USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 306 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 Set 1.1: A 11 LYS NZ :NH3+ -140:sc= -0.37 (180deg=-1.07) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) 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 USER MOD Single : A 8 SER OG : rot -57:sc= 1.03 USER MOD Single : A 9 SER OG : rot 180:sc=0.000839 USER MOD Single : A 10 THR OG1 : rot -50:sc= 0.697 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -3.84 K(o=-3.8,f=-4.4!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00673 USER MOD Single : A 27 HIS : no HD1:sc= -2.69! X(o=-2.7!,f=-2.3) USER MOD Single : A 29 ASN : amide:sc= -0.016 K(o=-0.016,f=-1.4) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 36 THR OG1 : rot -14:sc= 0.139 USER MOD Single : A 39 LYS NZ :NH3+ -167:sc= -0.0085 (180deg=-0.164) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -56:sc= 0.502 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.624 -26.933 -17.404 1.00 0.00 N ATOM 2 CA GLY A 1 -3.340 -26.445 -17.871 1.00 0.00 C ATOM 3 C GLY A 1 -3.045 -25.037 -17.391 1.00 0.00 C ATOM 4 O GLY A 1 -1.994 -24.782 -16.805 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.778 -27.898 -17.759 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.635 -26.940 -16.364 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.380 -26.311 -17.754 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.553 -27.115 -17.526 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.322 -26.465 -18.961 1.00 0.00 H new ATOM 8 N SER A 2 -3.975 -24.121 -17.642 1.00 0.00 N ATOM 9 CA SER A 2 -3.807 -22.731 -17.237 1.00 0.00 C ATOM 10 C SER A 2 -3.545 -22.630 -15.737 1.00 0.00 C ATOM 11 O SER A 2 -4.071 -23.417 -14.950 1.00 0.00 O ATOM 12 CB SER A 2 -5.050 -21.917 -17.604 1.00 0.00 C ATOM 13 OG SER A 2 -6.191 -22.386 -16.908 1.00 0.00 O ATOM 0 H SER A 2 -4.852 -24.317 -18.124 1.00 0.00 H new ATOM 0 HA SER A 2 -2.945 -22.326 -17.767 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.883 -20.866 -17.368 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.225 -21.979 -18.678 1.00 0.00 H new ATOM 0 HG SER A 2 -6.971 -21.848 -17.159 1.00 0.00 H new ATOM 19 N SER A 3 -2.727 -21.656 -15.350 1.00 0.00 N ATOM 20 CA SER A 3 -2.391 -21.454 -13.946 1.00 0.00 C ATOM 21 C SER A 3 -1.858 -20.043 -13.713 1.00 0.00 C ATOM 22 O SER A 3 -1.606 -19.299 -14.659 1.00 0.00 O ATOM 23 CB SER A 3 -1.354 -22.484 -13.494 1.00 0.00 C ATOM 24 OG SER A 3 -0.058 -22.138 -13.952 1.00 0.00 O ATOM 0 H SER A 3 -2.285 -20.995 -15.989 1.00 0.00 H new ATOM 0 HA SER A 3 -3.300 -21.583 -13.358 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.353 -22.550 -12.406 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.626 -23.469 -13.873 1.00 0.00 H new ATOM 0 HG SER A 3 0.587 -22.811 -13.649 1.00 0.00 H new ATOM 30 N GLY A 4 -1.689 -19.683 -12.444 1.00 0.00 N ATOM 31 CA GLY A 4 -1.188 -18.364 -12.107 1.00 0.00 C ATOM 32 C GLY A 4 -1.637 -17.905 -10.734 1.00 0.00 C ATOM 33 O GLY A 4 -2.394 -18.601 -10.057 1.00 0.00 O ATOM 0 H GLY A 4 -1.890 -20.282 -11.643 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.099 -18.372 -12.145 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.528 -17.648 -12.855 1.00 0.00 H new ATOM 37 N SER A 5 -1.169 -16.732 -10.321 1.00 0.00 N ATOM 38 CA SER A 5 -1.523 -16.184 -9.017 1.00 0.00 C ATOM 39 C SER A 5 -2.031 -14.751 -9.150 1.00 0.00 C ATOM 40 O SER A 5 -1.678 -13.880 -8.355 1.00 0.00 O ATOM 41 CB SER A 5 -0.316 -16.224 -8.079 1.00 0.00 C ATOM 42 OG SER A 5 0.792 -15.543 -8.643 1.00 0.00 O ATOM 0 H SER A 5 -0.544 -16.143 -10.870 1.00 0.00 H new ATOM 0 HA SER A 5 -2.321 -16.797 -8.597 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.579 -15.769 -7.124 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.045 -17.260 -7.875 1.00 0.00 H new ATOM 0 HG SER A 5 1.550 -15.582 -8.023 1.00 0.00 H new ATOM 48 N SER A 6 -2.862 -14.516 -10.160 1.00 0.00 N ATOM 49 CA SER A 6 -3.416 -13.188 -10.400 1.00 0.00 C ATOM 50 C SER A 6 -4.737 -13.009 -9.659 1.00 0.00 C ATOM 51 O SER A 6 -5.707 -12.491 -10.211 1.00 0.00 O ATOM 52 CB SER A 6 -3.625 -12.964 -11.899 1.00 0.00 C ATOM 53 OG SER A 6 -4.636 -13.818 -12.407 1.00 0.00 O ATOM 0 H SER A 6 -3.167 -15.227 -10.825 1.00 0.00 H new ATOM 0 HA SER A 6 -2.706 -12.451 -10.025 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.898 -11.924 -12.080 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.691 -13.145 -12.431 1.00 0.00 H new ATOM 0 HG SER A 6 -4.751 -13.654 -13.366 1.00 0.00 H new ATOM 59 N GLY A 7 -4.767 -13.442 -8.402 1.00 0.00 N ATOM 60 CA GLY A 7 -5.973 -13.321 -7.604 1.00 0.00 C ATOM 61 C GLY A 7 -5.717 -12.663 -6.262 1.00 0.00 C ATOM 62 O GLY A 7 -6.099 -13.194 -5.220 1.00 0.00 O ATOM 0 H GLY A 7 -3.977 -13.874 -7.922 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.713 -12.740 -8.155 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.400 -14.311 -7.444 1.00 0.00 H new ATOM 66 N SER