USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 245 hydrogens (59 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 18 PFF H2 : A 18 PFF N : A 17 GLN C :(H bumps) USER MOD NoAdj-H: A 18 PFF H : A 18 PFF N : A 17 GLN C :(H bumps) USER MOD NoAdj-H: A 20 PFF H2 : A 20 PFF N : A 19 GLY C :(H bumps) USER MOD NoAdj-H: A 20 PFF H : A 20 PFF N : A 19 GLY C :(H bumps) USER MOD Set 1.1: A 1 VAL N :NH3+ 165:sc= 2.23 (180deg=0.721) USER MOD Set 1.2: A 34 NAG O4 : rot 31:sc= 2.09 USER MOD Set 2.1: A 33 NAG O3 : rot 179:sc= 1.78 USER MOD Set 2.2: A 34 NAG O6 : rot -67:sc= 0.695 USER MOD Set 3.1: A 27 TYR OH : rot -3:sc= 1.12 USER MOD Set 3.2: A 34 NAG O3 : rot 147:sc= 2.18 USER MOD Set 4.1: A 26 LYS NZ :NH3+ 144:sc= 3.22 (180deg=0.00291) USER MOD Set 4.2: A 33 NAG O6 : rot 86:sc= 2.67 USER MOD Single : A 11 SER OG : rot 180:sc= 0.129 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -160:sc= 0.977 USER MOD Single : A 17 GLN : amide:sc= 1.75 K(o=1.8,f=-12!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 2.48 (180deg=2.48) USER MOD Single : A 32 NAG O1 : rot 180:sc= 0 USER MOD Single : A 32 NAG O3 : rot -154:sc= 1.44 USER MOD Single : A 32 NAG O6 : rot -103:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 4.849 8.202 5.342 1.00 0.00 N ATOM 2 CA VAL A 1 5.370 7.324 6.412 1.00 0.00 C ATOM 3 C VAL A 1 4.505 6.075 6.505 1.00 0.00 C ATOM 4 O VAL A 1 3.305 6.141 6.231 1.00 0.00 O ATOM 5 CB VAL A 1 5.529 8.051 7.756 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.213 8.556 8.348 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.235 7.163 8.781 1.00 0.00 C ATOM 0 H1 VAL A 1 5.264 9.151 5.438 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.102 7.806 4.414 1.00 0.00 H new ATOM 0 H3 VAL A 1 3.814 8.268 5.420 1.00 0.00 H new ATOM 0 HA VAL A 1 6.383 7.019 6.149 1.00 0.00 H new ATOM 0 HB VAL A 1 6.138 8.928 7.535 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.409 9.057 9.296 1.00 0.00 H new ATOM 0 HG12 VAL A 1 3.748 9.258 7.656 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.542 7.713 8.515 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.334 7.703 9.723 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.650 6.257 8.942 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.224 6.895 8.410 1.00 0.00 H new ATOM 19 N GLY A 2 5.105 4.927 6.824 1.00 0.00 N ATOM 20 CA GLY A 2 4.476 3.646 6.522 1.00 0.00 C ATOM 21 C GLY A 2 4.558 3.420 5.017 1.00 0.00 C ATOM 22 O GLY A 2 3.577 3.573 4.298 1.00 0.00 O ATOM 0 H GLY A 2 6.013 4.860 7.285 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.979 2.840 7.056 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.437 3.646 6.851 1.00 0.00 H new ATOM 26 N GLU A 3 5.760 3.138 4.521 1.00 0.00 N ATOM 27 CA GLU A 3 6.022 3.053 3.088 1.00 0.00 C ATOM 28 C GLU A 3 5.864 1.616 2.586 1.00 0.00 C ATOM 29 O GLU A 3 6.149 0.666 3.313 1.00 0.00 O ATOM 30 CB GLU A 3 7.450 3.548 2.808 1.00 0.00 C ATOM 31 CG GLU A 3 7.723 4.948 3.373 1.00 0.00 C ATOM 32 CD GLU A 3 6.709 5.962 2.851 1.00 0.00 C ATOM 33 OE1 GLU A 3 6.478 5.965 1.614 1.00 0.00 O ATOM 34 OE2 GLU A 3 6.128 6.697 3.689 1.00 0.00 O ATOM 0 H GLU A 3 6.580 2.962 5.102 1.00 0.00 H new ATOM 0 HA GLU A 3 5.300 3.677 2.561 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.163 2.844 3.237 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.620 3.558 1.731 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.683 4.918 4.462 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.730 5.263 3.100 1.00 0.00 H new ATOM 41 N CYS A 4 5.491 1.440 1.318 1.00 0.00 N ATOM 42 CA CYS A 4 5.914 0.244 0.598 1.00 0.00 C ATOM 43 C CYS A 4 7.349 0.466 0.118 1.00 0.00 C ATOM 44 O CYS A 4 7.874 1.578 0.179 1.00 0.00 O ATOM 45 CB CYS A 4 4.967 -0.010 -0.586 1.00 0.00 C ATOM 46 SG CYS A 4 3.356 -0.680 -0.112 1.00 0.00 S ATOM 