USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=14 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 27 TYR OH : rot 180:sc= 0.992 USER MOD Set 1.2: A 34 NAG O3 : rot -63:sc= 1.19 USER MOD Set 2.1: A 17 GLN : amide:sc= -0.175! C(o=7.2!,f=-0.83!) USER MOD Set 2.2: A 26 LYS NZ :NH3+ -148:sc= 3.33 (180deg=-0.805) USER MOD Set 2.3: A 32 NAG O3 : rot 122:sc= 1.84 USER MOD Set 2.4: A 33 NAG O6 : rot 146:sc= 2.2 USER MOD Single : A 1 VAL N :NH3+ 151:sc= 1.26 (180deg=0.796) USER MOD Single : A 11 SER OG : rot 56:sc= 0.865 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 175:sc= 1.06 USER MOD Single : A 23 LYS NZ :NH3+ 161:sc= 1.24 (180deg=0.98) USER MOD Single : A 32 NAG O1 : rot 180:sc= 0 USER MOD Single : A 32 NAG O6 : rot -143:sc= 0.276 USER MOD Single : A 33 NAG O3 : rot -83:sc= 0.815 USER MOD Single : A 34 NAG O4 : rot -149:sc= 1.19 USER MOD Single : A 34 NAG O6 : rot 180:sc= 0.863 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.367 5.620 7.916 1.00 0.00 N ATOM 2 CA VAL A 1 7.272 4.202 8.310 1.00 0.00 C ATOM 3 C VAL A 1 6.007 3.612 7.711 1.00 0.00 C ATOM 4 O VAL A 1 4.978 4.280 7.726 1.00 0.00 O ATOM 5 CB VAL A 1 7.327 4.017 9.832 1.00 0.00 C ATOM 6 CG1 VAL A 1 6.182 4.706 10.580 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.356 2.533 10.201 1.00 0.00 C ATOM 0 H1 VAL A 1 7.882 6.150 8.648 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.875 5.696 7.011 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.411 6.016 7.811 1.00 0.00 H new ATOM 0 HA VAL A 1 8.138 3.667 7.919 1.00 0.00 H new ATOM 0 HB VAL A 1 8.251 4.500 10.149 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.289 4.530 11.650 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.212 5.778 10.383 1.00 0.00 H new ATOM 0 HG13 VAL A 1 5.229 4.301 10.239 1.00 0.00 H new ATOM 0 HG21 VAL A 1 7.395 2.428 11.285 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.458 2.046 9.821 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.236 2.065 9.760 1.00 0.00 H new ATOM 19 N GLY A 2 6.095 2.411 7.142 1.00 0.00 N ATOM 20 CA GLY A 2 4.989 1.768 6.431 1.00 0.00 C ATOM 21 C GLY A 2 5.019 2.045 4.926 1.00 0.00 C ATOM 22 O GLY A 2 3.992 1.969 4.260 1.00 0.00 O ATOM 0 H GLY A 2 6.946 1.849 7.161 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.030 0.692 6.600 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.043 2.120 6.843 1.00 0.00 H new ATOM 26 N GLU A 3 6.178 2.423 4.390 1.00 0.00 N ATOM 27 CA GLU A 3 6.380 2.842 3.011 1.00 0.00 C ATOM 28 C GLU A 3 6.725 1.648 2.114 1.00 0.00 C ATOM 29 O GLU A 3 7.589 0.837 2.430 1.00 0.00 O ATOM 30 CB GLU A 3 7.444 3.954 2.939 1.00 0.00 C ATOM 31 CG GLU A 3 8.756 3.720 3.708 1.00 0.00 C ATOM 32 CD GLU A 3 8.572 3.905 5.219 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.535 5.066 5.688 1.00 0.00 O ATOM 34 OE2 GLU A 3 8.327 2.888 5.912 1.00 0.00 O ATOM 0 H GLU A 3 7.040 2.445 4.934 1.00 0.00 H new ATOM 0 HA GLU A 3 5.446 3.257 2.632 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.691 4.118 1.890 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.995 4.876 3.309 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.120 2.713 