A 8 -5.066 -11.504 -6.288 1.00 0.00 N ATOM 67 CA SER A 8 -4.754 -10.776 -5.064 1.00 0.00 C ATOM 68 C SER A 8 -5.673 -9.569 -4.902 1.00 0.00 C ATOM 69 O SER A 8 -5.247 -8.508 -4.445 1.00 0.00 O ATOM 70 CB SER A 8 -3.293 -10.321 -5.074 1.00 0.00 C ATOM 71 OG SER A 8 -2.969 -9.622 -3.886 1.00 0.00 O ATOM 0 H SER A 8 -4.745 -11.050 -7.143 1.00 0.00 H new ATOM 0 HA SER A 8 -4.912 -11.448 -4.220 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.640 -11.187 -5.180 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.114 -9.680 -5.937 1.00 0.00 H new ATOM 0 HG SER A 8 -3.571 -8.856 -3.783 1.00 0.00 H new ATOM 77 N SER A 9 -6.936 -9.739 -5.279 1.00 0.00 N ATOM 78 CA SER A 9 -7.916 -8.664 -5.179 1.00 0.00 C ATOM 79 C SER A 9 -8.662 -8.730 -3.850 1.00 0.00 C ATOM 80 O SER A 9 -9.889 -8.631 -3.807 1.00 0.00 O ATOM 81 CB SER A 9 -8.910 -8.741 -6.339 1.00 0.00 C ATOM 82 OG SER A 9 -9.479 -10.035 -6.438 1.00 0.00 O ATOM 0 H SER A 9 -7.305 -10.612 -5.657 1.00 0.00 H new ATOM 0 HA SER A 9 -7.383 -7.715 -5.230 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.699 -8.003 -6.195 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.405 -8.490 -7.272 1.00 0.00 H new ATOM 0 HG SER A 9 -10.112 -10.058 -7.186 1.00 0.00 H new ATOM 88 N THR A 10 -7.912 -8.900 -2.765 1.00 0.00 N ATOM 89 CA THR A 10 -8.501 -8.981 -1.434 1.00 0.00 C ATOM 90 C THR A 10 -8.448 -7.632 -0.726 1.00 0.00 C ATOM 91 O THR A 10 -8.166 -7.558 0.470 1.00 0.00 O ATOM 92 CB THR A 10 -7.784 -10.032 -0.566 1.00 0.00 C ATOM 93 OG1 THR A 10 -8.475 -10.195 0.677 1.00 0.00 O ATOM 94 CG2 THR A 10 -6.343 -9.623 -0.301 1.00 0.00 C ATOM 0 H THR A 10 -6.896 -8.984 -2.782 1.00 0.00 H new ATOM 0 HA THR A 10 -9.541 -9.278 -1.566 1.00 0.00 H new ATOM 0 HB THR A 10 -7.783 -10.978 -1.107 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.630 -9.317 1.083 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.857 -10.381 0.314 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.812 -9.529 -1.248 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.326 -8.666 0.221 1.00 0.00 H new ATOM 102 N LYS A 11 -8.721 -6.567 -1.472 1.00 0.00 N ATOM 103 CA LYS A 11 -8.707 -5.219 -0.916 1.00 0.00 C ATOM 104 C LYS A 11 -9.212 -4.204 -1.936 1.00 0.00 C ATOM 105 O LYS A 11 -9.022 -4.374 -3.141 1.00 0.00 O ATOM 106 CB LYS A 11 -7.293 -4.846 -0.466 1.00 0.00 C ATOM 107 CG LYS A 11 -7.262 -3.874 0.701 1.00 0.00 C ATOM 108 CD LYS A 11 -7.215 -4.602 2.033 1.00 0.00 C ATOM 109 CE LYS A 11 -8.588 -5.120 2.434 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.616 -4.044 2.409 1.00 0.00 N ATOM 0 H LYS A 11 -8.955 -6.611 -2.464 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.373 -5.202 -0.053 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.759 -5.754 -0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.757 -4.407 -1.308 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.392 -3.223 0.610 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.144 -3.234 0.666 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.515 -5.435 1.969 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.840 -3.929 2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.885 -5.922 1.758 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.536 -5.549 3.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.252 -4.153 3.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.149 -3.116 2.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.167 -4.110 1.529 1.00 0.00 H new ATOM 124 N SER A 12 -9.853 -3.148 -1.447 1.00 0.00 N ATOM 125 CA SER A 12 -10.387 -2.107 -2.317 1.00 0.00 C ATOM 126 C SER A 12 -9.337 -1.032 -2.585 1.00 0.00 C ATOM 127 O SER A 12 -9.004 -0.747 -3.736 1.00 0.00 O ATOM 128 CB SER A 12 -11.630 -1.475 -1.688 1.00 0.00 C ATOM 129 OG SER A 12 -12.775 -2.284 -1.899 1.00 0.00 O ATOM 0 H SER A 12 -10.015 -2.990 -0.452 1.00 0.00 H new ATOM 0 HA SER A 12 -10.662 -2.567 -3.266 1.00 0.00 H new ATOM 0 HB2 SER A 12 -11.470 -1.337 -0.619 1.00 0.00 H new ATOM 0 HB3 SER A 12 -11.795 -0.486 -2.116 1.00 0.00 H new ATOM 0 HG SER A 12 -13.556 -1.860 -1.486 1.00 0.00 H new ATOM 135 N HIS A 13 -8.820 -0.439 -1.514 1.00 0.00 N ATOM 136 CA HIS A 13 -7.807 0.604 -1.632 1.00 0.00 C ATOM 137 C HIS A 13 -6.448 0.098 -1.158 1.00 0.00 C ATOM 138 O HIS A 13 -6.212 -0.040 0.042 1.00 0.00 O ATOM 139 CB HIS A 13 -8.216 1.836 -0.824 1.00 0.00 C ATOM 140 CG HIS A 13 -9.663 2.194 -0.969 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.188 2.759 -2.112 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.699 2.063 -0.107 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.482 2.961 -1.947 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.818 2.548 -0.738 1.00 0.00 N ATOM 0 H HIS A 13 -9.086 -0.663 -0.555 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.726 0.879 -2.684 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.998 1.658 0.229 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.607 2.684 -1.137 