USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=13 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.0226 X(o=-0.023,f=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -59:sc= 0.748 USER MOD Single : A 3 SER OG : rot 180:sc= -0.137 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= -0.0312 (180deg=-0.804) USER MOD Single : A 16 ASN : amide:sc= -0.162 K(o=-0.16,f=-2.7!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 25 ASN : amide:sc= -0.414 K(o=-0.41,f=-2.2!) USER MOD Single : A 36 THR OG1 : rot -96:sc= 1.26 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 10.628 -18.997 -4.109 1.00 0.00 N ATOM 2 CA GLY A 1 9.788 -18.020 -3.441 1.00 0.00 C ATOM 3 C GLY A 1 8.434 -18.584 -3.059 1.00 0.00 C ATOM 4 O GLY A 1 7.806 -19.295 -3.843 1.00 0.00 O ATOM 0 H1 GLY A 1 11.542 -18.563 -4.349 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.786 -19.809 -3.478 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.159 -19.321 -4.979 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.295 -17.662 -2.545 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.648 -17.159 -4.094 1.00 0.00 H new ATOM 8 N SER A 2 7.983 -18.267 -1.849 1.00 0.00 N ATOM 9 CA SER A 2 6.697 -18.752 -1.362 1.00 0.00 C ATOM 10 C SER A 2 6.582 -20.262 -1.542 1.00 0.00 C ATOM 11 O SER A 2 5.537 -20.773 -1.944 1.00 0.00 O ATOM 12 CB SER A 2 5.552 -18.050 -2.096 1.00 0.00 C ATOM 13 OG SER A 2 4.294 -18.463 -1.591 1.00 0.00 O ATOM 0 H SER A 2 8.489 -17.677 -1.189 1.00 0.00 H new ATOM 0 HA SER A 2 6.630 -18.525 -0.298 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.654 -16.970 -1.988 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.610 -18.270 -3.162 1.00 0.00 H new ATOM 0 HG SER A 2 4.203 -19.433 -1.694 1.00 0.00 H new ATOM 19 N SER A 3 7.665 -20.972 -1.241 1.00 0.00 N ATOM 20 CA SER A 3 7.688 -22.424 -1.372 1.00 0.00 C ATOM 21 C SER A 3 6.557 -23.060 -0.571 1.00 0.00 C ATOM 22 O SER A 3 5.757 -23.827 -1.106 1.00 0.00 O ATOM 23 CB SER A 3 9.035 -22.978 -0.903 1.00 0.00 C ATOM 24 OG SER A 3 9.299 -22.608 0.439 1.00 0.00 O ATOM 0 H SER A 3 8.538 -20.565 -0.905 1.00 0.00 H new ATOM 0 HA SER A 3 7.548 -22.671 -2.424 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.035 -24.064 -0.991 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.830 -22.606 -1.549 1.00 0.00 H new ATOM 0 HG SER A 3 10.164 -22.976 0.715 1.00 0.00 H new ATOM 30 N GLY A 4 6.497 -22.736 0.717 1.00 0.00 N ATOM 31 CA GLY A 4 5.461 -23.284 1.573 1.00 0.00 C ATOM 32 C GLY A 4 4.070 -23.063 1.013 1.00 0.00 C ATOM 33 O GLY A 4 3.771 -21.997 0.476 1.00 0.00 O ATOM 0 H GLY A 4 7.148 -22.104 1.183 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.631 -24.353 1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.529 -22.826 2.560 1.00 0.00 H new ATOM 37 N SER A 5 3.216 -24.075 1.137 1.00 0.00 N ATOM 38 CA SER A 5 1.850 -23.988 0.634 1.00 0.00 C ATOM 39 C SER A 5 0.878 -23.641 1.757 1.00 0.00 C ATOM 40 O SER A 5 0.407 -24.520 2.479 1.00 0.00 O ATOM 41 CB SER A 5 1.441 -25.309 -0.021 1.00 0.00 C ATOM 42 OG SER A 5 2.012 -25.438 -1.311 1.00 0.00 O ATOM 0 H SER A 5 3.446 -24.964 1.581 1.00 0.00 H new ATOM 0 HA SER A 5 1.813 -23.194 -0.112 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.759 -26.143 0.605 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.355 -25.361 -0.094 1.00 0.00 H new ATOM 0 HG SER A 5 1.737 -26.291 -1.707 1.00 0.00 H new ATOM 48 N SER A 6 0.583 -22.353 1.899 1.00 0.00 N ATOM 49 CA SER A 6 -0.330 -21.888 2.936 1.00 0.00 C ATOM 50 C SER A 6 -0.638 -20.404 2.763 1.00 0.00 C ATOM 51 O SER A 6 0.265 -19.569 2.742 1.00 0.00 O ATOM 52 CB SER A 6 0.270 -22.138 4.322 1.00 0.00 C ATOM 53 OG SER A 6 -0.666 -21.838 5.344 1.00 0.00 O ATOM 0 H SER A 6 0.963 -21.613 1.309 1.00 0.00 H new ATOM 0 HA SER A 6 -1.261 -22.447 2.844 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.582 -23.179 4.404 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.163 -21.526 4.451 1.00 0.00 H new ATOM 0 HG SER A 6 -0.260 -22.007 6.220 1.00 0.00 H new ATOM 59 N GLY A 7 -1.922 -20.083 2.640 1.00 0.00 N ATOM 60 CA GLY A 7 -2.328 -18.700 2.470 1.00 0.00 C ATOM 61 C GLY A 7 -3.409 -18.288 3.450 1.00 0.00 C ATOM 62 O GLY A 7 -4.578 -18.162 3.082 1.00 0.00 O ATOM 0 H GLY A 7 -2.688 -20.756 2.655 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.461 -18.052 2.597 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.690 -18.553 1.452 1.00 0.00 H new ATOM 66 N THR A 8 -3.020 -18.079 4.704 1.00 0.00 N ATOM 67 CA THR A 8 -3.965 -17.683 5.741 1.00 0.00 C ATOM 68 C THR A 8 -4.164 -16.171 5.753 1.00 0.00 C ATOM 69 O THR A 8 -3.228 -15.414 6.006 1.00 0.00 O ATOM 70 CB THR A 8 -3.493 -18.138 7.134 1.00 0.00 C ATOM 71 OG1 THR A 8 -3.375 -19.565 7.170 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.463 -17.678 8.212 1.00 0.00 C ATOM 0 H THR A 8 -2.057 -18.177 5.026 1.00 0.00 H new ATOM 0 HA THR A 8 -4.912 -18.170 5.510 1.00 0.00 H new ATOM 0 HB THR A 8 -2.519 -17.688 7.327 