0 H CYS A 4 4.914 2.090 0.783 1.00 0.00 H new ATOM 0 HA CYS A 4 5.879 -0.632 1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.815 0.926 -1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.446 -0.701 -1.279 1.00 0.00 H new ATOM 51 N VAL A 5 7.953 -0.523 -0.537 1.00 0.00 N ATOM 52 CA VAL A 5 9.166 -0.347 -1.346 1.00 0.00 C ATOM 53 C VAL A 5 8.788 0.326 -2.675 1.00 0.00 C ATOM 54 O VAL A 5 9.055 -0.186 -3.755 1.00 0.00 O ATOM 55 CB VAL A 5 9.871 -1.702 -1.536 1.00 0.00 C ATOM 56 CG1 VAL A 5 11.271 -1.537 -2.139 1.00 0.00 C ATOM 57 CG2 VAL A 5 10.057 -2.414 -0.190 1.00 0.00 C ATOM 0 H VAL A 5 7.612 -1.484 -0.523 1.00 0.00 H new ATOM 0 HA VAL A 5 9.878 0.305 -0.839 1.00 0.00 H new ATOM 0 HB VAL A 5 9.235 -2.280 -2.206 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.734 -2.517 -2.257 1.00 0.00 H new ATOM 0 HG12 VAL A 5 11.193 -1.053 -3.113 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.882 -0.924 -1.477 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.557 -3.369 -0.350 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.663 -1.793 0.470 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.083 -2.587 0.268 1.00 0.00 H new ATOM 67 N ARG A 6 8.015 1.416 -2.561 1.00 0.00 N ATOM 68 CA ARG A 6 7.252 2.151 -3.571 1.00 0.00 C ATOM 69 C ARG A 6 6.665 1.244 -4.656 1.00 0.00 C ATOM 70 O ARG A 6 6.553 1.601 -5.822 1.00 0.00 O ATOM 71 CB ARG A 6 8.046 3.386 -4.040 1.00 0.00 C ATOM 72 CG ARG A 6 7.542 4.645 -3.308 1.00 0.00 C ATOM 73 CD ARG A 6 7.800 4.658 -1.784 1.00 0.00 C ATOM 74 NE ARG A 6 7.065 5.688 -1.003 1.00 0.00 N ATOM 75 CZ ARG A 6 6.044 6.455 -1.355 1.00 0.00 C ATOM 76 NH1 ARG A 6 5.801 6.889 -2.566 1.00 0.00 N ATOM 77 NH2 ARG A 6 5.182 6.802 -0.445 1.00 0.00 N ATOM 0 H ARG A 6 7.899 1.853 -1.646 1.00 0.00 H new ATOM 0 HA ARG A 6 6.346 2.558 -3.123 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.108 3.242 -3.844 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.935 3.512 -5.117 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.019 5.520 -3.750 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.470 4.744 -3.481 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.543 3.677 -1.385 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.868 4.800 -1.618 1.00 0.00 H new ATOM 0 HE ARG A 6 7.399 5.825 -0.049 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.426 6.639 -3.332 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.987 7.477 -2.743 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.300 6.484 0.517 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.388 7.392 -0.693 1.00 0.00 H new ATOM 91 N GLY A 7 6.221 0.076 -4.194 1.00 0.00 N ATOM 92 CA GLY A 7 5.552 -0.926 -5.028 1.00 0.00 C ATOM 93 C GLY A 7 5.122 -2.208 -4.304 1.00 0.00 C ATOM 94 O GLY A 7 4.056 -2.742 -4.601 1.00 0.00 O ATOM 0 H GLY A 7 6.316 -0.206 -3.218 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.670 -0.469 -5.476 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.220 -1.198 -5.845 1.00 0.00 H new ATOM 98 N ARG A 8 5.908 -2.708 -3.340 1.00 0.00 N ATOM 99 CA ARG A 8 5.546 -3.907 -2.570 1.00 0.00 C ATOM 100 C ARG A 8 5.767 -3.738 -1.069 1.00 0.00 C ATOM 101 O ARG A 8 6.412 -2.796 -0.626 1.00 0.00 O ATOM 102 CB ARG A 8 6.332 -5.120 -3.103 1.00 0.00 C ATOM 103 CG ARG A 8 5.456 -6.185 -3.781 1.00 0.00 C ATOM 104 CD ARG A 8 4.484 -6.902 -2.827 1.00 0.00 C ATOM 105 NE ARG A 8 3.203 -6.184 -2.705 1.00 0.00 N ATOM 106 CZ ARG A 8 2.282 -6.320 -1.757 1.00 0.00 C ATOM 107 NH1 ARG A 8 2.489 -6.935 -0.619 1.00 0.00 N ATOM 108 NH2 ARG A 8 1.089 -5.807 -1.919 1.00 0.00 N ATOM 0 H ARG A 8 6.803 -2.298 -3.074 1.00 0.00 H new ATOM 0 HA ARG A 8 4.477 -4.072 -2.705 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.079 -4.771 -3.816 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.872 -5.581 -2.276 