 1.00 0.00 C ATOM 0 H ILE A 17 -2.243 -6.740 -7.196 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.088 -9.383 -7.567 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.139 -8.147 -5.578 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.374 -9.759 -7.994 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.885 -8.098 -8.225 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.216 -10.417 -5.333 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.902 -10.330 -4.772 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.527 -11.057 -6.352 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.548 -8.247 -8.022 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.863 -7.329 -6.660 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.381 -9.015 -6.425 1.00 0.00 H new ATOM 214 N CYS A 18 -3.665 -8.173 -4.526 1.00 0.00 N ATOM 215 CA CYS A 18 -4.493 -8.335 -3.338 1.00 0.00 C ATOM 216 C CYS A 18 -5.725 -7.437 -3.408 1.00 0.00 C ATOM 217 O CYS A 18 -6.836 -7.865 -3.098 1.00 0.00 O ATOM 218 CB CYS A 18 -3.685 -8.013 -2.079 1.00 0.00 C ATOM 219 SG CYS A 18 -3.020 -6.318 -2.036 1.00 0.00 S ATOM 0 H CYS A 18 -2.999 -7.402 -4.474 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.823 -9.373 -3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.318 -8.166 -1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.858 -8.719 -2.001 1.00 0.00 H new ATOM 224 N GLY A 19 -5.519 -6.190 -3.818 1.00 0.00 N ATOM 225 CA GLY A 19 -6.622 -5.251 -3.921 1.00 0.00 C ATOM 226 C GLY A 19 -6.544 -4.149 -2.884 1.00 0.00 C ATOM 227 O GLY A 19 -7.566 -3.593 -2.480 1.00 0.00 O ATOM 0 H GLY A 19 -4.609 -5.812 -4.081 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.627 -4.809 -4.917 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.564 -5.788 -3.806 1.00 0.00 H new ATOM 231 N LYS A 20 -5.329 -3.832 -2.449 1.00 0.00 N ATOM 232 CA LYS A 20 -5.121 -2.789 -1.451 1.00 0.00 C ATOM 233 C LYS A 20 -5.044 -1.415 -2.109 1.00 0.00 C ATOM 234 O LYS A 20 -5.007 -1.304 -3.334 1.00 0.00 O ATOM 235 CB LYS A 20 -3.839 -3.060 -0.661 1.00 0.00 C ATOM 236 CG LYS A 20 -4.045 -3.966 0.541 1.00 0.00 C ATOM 237 CD LYS A 20 -2.944 -3.784 1.572 1.00 0.00 C ATOM 238 CE LYS A 20 -2.803 -5.012 2.459 1.00 0.00 C ATOM 239 NZ LYS A 20 -3.704 -4.948 3.642 1.00 0.00 N ATOM 0 H LYS A 20 -4.473 -4.283 -2.772 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.971 -2.799 -0.768 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.102 -3.513 -1.325 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.423 -2.111 -0.323 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.011 -3.752 0.998 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.070 -5.006 0.214 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.999 -3.589 1.066 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.162 -2.912 2.188 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.028 -5.907 1.879 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.770 -5.101 2.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.578 -5.803 4.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.472 -4.108 4.