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.073 -19.846 8.059 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.108 -18.011 9.187 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.529 -16.590 8.202 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.448 -18.103 8.020 1.00 0.00 H new ATOM 80 N GLY A 9 -5.392 -15.739 5.480 1.00 0.00 N ATOM 81 CA GLY A 9 -5.692 -14.319 5.466 1.00 0.00 C ATOM 82 C GLY A 9 -4.976 -13.586 4.349 1.00 0.00 C ATOM 83 O GLY A 9 -3.800 -13.246 4.476 1.00 0.00 O ATOM 0 H GLY A 9 -6.184 -16.347 5.269 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.767 -14.179 5.357 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.409 -13.882 6.423 1.00 0.00 H new ATOM 87 N GLU A 10 -5.686 -13.343 3.252 1.00 0.00 N ATOM 88 CA GLU A 10 -5.108 -12.648 2.107 1.00 0.00 C ATOM 89 C GLU A 10 -6.097 -11.640 1.528 1.00 0.00 C ATOM 90 O GLU A 10 -7.193 -12.003 1.101 1.00 0.00 O ATOM 91 CB GLU A 10 -4.695 -13.651 1.029 1.00 0.00 C ATOM 92 CG GLU A 10 -3.547 -13.170 0.157 1.00 0.00 C ATOM 93 CD GLU A 10 -3.270 -14.099 -1.008 1.00 0.00 C ATOM 94 OE1 GLU A 10 -2.554 -15.103 -0.809 1.00 0.00 O ATOM 95 OE2 GLU A 10 -3.767 -13.823 -2.120 1.00 0.00 O ATOM 0 H GLU A 10 -6.661 -13.617 3.132 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.224 -12.109 2.449 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.409 -14.588 1.507 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.556 -13.866 0.396 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.777 -12.175 -0.224 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.647 -13.078 0.765 1.00 0.00 H new ATOM 102 N LYS A 11 -5.701 -10.372 1.518 1.00 0.00 N ATOM 103 CA LYS A 11 -6.550 -9.309 0.991 1.00 0.00 C ATOM 104 C LYS A 11 -6.046 -8.834 -0.368 1.00 0.00 C ATOM 105 O LYS A 11 -4.859 -8.923 -0.683 1.00 0.00 O ATOM 106 CB LYS A 11 -6.596 -8.133 1.969 1.00 0.00 C ATOM 107 CG LYS A 11 -7.062 -8.519 3.362 1.00 0.00 C ATOM 108 CD LYS A 11 -8.528 -8.916 3.370 1.00 0.00 C ATOM 109 CE LYS A 11 -9.176 -8.629 4.716 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.900 -9.708 5.705 1.00 0.00 N ATOM 0 H LYS A 11 -4.797 -10.055 1.869 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.556 -9.710 0.866 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.603 -7.689 2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.261 -7.367 1.572 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.458 -9.347 3.732 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.907 -7.682 4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.057 -8.373 2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.620 -9.977 3.140 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.806 -7.679 5.102 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.253 -8.523 4.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.358 -9.476 6.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.275 -10.610 5.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.873 -9.793 5.849 1.00 0.00 H new ATOM 124 N PRO A 12 -6.967 -8.317 -1.194 1.00 0.00 N ATOM 125 CA PRO A 12 -6.639 -7.815 -2.532 1.00 0.00 C ATOM 126 C PRO A 12 -5.818 -6.531 -2.485 1.00 0.00 C ATOM 127 O PRO A 12 -5.246 -6.111 -3.491 1.00 0.00 O ATOM 128 CB PRO A 12 -8.011 -7.550 -3.158 1.00 0.00 C ATOM 129 CG PRO A 12 -8.916 -7.312 -1.999 1.00 0.00 C ATOM 130 CD PRO A 12 -8.401 -8.180 -0.885 1.00 0.00 C ATOM 0 HA PRO A 12 -6.028 -8.522 -3.094 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.983 -6.686 -3.822 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.345 -8.400 -3.754 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.910 -6.261 -1.709 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.946 -7.568 -2.249 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.560 -7.719 0.090 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.902 -9.148 -0.865 1.00 0.00 H new ATOM 138 N TYR A 13 -5.764 -5.912 -1.311 1.00 0.00 N ATOM 139 CA TYR A 13 -5.014 -4.675 -1.133 1.00 0.00 C ATOM 140 C TYR A 13 -3.772 -4.908 -0.278 1.00 0.00 C ATOM 141 O TYR A 13 -3.862 -5.054 0.941 1.00 0.00 O ATOM 142 CB TYR A 13 -5.898 -3.606 -0.488 1.00 0.00 C ATOM 143 CG TYR A 13 -7.101 -3.230 -1.323 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.297 -3.928 -1.208 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.042 -2.176 -2.226 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.398 -3.588 -1.970 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.138 -1.828 -2.991 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.314 -2.537 -2.860 1.00 0.00 C ATOM 149 OH TYR A 13 -10.409 -2.194 -3.620 1.00 0.00 O ATOM 0 H TYR A 13 -6.231 -6.247 -0.468 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.696 -4.329 -2.116 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.238 -3.966 0.483 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.300 -2.713 -0.306 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.367 -4.750 -0.511 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.123 -1.619 -2.332 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.320 -4.142 -1.870 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.075 -1.005 -3.688 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.183 -1.433 -4.194 1.00 0.00 H new ATOM 159 N LYS A 14 -2.613 -4.941 -0.927 1.00 0.00 N ATOM 160 CA LYS A 14 -1.351 -5.154 -0.229 1.00 0.00 C ATOM 161 C LYS A 14 -0.293 -4.163 -0.703 1.00 0.00 C ATOM 162 O LYS A 14 -0.423 -3.563 -1.770 1.00 0.00 O ATOM 163 CB LYS A 14 -0.858 -6.586 -0.449 1.00 0.00 C ATOM 164 CG LYS A 14 0.243 -7.004 0.510 1.00 0.00 C ATOM 165 CD LYS A 14 0.231 -8.504 0.752 1.00 0.00 C ATOM 166 CE LYS A 14 1.108 -9.238 -0.251 1.00 0.00 C ATOM 167 NZ LYS A 14 0.515 -9.229 -1.617 1.00 0.00 N ATOM 0 H LYS A 14 -2.522 -4.823 -1.936 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.522 -4.995 0.836 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.699 -7.271 -0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.494 -6.683 -1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.211 -6.707 0.106 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.119 -6.480 1.458 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.580 -8.713 1.763 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.791 -8.876 0.684 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.094 -8.774 -0.280 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.250 -10.268 0.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.897 -10.025 -2.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.519 -9.321 -1.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.752 -8.335 -2.092 1.00 0.00 H new ATOM 181 N CYS A 15 0.755 -3.996 0.097 1.00 0.00 N ATOM 182 CA CYS A 15 1.837 -3.078 -0.241 1.00 0.00 C ATOM 183 C CYS A 15 2.904 -3.780 -1.075 1.00 0.00 C ATOM 184 O CYS A 15 3.514 -4.751 -0.632 1.00 0.00 O ATOM 185 CB CYS A 15 2.463 -2.505 1.032 1.00 0.00 C ATOM 186 SG CYS A 15 3.673 -1.176 0.732 1.00 0.00 S ATOM 0 H CYS A 15 0.878 -4.484 0.984 1.00 0.00 H new ATOM 0 HA CYS A 15 1.419 -2.262 -0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.670 -2.121 1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.953 -3.311 1.578 1.00 0.00 H new ATOM 191 N ASN A 16 3.124 -3.279 -2.287 1.00 0.00 N ATOM 192 CA ASN A 16 4.118 -3.857 -3.184 1.00 0.00 C ATOM 193 C ASN A 16 5.507 -3.297 -2.891 1.00 0.00 C ATOM 194 O ASN A 16 6.293 -3.052 -3.805 1.00 0.00 O ATOM 195 CB ASN A 16 3.742 -3.581 -4.641 1.00 0.00 C ATOM 196 CG ASN A 16 2.475 -4.303 -5.058 1.00 0.00 C ATOM 197 OD1 ASN A 16 1.644 -4.655 -4.220 1.00 0.00 O ATOM 198 ND2 ASN A 16 2.322 -4.528 -6.358 1.00 0.00 N ATOM 0 H ASN A 16 2.627 -2.475 -2.670 1.00 0.00 H new ATOM 0 HA ASN A 16 4.138 -4.934 -3.018 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.609 -2.508 -4.782 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.562 -3.888 -5.290 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.490 -5.010 -6.698 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.037 -4.218 -7.017 1.00 0.00 H new ATOM 205 N GLU A 17 5.801 -3.099 -1.610 1.00 0.00 N ATOM 206 CA GLU A 17 7.095 -2.568 -1.197 1.00 0.00 C ATOM 207 C GLU A 17 7.689 -3.402 -0.066 1.00 0.00 C ATOM 208 O GLU A 17 8.873 -3.739 -0.083 1.00 0.00 O ATOM 209 CB GLU A 17 6.954 -1.111 -0.752 1.00 0.00 C ATOM 210 CG GLU A 17 6.651 -0.153 -1.892 1.00 0.00 C ATOM 211 CD GLU A 17 7.640 -0.274 -3.034 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.803 -0.649 -2.774 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.253 0.008 -4.188 1.00 0.00 O ATOM 0 H GLU A 17 5.161 -3.298 -0.841 1.00 0.00 H new ATOM 0 HA GLU A 17 7.769 -2.615 -2.052 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.159 -1.042 -0.010 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.876 -0.799 -0.262 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.645 -0.345 -2.266 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.661 0.870 -1.515 1.00 0.00 H new ATOM 220 N CYS A 18 6.859 -3.731 0.918 1.00 0.00 N ATOM 221 CA CYS A 18 7.300 -4.524 2.059 1.00 0.00 C ATOM 222 C CYS A 18 6.477 -5.804 2.183 1.00 0.00 C ATOM 223 O CYS A 18 7.026 -6.895 2.330 1.00 0.00 O ATOM 224 CB CYS A 18 7.190 -3.707 3.348 1.00 0.00 C ATOM 225 SG CYS A 18 5.518 -3.064 3.680 1.00 0.00 S ATOM 0 H CYS A 18 5.876 -3.460 0.948 1.00 0.00 H new ATOM 0 HA CYS A 18 8.343 -4.797 1.898 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.502 -4.329 4.187 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.886 -2.870 3.295 1.00 0.00 H new ATOM 230 N GLY A 19 5.157 -5.660 2.121 1.00 0.00 N ATOM 231 CA GLY A 19 4.280 -6.811 2.228 1.00 0.00 C ATOM 232 C GLY A 19 3.273 -6.672 3.353 1.00 0.00 C ATOM 233 O GLY A 19 3.300 -7.434 4.319 1.00 0.00 O ATOM 0 H GLY A 19 4.679 -4.767 1.999 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.750 -6.949 1.285 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.880 -7.707 2.390 1.00 0.00 H new ATOM 237 N LYS A 20 2.384 -5.693 3.230 1.00 0.00 N ATOM 238 