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.654 1.653 0.891 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.152 3.391 -2.677 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.756 2.584 -0.338 1.00 0.00 H new ATOM 152 N GLN A 14 -5.560 -0.176 -2.108 1.00 0.00 N ATOM 153 CA GLN A 14 -4.225 -0.668 -1.787 1.00 0.00 C ATOM 154 C GLN A 14 -3.166 0.380 -2.111 1.00 0.00 C ATOM 155 O GLN A 14 -3.271 1.097 -3.106 1.00 0.00 O ATOM 156 CB GLN A 14 -3.935 -1.958 -2.556 1.00 0.00 C ATOM 157 CG GLN A 14 -2.585 -2.572 -2.226 1.00 0.00 C ATOM 158 CD GLN A 14 -2.301 -3.825 -3.031 1.00 0.00 C ATOM 159 OE1 GLN A 14 -2.842 -4.895 -2.747 1.00 0.00 O ATOM 160 NE2 GLN A 14 -1.449 -3.700 -4.041 1.00 0.00 N ATOM 0 H GLN A 14 -5.740 -0.066 -3.106 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.189 -0.875 -0.717 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.718 -2.684 -2.339 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.979 -1.752 -3.625 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.801 -1.839 -2.414 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.549 -2.812 -1.163 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.024 -2.794 -4.241 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.219 -4.509 -4.618 1.00 0.00 H new ATOM 169 N CYS A 15 -2.146 0.464 -1.264 1.00 0.00 N ATOM 170 CA CYS A 15 -1.067 1.425 -1.459 1.00 0.00 C ATOM 171 C CYS A 15 -0.087 0.935 -2.521 1.00 0.00 C ATOM 172 O CYS A 15 -0.031 -0.257 -2.827 1.00 0.00 O ATOM 173 CB CYS A 15 -0.328 1.669 -0.141 1.00 0.00 C ATOM 174 SG CYS A 15 0.943 2.971 -0.231 1.00 0.00 S ATOM 0 H CYS A 15 -2.044 -0.122 -0.435 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.507 2.362 -1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.054 1.938 0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.142 0.739 0.177 1.00 0.00 H new ATOM 179 N HIS A 16 0.685 1.862 -3.080 1.00 0.00 N ATOM 180 CA HIS A 16 1.664 1.524 -4.107 1.00 0.00 C ATOM 181 C HIS A 16 3.085 1.681 -3.575 1.00 0.00 C ATOM 182 O HIS A 16 4.015 1.041 -4.066 1.00 0.00 O ATOM 183 CB HIS A 16 1.467 2.409 -5.339 1.00 0.00 C ATOM 184 CG HIS A 16 0.076 2.365 -5.892 1.00 0.00 C ATOM 185 ND1 HIS A 16 -0.315 1.482 -6.876 1.00 0.00 N ATOM 186 CD2 HIS A 16 -1.020 3.100 -5.591 1.00 0.00 C ATOM 187 CE1 HIS A 16 -1.590 1.678 -7.159 1.00 0.00 C ATOM 188 NE2 HIS A 16 -2.042 2.654 -6.392 1.00 0.00 N ATOM 0 H HIS A 16 0.651 2.853 -2.839 1.00 0.00 H new ATOM 0 HA HIS A 16 1.514 0.482 -4.389 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.714 3.439 -5.080 1.00 0.00 H new ATOM 0 HB3 HIS A 16 2.167 2.099 -6.115 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.080 3.890 -4.857 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.165 1.133 -7.893 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.995 3.017 -6.394 1.00 0.00 H new ATOM 196 N GLU A 17 3.246 2.536 -2.570 1.00 0.00 N ATOM 197 CA GLU A 17 4.554 2.777 -1.974 1.00 0.00 C ATOM 198 C GLU A 17 5.050 1.539 -1.232 1.00 0.00 C ATOM 199 O GLU A 17 6.229 1.191 -1.302 1.00 0.00 O ATOM 200 CB GLU A 17 4.492 3.969 -1.016 1.00 0.00 C ATOM 201 CG GLU A 17 3.767 5.174 -1.591 1.00 0.00 C ATOM 202 CD GLU A 17 4.435 5.716 -2.839 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.664 5.541 -2.977 1.00 0.00 O ATOM 204 OE2 GLU A 17 3.731 6.315 -3.678 1.00 0.00 O ATOM 0 H GLU A 17 2.487 3.073 -2.152 1.00 0.00 H new ATOM 0 HA GLU A 17 5.255 3.003 -2.778 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.994 3.660 -0.097 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.507 4.261 -0.746 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.739 4.897 -1.825 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.722 5.960 -0.837 1.00 0.00 H new ATOM 211 N CYS A 18 4.142 0.879 -0.522 1.00 0.00 N ATOM 212 CA CYS A 18 4.485 -0.319 0.234 1.00 0.00 C ATOM 213 C CYS A 18 3.626 -1.502 -0.202 1.00 0.00 C ATOM 214 O CYS A 18 4.110 -2.628 -0.310 1.00 0.00 O ATOM 215 CB CYS A 18 4.306 -0.070 1.733 1.00 0.00 C ATOM 216 SG CYS A 18 2.608 0.381 2.215 1.00 0.00 S ATOM 0 H CYS A 18 3.162 1.154 -0.454 1.00 0.00 H new ATOM 0 HA CYS A 18 5.530 -0.558 0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.600 -0.967 2.277 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.983 0.726 2.041 1.00 0.00 H new ATOM 221 N GLY A 19 2.347 -1.238 -0.451 1.00 0.00 N ATOM 222 CA GLY A 19 1.440 -2.290 -0.872 1.00 0.00 C ATOM 223 C GLY A 19 0.450 -2.671 0.211 1.00 0.00 C ATOM 224 O GLY A 19 -0.103 -3.770 0.196 1.00 0.00 O ATOM 0 H GLY A 19 1.923 -0.314 -0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.896 -1.963 -1.758 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.017 -3.170 -1.158 1.00 0.00 H new ATOM 228 N ARG A 20 0.228 -1.761 1.153 1.00 0.00 N ATOM 229 CA ARG A 20 -0.699 -2.009 2.251 1.00 0.00 C ATOM 230 C ARG A 20 -2.143 -1.993 1.757 1.00 0.00 C ATOM 231 O ARG A 20 -2.429 -1.513 0.661 1.00 0.00 O ATOM 232 CB ARG A 20 -0.514 -0.961 3.350 1.00 0.00 C ATOM 233 CG ARG