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.692 -4.889 3.323 1.00 0.00 H new ATOM 253 N SER A 21 -5.020 -0.371 -1.286 1.00 0.00 N ATOM 254 CA SER A 21 -4.950 0.996 -1.789 1.00 0.00 C ATOM 255 C SER A 21 -3.985 1.833 -0.954 1.00 0.00 C ATOM 256 O SER A 21 -3.958 1.731 0.273 1.00 0.00 O ATOM 257 CB SER A 21 -6.339 1.637 -1.778 1.00 0.00 C ATOM 258 OG SER A 21 -6.967 1.473 -0.519 1.00 0.00 O ATOM 0 H SER A 21 -5.048 -0.446 -0.269 1.00 0.00 H new ATOM 0 HA SER A 21 -4.581 0.962 -2.814 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.255 2.699 -2.010 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.956 1.188 -2.557 1.00 0.00 H new ATOM 0 HG SER A 21 -7.852 1.893 -0.538 1.00 0.00 H new ATOM 264 N PHE A 22 -3.193 2.659 -1.628 1.00 0.00 N ATOM 265 CA PHE A 22 -2.225 3.514 -0.950 1.00 0.00 C ATOM 266 C PHE A 22 -2.306 4.946 -1.469 1.00 0.00 C ATOM 267 O PHE A 22 -2.579 5.178 -2.647 1.00 0.00 O ATOM 268 CB PHE A 22 -0.808 2.969 -1.144 1.00 0.00 C ATOM 269 CG PHE A 22 -0.678 1.508 -0.820 1.00 0.00 C ATOM 270 CD1 PHE A 22 -1.013 0.544 -1.757 1.00 0.00 C ATOM 271 CD2 PHE A 22 -0.220 1.099 0.422 1.00 0.00 C ATOM 272 CE1 PHE A 22 -0.894 -0.801 -1.462 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.098 -0.245 0.722 1.00 0.00 C ATOM 274 CZ PHE A 22 -0.437 -1.196 -0.220 1.00 0.00 C ATOM 0 H PHE A 22 -3.202 2.755 -2.643 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.464 3.518 0.114 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.503 3.132 -2.178 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.120 3.535 -0.515 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.371 0.847 -2.730 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.045 1.838 1.164 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.158 -1.542 -2.202 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.262 -0.551 1.693 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.345 -2.246 0.014 1.00 0.00 H new ATOM 284 N THR A 23 -2.068 5.906 -0.580 1.00 0.00 N ATOM 285 CA THR A 23 -2.116 7.316 -0.946 1.00 0.00 C ATOM 286 C THR A 23 -0.745 7.817 -1.384 1.00 0.00 C ATOM 287 O THR A 23 -0.621 8.904 -1.949 1.00 0.00 O ATOM 288 CB THR A 23 -2.618 8.183 0.224 1.00 0.00 C ATOM 289 OG1 THR A 23 -1.864 7.893 1.407 1.00 0.00 O ATOM 290 CG2 THR A 23 -4.096 7.936 0.485 1.00 0.00 C ATOM 0 H THR A 23 -1.840 5.732 0.399 1.00 0.00 H new ATOM 0 HA THR A 23 -2.814 7.403 -1.778 1.00 0.00 H new ATOM 0 HB THR A 23 -2.483 9.231 -0.045 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.188 8.449 2.146 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.428 8.559 1.315 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.670 8.185 -0.408 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.251 6.886 0.735 1.00 0.00 H new ATOM 298 N LYS A 24 0.284 7.019 -1.120 1.00 0.00 N ATOM 299 CA LYS A 24 1.648 7.380 -1.488 1.00 0.00 C ATOM 300 C LYS A 24 2.270 6.314 -2.385 1.00 0.00 C ATOM 301 O LYS A 24 2.324 5.138 -2.023 1.00 0.00 O ATOM 302 CB LYS A 24 2.503 7.569 -0.234 1.00 0.00 C ATOM 303 CG LYS A 24 2.280 8.902 0.460 1.00 0.00 C ATOM 304 CD LYS A 24 3.145 9.996 -0.143 1.00 0.00 C ATOM 305 CE LYS A 24 4.596 9.862 0.291 1.00 0.00 C ATOM 306 NZ LYS A 24 4.787 10.249 1.716 1.00 0.00 N ATOM 0 H LYS A 24 0.199 6.117 -0.652 1.00 0.00 H new ATOM 0 HA LYS A 24 1.612 8.319 -2.041 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.287 6.763 0.468 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.555 7.482 -0.505 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.230 9.183 0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.505 8.803 1.522 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.084 9.952 -1.230 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.763 10.971 0.158 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.924 8.833 0.147 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.224 10.488 -0.