CA LYS A 20 1.363 -5.453 4.244 1.00 0.00 C ATOM 239 C LYS A 20 -0.001 -5.228 3.601 1.00 0.00 C ATOM 240 O LYS A 20 -0.126 -4.477 2.633 1.00 0.00 O ATOM 241 CB LYS A 20 1.741 -4.243 5.101 1.00 0.00 C ATOM 242 CG LYS A 20 0.860 -4.066 6.326 1.00 0.00 C ATOM 243 CD LYS A 20 1.289 -2.866 7.153 1.00 0.00 C ATOM 244 CE LYS A 20 0.255 -2.522 8.214 1.00 0.00 C ATOM 245 NZ LYS A 20 0.779 -1.538 9.201 1.00 0.00 N ATOM 0 H LYS A 20 2.349 -5.052 2.437 1.00 0.00 H new ATOM 0 HA LYS A 20 1.303 -6.336 4.880 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.778 -4.345 5.421 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.683 -3.343 4.489 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.177 -3.942 6.014 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.903 -4.966 6.939 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.246 -3.075 7.631 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.440 -2.007 6.499 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.636 -2.116 7.735 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.048 -3.431 8.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.044 -1.330 9.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.614 -1.935 9.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.045 -0.661 8.709 1.00 0.00 H new ATOM 259 N VAL A 21 -1.022 -5.881 4.146 1.00 0.00 N ATOM 260 CA VAL A 21 -2.378 -5.750 3.626 1.00 0.00 C ATOM 261 C VAL A 21 -3.223 -4.845 4.517 1.00 0.00 C ATOM 262 O VAL A 21 -2.955 -4.707 5.711 1.00 0.00 O ATOM 263 CB VAL A 21 -3.069 -7.121 3.505 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.249 -8.056 2.628 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.292 -7.728 4.882 1.00 0.00 C ATOM 0 H VAL A 21 -0.936 -6.506 4.947 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.294 -5.305 2.634 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.042 -6.979 3.034 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.752 -9.020 2.554 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.145 -7.623 1.633 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.262 -8.195 3.068 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.781 -8.696 4.778 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.332 -7.858 5.382 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.923 -7.065 5.474 1.00 0.00 H new ATOM 275 N PHE A 22 -4.244 -4.231 3.929 1.00 0.00 N ATOM 276 CA PHE A 22 -5.129 -3.339 4.669 1.00 0.00 C ATOM 277 C PHE A 22 -6.590 -3.612 4.324 1.00 0.00 C ATOM 278 O PHE A 22 -6.901 -4.129 3.250 1.00 0.00 O ATOM 279 CB PHE A 22 -4.786 -1.879 4.365 1.00 0.00 C ATOM 280 CG PHE A 22 -3.367 -1.515 4.697 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.330 -1.876 3.853 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.071 -0.812 5.854 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.023 -1.543 4.156 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.766 -0.476 6.163 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.741 -0.841 5.312 1.00 0.00 C ATOM 0 H PHE A 22 -4.479 -4.335 2.942 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.985 -3.526 5.733 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.965 -1.685 3.307 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.460 -1.231 4.926 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.545 -2.424 2.948 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.869 -0.523 6.522 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.223 -1.831 3.490 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.548 0.071 7.068 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.279 -0.578 5.550 1.00 0.00 H new ATOM 295 N THR A 23 -7.484 -3.262 5.243 1.00 0.00 N ATOM 296 CA THR A 23 -8.912 -3.471 5.039 1.00 0.00 C ATOM 297 C THR A 23 -9.486 -2.439 4.074 1.00 0.00 C ATOM 298 O THR A 23 -10.435 -2.721 3.343 1.00 0.00 O ATOM 299 CB THR A 23 -9.686 -3.400 6.368 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.095 -3.477 6.120 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.368 -2.111 7.112 1.00 0.00 C ATOM 0 H THR A 23 -7.244 -2.832 6.136 1.00 0.00 H new ATOM 0 HA THR A 23 -9.028 -4.468 4.613 1.00 0.00 H new ATOM 0 HB THR A 23 -9.379 -4.244 6.986 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.580 -3.433 6.971 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.927 -2.084 8.048 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.300 -2.068 7.326 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.649 -1.257 6.496 1.00 0.00 H new ATOM 309 N GLN A 24 -8.903 -1.244 4.077 1.00 0.00 N ATOM 310 CA GLN A 24 -9.357 -0.171 3.201 1.00 0.00 C ATOM 311 C GLN A 24 -8.242 0.274 2.262 1.00 0.00 C ATOM 312 O GLN A 24 -7.078 -0.077 2.454 1.00 0.00 O ATOM 313 CB GLN A 24 -9.848 1.018 4.029 1.00 0.00 C ATOM 314 CG GLN A 24 -11.277 0.865 4.526 1.00 0.00 C ATOM 315 CD GLN A 24 -11.633 1.875 5.599 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.134 3.001 5.598 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.500 