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.883 -5.714 -4.579 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.103 -6.927 -4.249 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.300 -7.913 -3.189 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.943 -6.994 -1.843 1.00 0.00 H new ATOM 0 HE ARG A 8 2.999 -5.501 -3.435 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.402 -7.345 -0.419 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.738 -7.004 0.067 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.864 -5.301 -2.775 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.385 -5.914 -1.189 1.00 0.00 H new ATOM 122 N CYS A 9 5.241 -4.679 -0.293 1.00 0.00 N ATOM 123 CA CYS A 9 5.334 -4.744 1.159 1.00 0.00 C ATOM 124 C CYS A 9 5.118 -6.221 1.562 1.00 0.00 C ATOM 125 O CYS A 9 4.823 -7.025 0.672 1.00 0.00 O ATOM 126 CB CYS A 9 4.271 -3.785 1.710 1.00 0.00 C ATOM 127 SG CYS A 9 4.619 -2.996 3.301 1.00 0.00 S ATOM 0 H CYS A 9 4.710 -5.458 -0.682 1.00 0.00 H new ATOM 0 HA CYS A 9 6.298 -4.437 1.565 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.108 -3.000 0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.334 -4.335 1.803 1.00 0.00 H new ATOM 132 N PRO A 10 5.266 -6.619 2.837 1.00 0.00 N ATOM 133 CA PRO A 10 5.194 -8.021 3.244 1.00 0.00 C ATOM 134 C PRO A 10 3.832 -8.710 3.059 1.00 0.00 C ATOM 135 O PRO A 10 2.842 -8.116 2.628 1.00 0.00 O ATOM 136 CB PRO A 10 5.622 -8.045 4.717 1.00 0.00 C ATOM 137 CG PRO A 10 6.528 -6.823 4.832 1.00 0.00 C ATOM 138 CD PRO A 10 5.814 -5.826 3.925 1.00 0.00 C ATOM 0 HA PRO A 10 5.845 -8.599 2.589 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.765 -7.976 5.387 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.151 -8.964 4.969 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.602 -6.463 5.858 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.543 -7.032 4.493 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.026 -5.299 4.463 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.505 -5.070 3.551 1.00 0.00 H new ATOM 146 N SER A 11 3.812 -9.995 3.425 1.00 0.00 N ATOM 147 CA SER A 11 2.695 -10.935 3.433 1.00 0.00 C ATOM 148 C SER A 11 1.318 -10.305 3.642 1.00 0.00 C ATOM 149 O SER A 11 0.948 -9.953 4.758 1.00 0.00 O ATOM 150 CB SER A 11 2.973 -11.962 4.530 1.00 0.00 C ATOM 151 OG SER A 11 4.332 -12.353 4.427 1.00 0.00 O ATOM 0 H SER A 11 4.666 -10.445 3.756 1.00 0.00 H new ATOM 0 HA SER A 11 2.641 -11.384 2.441 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.772 -11.535 5.512 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.318 -12.826 4.419 1.00 0.00 H new ATOM 0 HG SER A 11 4.536 -13.012 5.123 1.00 0.00 H new ATOM 157 N GLY A 12 0.545 -10.170 2.564 1.00 0.00 N ATOM 158 CA GLY A 12 -0.834 -9.691 2.632 1.00 0.00 C ATOM 159 C GLY A 12 -0.974 -8.180 2.836 1.00 0.00 C ATOM 160 O GLY A 12 -2.097 -7.670 2.826 1.00 0.00 O ATOM 0 H GLY A 12 0.859 -10.390 1.619 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.347 -9.969 1.712 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.343 -10.203 3.448 1.00 0.00 H new ATOM 164 N MET A 13 0.126 -7.438 2.991 1.00 0.00 N ATOM 165 CA MET A 13 0.052 -5.983 3.025 1.00 0.00 C ATOM 166 C MET A 13 -0.099 -5.441 1.604 1.00 0.00 C ATOM 167 O MET A 13 0.219 -6.119 0.621 1.00 0.00 O ATOM 168 CB MET A 13 1.302 -5.397 3.683 1.00 0.00 C ATOM 169 CG MET A 13 1.550 -5.958 5.083 1.00 0.00 C ATOM 170 SD MET A 13 0.238 -5.575 6.268 1.00 0.00 S ATOM 171 CE MET A 13 0.880 -6.473 7.704 1.00 0.00 C ATOM 0 H MET A 13 1.066 -7.820 3.094 1.00 0.00 H new ATOM 0 HA MET A 13 -0.816 -5.689 3.615 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.169 -5.603 3.055 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.202 -4.313 3.743 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.661 -7.040 5.016 