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.804 10.324 1.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.329 11.166 1.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.361 9.527 2.332 1.00 0.00 H new ATOM 320 N LYS A 25 2.740 6.732 -3.555 1.00 0.00 N ATOM 321 CA LYS A 25 3.361 5.815 -4.503 1.00 0.00 C ATOM 322 C LYS A 25 4.364 4.904 -3.801 1.00 0.00 C ATOM 323 O LYS A 25 4.388 3.696 -4.033 1.00 0.00 O ATOM 324 CB LYS A 25 4.059 6.596 -5.618 1.00 0.00 C ATOM 325 CG LYS A 25 4.688 5.710 -6.679 1.00 0.00 C ATOM 326 CD LYS A 25 5.306 6.533 -7.797 1.00 0.00 C ATOM 327 CE LYS A 25 4.304 6.808 -8.908 1.00 0.00 C ATOM 328 NZ LYS A 25 4.861 7.719 -9.945 1.00 0.00 N ATOM 0 H LYS A 25 2.703 7.701 -3.870 1.00 0.00 H new ATOM 0 HA LYS A 25 2.577 5.196 -4.938 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.336 7.260 -6.093 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.832 7.227 -5.179 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.453 5.081 -6.223 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.932 5.043 -7.092 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.673 7.477 -7.395 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.167 6.005 -8.205 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.009 5.867 -9.372 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.403 7.250 -8.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.147 7.881 -10.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.119 8.627 -9.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.706 7.287 -10.369 1.00 0.00 H new ATOM 342 N SER A 26 5.190 5.493 -2.941 1.00 0.00 N ATOM 343 CA SER A 26 6.196 4.735 -2.208 1.00 0.00 C ATOM 344 C SER A 26 5.569 3.530 -1.512 1.00 0.00 C ATOM 345 O SER A 26 6.051 2.405 -1.643 1.00 0.00 O ATOM 346 CB SER A 26 6.888 5.629 -1.178 1.00 0.00 C ATOM 347 OG SER A 26 7.706 4.867 -0.307 1.00 0.00 O ATOM 0 H SER A 26 5.182 6.492 -2.736 1.00 0.00 H new ATOM 0 HA SER A 26 6.936 4.375 -2.923 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.494 6.376 -1.690 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.139 6.169 -0.599 1.00 0.00 H new ATOM 0 HG SER A 26 8.138 5.462 0.341 1.00 0.00 H new ATOM 353 N GLN A 27 4.492 3.776 -0.774 1.00 0.00 N ATOM 354 CA GLN A 27 3.799 2.712 -0.057 1.00 0.00 C ATOM 355 C GLN A 27 3.482 1.545 -0.987 1.00 0.00 C ATOM 356 O GLN A 27 3.718 0.385 -0.647 1.00 0.00 O ATOM 357 CB GLN A 27 2.509 3.246 0.569 1.00 0.00 C ATOM 358 CG GLN A 27 2.744 4.257 1.678 1.00 0.00 C ATOM 359 CD GLN A 27 2.998 3.602 3.022 1.00 0.00 C ATOM 360 OE1 GLN A 27 3.682 2.582 3.109 1.00 0.00 O ATOM 361 NE2 GLN A 27 2.446 4.186 4.079 1.00 0.00 N ATOM 0 H GLN A 27 4.080 4.702 -0.657 1.00 0.00 H new ATOM 0 HA GLN A 27 4.457 2.353 0.734 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.901 3.708 -0.209 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.935 2.409 0.967 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.596 4.885 1.417 