3.507 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.517 4.412 3.347 1.00 0.00 H new ATOM 41 N CYS A 4 6.053 1.532 0.968 1.00 0.00 N ATOM 42 CA CYS A 4 6.303 0.433 0.045 1.00 0.00 C ATOM 43 C CYS A 4 7.627 0.618 -0.700 1.00 0.00 C ATOM 44 O CYS A 4 8.066 1.748 -0.954 1.00 0.00 O ATOM 45 CB CYS A 4 5.196 0.367 -1.016 1.00 0.00 C ATOM 46 SG CYS A 4 3.482 0.487 -0.468 1.00 0.00 S ATOM 0 H CYS A 4 5.333 2.186 0.660 1.00 0.00 H new ATOM 0 HA CYS A 4 6.333 -0.479 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.373 1.169 -1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.308 -0.573 -1.556 1.00 0.00 H new ATOM 51 N VAL A 5 8.136 -0.473 -1.273 1.00 0.00 N ATOM 52 CA VAL A 5 9.170 -0.459 -2.311 1.00 0.00 C ATOM 53 C VAL A 5 8.533 -0.055 -3.647 1.00 0.00 C ATOM 54 O VAL A 5 8.520 -0.810 -4.611 1.00 0.00 O ATOM 55 CB VAL A 5 9.871 -1.828 -2.377 1.00 0.00 C ATOM 56 CG1 VAL A 5 11.117 -1.778 -3.269 1.00 0.00 C ATOM 57 CG2 VAL A 5 10.340 -2.266 -0.985 1.00 0.00 C ATOM 0 H VAL A 5 7.834 -1.415 -1.023 1.00 0.00 H new ATOM 0 HA VAL A 5 9.939 0.276 -2.074 1.00 0.00 H new ATOM 0 HB VAL A 5 9.141 -2.528 -2.783 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.587 -2.761 -3.293 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.829 -1.489 -4.280 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.822 -1.049 -2.869 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.832 -3.236 -1.055 1.00 0.00 H new ATOM 0 HG22 VAL A 5 11.041 -1.531 -0.589 1.00 0.00 H new ATOM 0 HG23 VAL A 5 9.481 -2.343 -0.319 1.00 0.00 H new ATOM 67 N ARG A 6 7.897 1.125 -3.652 1.00 0.00 N ATOM 68 CA ARG A 6 7.152 1.743 -4.754 1.00 0.00 C ATOM 69 C ARG A 6 6.159 0.792 -5.417 1.00 0.00 C ATOM 70 O ARG A 6 5.890 0.864 -6.610 1.00 0.00 O ATOM 71 CB ARG A 6 8.111 2.409 -5.753 1.00 0.00 C ATOM 72 CG ARG A 6 9.035 3.462 -5.115 1.00 0.00 C ATOM 73 CD ARG A 6 8.284 4.580 -4.372 1.00 0.00 C ATOM 74 NE ARG A 6 8.017 4.230 -2.966 1.00 0.00 N ATOM 75 CZ ARG A 6 7.061 4.706 -2.180 1.00 0.00 C ATOM 76 NH1 ARG A 6 6.223 5.639 -2.577 1.00 0.00 N ATOM 77 NH2 ARG A 6 6.935 4.207 -0.979 1.00 0.00 N ATOM 0 H ARG A 6 7.891 1.716 -2.821 1.00 0.00 H new ATOM 0 HA ARG A 6 6.532 2.530 -4.325 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.723 1.640 -6.224 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.528 2.881 -6.543 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.709 2.965 -4.418 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.654 3.908 -5.894 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.870 5.498 -4.411 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.341 4.782 -4.880 1.00 0.00 H new ATOM 0 HE ARG A 6 8.641 3.540 -2.548 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.296 6.022 -3.520 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.501 5.979 -1.942 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.564 3.468 -0.665 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.207 4.556 -0.355 1.00 0.00 H new ATOM 91 N GLY A 7 5.571 -0.060 -4.582 1.00 0.00 N ATOM 92 CA GLY A 7 4.460 -0.930 -4.974 1.00 0.00 C ATOM 93 C GLY A 7 4.191 -2.117 -4.045 1.00 0.00 C ATOM 94 O