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.494 -5.564 5.460 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.196 -6.352 8.544 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.971 -7.531 7.460 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.859 -6.077 7.973 1.00 0.00 H new ATOM 181 N CYS A 14 -0.567 -4.203 1.492 1.00 0.00 N ATOM 182 CA CYS A 14 -0.930 -3.591 0.223 1.00 0.00 C ATOM 183 C CYS A 14 -0.442 -2.140 0.189 1.00 0.00 C ATOM 184 O CYS A 14 -0.093 -1.580 1.228 1.00 0.00 O ATOM 185 CB CYS A 14 -2.451 -3.688 0.036 1.00 0.00 C ATOM 186 SG CYS A 14 -3.231 -5.210 0.665 1.00 0.00 S ATOM 0 H CYS A 14 -0.706 -3.588 2.294 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.451 -4.117 -0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.914 -2.834 0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.674 -3.601 -1.027 1.00 0.00 H new ATOM 191 N CYS A 15 -0.421 -1.537 -1.001 1.00 0.00 N ATOM 192 CA CYS A 15 0.164 -0.229 -1.232 1.00 0.00 C ATOM 193 C CYS A 15 -0.892 0.750 -1.741 1.00 0.00 C ATOM 194 O CYS A 15 -1.502 0.493 -2.777 1.00 0.00 O ATOM 195 CB CYS A 15 1.272 -0.386 -2.275 1.00 0.00 C ATOM 196 SG CYS A 15 2.595 -1.525 -1.794 1.00 0.00 S ATOM 0 H CYS A 15 -0.819 -1.957 -1.841 1.00 0.00 H new ATOM 0 HA CYS A 15 0.567 0.166 -0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.829 -0.735 -3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.707 0.593 -2.476 1.00 0.00 H new ATOM 201 N SER A 16 -1.086 1.894 -1.077 1.00 0.00 N ATOM 202 CA SER A 16 -1.905 2.939 -1.689 1.00 0.00 C ATOM 203 C SER A 16 -1.149 3.557 -2.866 1.00 0.00 C ATOM 204 O SER A 16 0.078 3.499 -2.931 1.00 0.00 O ATOM 205 CB SER A 16 -2.337 4.002 -0.671 1.00 0.00 C ATOM 206 OG SER A 16 -1.252 4.699 -0.101 1.00 0.00 O ATOM 0 H SER A 16 -0.705 2.113 -0.156 1.00 0.00 H new ATOM 0 HA SER A 16 -2.824 2.485 -2.061 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.002 4.714 -1.159 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.910 3.524 0.123 1.00 0.00 H new ATOM 0 HG SER A 16 -1.538 5.122 0.735 1.00 0.00 H new ATOM 212 N GLN A 17 -1.859 4.204 -3.797 1.00 0.00 N ATOM 213 CA GLN A 17 -1.250 4.745 -5.016 1.00 0.00 C ATOM 214 C GLN A 17 -0.222 5.861 -4.761 1.00 0.00 C ATOM 215 O GLN A 17 0.486 6.275 -5.670 1.00 0.00 O ATOM 216 CB GLN A 17 -2.354 5.181 -5.980 1.00 0.00 C ATOM 217 CG GLN A 17 -3.001 6.470 -5.484 1.00 0.00 C ATOM 218 CD GLN A 17 -4.373 6.688 -6.100 1.00 0.00 C ATOM 219 OE1 GLN A 17 -5.386 6.365 -5.488 1.00 0.00 O ATOM 220 NE2 GLN A 17 -4.457 7.229 -7.298 1.00 0.00 N ATOM 0 H GLN A 17 -2.864 4.366 -3.728 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.666 3.946 -5.473 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.939 5.333 -6.976 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.106 4.396 -6.064 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.092 6.436 -4.398 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.357 7.316 -5.724 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.609 7.494 -7.799 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.370 7.383 -7.725 1.00 0.00 H new HETATM 229 N PFF A 18 -0.106 6.316 -3.514 1.00 0.00 N HETATM 230 CA PFF A 18 0.918 7.249 -3.059 1.00 0.00 C HETATM 231 C PFF A 18 2.201 6.529 -2.596 1.00 0.00 C HETATM 232 O PFF A 18 3.157 7.180 -2.163 1.00 0.00 O HETATM 233 CB PFF A 18 0.300 8.104 -1.948 1.00 0.00 C HETATM 234 CG PFF A 18 -0.858 8.951 -2.436 1.00 0.00 C HETATM 235 CD1 PFF A 18 -2.154 8.405 -2.500 1.00 0.00 C HETATM 236 CD2 PFF A 18 -0.572 10.144 -3.126 1.00 0.00 C HETATM 237 CE1 PFF A 18 -3.127 9.003 -3.319 1.00 0.00 C HETATM 238 CE2 PFF A 18 -1.548 10.742 -3.942 1.00 0.00 C HETATM 239 CZ PFF A 18 -2.825 10.168 -4.044 1.00 0.00 C HETATM 240 F PFF A 18 -3.750 10.698 -4.886 1.00 0.00 F HETATM 0 HE2 PFF A 18 -1.313 11.651 -4.495 