A 20 0.505 -1.359 4.406 1.00 0.00 C ATOM 234 CD ARG A 20 0.168 -0.756 5.760 1.00 0.00 C ATOM 235 NE ARG A 20 -1.087 -1.277 6.295 1.00 0.00 N ATOM 236 CZ ARG A 20 -1.424 -1.209 7.578 1.00 0.00 C ATOM 237 NH1 ARG A 20 -0.604 -0.644 8.453 1.00 0.00 N ATOM 238 NH2 ARG A 20 -2.585 -1.706 7.987 1.00 0.00 N ATOM 0 H ARG A 20 0.677 -0.845 1.178 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.483 -2.996 2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.204 -0.020 2.895 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.474 -0.780 3.833 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.540 -2.445 4.489 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.498 -1.031 4.097 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.976 -0.966 6.461 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.100 0.328 5.667 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.741 -1.717 5.648 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.288 -0.260 8.142 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.865 -0.593 9.438 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.219 -2.140 7.316 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.843 -1.654 8.972 1.00 0.00 H new ATOM 252 N GLY A 21 -3.048 -2.524 2.573 1.00 0.00 N ATOM 253 CA GLY A 21 -4.451 -2.561 2.202 1.00 0.00 C ATOM 254 C GLY A 21 -5.341 -1.893 3.230 1.00 0.00 C ATOM 255 O GLY A 21 -5.124 -2.031 4.434 1.00 0.00 O ATOM 0 H GLY A 21 -2.835 -2.929 3.484 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.582 -2.069 1.238 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.763 -3.598 2.075 1.00 0.00 H new ATOM 259 N PHE A 22 -6.346 -1.164 2.756 1.00 0.00 N ATOM 260 CA PHE A 22 -7.272 -0.469 3.643 1.00 0.00 C ATOM 261 C PHE A 22 -8.707 -0.595 3.139 1.00 0.00 C ATOM 262 O PHE A 22 -8.965 -0.517 1.938 1.00 0.00 O ATOM 263 CB PHE A 22 -6.888 1.008 3.759 1.00 0.00 C ATOM 264 CG PHE A 22 -5.497 1.226 4.282 1.00 0.00 C ATOM 265 CD1 PHE A 22 -5.261 1.320 5.644 1.00 0.00 C ATOM 266 CD2 PHE A 22 -4.425 1.338 3.411 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.982 1.521 6.128 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.144 1.539 3.890 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.922 1.631 5.250 1.00 0.00 C ATOM 0 H PHE A 22 -6.540 -1.039 1.762 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.210 -0.932 4.628 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.977 1.476 2.779 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.598 1.509 4.417 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.086 1.235 6.336 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.592 1.267 2.346 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.812 1.592 7.192 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.317 1.624 3.201 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.922 1.789 5.626 1.00 0.00 H new ATOM 279 N THR A 23 -9.638 -0.791 4.067 1.00 0.00 N ATOM 280 CA THR A 23 -11.046 -0.930 3.719 1.00 0.00 C ATOM 281 C THR A 23 -11.655 0.416 3.344 1.00 0.00 C ATOM 282 O THR A 23 -12.313 0.545 2.310 1.00 0.00 O ATOM 283 CB THR A 23 -11.855 -1.541 4.880 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.275 -2.788 5.277 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.305 -1.756 4.474 1.00 0.00 C ATOM 0 H THR A 23 -9.442 -0.857 5.066 1.00 0.00 H new ATOM 0 HA THR A 23 -11.094 -1.600 2.860 1.00 0.00 H new ATOM 0 HB THR A 23 -11.829 -0.845 5.719 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.793 -3.169 6.016 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.856 -2.188 5.309 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.752 -0.800 4.200 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.347 -2.434 3.622 1.00 0.00 H new ATOM 293 N LEU A 24 -11.433 1.417 4.188 1.00 0.00 N ATOM 294 CA LEU A 24 -11.959 2.755 3.945 1.00 0.00 C ATOM 295 C LEU A 24 -10.926 3.627 3.238 1.00 0.00 C ATOM 296 O LEU A 24 -9.833 3.857 3.756 1.00 0.00 O ATOM 297 CB LEU A 24 -12.377 3.408 5.264 1.00 0.00 C ATOM 298 CG LEU A 24 -13.662 2.876 5.899 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.644 3.094 7.403 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.880 3.541 5.276 1.00 0.00 C ATOM 0 H LEU A 24 -10.892 1.327 5.048 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.832 2.663 3.299 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.564 3.286 5.980 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.495 4.478 5.095 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.722 1.804 5.709 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.567 2.709 7.838 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.792 2.570 7.836 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.560 4.160 7.615 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.785 3.150 5.740 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.827 4.618 5.434 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.901 3.332 4.206 1.00 0.00 