1.477 6.523 1.00 0.00 N ATOM 0 H GLN A 24 -8.116 -0.995 4.676 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.182 -0.552 2.600 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.187 1.152 4.885 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.777 1.924 3.427 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.963 0.975 3.686 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.415 -0.142 4.920 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.889 0.535 6.485 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.777 2.114 7.270 1.00 0.00 H new ATOM 326 N ASN A 25 -8.605 1.050 1.245 1.00 0.00 N ATOM 327 CA ASN A 25 -7.634 1.542 0.275 1.00 0.00 C ATOM 328 C ASN A 25 -6.901 2.768 0.813 1.00 0.00 C ATOM 329 O ASN A 25 -5.671 2.818 0.812 1.00 0.00 O ATOM 330 CB ASN A 25 -8.330 1.889 -1.043 1.00 0.00 C ATOM 331 CG ASN A 25 -7.566 2.924 -1.845 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.607 4.116 -1.540 1.00 0.00 O ATOM 333 ND2 ASN A 25 -6.864 2.473 -2.879 1.00 0.00 N ATOM 0 H ASN A 25 -9.564 1.351 1.072 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.904 0.753 0.097 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.445 0.984 -1.639 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.332 2.263 -0.834 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.331 3.123 -3.456 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.858 1.476 -3.096 1.00 0.00 H new ATOM 340 N SER A 26 -7.665 3.753 1.273 1.00 0.00 N ATOM 341 CA SER A 26 -7.089 4.980 1.811 1.00 0.00 C ATOM 342 C SER A 26 -5.974 4.666 2.804 1.00 0.00 C ATOM 343 O SER A 26 -4.923 5.308 2.799 1.00 0.00 O ATOM 344 CB SER A 26 -8.171 5.821 2.491 1.00 0.00 C ATOM 345 OG SER A 26 -8.878 5.060 3.454 1.00 0.00 O ATOM 0 H SER A 26 -8.685 3.726 1.284 1.00 0.00 H new ATOM 0 HA SER A 26 -6.665 5.547 0.982 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.715 6.687 2.971 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.866 6.201 1.742 1.00 0.00 H new ATOM 0 HG SER A 26 -9.563 5.620 3.875 1.00 0.00 H new ATOM 351 N HIS A 27 -6.211 3.674 3.656 1.00 0.00 N ATOM 352 CA HIS A 27 -5.227 3.273 4.655 1.00 0.00 C ATOM 353 C HIS A 27 -3.902 2.903 3.996 1.00 0.00 C ATOM 354 O HIS A 27 -2.847 3.420 4.366 1.00 0.00 O ATOM 355 CB HIS A 27 -5.750 2.091 5.472 1.00 0.00 C ATOM 356 CG HIS A 27 -6.802 2.470 6.469 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.105 1.701 7.572 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.621 3.546 6.526 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.067 2.286 8.263 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.397 3.408 7.650 1.00 0.00 N ATOM 0 H HIS A 27 -7.076 3.133 3.675 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.058 4.119 5.321 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.158 1.343 4.793 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.916 1.625 5.996 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.657 4.361 5.819 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.508 1.910 9.174 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.112 4.065 7.961 1.00 0.00 H new ATOM 368 N LEU A 28 -3.963 2.006 3.018 1.00 0.00 N ATOM 369 CA LEU A 28 -2.767 1.567 2.307 1.00 0.00 C ATOM 370 C LEU A 28 -2.063 2.747 1.645 1.00 0.00 C ATOM 371 O LEU A 28 -0.860 2.942 1.819 1.00 0.00 O ATOM 372 CB LEU A 28 -3.133 0.520 1.253 1.00 0.00 C ATOM 373 CG LEU A 28 -2.031 0.157 0.257 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.852 -0.482 0.976 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.570 -0.774 -0.819 1.00 0.00 C ATOM 0 H LEU A 28 -4.828 1.569 2.699 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.086 1.122 3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.445 -0.389 1.766 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.996 0.883 0.694 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.685 1.072 -0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.077 -0.734 0.252 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.450 0.218 1.709 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.183 -1.388 1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.772 -1.022 -1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.943 -1.688 -0.356 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.382 -0.281 -1.354 1.00 0.00 H new ATOM 387 N VAL A 29 -2.821 3.532 0.887 1.00 0.00 N ATOM 388 CA VAL A 29 -2.270 4.696 0.202 1.00 0.00 C ATOM 389 C VAL A 29 -1.366 5.502 1.128 1.00 0.00 C ATOM 390 O VAL A 29 -0.323 6.005 0.710 1.00 0.00 O ATOM 391 CB VAL A 29 -3.386 5.612 -0.334 1.00 0.00 C ATOM 392 CG1 VAL A 29 -2.792 6.838 -1.011 1.00 0.00 C ATOM 393 CG2 VAL A 29 -4.288 4.848 -1.292 1.00 0.00 C ATOM 0 H VAL A 29 -3.818 3.384 0.731 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.684 4.321 -0.637 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.991 5.949 0.508 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.596 7.473 -1.383 