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.877 4.913 1.756 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.886 5.031 3.961 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.582 3.790 5.009 1.00 0.00 H new ATOM 370 N LEU A 28 2.946 1.860 -2.161 1.00 0.00 N ATOM 371 CA LEU A 28 2.596 0.838 -3.141 1.00 0.00 C ATOM 372 C LEU A 28 3.834 0.067 -3.589 1.00 0.00 C ATOM 373 O LEU A 28 3.846 -1.165 -3.585 1.00 0.00 O ATOM 374 CB LEU A 28 1.914 1.476 -4.352 1.00 0.00 C ATOM 375 CG LEU A 28 1.583 0.535 -5.510 1.00 0.00 C ATOM 376 CD1 LEU A 28 0.388 -0.339 -5.163 1.00 0.00 C ATOM 377 CD2 LEU A 28 1.316 1.327 -6.782 1.00 0.00 C ATOM 0 H LEU A 28 2.744 2.815 -2.457 1.00 0.00 H new ATOM 0 HA LEU A 28 1.905 0.139 -2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.989 1.946 -4.017 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.558 2.271 -4.729 1.00 0.00 H new ATOM 0 HG LEU A 28 2.442 -0.113 -5.683 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.167 -1.002 -5.999 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.617 -0.934 -4.279 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.478 0.292 -4.962 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.082 0.641 -7.596 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.474 2.000 -6.622 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.201 1.909 -7.041 1.00 0.00 H new ATOM 389 N HIS A 29 4.875 0.799 -3.973 1.00 0.00 N ATOM 390 CA HIS A 29 6.119 0.184 -4.421 1.00 0.00 C ATOM 391 C HIS A 29 6.612 -0.845 -3.407 1.00 0.00 C ATOM 392 O HIS A 29 6.809 -2.014 -3.739 1.00 0.00 O ATOM 393 CB HIS A 29 7.190 1.252 -4.643 1.00 0.00 C ATOM 394 CG HIS A 29 7.196 1.814 -6.031 1.00 0.00 C ATOM 395 ND1 HIS A 29 7.600 3.100 -6.320 1.00 0.00 N ATOM 396 CD2 HIS A 29 6.847 1.256 -7.214 1.00 0.00 C ATOM 397 CE1 HIS A 29 7.497 3.310 -7.621 1.00 0.00 C ATOM 398 NE2 HIS A 29 7.043 2.206 -8.186 1.00 0.00 N ATOM 0 H HIS A 29 4.882 1.819 -3.983 1.00 0.00 H new ATOM 0 HA HIS A 29 5.924 -0.326 -5.365 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.035 2.063 -3.932 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.169 0.823 -4.429 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.482 0.251 -7.365 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.742 4.228 -8.134 1.00 0.00 H new ATOM 0 HE2 HIS A 29 6.867 2.080 -9.183 1.00 0.00 H new ATOM 406 N VAL A 30 6.810 -0.401 -2.170 1.00 0.00 N ATOM 407 CA VAL A 30 7.280 -1.283 -1.108 1.00 0.00 C ATOM 408 C VAL A 30 6.281 -2.403 -0.842 1.00 0.00 C ATOM 409 O VAL A 30 6.665 -3.533 -0.536 1.00 0.00 O ATOM 410 CB VAL A 30 7.524 -0.506 0.200 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.980 -1.448 1.303 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.543 0.601 -0.022 1.00 0.00 C ATOM 0 H VAL A 30 6.652 0.564 -1.879 1.00 0.00 H new ATOM 0 HA VAL A 30 8.222 -1.713 -1.447 1.00 0.00 H new ATOM 0 HB VAL A 30 6.585 -0.048 0.512 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.147 -0.882 2.219 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.213 -2.202 1.478 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.907 -1.937 1.004 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.704 1.140 0.912 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.485 0.167 -0.357 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.172 1.291 -0.780 1.00 0.00 H