H new ATOM 312 N LYS A 25 -11.280 4.110 2.052 1.00 0.00 N ATOM 313 CA LYS A 25 -10.385 4.960 1.274 1.00 0.00 C ATOM 314 C LYS A 25 -9.624 5.922 2.180 1.00 0.00 C ATOM 315 O LYS A 25 -8.406 6.061 2.069 1.00 0.00 O ATOM 316 CB LYS A 25 -11.178 5.747 0.228 1.00 0.00 C ATOM 317 CG LYS A 25 -10.310 6.617 -0.665 1.00 0.00 C ATOM 318 CD LYS A 25 -9.828 5.855 -1.888 1.00 0.00 C ATOM 319 CE LYS A 25 -8.746 6.622 -2.632 1.00 0.00 C ATOM 320 NZ LYS A 25 -9.323 7.628 -3.567 1.00 0.00 N ATOM 0 H LYS A 25 -12.180 3.928 1.608 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.664 4.319 0.768 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.738 5.048 -0.393 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.908 6.377 0.736 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.876 7.494 -0.981 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.452 6.978 -0.099 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.442 4.882 -1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.669 5.669 -2.557 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.097 7.124 -1.914 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.123 5.923 -3.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.554 8.130 -4.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.922 7.147 -4.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.897 8.311 -3.032 1.00 0.00 H new ATOM 334 N SER A 26 -10.349 6.583 3.077 1.00 0.00 N ATOM 335 CA SER A 26 -9.742 7.534 4.000 1.00 0.00 C ATOM 336 C SER A 26 -8.496 6.940 4.650 1.00 0.00 C ATOM 337 O SER A 26 -7.425 7.547 4.637 1.00 0.00 O ATOM 338 CB SER A 26 -10.748 7.943 5.078 1.00 0.00 C ATOM 339 OG SER A 26 -11.332 6.806 5.689 1.00 0.00 O ATOM 0 H SER A 26 -11.358 6.477 3.184 1.00 0.00 H new ATOM 0 HA SER A 26 -9.449 8.417 3.433 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.249 8.550 5.834 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.528 8.563 4.636 1.00 0.00 H new ATOM 0 HG SER A 26 -11.970 7.095 6.375 1.00 0.00 H new ATOM 345 N HIS A 27 -8.645 5.748 5.220 1.00 0.00 N ATOM 346 CA HIS A 27 -7.532 5.070 5.876 1.00 0.00 C ATOM 347 C HIS A 27 -6.277 5.125 5.010 1.00 0.00 C ATOM 348 O HIS A 27 -5.268 5.714 5.399 1.00 0.00 O ATOM 349 CB HIS A 27 -7.898 3.615 6.173 1.00 0.00 C ATOM 350 CG HIS A 27 -8.908 3.463 7.267 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.715 2.352 7.398 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.240 4.289 8.287 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.500 2.502 8.450 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.231 3.669 9.007 1.00 0.00 N ATOM 0 H HIS A 27 -9.525 5.232 5.241 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.327 5.584 6.815 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.286 3.154 5.265 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.994 3.070 6.446 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.806 5.256 8.495 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.236 1.791 8.796 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.686 4.048 9.838 1.00 0.00 H new ATOM 362 N LEU A 28 -6.345 4.506 3.837 1.00 0.00 N ATOM 363 CA LEU A 28 -5.214 4.484 2.916 1.00 0.00 C ATOM 364 C LEU A 28 -4.688 5.894 2.666 1.00 0.00 C ATOM 365 O LEU A 28 -3.522 6.187 2.926 1.00 0.00 O ATOM 366 CB LEU A 28 -5.622 3.837 1.591 1.00 0.00 C ATOM 367 CG LEU A 28 -4.611 3.951 0.450 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.345 3.174 0.779 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.220 3.454 -0.853 1.00 0.00 C ATOM 0 H LEU A 28 -7.172 4.012 3.501 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.418 3.894 3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.819 2.780 1.771 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.560 4.285 1.265 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.347 5.001 0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.637 3.267 -0.045 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.898 3.575 1.689 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.592 2.123 0.929 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.487 3.542 -1.654 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.513 2.410 -0.743 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.097 4.053 -1.096 1.00 0.00 H new ATOM 381 N ASN A 29 -5.557 6.763 2.161 1.00 0.00 N ATOM 382 CA ASN A 29 -5.181 8.143 1.877 1.00 0.00 C ATOM 383 C ASN A 29 -4.272 8.695 2.971 1.00 0.00 C ATOM 384 O ASN A 29 -3.163 9.152 2.698 1.00 0.00 O ATOM 385 CB ASN A 29 -6.429 9.018 1.745 1.00 0.00 C ATOM 386 CG ASN A 29 -6.128 10.365 1.116 1.00 0.00 C ATOM 387 OD1 ASN A 29 -5.041 10.583 0.581 1.00 0.00 O ATOM 388 ND2 ASN A 29 -7.093 11.275 1.178 1.00 0.00 N ATOM 0 H ASN A 29 -6.527 6.536 1.940 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.635 8.157 0.934 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.173 8.497 1.142 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.868 9.171 2.731 