GLY A 7 3.060 -2.590 -3.986 1.00 0.00 O ATOM 0 H GLY A 7 5.852 -0.169 -3.607 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.554 -0.327 -5.036 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.657 -1.313 -5.975 1.00 0.00 H new ATOM 98 N ARG A 8 5.189 -2.594 -3.288 1.00 0.00 N ATOM 99 CA ARG A 8 5.005 -3.727 -2.372 1.00 0.00 C ATOM 100 C ARG A 8 5.649 -3.513 -1.004 1.00 0.00 C ATOM 101 O ARG A 8 6.452 -2.608 -0.805 1.00 0.00 O ATOM 102 CB ARG A 8 5.534 -5.007 -3.048 1.00 0.00 C ATOM 103 CG ARG A 8 4.404 -5.878 -3.624 1.00 0.00 C ATOM 104 CD ARG A 8 4.295 -7.241 -2.923 1.00 0.00 C ATOM 105 NE ARG A 8 4.048 -7.136 -1.473 1.00 0.00 N ATOM 106 CZ ARG A 8 2.883 -7.005 -0.859 1.00 0.00 C ATOM 107 NH1 ARG A 8 1.759 -6.774 -1.490 1.00 0.00 N ATOM 108 NH2 ARG A 8 2.816 -7.077 0.443 1.00 0.00 N ATOM 0 H ARG A 8 6.134 -2.211 -3.293 1.00 0.00 H new ATOM 0 HA ARG A 8 3.938 -3.824 -2.172 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.222 -4.734 -3.848 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.103 -5.589 -2.323 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.457 -5.348 -3.529 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.577 -6.034 -4.689 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.488 -7.813 -3.381 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.216 -7.801 -3.088 1.00 0.00 H new ATOM 0 HE ARG A 8 4.872 -7.168 -0.873 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.753 -6.686 -2.506 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.889 -6.682 -0.965 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.663 -7.235 0.989 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.917 -6.976 0.914 1.00 0.00 H new ATOM 122 N CYS A 9 5.271 -4.394 -0.083 1.00 0.00 N ATOM 123 CA CYS A 9 5.691 -4.493 1.308 1.00 0.00 C ATOM 124 C CYS A 9 5.779 -5.987 1.669 1.00 0.00 C ATOM 125 O CYS A 9 5.488 -6.823 0.804 1.00 0.00 O ATOM 126 CB CYS A 9 4.640 -3.764 2.154 1.00 0.00 C ATOM 127 SG CYS A 9 5.085 -2.069 2.587 1.00 0.00 S ATOM 0 H CYS A 9 4.599 -5.125 -0.316 1.00 0.00 H new ATOM 0 HA CYS A 9 6.665 -4.039 1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.696 -3.752 1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.472 -4.329 3.071 1.00 0.00 H new ATOM 132 N PRO A 10 6.138 -6.347 2.912 1.00 0.00 N ATOM 133 CA PRO A 10 6.232 -7.735 3.358 1.00 0.00 C ATOM 134 C PRO A 10 4.983 -8.597 3.125 1.00 0.00 C ATOM 135 O PRO A 10 3.946 -8.158 2.611 1.00 0.00 O ATOM 136 CB PRO A 10 6.612 -7.661 4.840 1.00 0.00 C ATOM 137 CG PRO A 10 7.399 -6.354 4.920 1.00 0.00 C ATOM 138 CD PRO A 10 6.636 -5.456 3.949 1.00 0.00 C ATOM 0 HA PRO A 10 6.977 -8.252 2.754 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.732 -7.644 5.483 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.215 -8.516 5.147 1.00 0.00 H new ATOM 0 HG2 PRO A 10 7.408 -5.946 5.931 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.439 -6.486 4.621 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.817 -4.940 4.451 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.286 -4.689 3.529 1.00 0.00 H new ATOM 146 N SER A 11 5.103 -9.876 3.480 1.00 0.00 N ATOM 147 CA SER A 11 