new ATOM 422 N HIS A 31 4.996 -2.084 -0.960 1.00 0.00 N ATOM 423 CA HIS A 31 3.940 -3.064 -0.733 1.00 0.00 C ATOM 424 C HIS A 31 4.065 -4.232 -1.707 1.00 0.00 C ATOM 425 O HIS A 31 4.107 -5.391 -1.297 1.00 0.00 O ATOM 426 CB HIS A 31 2.567 -2.408 -0.877 1.00 0.00 C ATOM 427 CG HIS A 31 1.460 -3.385 -1.133 1.00 0.00 C ATOM 428 ND1 HIS A 31 0.930 -4.196 -0.152 1.00 0.00 N ATOM 429 CD2 HIS A 31 0.783 -3.678 -2.268 1.00 0.00 C ATOM 430 CE1 HIS A 31 -0.025 -4.946 -0.673 1.00 0.00 C ATOM 431 NE2 HIS A 31 -0.134 -4.651 -1.955 1.00 0.00 N ATOM 0 H HIS A 31 4.661 -1.154 -1.212 1.00 0.00 H new ATOM 0 HA HIS A 31 4.045 -3.448 0.282 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.344 -1.848 0.031 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.601 -1.688 -1.695 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.228 -4.214 0.823 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.936 -3.230 -3.239 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.616 -5.676 -0.140 1.00 0.00 H new ATOM 439 N GLN A 32 4.122 -3.916 -2.997 1.00 0.00 N ATOM 440 CA GLN A 32 4.239 -4.940 -4.029 1.00 0.00 C ATOM 441 C GLN A 32 5.193 -6.047 -3.591 1.00 0.00 C ATOM 442 O GLN A 32 4.994 -7.216 -3.922 1.00 0.00 O ATOM 443 CB GLN A 32 4.727 -4.320 -5.339 1.00 0.00 C ATOM 444 CG GLN A 32 3.733 -3.351 -5.960 1.00 0.00 C ATOM 445 CD GLN A 32 3.902 -3.225 -7.462 1.00 0.00 C ATOM 446 OE1 GLN A 32 4.585 -4.033 -8.091 1.00 0.00 O ATOM 447 NE2 GLN A 32 3.278 -2.208 -8.044 1.00 0.00 N ATOM 0 H GLN A 32 4.089 -2.960 -3.352 1.00 0.00 H new ATOM 0 HA GLN A 32 3.252 -5.376 -4.187 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.666 -3.797 -5.157 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.939 -5.117 -6.052 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.719 -3.685 -5.739 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.853 -2.370 -5.501 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.722 -1.562 -7.483 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.354 -2.072 -9.052 1.00 0.00 H new ATOM 456 N GLN A 33 6.227 -5.670 -2.846 1.00 0.00 N ATOM 457 CA GLN A 33 7.212 -6.632 -2.364 1.00 0.00 C ATOM 458 C GLN A 33 6.534 -7.780 -1.624 1.00 0.00 C ATOM 459 O GLN A 33 6.815 -8.950 -1.883 1.00 0.00 O ATOM 460 CB GLN A 33 8.222 -5.942 -1.446 1.00 0.00 C ATOM 461 CG GLN A 33 8.970 -4.800 -2.114 1.00 0.00 C ATOM 462 CD GLN A 33 10.069 -4.231 -1.237 1.00 0.00 C ATOM 463 OE1 GLN A 33 10.021 -4.341 -0.012 1.00 0.00 O ATOM 464 NE2 GLN A 33 11.067 -3.618 -1.862 1.00 0.00 N ATOM 0 H GLN A 33 6.405 -4.706 -2.563 1.00 0.00 H new ATOM 0 HA GLN A 33 7.737 -7.041 -3.227 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.701 -5.560 -0.568 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.942 -6.680 -1.093 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.403 -5.153 -3.050 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.265 -4.008 -2.367 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.066 -3.550 -2.880 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.835 -3.215 -1.324 1.00 0.00 H new ATOM 473 N ILE A 34 5.641 -7.437 -0.702 1.00 0.00 N ATOM 474 CA ILE A 34 4.923 -8.439 0.076 1.00 0.00 C ATOM 475 C ILE A 34 4.518 -9.624 -0.795 1.00 0.00 C ATOM 476 O ILE A 34 4.362 -10.743 -0.305 1.00 0.00 O ATOM 477 CB ILE A 34 3.663 -7.846 0.733 1.00 0.00 