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.949 12.200 0.772 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.978 11.049 1.632 1.00 0.00 H new ATOM 395 N GLN A 30 -4.751 8.649 4.210 1.00 0.00 N ATOM 396 CA GLN A 30 -3.982 9.144 5.345 1.00 0.00 C ATOM 397 C GLN A 30 -2.674 8.375 5.494 1.00 0.00 C ATOM 398 O GLN A 30 -1.632 8.955 5.802 1.00 0.00 O ATOM 399 CB GLN A 30 -4.802 9.033 6.632 1.00 0.00 C ATOM 400 CG GLN A 30 -4.461 10.094 7.665 1.00 0.00 C ATOM 401 CD GLN A 30 -5.620 10.398 8.594 1.00 0.00 C ATOM 402 OE1 GLN A 30 -6.093 11.532 8.665 1.00 0.00 O ATOM 403 NE2 GLN A 30 -6.083 9.382 9.314 1.00 0.00 N ATOM 0 H GLN A 30 -5.668 8.274 4.453 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.747 10.192 5.162 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.861 9.106 6.385 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.643 8.047 7.070 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.606 9.761 8.254 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.160 11.009 7.155 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.660 8.458 9.223 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.861 9.526 9.958 1.00 0.00 H new ATOM 412 N HIS A 31 -2.735 7.066 5.273 1.00 0.00 N ATOM 413 CA HIS A 31 -1.554 6.216 5.382 1.00 0.00 C ATOM 414 C HIS A 31 -0.470 6.665 4.407 1.00 0.00 C ATOM 415 O HIS A 31 0.712 6.696 4.750 1.00 0.00 O ATOM 416 CB HIS A 31 -1.923 4.757 5.115 1.00 0.00 C ATOM 417 CG HIS A 31 -0.791 3.943 4.568 1.00 0.00 C ATOM 418 ND1 HIS A 31 0.129 3.299 5.369 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.434 3.668 3.292 1.00 0.00 C ATOM 420 CE1 HIS A 31 1.004 2.665 4.609 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.684 2.873 3.344 1.00 0.00 N ATOM 0 H HIS A 31 -3.589 6.570 5.017 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.166 6.305 6.397 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.271 4.303 6.043 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.756 4.724 4.413 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.133 3.311 6.389 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.935 4.010 2.399 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.839 2.077 4.961 1.00 0.00 H new ATOM 429 N GLN A 32 -0.880 7.010 3.191 1.00 0.00 N ATOM 430 CA GLN A 32 0.057 7.456 2.166 1.00 0.00 C ATOM 431 C GLN A 32 0.997 8.524 2.716 1.00 0.00 C ATOM 432 O GLN A 32 2.092 8.730 2.191 1.00 0.00 O ATOM 433 CB GLN A 32 -0.701 8.001 0.954 1.00 0.00 C ATOM 434 CG GLN A 32 -1.058 6.935 -0.069 1.00 0.00 C ATOM 435 CD GLN A 32 -1.770 7.505 -1.281 1.00 0.00 C ATOM 436 OE1 GLN A 32 -1.759 8.715 -1.509 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.393 6.634 -2.065 1.00 0.00 N ATOM 0 H GLN A 32 -1.855 6.989 2.891 1.00 0.00 H new ATOM 0 HA GLN A 32 0.653 6.598 1.856 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.616 8.486 1.296 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.095 8.768 0.471 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.149 6.427 -0.392 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.693 6.184 0.401 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.376 5.640 -1.837 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.889 6.959 -2.895 1.00 0.00 H new ATOM 446 N ARG A 33 0.562 9.200 3.774 1.00 0.00 N ATOM 447 CA ARG A 33 1.364 10.248 4.393 1.00 0.00 C ATOM 448 C ARG A 33 2.743 9.721 4.780 1.00 0.00 C ATOM 449 O ARG A 33 3.753 10.400 4.594 1.00 0.00 O ATOM 450 CB ARG A 33 0.653 10.801 5.629 1.00 0.00 C ATOM 451 CG ARG A 33 -0.646 11.525 5.312 1.00 0.00 C ATOM 452 CD ARG A 33 -1.375 11.942 6.579 1.00 0.00 C ATOM 453 NE ARG A 33 -1.404 10.871 7.572 1.00 0.00 N ATOM 454 CZ ARG A 33 -1.602 11.076 8.869 1.00 0.00 C ATOM 455 NH1 ARG A 33 -1.788 12.306 9.328 1.00 0.00 N ATOM 456 NH2 ARG A 33 -1.614 10.050 9.710 1.00 0.00 N ATOM 0 H ARG A 33 -0.341 9.041 4.220 1.00 0.00 H new ATOM 0 HA ARG A 33 1.491 11.050 3.666 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.443 9.980 6.315 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.324 11.486 6.147 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.434 12.406 4.706 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.289 10.876 4.717 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.888 12.819 7.006 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.395 12.234 6.331 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.264 9.913 7.251 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.779 13.097 8.684 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.940 12.461 10.325 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.471 9.102 9.361 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.766 10.209 10.706 1.00 0.00 H new ATOM 470 N ILE A 34 2.776 8.507 5.318 1.00 0.00 N ATOM 471 CA ILE A 34 4.030 7.888 5.731 1.00 0.00 C ATOM 472 C ILE A 34 4.995 7.765 4.556 1.00 0.00 C ATOM 473 O ILE A 34 6.175 7.464 4.736 1.00 0.00 O ATOM 474 CB ILE A 34 3.797 6.492 6.337 