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.192 7.396 -0.292 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.162 6.525 -1.843 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.071 5.511 -1.661 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.698 4.480 -2.132 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.742 4.005 -0.770 1.00 0.00 H new ATOM 403 N ARG A 30 -1.773 5.620 2.387 1.00 0.00 N ATOM 404 CA ARG A 30 -1.000 6.366 3.373 1.00 0.00 C ATOM 405 C ARG A 30 0.227 5.574 3.814 1.00 0.00 C ATOM 406 O ARG A 30 1.309 6.134 3.993 1.00 0.00 O ATOM 407 CB ARG A 30 -1.869 6.700 4.587 1.00 0.00 C ATOM 408 CG ARG A 30 -2.740 7.930 4.394 1.00 0.00 C ATOM 409 CD ARG A 30 -3.689 8.131 5.565 1.00 0.00 C ATOM 410 NE ARG A 30 -4.884 8.877 5.179 1.00 0.00 N ATOM 411 CZ ARG A 30 -5.885 9.141 6.011 1.00 0.00 C ATOM 412 NH1 ARG A 30 -5.835 8.722 7.268 1.00 0.00 N ATOM 413 NH2 ARG A 30 -6.940 9.825 5.586 1.00 0.00 N ATOM 0 H ARG A 30 -2.633 5.209 2.749 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.665 7.294 2.909 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.507 5.845 4.812 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.225 6.854 5.453 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.108 8.811 4.282 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.314 7.830 3.473 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.981 7.160 5.966 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.172 8.663 6.364 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.953 9.213 4.219 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.026 8.195 7.598 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.605 8.926 7.905 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.983 10.148 4.620 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.708 10.027 6.226 1.00 0.00 H new ATOM 427 N HIS A 31 0.051 4.268 3.989 1.00 0.00 N ATOM 428 CA HIS A 31 1.144 3.399 4.409 1.00 0.00 C ATOM 429 C HIS A 31 2.385 3.633 3.552 1.00 0.00 C ATOM 430 O HIS A 31 3.472 3.882 4.072 1.00 0.00 O ATOM 431 CB HIS A 31 0.720 1.933 4.323 1.00 0.00 C ATOM 432 CG HIS A 31 1.866 0.972 4.397 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.473 0.615 5.583 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.515 0.291 3.424 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.447 -0.243 5.335 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.493 -0.456 4.033 1.00 0.00 N ATOM 0 H HIS A 31 -0.838 3.789 3.846 1.00 0.00 H new ATOM 0 HA HIS A 31 1.388 3.639 5.444 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.023 1.717 5.133 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.182 1.773 3.388 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.211 0.959 6.507 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.303 0.328 2.366 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.095 -0.693 6.072 1.00 0.00 H new ATOM 444 N ARG A 32 2.213 3.551 2.237 1.00 0.00 N ATOM 445 CA ARG A 32 3.319 3.751 1.308 1.00 0.00 C ATOM 446 C ARG A 32 4.145 4.973 1.702 1.00 0.00 C ATOM 447 O ARG A 32 5.310 5.095 1.326 1.00 0.00 O ATOM 448 CB ARG A 32 2.792 3.917 -0.118 1.00 0.00 C ATOM 449 CG ARG A 32 2.597 2.600 -0.852 1.00 0.00 C ATOM 450 CD ARG A 32 1.198 2.045 -0.639 1.00 0.00 C ATOM 451 NE ARG A 32 0.260 2.520 -1.653 1.00 0.00 N ATOM 452 CZ ARG A 32 0.108 1.945 -2.840 1.00 0.00 C ATOM 453 NH1 ARG A 32 0.828 0.879 -3.161 1.00 0.00 N ATOM 454 NH2 ARG A 32 -0.766 2.436 -3.710 1.00 0.00 N ATOM 0 H ARG A 32 1.319 3.348 1.791 1.00 0.00 H new ATOM 0 HA ARG A 32 3.960 2.871 1.351 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.841 4.449 -0.085 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.486 4.539 -0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.773 2.747 -1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.334 1.876 -0.504 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.233 0.956 -0.660 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.840 2.334 0.349 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.309 3.338 -1.437 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.501 0.499 -2.495 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.709 0.439 -4.074 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.322 3.256 -3.467 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.882 1.993 -4.622 1.00 0.00 H new ATOM 468 N GLY A 33 3.531 5.876 2.461 1.00 0.00 N ATOM 469 CA GLY A 33 4.224 7.076 2.892 1.00 0.00 C ATOM 470 C GLY A 33 5.563 6.774 3.535 1.00 0.00 C ATOM 471 O GLY A 33 6.510 7.550 3.406 1.00 0.00 O ATOM 0 H GLY A 33 2.567 5.798 2.785 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.376 7.732 2.035 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.598 7.618 3.601 1.00 0.00 H new ATOM 475 N ILE A 34 5.642 5.644 4.230 1.00 0.00 N ATOM 476 CA ILE A 34 6.875 5.242 4.895 1.00 0.00 C ATOM 477 C ILE A 34 7.956 4.884 3.881 1.00 0.00 C ATOM 478 O ILE A 34 9.148 4.922 4.187 1.00 0.00 O ATOM 479 CB ILE A 34 6.645 4.039 5.829 