1.00 0.00 H new HETATM 0 HE1 PFF A 18 -4.121 8.561 -3.392 1.00 0.00 H new HETATM 0 HD2 PFF A 18 0.410 10.606 -3.027 1.00 0.00 H new HETATM 0 HD1 PFF A 18 -2.403 7.519 -1.915 1.00 0.00 H new HETATM 0 HB3 PFF A 18 -0.045 7.454 -1.144 1.00 0.00 H new HETATM 0 HB2 PFF A 18 1.067 8.753 -1.526 1.00 0.00 H new HETATM 0 HA PFF A 18 1.235 7.885 -3.886 1.00 0.00 H new ATOM 249 N GLY A 19 2.236 5.192 -2.681 1.00 0.00 N ATOM 250 CA GLY A 19 3.386 4.343 -2.368 1.00 0.00 C ATOM 251 C GLY A 19 3.483 3.939 -0.895 1.00 0.00 C ATOM 252 O GLY A 19 4.487 3.364 -0.477 1.00 0.00 O ATOM 0 H GLY A 19 1.425 4.652 -2.984 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.335 3.441 -2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.299 4.868 -2.650 1.00 0.00 H new HETATM 256 N PFF A 20 2.454 4.236 -0.102 1.00 0.00 N HETATM 257 CA PFF A 20 2.418 3.920 1.317 1.00 0.00 C HETATM 258 C PFF A 20 1.820 2.527 1.559 1.00 0.00 C HETATM 259 O PFF A 20 0.982 2.082 0.778 1.00 0.00 O HETATM 260 CB PFF A 20 1.594 5.004 2.006 1.00 0.00 C HETATM 261 CG PFF A 20 2.076 6.421 1.763 1.00 0.00 C HETATM 262 CD1 PFF A 20 3.374 6.783 2.153 1.00 0.00 C HETATM 263 CD2 PFF A 20 1.218 7.394 1.221 1.00 0.00 C HETATM 264 CE1 PFF A 20 3.823 8.105 1.989 1.00 0.00 C HETATM 265 CE2 PFF A 20 1.654 8.723 1.086 1.00 0.00 C HETATM 266 CZ PFF A 20 2.963 9.075 1.452 1.00 0.00 C HETATM 267 F PFF A 20 3.399 10.350 1.277 1.00 0.00 F HETATM 0 HE2 PFF A 20 0.975 9.482 0.697 1.00 0.00 H new HETATM 0 HE1 PFF A 20 4.838 8.376 2.279 1.00 0.00 H new HETATM 0 HD2 PFF A 20 0.212 7.117 0.905 1.00 0.00 H new HETATM 0 HD1 PFF A 20 4.038 6.035 2.586 1.00 0.00 H new HETATM 0 HB3 PFF A 20 0.560 4.924 1.669 1.00 0.00 H new HETATM 0 HB2 PFF A 20 1.595 4.814 3.079 1.00 0.00 H new HETATM 0 HA PFF A 20 3.428 3.897 1.726 1.00 0.00 H new ATOM 276 N CYS A 21 2.214 1.852 2.640 1.00 0.00 N ATOM 277 CA CYS A 21 1.869 0.457 2.904 1.00 0.00 C ATOM 278 C CYS A 21 0.877 0.289 4.055 1.00 0.00 C ATOM 279 O CYS A 21 0.991 0.955 5.082 1.00 0.00 O ATOM 280 CB CYS A 21 3.146 -0.311 3.266 1.00 0.00 C ATOM 281 SG CYS A 21 2.879 -2.041 3.737 1.00 0.00 S ATOM 0 H CYS A 21 2.793 2.269 3.369 1.00 0.00 H new ATOM 0 HA CYS A 21 1.399 0.072 1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.826 -0.281 2.415 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.643 0.203 4.089 1.00 0.00 H new ATOM 286 N GLY A 22 -0.013 -0.698 3.937 1.00 0.00 N ATOM 287 CA GLY A 22 -0.708 -1.249 5.092 1.00 0.00 C ATOM 288 C GLY A 22 -1.639 -2.395 4.705 1.00 0.00 C ATOM 289 O GLY A 22 -1.762 -2.743 3.532 1.00 0.00 O ATOM 0 H GLY A 22 -0.267 -1.130 3.049 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.022 -1.605 5.819 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.284 -0.462 5.578 1.00 0.00 H new ATOM 293 N LYS A 23 -2.310 -2.994 5.694 1.00 0.00 N ATOM 294 CA LYS A 23 -3.274 -4.074 5.445 1.00 0.00 C ATOM 295 C LYS A 23 -4.629 -3.579 4.949 1.00 0.00 C ATOM 296 O LYS A 23 -5.329 -4.293 4.233 1.00 0.00 O ATOM 297 CB LYS A 23 -3.432 -4.912 6.727 1.00 0.00 C ATOM 298 CG LYS A 23 -4.305 -6.167 6.564 1.00 0.00 C ATOM 299 CD LYS A 23 -3.646 -7.250 5.697 1.00 0.00 C ATOM 300 CE LYS A 23 -4.589 -7.758 4.599 1.00 0.00 C ATOM 301 NZ LYS A 23 -4.602 -6.856 3.425 1.00 0.00 N ATOM 0 H LYS A 23 -2.204 -2.749 6.678 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.875 -4.689 4.638 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.443 -5.215 7.072 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.863 -4.283 7.506 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.523 -6.581 7.548 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.259 -5.884 6.119 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.741 -6.849 5.241 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.341 -8.085 6.328 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.280 -8.756 4.287 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.599 -7.848 5.