C ATOM 478 CG1 ILE A 34 3.108 -8.809 1.785 1.00 0.00 C ATOM 479 CG2 ILE A 34 2.610 -7.540 -0.321 1.00 0.00 C ATOM 480 CD1 ILE A 34 2.360 -8.117 2.903 1.00 0.00 C ATOM 0 H ILE A 34 5.397 -6.473 -0.475 1.00 0.00 H new ATOM 0 HA ILE A 34 5.604 -8.779 0.856 1.00 0.00 H new ATOM 0 HB ILE A 34 3.934 -6.914 1.229 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.441 -9.521 1.298 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.931 -9.383 2.210 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.725 -7.121 0.159 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.009 -6.821 -1.036 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.340 -8.458 -0.842 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.995 -8.861 3.611 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.029 -7.426 3.415 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.516 -7.565 2.489 1.00 0.00 H new ATOM 492 N HIS A 35 4.352 -9.371 -2.089 1.00 0.00 N ATOM 493 CA HIS A 35 3.968 -10.417 -3.030 1.00 0.00 C ATOM 494 C HIS A 35 5.192 -10.985 -3.741 1.00 0.00 C ATOM 495 O HIS A 35 5.184 -11.178 -4.957 1.00 0.00 O ATOM 496 CB HIS A 35 2.975 -9.871 -4.056 1.00 0.00 C ATOM 497 CG HIS A 35 1.848 -9.096 -3.446 1.00 0.00 C ATOM 498 ND1 HIS A 35 0.992 -9.628 -2.505 1.00 0.00 N ATOM 499 CD2 HIS A 35 1.439 -7.821 -3.646 1.00 0.00 C ATOM 500 CE1 HIS A 35 0.104 -8.715 -2.154 1.00 0.00 C ATOM 501 NE2 HIS A 35 0.354 -7.609 -2.832 1.00 0.00 N ATOM 0 H HIS A 35 4.477 -8.450 -2.510 1.00 0.00 H new ATOM 0 HA HIS A 35 3.492 -11.220 -2.467 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.507 -9.230 -4.759 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.565 -10.702 -4.630 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.037 -10.578 -2.137 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.884 -7.104 -4.320 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.691 -8.850 -1.435 1.00 0.00 H new ATOM 509 N THR A 36 6.246 -11.250 -2.974 1.00 0.00 N ATOM 510 CA THR A 36 7.478 -11.794 -3.530 1.00 0.00 C ATOM 511 C THR A 36 7.568 -13.298 -3.302 1.00 0.00 C ATOM 512 O THR A 36 8.325 -13.995 -3.978 1.00 0.00 O ATOM 513 CB THR A 36 8.718 -11.118 -2.916 1.00 0.00 C ATOM 514 OG1 THR A 36 9.910 -11.758 -3.386 1.00 0.00 O ATOM 515 CG2 THR A 36 8.670 -11.179 -1.396 1.00 0.00 C ATOM 0 H THR A 36 6.270 -11.096 -1.966 1.00 0.00 H new ATOM 0 HA THR A 36 7.456 -11.593 -4.601 1.00 0.00 H new ATOM 0 HB THR A 36 8.723 -10.072 -3.223 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.693 -11.321 -2.992 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.556 -10.695 -0.984 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.777 -10.665 -1.039 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.642 -12.220 -1.074 1.00 0.00 H new ATOM 523 N GLY A 37 6.791 -13.795 -2.344 1.00 0.00 N ATOM 524 CA GLY A 37 6.797 -15.214 -2.044 1.00 0.00 C ATOM 525 C GLY A 37 8.188 -15.736 -1.739 1.00 0.00 C ATOM 526 O GLY A 37 8.937 -16.090 -2.648 1.00 0.00 O ATOM 0 H GLY A 37 6.157 -13.239 -1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.146 -15.405 -1.191 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.384 -15.763 -2.890 1.00 0.00 H new ATOM 530 N GLU A 38 8.533 -15.781 -0.456 1.00 0.00 N ATOM 531 CA GLU A 38 9.844 -16.260 -0.035 1.00 0.00 C ATOM 532 C GLU A 38 9.821 -16.693 1.428 1.00 