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.322 2.786 5.012 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.524 4.340 6.813 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.558 1.496 5.766 1.00 0.00 C ATOM 0 H ILE A 34 4.867 4.991 4.347 1.00 0.00 H new ATOM 0 HA ILE A 34 7.205 6.095 5.488 1.00 0.00 H new ATOM 0 HB ILE A 34 7.559 3.856 6.394 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.280 2.827 4.696 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.930 2.785 4.107 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.373 3.481 7.466 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.791 5.210 7.413 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.604 4.545 6.265 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.308 0.650 5.126 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.606 1.433 6.059 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.930 1.475 6.657 1.00 0.00 H new ATOM 494 N HIS A 35 7.531 4.536 2.670 1.00 0.00 N ATOM 495 CA HIS A 35 8.463 4.173 1.608 1.00 0.00 C ATOM 496 C HIS A 35 8.872 5.402 0.800 1.00 0.00 C ATOM 497 O HIS A 35 8.678 5.452 -0.415 1.00 0.00 O ATOM 498 CB HIS A 35 7.835 3.128 0.685 1.00 0.00 C ATOM 499 CG HIS A 35 7.516 1.836 1.373 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.358 0.744 1.351 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.441 1.466 2.107 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.813 -0.243 2.040 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.650 0.170 2.509 1.00 0.00 N ATOM 0 H HIS A 35 6.548 4.498 2.400 1.00 0.00 H new ATOM 0 HA HIS A 35 9.355 3.750 2.070 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.920 3.537 0.256 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.516 2.931 -0.143 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.260 0.704 0.877 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.579 2.076 2.334 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.245 -1.221 2.193 1.00 0.00 H new ATOM 511 N THR A 36 9.438 6.391 1.484 1.00 0.00 N ATOM 512 CA THR A 36 9.872 7.620 0.831 1.00 0.00 C ATOM 513 C THR A 36 11.244 8.054 1.334 1.00 0.00 C ATOM 514 O THR A 36 11.530 7.984 2.528 1.00 0.00 O ATOM 515 CB THR A 36 8.868 8.765 1.063 1.00 0.00 C ATOM 516 OG1 THR A 36 8.676 8.972 2.467 1.00 0.00 O ATOM 517 CG2 THR A 36 7.532 8.454 0.404 1.00 0.00 C ATOM 0 H THR A 36 9.607 6.365 2.490 1.00 0.00 H new ATOM 0 HA THR A 36 9.929 7.407 -0.237 1.00 0.00 H new ATOM 0 HB THR A 36 9.275 9.672 0.615 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.881 8.482 2.764 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.839 9.276 0.581 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.677 8.326 -0.669 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.122 7.537 0.827 1.00 0.00 H new ATOM 525 N GLY A 37 12.092 8.505 0.413 1.00 0.00 N ATOM 526 CA GLY A 37 13.424 8.945 0.783 1.00 0.00 C ATOM 527 C GLY A 37 14.479 7.891 0.510 1.00 0.00 C ATOM 528 O GLY A 37 15.504 8.176 -0.109 1.00 0.00 O ATOM 0 H GLY A 37 11.879 8.573 -0.582 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.670 9.852 0.231 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.437 9.202 1.842 1.00 0.00 H new ATOM 532 N GLU A 38 14.229 6.671 0.974 1.00 0.00 N ATOM 533 CA GLU A 38 15.168 5.572 0.778 1.00 0.00 C ATOM 534 C GLU A 38 15.352 5.273 -0.707 1.00 0.00 C ATOM 535 O GLU A 38 16.215 4.483 -1.091 1.00 0.00 O ATOM 536 CB GLU A 38 14.678 4.318 1.505 1.00 0.00 C ATOM 537 CG GLU A 38 15.768 3.285 1.737 1.00 0.00 C ATOM 538 CD GLU A 38 15.412 2.297 2.831 1.00 0.00 C ATOM 539 OE1 GLU A 38 15.678 2.598 4.013 1.00 0.00 O ATOM 540 OE2 GLU A 38 14.867 1.222 2.504 1.00 0.00 O ATOM 0 H GLU A 38 13.385 6.418 1.488 1.00 0.00 H new ATOM 0 HA GLU A 38 16.130 5.871 1.193 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.253 4.608 2.466 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.875 3.863 0.926 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.953 2.743 0.810 1.00 0.00 H new ATOM 0 HG3 GLU A 38 16.696 3.794 2.000 1.00 0.00 H new ATOM 547 N LYS A 39 14.534 5.909 -1.539 1.00 0.00 N ATOM 548 CA LYS A 39 14.606 5.714 -2.982 1.00 0.00 C ATOM 549 C LYS A 39 14.671 4.229 -3.327 1.00 0.00 C ATOM 550 O LYS A 39 15.568 3.771 -4.034 1.00 0.00 O ATOM 551 CB LYS A 39 15.827 6.436 -3.555 1.00 0.00 C ATOM 552 CG LYS A 39 15.639 7.937 -3.688 1.00 0.00 C ATOM 553 CD LYS A 39 16.890 8.610 -4.228 1.00 0.00 C ATOM 554 CE LYS A 39 16.562 9.925 -4.918 1.00 0.00 C ATOM 555 NZ LYS A 39 16.397 11.037 -3.941 1.00 0.00 N ATOM 0 H LYS A 39 13.813 6.565 -1.238 1.00 0.00 H new ATOM 0 HA LYS A 39 13.703 6.133 -3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.687 6.241 -2.915 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.058 6.019 -4.535 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.799 8.142 -4.352 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.388 8.361 -2.716 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.589 8.791 -3.411 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.388 7.943 -4.932 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.356 10.174 -5.621 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.646 9.812 -5.