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.251 -7.233 2.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.921 -5.910 3.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.643 -6.790 3.027 1.00 0.00 H new ATOM 315 N GLY A 24 -4.971 -2.370 5.372 1.00 0.00 N ATOM 316 CA GLY A 24 -6.335 -1.845 5.419 1.00 0.00 C ATOM 317 C GLY A 24 -6.848 -1.258 4.102 1.00 0.00 C ATOM 318 O GLY A 24 -6.086 -1.026 3.158 1.00 0.00 O ATOM 0 H GLY A 24 -4.280 -1.698 5.706 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.006 -2.646 5.728 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.385 -1.073 6.187 1.00 0.00 H new ATOM 322 N PRO A 25 -8.156 -0.963 4.039 1.00 0.00 N ATOM 323 CA PRO A 25 -8.858 -0.630 2.807 1.00 0.00 C ATOM 324 C PRO A 25 -8.234 0.552 2.071 1.00 0.00 C ATOM 325 O PRO A 25 -7.995 0.452 0.870 1.00 0.00 O ATOM 326 CB PRO A 25 -10.317 -0.381 3.206 1.00 0.00 C ATOM 327 CG PRO A 25 -10.258 -0.125 4.713 1.00 0.00 C ATOM 328 CD PRO A 25 -9.080 -0.988 5.158 1.00 0.00 C ATOM 0 HA PRO A 25 -8.788 -1.446 2.088 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.735 0.473 2.673 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.945 -1.240 2.973 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.095 0.929 4.938 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.183 -0.417 5.209 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -8.618 -0.590 6.061 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.399 -2.005 5.385 1.00 0.00 H new ATOM 336 N LYS A 26 -7.869 1.638 2.761 1.00 0.00 N ATOM 337 CA LYS A 26 -7.227 2.787 2.118 1.00 0.00 C ATOM 338 C LYS A 26 -5.912 2.439 1.411 1.00 0.00 C ATOM 339 O LYS A 26 -5.517 3.158 0.490 1.00 0.00 O ATOM 340 CB LYS A 26 -6.987 3.886 3.157 1.00 0.00 C ATOM 341 CG LYS A 26 -8.260 4.504 3.749 1.00 0.00 C ATOM 342 CD LYS A 26 -9.178 5.209 2.739 1.00 0.00 C ATOM 343 CE LYS A 26 -8.602 6.487 2.106 1.00 0.00 C ATOM 344 NZ LYS A 26 -7.685 6.224 0.971 1.00 0.00 N ATOM 0 H LYS A 26 -8.008 1.744 3.766 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.909 3.134 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.389 3.473 3.970 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.396 4.678 2.697 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.829 3.718 4.245 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.972 5.222 4.517 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.421 4.506 1.942 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.114 5.461 3.238 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.424 7.114 1.761 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.069 7.053 2.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.806 6.963 0.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.702 6.229 1.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.903 5.296 0.556 1.00 0.00 H new ATOM 358 N TYR A 27 -5.265 1.334 1.792 1.00 0.00 N ATOM 359 CA TYR A 27 -4.091 0.819 1.100 1.00 0.00 C ATOM 360 C TYR A 27 -4.486 -0.228 0.065 1.00 0.00 C ATOM 361 O TYR A 27 -4.002 -0.199 -1.059 1.00 0.00 O ATOM 362 CB TYR A 27 -3.127 0.204 2.118 1.00 0.00 C ATOM 363 CG TYR A 27 -2.604 1.183 3.147 1.00 0.00 C ATOM 364 CD1 TYR A 27 -1.609 2.105 2.782 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.082 1.160 4.471 1.00 0.00 C ATOM 366 CE1 TYR A 27 -1.032 2.942 3.754 1.00 0.00 C ATOM 367 CE2 TYR A 27 -2.514 2.015 5.437 1.00 0.00 C ATOM 368 CZ TYR A 27 -1.483 2.900 5.079 1.00 0.00 C ATOM 369 OH TYR A 27 -1.070 3.850 5.964 1.00 0.00 O ATOM 0 H TYR A 27 -5.547 0.772 2.595 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.602 1.644 0.582 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.633 -0.612 2.634 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.282 -0.231 1.585 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.287 2.171 1.753 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.882 0.489 4.746 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.238 3.620 3.477 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.872 1.990 6.456 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.430 4.449 5.526 1.00 0.00 H new ATOM 379 N CYS A 28 -5.354 -1.162 0.449 1.00 0.00 N ATOM 380 CA CYS A 28 -5.554 -2.392 -0.300 1.00 0.00 C ATOM 381 C CYS A 28 -6.744 -2.356 -1.271 1.00 0.00 C ATOM 382 O CYS A 28 -6.731 -3.047 -2.284 1.00 0.00 O ATOM 383 CB CYS A 28 -5.697 -3.508 0.733 1.00 0.00 C ATOM 384 SG CYS A 28 -5.179 -5.110 0.078 1.00 0.00 S ATOM 0 H CYS A 28 -5.934 -1.084 1.285 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.698 -2.555 -0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.100 -3.266 1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.735 -3.569 1.059 1.00 0.00 H new ATOM 389 N GLY A 29 -7.748 -1.520 -0.995 1.00 0.00 N ATOM 390 CA GLY A 29 -8.878 -1.242 -1.888 1.00 0.00 C ATOM 391 C GLY A 29 -9.019 0.245 -2.239 1.00 0.00 C ATOM 392 O GLY A 29 -9.931 0.619 -2.973 1.00 0.00 O ATOM 0 H GLY A 29 -7.800 -1.002 -0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -8.756 -1.816 -2.807 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.799 -1.586 -1.417 1.00 0.00 H new ATOM 396 N ARG A 30 -8.141 1.100 -1.697 1.00 0.00 N ATOM 397 CA ARG A 30 -8.031 2.549 -1.896 1.00 0.00 C ATOM 398 C ARG A 30 -9.186 3.343 -1.295 1.00 0.00 C ATOM 399 O ARG A 30 -8.939 4.281 -0.539 1.00 0.00 O ATOM 400 CB ARG A 30 -7.832 2.892 -3.382 1.00 0.00 C ATOM 401 CG ARG A 30 -6.478 2.400 -3.912 1.00 0.00 C ATOM 402 CD ARG A 30 -5.292 3.113 -3.251 1.00 0.00 C ATOM 403 NE ARG A 30 -5.398 4.574 -3.415 1.00 0.00 N ATOM 404 CZ ARG A 30 -5.600 5.503 -2.489 1.00 0.00 C ATOM 405 NH1 ARG A 30 -5.518 5.269 -1.201 1.00 0.00 N ATOM 406 NH2 ARG A 30 -5.877 6.718 -2.884 1.00 0.00 N ATOM 0 H ARG A 30 -7.427 0.764 -1.051 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.143 2.858 -1.345 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.635 2.444 -3.968 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.903 3.971 -3.517 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.393 1.327 -3.741 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.436 2.555 -4.990 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.258 2.864 -2.190 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.359 2.760 -3.691 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.303 4.918 -4.371 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.289 4.333 -0.866 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.684 6.023 -0.534 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.933 6.930 -3.880 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.037 7.454 -2.196 1.00 0.00 H new HETATM 420 N NH2 A 31 -10.424 2.982 -1.597 1.00 0.00 N TER 423 NH2 A 31 HETATM 424 C1 NAG A 32 -8.367 11.448 -3.149 1.00 0.00 C HETATM 425 C2 NAG A 32 -7.593 10.149 -3.012 1.00 0.00 C HETATM 426 C3 NAG A 32 -6.688 10.283 -1.777 1.00 0.00 C HETATM 427 C4 NAG A 32 -5.786 11.538 -1.853 1.00 0.00 C HETATM 428 C5 NAG A 32 -6.651 12.762 -2.182 1.00 0.00 C HETATM 429 C6 NAG A 32 -5.794 14.021 -2.430 1.00 0.00 C HETATM 430 C7 NAG A 32 -8.717 7.991 -2.185 1.00 0.00 C HETATM 431 C8 NAG A 32 -9.896 7.122 -2.494 1.00 0.00 C HETATM 432 N2 NAG A 32 -8.556 9.020 -3.010 1.00 0.00 N HETATM 433 O1 NAG A 32 -9.078 11.416 -4.321 1.00 0.00 O HETATM 434 O3 NAG A 32 -5.861 9.142 -1.742 1.00 0.00 O HETATM 435 O4 NAG A 32 -5.046 11.819 -0.629 1.00 0.00 O HETATM 436 O5 NAG A 32 -7.473 12.525 -3.314 1.00 0.00 O HETATM 437 O6 NAG A 32 -4.824 13.848 -3.450 1.00 0.00 O HETATM 438 O7 NAG A 32 -7.989 7.709 -1.237 1.00 0.00 O HETATM 0 