0.00 C ATOM 533 O GLU A 38 9.204 -16.040 2.271 1.00 0.00 O ATOM 534 CB GLU A 38 10.900 -15.172 -0.240 1.00 0.00 C ATOM 535 CG GLU A 38 12.327 -15.688 -0.170 1.00 0.00 C ATOM 536 CD GLU A 38 13.334 -14.585 0.095 1.00 0.00 C ATOM 537 OE1 GLU A 38 13.609 -13.798 -0.835 1.00 0.00 O ATOM 538 OE2 GLU A 38 13.845 -14.509 1.232 1.00 0.00 O ATOM 0 H GLU A 38 7.923 -15.492 0.309 1.00 0.00 H new ATOM 0 HA GLU A 38 10.100 -17.124 -0.648 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.740 -14.701 -1.210 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.765 -14.399 0.516 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.400 -16.438 0.617 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.576 -16.185 -1.108 1.00 0.00 H new ATOM 545 N LYS A 39 10.496 -17.798 1.723 1.00 0.00 N ATOM 546 CA LYS A 39 10.555 -18.320 3.084 1.00 0.00 C ATOM 547 C LYS A 39 11.867 -17.932 3.759 1.00 0.00 C ATOM 548 O LYS A 39 12.910 -17.811 3.117 1.00 0.00 O ATOM 549 CB LYS A 39 10.404 -19.842 3.075 1.00 0.00 C ATOM 550 CG LYS A 39 9.011 -20.313 2.696 1.00 0.00 C ATOM 551 CD LYS A 39 8.089 -20.358 3.903 1.00 0.00 C ATOM 552 CE LYS A 39 6.637 -20.147 3.503 1.00 0.00 C ATOM 553 NZ LYS A 39 5.696 -20.662 4.537 1.00 0.00 N ATOM 0 H LYS A 39 11.011 -18.351 1.037 1.00 0.00 H new ATOM 0 HA LYS A 39 9.733 -17.883 3.650 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.125 -20.266 2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.653 -20.229 4.063 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.593 -19.645 1.943 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.071 -21.304 2.246 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.193 -21.319 4.406 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.386 -19.591 4.618 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.455 -19.084 3.344 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.445 -20.649 2.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.717 -20.499 4.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.852 -21.681 4.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.862 -20.165 5.435 1.00 0.00 H new ATOM 567 N PRO A 40 11.815 -17.733 5.084 1.00 0.00 N ATOM 568 CA PRO A 40 12.991 -17.359 5.875 1.00 0.00 C ATOM 569 C PRO A 40 14.002 -18.495 5.985 1.00 0.00 C ATOM 570 O PRO A 40 15.100 -18.313 6.510 1.00 0.00 O ATOM 571 CB PRO A 40 12.404 -17.029 7.250 1.00 0.00 C ATOM 572 CG PRO A 40 11.138 -17.812 7.318 1.00 0.00 C ATOM 573 CD PRO A 40 10.605 -17.860 5.913 1.00 0.00 C ATOM 0 HA PRO A 40 13.541 -16.534 5.422 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.088 -17.311 8.051 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.215 -15.961 7.354 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.320 -18.816 7.701 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.422 -17.339 7.991 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.078 -18.794 5.715 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.901 -17.050 5.723 1.00 0.00 H new ATOM 581 N SER A 41 13.623 -19.668 5.488 1.00 0.00 N ATOM 582 CA SER A 41 14.495 -20.836 5.534 1.00 0.00 C ATOM 583 C SER A 41 15.956 -20.430 5.364 1.00 0.00 C ATOM 584 O SER A 41 16.301 -19.681 4.450 1.00 0.00 O ATOM 585 CB SER A 41 14.101 -21.836 4.445 1.00 0.00 C ATOM 586 OG SER A 41 14.552 -23.141 4.765 1.00 0.00 O ATOM 0 H SER A 