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.174 11.916 -4.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.622 10.811 -3.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.279 11.162 -3.405 1.00 0.00 H new ATOM 569 N PRO A 40 13.698 3.459 -2.818 1.00 0.00 N ATOM 570 CA PRO A 40 13.622 2.016 -3.061 1.00 0.00 C ATOM 571 C PRO A 40 13.259 1.689 -4.505 1.00 0.00 C ATOM 572 O PRO A 40 12.453 2.384 -5.125 1.00 0.00 O ATOM 573 CB PRO A 40 12.512 1.554 -2.113 1.00 0.00 C ATOM 574 CG PRO A 40 11.663 2.761 -1.908 1.00 0.00 C ATOM 575 CD PRO A 40 12.596 3.939 -1.966 1.00 0.00 C ATOM 0 HA PRO A 40 14.579 1.524 -2.891 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.938 0.735 -2.545 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.922 1.193 -1.170 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.895 2.833 -2.678 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.149 2.718 -0.948 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.110 4.816 -2.394 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.949 4.222 -0.974 1.00 0.00 H new ATOM 583 N SER A 41 13.858 0.628 -5.036 1.00 0.00 N ATOM 584 CA SER A 41 13.600 0.212 -6.410 1.00 0.00 C ATOM 585 C SER A 41 13.063 -1.215 -6.453 1.00 0.00 C ATOM 586 O SER A 41 12.072 -1.497 -7.126 1.00 0.00 O ATOM 587 CB SER A 41 14.879 0.313 -7.244 1.00 0.00 C ATOM 588 OG SER A 41 15.955 -0.356 -6.611 1.00 0.00 O ATOM 0 H SER A 41 14.525 0.041 -4.536 1.00 0.00 H new ATOM 0 HA SER A 41 12.847 0.878 -6.830 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.709 -0.118 -8.230 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.137 1.361 -7.395 1.00 0.00 H new ATOM 0 HG SER A 41 16.760 -0.278 -7.165 1.00 0.00 H new ATOM 594 N GLY A 42 13.724 -2.112 -5.729 1.00 0.00 N ATOM 595 CA GLY A 42 13.300 -3.500 -5.697 1.00 0.00 C ATOM 596 C GLY A 42 12.571 -3.854 -4.416 1.00 0.00 C ATOM 597 O GLY A 42 12.896 -3.361 -3.336 1.00 0.00 O ATOM 0 H GLY A 42 14.546 -1.903 -5.163 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.649 -3.697 -6.548 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.172 -4.146 -5.806 1.00 0.00 H new ATOM 601 N PRO A 43 11.560 -4.729 -4.528 1.00 0.00 N ATOM 602 CA PRO A 43 10.762 -5.167 -3.379 1.00 0.00 C ATOM 603 C PRO A 43 11.556 -6.057 -2.428 1.00 0.00 C ATOM 604 O PRO A 43 12.049 -7.115 -2.819 1.00 0.00 O ATOM 605 CB PRO A 43 9.620 -5.957 -4.022 1.00 0.00 C ATOM 606 CG PRO A 43 10.170 -6.429 -5.324 1.00 0.00 C ATOM 607 CD PRO A 43 11.119 -5.357 -5.785 1.00 0.00 C ATOM 0 HA PRO A 43 10.428 -4.327 -2.770 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.316 -6.794 -3.394 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.739 -5.332 -4.168 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.685 -7.383 -5.208 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.373 -6.584 -6.051 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.958 -5.775 -6.341 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.627 -4.640 -6.442 1.00 0.00 H new ATOM 615 N SER A 44 11.674 -5.621 -1.178 1.00 0.00 N ATOM 616 CA SER A 44 12.411 -6.376 -0.172 1.00 0.00 C ATOM 617 C SER A 44 12.094 -7.866 -0.271 1.00 0.00 C ATOM 618 O SER A 44 10.974 -8.293 0.011 1.00 0.00 O ATOM 619 CB SER A 44 12.074 -5.864 1.230 1.00 0.00 C ATOM 620 OG SER A 44 12.820 -6.552 2.218 1.00 0.00 O ATOM 0 H SER A 44 11.269 -4.749 -0.838 1.00 0.00 H new ATOM 0 HA SER A 44 13.476 -6.235 -0.356 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.283 -4.796 1.290 1.00 0.00 H new ATOM 0 HB3 SER A 44 11.008 -5.991 1.420 1.00 0.00 H new ATOM 0 HG SER A 44 12.587 -6.205 3.104 1.00 0.00 H new ATOM 626 N SER A 45 13.088 -8.650 -0.673 1.00 0.00 N ATOM 627 CA SER A 45 12.916 -10.092 -0.813 1.00 0.00 C ATOM 628 C SER A 45 12.552 -10.728 0.525 1.00 0.00 C ATOM 629 O SER A 45 12.983 -10.269 1.582 1.00 0.00 O ATOM 630 CB SER A 45 14.194 -10.728 -1.362 1.00 0.00 C ATOM 631 OG SER A 45 15.299 -10.467 -0.514 1.00 0.00 O ATOM 0 H SER A 45 14.021 -8.312 -0.908 1.00 0.00 H new ATOM 0 HA SER A 45 12.100 -10.270 -1.514 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.054 -11.804 -1.462 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.398 -10.339 -2.360 1.00 0.00 H new ATOM 0 HG SER A 45 16.103 -10.886 -0.886 1.00 0.00 H new ATOM 637 N GLY A 46 11.752 -11.789 0.470 1.00 0.00 N ATOM 638 CA GLY A 46 11.342 -12.472 1.683 1.00 0.00 C ATOM 639 C GLY A 46 9.908 -12.164 2.065 1.00 0.00 C ATOM 640 O GLY A 46 9.172 -13.084 2.419 1.00 0.00 O ATOM 0 H GLY A 46 11.381 -12.187 -0.393 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.456 -13.547 1.547 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.003 -12.183 2.500 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 181 4.994 -1.065 2.711 1.00 0.00 ZN