HO6 NAG A 32 -3.941 13.719 -3.044 1.00 0.00 H new HETATM 0 HO3 NAG A 32 -5.583 8.968 -0.819 1.00 0.00 H new HETATM 0 HO1 NAG A 32 -9.583 12.250 -4.420 1.00 0.00 H new HETATM 0 HN2 NAG A 32 -9.217 9.037 -3.786 1.00 0.00 H new HETATM 0 H83 NAG A 32 -10.809 7.715 -2.440 1.00 0.00 H new HETATM 0 H82 NAG A 32 -9.790 6.708 -3.497 1.00 0.00 H new HETATM 0 H81 NAG A 32 -9.948 6.309 -1.770 1.00 0.00 H new HETATM 0 H62 NAG A 32 -6.449 14.850 -2.698 1.00 0.00 H new HETATM 0 H61 NAG A 32 -5.291 14.298 -1.503 1.00 0.00 H new HETATM 0 H5 NAG A 32 -7.283 12.936 -1.311 1.00 0.00 H new HETATM 0 H4 NAG A 32 -5.050 11.331 -2.630 1.00 0.00 H new HETATM 0 H3 NAG A 32 -7.312 10.375 -0.888 1.00 0.00 H new HETATM 0 H2 NAG A 32 -6.926 9.936 -3.848 1.00 0.00 H new HETATM 0 H1 NAG A 32 -8.994 11.563 -2.265 1.00 0.00 H new HETATM 453 C1 NAG A 33 -4.021 10.951 -0.257 1.00 0.00 C HETATM 454 C2 NAG A 33 -3.002 11.625 0.662 1.00 0.00 C HETATM 455 C3 NAG A 33 -2.044 10.536 1.159 1.00 0.00 C HETATM 456 C4 NAG A 33 -2.805 9.450 1.944 1.00 0.00 C HETATM 457 C5 NAG A 33 -3.848 8.877 0.981 1.00 0.00 C HETATM 458 C6 NAG A 33 -4.774 7.864 1.706 1.00 0.00 C HETATM 459 C7 NAG A 33 -2.148 13.148 -1.188 1.00 0.00 C HETATM 460 C8 NAG A 33 -1.163 14.245 -1.444 1.00 0.00 C HETATM 461 N2 NAG A 33 -2.221 12.735 0.071 1.00 0.00 N HETATM 462 O3 NAG A 33 -1.060 11.152 1.966 1.00 0.00 O HETATM 463 O4 NAG A 33 -1.975 8.334 2.360 1.00 0.00 O HETATM 464 O5 NAG A 33 -4.670 9.911 0.475 1.00 0.00 O HETATM 465 O6 NAG A 33 -4.905 6.604 1.051 1.00 0.00 O HETATM 466 O7 NAG A 33 -2.811 12.697 -2.111 1.00 0.00 O HETATM 0 HO6 NAG A 33 -4.174 6.013 1.329 1.00 0.00 H new HETATM 0 HO3 NAG A 33 -0.443 10.471 2.307 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -1.652 13.263 0.733 1.00 0.00 H new HETATM 0 H83 NAG A 33 -1.427 15.118 -0.847 1.00 0.00 H new HETATM 0 H82 NAG A 33 -0.163 13.907 -1.171 1.00 0.00 H new HETATM 0 H81 NAG A 33 -1.180 14.510 -2.501 1.00 0.00 H new HETATM 0 H62 NAG A 33 -4.390 7.697 2.712 1.00 0.00 H new HETATM 0 H61 NAG A 33 -5.764 8.308 1.812 1.00 0.00 H new HETATM 0 H5 NAG A 33 -3.306 8.383 0.175 1.00 0.00 H new HETATM 0 H4 NAG A 33 -3.211 9.913 2.844 1.00 0.00 H new HETATM 0 H3 NAG A 33 -1.570 10.041 0.311 1.00 0.00 H new HETATM 0 H2 NAG A 33 -3.575 12.098 1.459 1.00 0.00 H new HETATM 480 C1 NAG A 34 -1.372 8.371 3.614 1.00 0.00 C HETATM 481 C2 NAG A 34 -0.852 6.985 3.976 1.00 0.00 C HETATM 482 C3 NAG A 34 0.163 7.070 5.138 1.00 0.00 C HETATM 483 C4 NAG A 34 1.213 8.193 4.921 1.00 0.00 C HETATM 484 C5 NAG A 34 0.420 9.480 4.670 1.00 0.00 C HETATM 485 C6 NAG A 34 1.278 10.735 4.443 1.00 0.00 C HETATM 486 C7 NAG A 34 -2.759 5.494 3.378 1.00 0.00 C HETATM 487 C8 NAG A 34 -3.928 4.757 3.944 1.00 0.00 C HETATM 488 N2 NAG A 34 -1.970 6.074 4.276 1.00 0.00 N HETATM 489 O3 NAG A 34 0.763 5.785 5.238 1.00 0.00 O HETATM 490 O4 NAG A 34 2.102 8.385 6.016 1.00 0.00 O HETATM 491 O5 NAG A 34 -0.289 9.259 3.478 1.00 0.00 O HETATM 492 O6 NAG A 34 0.458 11.878 4.218 1.00 0.00 O HETATM 493 O7 NAG A 34 -2.636 5.579 2.152 1.00 0.00 O HETATM 0 HO6 NAG A 34 -0.010 11.782 3.362 1.00 0.00 H new HETATM 0 HO4 NAG A 34 2.245 7.531 6.475 1.00 0.00 H new HETATM 0 HO3 NAG A 34 1.692 5.880 5.534 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -2.154 5.871 5.258 1.00 0.00 H new HETATM 0 H83 NAG A 34 -3.574 3.965 4.604 1.00 0.00 H new HETATM 0 H82 NAG A 34 -4.555 5.447 4.509 1.00 0.00 H new HETATM 0 H81 NAG A 34 -4.510 4.320 3.133 1.00 0.00 H new HETATM 0 H62 NAG A 34 1.916 10.906 5.310 1.00 0.00 H new HETATM 0 H61 NAG A 34 1.936 10.581 3.588 1.00 0.00 H new HETATM 0 H5 NAG A 34 -0.187 9.672 5.555 1.00 0.00 H new HETATM 0 H4 NAG A 34 1.852 7.911 4.084 1.00 0.00 H new HETATM 0 H3 NAG A 34 -0.337 7.337 6.069 1.00 0.00 H new HETATM 0 H2 NAG A 34 -0.322 6.571 3.118 1.00 0.00 H new