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.618 5.454 5.228 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.584 6.509 7.255 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.432 4.044 5.744 1.00 0.00 C ATOM 0 H ILE A 34 1.949 7.932 5.478 1.00 0.00 H new ATOM 0 HA ILE A 34 4.466 8.536 6.491 1.00 0.00 H new ATOM 0 HB ILE A 34 4.671 6.218 6.927 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.754 5.727 4.622 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.489 5.481 4.573 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.432 5.515 7.676 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.748 7.223 8.062 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.701 6.801 6.686 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.311 3.362 4.903 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.306 3.751 6.326 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.545 4.002 6.376 1.00 0.00 H new ATOM 489 N HIS A 35 4.485 8.002 3.351 1.00 0.00 N ATOM 490 CA HIS A 35 5.302 7.920 2.146 1.00 0.00 C ATOM 491 C HIS A 35 5.506 9.303 1.533 1.00 0.00 C ATOM 492 O HIS A 35 6.506 9.554 0.860 1.00 0.00 O ATOM 493 CB HIS A 35 4.649 6.989 1.124 1.00 0.00 C ATOM 494 CG HIS A 35 4.382 5.613 1.653 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.378 4.774 2.106 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.222 4.931 1.801 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.843 3.635 2.508 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.535 3.705 2.334 1.00 0.00 N ATOM 0 H HIS A 35 3.510 8.252 3.184 1.00 0.00 H new ATOM 0 HA HIS A 35 6.276 7.517 2.424 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.710 7.430 0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.294 6.914 0.249 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.373 4.998 2.127 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.234 5.285 1.547 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.383 2.790 2.910 1.00 0.00 H new ATOM 506 N THR A 36 4.552 10.197 1.771 1.00 0.00 N ATOM 507 CA THR A 36 4.626 11.553 1.241 1.00 0.00 C ATOM 508 C THR A 36 5.859 12.281 1.764 1.00 0.00 C ATOM 509 O THR A 36 6.342 11.996 2.859 1.00 0.00 O ATOM 510 CB THR A 36 3.371 12.368 1.605 1.00 0.00 C ATOM 511 OG1 THR A 36 3.181 12.369 3.024 1.00 0.00 O ATOM 512 CG2 THR A 36 2.137 11.794 0.924 1.00 0.00 C ATOM 0 H THR A 36 3.719 10.007 2.327 1.00 0.00 H new ATOM 0 HA THR A 36 4.691 11.465 0.157 1.00 0.00 H new ATOM 0 HB THR A 36 3.516 13.391 1.258 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.743 11.676 3.430 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.263 12.386 1.196 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.272 11.822 -0.157 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.991 10.763 1.245 1.00 0.00 H new ATOM 520 N GLY A 37 6.365 13.223 0.974 1.00 0.00 N ATOM 521 CA GLY A 37 7.538 13.978 1.376 1.00 0.00 C ATOM 522 C GLY A 37 8.716 13.753 0.450 1.00 0.00 C ATOM 523 O GLY A 37 9.653 13.031 0.791 1.00 0.00 O ATOM 0 H GLY A 37 5.984 13.477 0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.293 15.040 1.397 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.818 13.696 2.391 1.00 0.00 H new ATOM 527 N GLU A 38 8.670 14.372 -0.726 1.00 0.00 N ATOM 528 CA GLU A 38 9.742 14.232 -1.705 1.00 0.00 C ATOM 529 C GLU A 38 10.193 15.598 -2.215 1.00 0.00 C ATOM 530 O GLU A 38 9.507 16.602 -2.026 1.00 0.00 O ATOM 531 CB GLU A 38 9.283 13.364 -2.877 1.00 0.00 C ATOM 532 CG GLU A 38 8.939 11.938 -2.480 1.00 0.00 C ATOM 533 CD GLU A 38 7.573 11.827 -1.832 1.00 0.00 C ATOM 534 OE1 GLU A 38 6.630 12.487 -2.316 1.00 0.00 O ATOM 535 OE2 GLU A 38 7.447 11.078 -0.840 1.00 0.00 O ATOM 0 H GLU A 38 7.903 14.975 -1.024 1.00 0.00 H new ATOM 0 HA GLU A 38 10.587 13.749 -1.215 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.410 13.824 -3.339 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.069 13.343 -3.632 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.971 11.301 -3.364 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.696 11.564 -1.790 1.00 0.00 H new ATOM 542 N LYS A 39 11.353 15.627 -2.863 1.00 0.00 N ATOM 543 CA LYS A 39 11.898 16.868 -3.402 1.00 0.00 C ATOM 544 C LYS A 39 12.842 16.586 -4.567 1.00 0.00 C ATOM 545 O LYS A 39 13.706 15.712 -4.499 1.00 0.00 O ATOM 546 CB LYS A 39 12.637 17.642 -2.308 1.00 0.00 C ATOM 547 CG LYS A 39 12.883 19.100 -2.656 1.00 0.00 C ATOM 548 CD LYS A 39 11.623 19.933 -2.486 1.00 0.00 C ATOM 549 CE LYS A 39 11.909 21.417 -2.662 1.00 0.00 C ATOM 550 NZ LYS A 39 12.718 21.963 -1.538 1.00 0.00 N ATOM 0 H LYS A 39 11.934 14.805 -3.028 1.00 0.00 H new ATOM 0 HA LYS A 39 11.068 17.472 -3.768 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.060 17.590 -1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.594 17.157 -2.114 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.673 19.499 -2.020 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.234 19.175 -3.685 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.875 19.617 -3.213 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.200 19.757 -1.497 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.439 21.576 -3.601 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.968 21.963 -2.