41 12.718 -19.835 5.049 1.00 0.00 H new ATOM 0 HA SER A 41 14.379 -21.308 6.510 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.018 -21.841 4.326 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.525 -21.525 3.490 1.00 0.00 H new ATOM 0 HG SER A 41 14.287 -23.762 4.055 1.00 0.00 H new ATOM 592 N GLY A 42 16.810 -20.930 6.251 1.00 0.00 N ATOM 593 CA GLY A 42 18.224 -20.609 6.183 1.00 0.00 C ATOM 594 C GLY A 42 18.921 -20.776 7.518 1.00 0.00 C ATOM 595 O GLY A 42 19.370 -19.809 8.133 1.00 0.00 O ATOM 0 H GLY A 42 16.548 -21.552 7.016 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.704 -21.250 5.443 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.344 -19.581 5.840 1.00 0.00 H new ATOM 599 N PRO A 43 19.019 -22.029 7.987 1.00 0.00 N ATOM 600 CA PRO A 43 19.665 -22.349 9.263 1.00 0.00 C ATOM 601 C PRO A 43 21.175 -22.145 9.216 1.00 0.00 C ATOM 602 O PRO A 43 21.913 -23.005 8.735 1.00 0.00 O ATOM 603 CB PRO A 43 19.331 -23.828 9.469 1.00 0.00 C ATOM 604 CG PRO A 43 19.107 -24.360 8.095 1.00 0.00 C ATOM 605 CD PRO A 43 18.506 -23.230 7.306 1.00 0.00 C ATOM 0 HA PRO A 43 19.317 -21.703 10.069 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.146 -24.352 9.969 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.444 -23.951 10.091 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.044 -24.693 7.648 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.439 -25.221 8.114 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.813 -23.262 6.261 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.417 -23.265 7.319 1.00 0.00 H new ATOM 613 N SER A 44 21.629 -21.001 9.717 1.00 0.00 N ATOM 614 CA SER A 44 23.052 -20.682 9.729 1.00 0.00 C ATOM 615 C SER A 44 23.544 -20.443 11.153 1.00 0.00 C ATOM 616 O SER A 44 24.391 -21.178 11.661 1.00 0.00 O ATOM 617 CB SER A 44 23.327 -19.448 8.868 1.00 0.00 C ATOM 618 OG SER A 44 24.632 -19.491 8.317 1.00 0.00 O ATOM 0 H SER A 44 21.032 -20.279 10.120 1.00 0.00 H new ATOM 0 HA SER A 44 23.593 -21.533 9.315 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.592 -19.390 8.065 1.00 0.00 H new ATOM 0 HB3 SER A 44 23.213 -18.547 9.471 1.00 0.00 H new ATOM 0 HG SER A 44 24.782 -18.692 7.770 1.00 0.00 H new ATOM 624 N SER A 45 23.005 -19.410 11.793 1.00 0.00 N ATOM 625 CA SER A 45 23.391 -19.070 13.157 1.00 0.00 C ATOM 626 C SER A 45 23.630 -20.330 13.984 1.00 0.00 C ATOM 627 O SER A 45 24.711 -20.527 14.536 1.00 0.00 O ATOM 628 CB SER A 45 22.310 -18.211 13.816 1.00 0.00 C ATOM 629 OG SER A 45 22.674 -17.861 15.140 1.00 0.00 O ATOM 0 H SER A 45 22.300 -18.794 11.388 1.00 0.00 H new ATOM 0 HA SER A 45 24.321 -18.502 13.115 1.00 0.00 H new ATOM 0 HB2 SER A 45 22.151 -17.307 13.228 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.365 -18.755 13.827 1.00 0.00 H new ATOM 0 HG SER A 45 21.968 -17.311 15.539 1.00 0.00 H new ATOM 635 N GLY A 46 22.611 -21.180 14.064 1.00 0.00 N ATOM 636 CA GLY A 46 22.729 -22.410 14.825 1.00 0.00 C ATOM 637 C GLY A 46 21.552 -22.632 15.754 1.00 0.00 C ATOM 638 O GLY A 46 21.695 -23.353 16.740 1.00 0.00 O ATOM 0 H GLY A 46 21.706 -21.039 13.615 1.00 0.00 H new ATOM 0 HA2 GLY A 46 22.810 -23.252 14.138 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.649 -22.386 15.409 1.00 0.00 H new TER 642 GLY A 46 HETATM 643 ZN ZN A 201 -0.949 -6.243 -3.048 1.00 0.00 ZN