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.707 23.002 -1.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.315 21.644 -0.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.698 21.625 -1.619 1.00 0.00 H new ATOM 564 N PRO A 40 12.675 17.344 -5.661 1.00 0.00 N ATOM 565 CA PRO A 40 13.505 17.196 -6.860 1.00 0.00 C ATOM 566 C PRO A 40 14.939 17.663 -6.635 1.00 0.00 C ATOM 567 O PRO A 40 15.891 16.948 -6.945 1.00 0.00 O ATOM 568 CB PRO A 40 12.806 18.090 -7.888 1.00 0.00 C ATOM 569 CG PRO A 40 12.081 19.106 -7.074 1.00 0.00 C ATOM 570 CD PRO A 40 11.665 18.405 -5.811 1.00 0.00 C ATOM 0 HA PRO A 40 13.592 16.154 -7.169 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.525 18.560 -8.559 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.118 17.516 -8.509 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.722 19.959 -6.854 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.214 19.490 -7.611 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.664 19.082 -4.957 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.659 17.993 -5.893 1.00 0.00 H new ATOM 578 N SER A 41 15.085 18.868 -6.093 1.00 0.00 N ATOM 579 CA SER A 41 16.404 19.432 -5.829 1.00 0.00 C ATOM 580 C SER A 41 16.356 20.394 -4.646 1.00 0.00 C ATOM 581 O SER A 41 15.667 21.413 -4.687 1.00 0.00 O ATOM 582 CB SER A 41 16.929 20.157 -7.070 1.00 0.00 C ATOM 583 OG SER A 41 18.119 20.870 -6.779 1.00 0.00 O ATOM 0 H SER A 41 14.307 19.472 -5.828 1.00 0.00 H new ATOM 0 HA SER A 41 17.080 18.613 -5.582 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.119 19.435 -7.864 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.170 20.846 -7.441 1.00 0.00 H new ATOM 0 HG SER A 41 18.435 21.323 -7.588 1.00 0.00 H new ATOM 589 N GLY A 42 17.095 20.063 -3.592 1.00 0.00 N ATOM 590 CA GLY A 42 17.123 20.907 -2.411 1.00 0.00 C ATOM 591 C GLY A 42 17.769 20.220 -1.224 1.00 0.00 C ATOM 592 O GLY A 42 17.094 19.640 -0.373 1.00 0.00 O ATOM 0 H GLY A 42 17.675 19.226 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.667 21.824 -2.636 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.105 21.196 -2.150 1.00 0.00 H new ATOM 596 N PRO A 43 19.107 20.280 -1.156 1.00 0.00 N ATOM 597 CA PRO A 43 19.873 19.664 -0.069 1.00 0.00 C ATOM 598 C PRO A 43 19.676 20.385 1.260 1.00 0.00 C ATOM 599 O PRO A 43 20.089 19.893 2.311 1.00 0.00 O ATOM 600 CB PRO A 43 21.324 19.795 -0.538 1.00 0.00 C ATOM 601 CG PRO A 43 21.319 20.965 -1.461 1.00 0.00 C ATOM 602 CD PRO A 43 19.975 20.955 -2.136 1.00 0.00 C ATOM 0 HA PRO A 43 19.562 18.636 0.116 1.00 0.00 H new ATOM 0 HB2 PRO A 43 21.999 19.957 0.303 1.00 0.00 H new ATOM 0 HB3 PRO A 43 21.659 18.891 -1.046 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.474 21.895 -0.913 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.124 20.888 -2.192 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.627 21.965 -2.353 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.005 20.417 -3.084 1.00 0.00 H new ATOM 610 N SER A 44 19.043 21.552 1.207 1.00 0.00 N ATOM 611 CA SER A 44 18.794 22.342 2.407 1.00 0.00 C ATOM 612 C SER A 44 20.103 22.694 3.107 1.00 0.00 C ATOM 613 O SER A 44 20.208 22.609 4.331 1.00 0.00 O ATOM 614 CB SER A 44 17.879 21.578 3.366 1.00 0.00 C ATOM 615 OG SER A 44 17.498 22.390 4.463 1.00 0.00 O ATOM 0 H SER A 44 18.693 21.972 0.346 1.00 0.00 H new ATOM 0 HA SER A 44 18.302 23.267 2.107 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.990 21.240 2.834 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.391 20.687 3.730 1.00 0.00 H new ATOM 0 HG SER A 44 18.300 22.731 4.911 1.00 0.00 H new ATOM 621 N SER A 45 21.100 23.089 2.321 1.00 0.00 N ATOM 622 CA SER A 45 22.404 23.450 2.863 1.00 0.00 C ATOM 623 C SER A 45 23.294 24.054 1.781 1.00 0.00 C ATOM 624 O SER A 45 23.037 23.893 0.589 1.00 0.00 O ATOM 625 CB SER A 45 23.084 22.223 3.473 1.00 0.00 C ATOM 626 OG SER A 45 24.147 22.602 4.330 1.00 0.00 O ATOM 0 H SER A 45 21.029 23.167 1.306 1.00 0.00 H new ATOM 0 HA SER A 45 22.252 24.197 3.642 1.00 0.00 H new ATOM 0 HB2 SER A 45 22.353 21.639 4.032 1.00 0.00 H new ATOM 0 HB3 SER A 45 23.465 21.582 2.678 1.00 0.00 H new ATOM 0 HG SER A 45 24.564 21.800 4.708 1.00 0.00 H new ATOM 632 N GLY A 46 24.344 24.750 2.208 1.00 0.00 N ATOM 633 CA GLY A 46 25.257 25.368 1.264 1.00 0.00 C ATOM 634 C GLY A 46 24.537 25.995 0.086 1.00 0.00 C ATOM 635 O GLY A 46 25.130 26.816 -0.611 1.00 0.00 O ATOM 0 H GLY A 46 24.578 24.897 3.190 1.00 0.00 H new ATOM 0 HA2 GLY A 46 25.842 26.132 1.776 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.960 24.619 0.899 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 2.099 2.571 1.822 1.00 0.00 ZN