4.132 -10.912 3.144 1.00 0.00 C ATOM 148 C SER A 11 2.810 -10.759 3.889 1.00 0.00 C ATOM 149 O SER A 11 2.564 -11.435 4.887 1.00 0.00 O ATOM 150 CB SER A 11 4.720 -12.286 3.428 1.00 0.00 C ATOM 151 OG SER A 11 5.026 -12.376 4.802 1.00 0.00 O ATOM 0 H SER A 11 5.894 -10.226 4.020 1.00 0.00 H new ATOM 0 HA SER A 11 3.915 -10.803 2.081 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.011 -13.065 3.148 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.618 -12.443 2.831 1.00 0.00 H new ATOM 0 HG SER A 11 4.224 -12.178 5.329 1.00 0.00 H new ATOM 157 N GLY A 12 1.956 -9.895 3.356 1.00 0.00 N ATOM 158 CA GLY A 12 0.555 -9.779 3.755 1.00 0.00 C ATOM 159 C GLY A 12 -0.075 -8.413 3.486 1.00 0.00 C ATOM 160 O GLY A 12 -1.303 -8.313 3.427 1.00 0.00 O ATOM 0 H GLY A 12 2.221 -9.241 2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.022 -10.540 3.230 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.475 -9.997 4.820 1.00 0.00 H new ATOM 164 N MET A 13 0.726 -7.358 3.298 1.00 0.00 N ATOM 165 CA MET A 13 0.181 -6.013 3.119 1.00 0.00 C ATOM 166 C MET A 13 -0.217 -5.740 1.664 1.00 0.00 C ATOM 167 O MET A 13 0.220 -6.430 0.738 1.00 0.00 O ATOM 168 CB MET A 13 1.200 -4.957 3.568 1.00 0.00 C ATOM 169 CG MET A 13 1.652 -5.089 5.026 1.00 0.00 C ATOM 170 SD MET A 13 3.009 -6.256 5.309 1.00 0.00 S ATOM 171 CE MET A 13 3.256 -5.997 7.085 1.00 0.00 C ATOM 0 H MET A 13 1.744 -7.411 3.266 1.00 0.00 H new ATOM 0 HA MET A 13 -0.716 -5.951 3.735 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.076 -5.018 2.922 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.766 -3.967 3.424 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.958 -4.106 5.385 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.797 -5.397 5.628 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.062 -6.640 7.438 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.517 -4.955 7.268 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.338 -6.240 7.619 1.00 0.00 H new ATOM 181 N CYS A 14 -0.975 -4.669 1.460 1.00 0.00 N ATOM 182 CA CYS A 14 -1.283 -4.086 0.160 1.00 0.00 C ATOM 183 C CYS A 14 -0.760 -2.642 0.158 1.00 0.00 C ATOM 184 O CYS A 14 -0.468 -2.114 1.232 1.00 0.00 O ATOM 185 CB CYS A 14 -2.798 -4.153 -0.036 1.00 0.00 C ATOM 186 SG CYS A 14 -3.561 -5.726 0.471 1.00 0.00 S ATOM 0 H CYS A 14 -1.411 -4.161 2.230 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.809 -4.622 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.260 -3.342 0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.023 -3.978 -1.088 1.00 0.00 H new ATOM 191 N CYS A 15 -0.610 -2.015 -1.015 1.00 0.00 N ATOM 192 CA CYS A 15 0.111 -0.748 -1.159 1.00 0.00 C ATOM 193 C CYS A 15 -0.777 0.378 -1.722 1.00 0.00 C ATOM 194 O CYS A 15 -1.693 0.129 -2.500 1.00 0.00 O ATOM 195 CB CYS A 15 1.327 -0.992 -2.061 1.00 0.00 C ATOM 196 SG CYS A 15 2.438 0.428 -2.216 1.00 0.00 S ATOM 0 H CYS A 15 -0.987 -2.374 -1.892 1.00 0.00 H new ATOM 0 HA CYS A 15 0.429 -0.410 -0.173 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.891 -1.838 -1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.977 -1.274 -3.054 1.00 0.00 H new ATOM 201 N SER A 16 -0.485 1.625 -1.338 1.00 0.00 N ATOM 202 CA SER A 16 -1.330 2.795 -1.559 1.00 0.00 C ATOM 203 C SER A 16 -0.789 3.758 -2.612 1.00 0.00 C ATOM 204 O SER A 16 0.273 3.571 -3.201 1.00 0.00 O ATOM 205 CB SER A 16 -1.474 3.563 -0.247 1.00 0.00 C ATOM 206 OG SER A 16 -0.325 4.364 -0.012 1.00 0.00 O ATOM 0 H SER A 16 0.380 1.852 -0.847 1.00 0.00 H new ATOM 0 HA SER A 16 -2.285 2.416 -1.924 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.363 4.193 -0.283 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.612 2.864 0.578 1.00 0.00 H new ATOM 0 HG SER A 16 -0.466 4.911 0.789 1.00 0.00 H new ATOM 212 N GLN A 17 -1.509 4.863 -2.799 1.00 0.00 N ATOM 213 CA GLN A 17 -1.305 5.811 -3.883 1.00 0.00 C ATOM 214 C GLN A 17 -0.170 6.802 -3.576 1.00 0.00 C ATOM 215 O GLN A 17 0.325 7.467 -4.478 1.00 0.00 O ATOM 216 CB GLN A 17 -2.634 6.529 -4.176 1.00 0.00 C ATOM 217 CG GLN A 17 -3.841 5.586 -4.390 1.00 0.00 C ATOM 218 CD GLN A 17 -4.295 4.895 -3.103 1.00 0.00 C ATOM 219 OE1 GLN A 17 -4.130 5.428 -2.011 1.00 0.00 O ATOM 220 NE2 GLN A 17 -4.737 3.655 -3.148 1.00 0.00 N ATOM 0 H GLN A 17 -2.274 5.128 -2.178 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.991 5.268 -4.775 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.858 7.203 -3.349 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.510 7.147 -5.066 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.673 6.157 -4.802 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.577 4.829 -5.129 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.880 3.197 -4.048 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.937 3.153 -2.283 1.00 0.00 H new HETATM 229 N PFF A 18 0.303 6.850 -2.324 1.00 0.00 N HETATM 230 CA PFF A 18 1.600 7.445 -1.967 1.00 0.00 C HETATM 231 C PFF A 18 2.687 6.356 -1.851 1.00 0.00 C HETATM 232 O PFF A 18 3.855 6.632 -1.559 1.00 0.00 O HETATM 233 CB PFF A 18 1.459 8.237 -0.652 1.00 0.00 C HETATM 234 CG PFF A 18 1.075 9.703 -0.788 1.00 0.00 C HETATM 235 CD1 PFF A 18 0.248 10.140 -1.840 1.00 0.00 C HETATM 236 CD2 PFF A 18 1.664 10.652 0.072 1.00 0.00 C HETATM 237 CE1 PFF A 18 0.026 11.513 -2.041 1.00 0.00 C HETATM 238 CE2 PFF A 18 1.435 12.024 -0.127 1.00 0.00 C HETATM 239 CZ PFF A 18 0.613 12.456 -1.180 1.00 0.00 C HETATM 240 F PFF A 18 0.402 13.784 -1.377 1.00 0.00 F HETATM 0 HE2 PFF A 18 1.896 12.754 0.538 1.00 0.00 H new HETATM 0 HE1 PFF A 18 -0.603 11.847 -2.866 1.00 0.00 H new HETATM 0 HD2 PFF A 18 2.299 10.321 0.894 1.00 0.00 H new HETATM 0 HD1 PFF A 18 -0.222 9.411 -2.501 1.00 0.00 H new HETATM 0 HB3 PFF A 18 0.710 7.743 -0.033 1.00 0.00 H new HETATM 0 HB2 PFF A 18 2.405 8.179 -0.114 1.00 0.00 H new HETATM 0 HA PFF A 18 1.909 8.131 -2.756 1.00 0.00 H new ATOM 249 N GLY A 19 2.324 5.090 -2.065 1.00 0.00 N ATOM 250 CA GLY A 19 3.192 3.971 -1.767 1.00 0.00 C ATOM 251 C GLY A 19 3.449 3.830 -0.273 1.00 0.00 C ATOM 252 O GLY A 19 4.598 3.732 0.152 1.00 0.00 O ATOM 0 H GLY A 19 1.418 4.821 -2.450 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.743 3.053 -2.146 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.141 4.100 -2.287 1.00 0.00 H new HETATM 256 N PFF A 20 2.394 3.796 0.532 1.00 0.00 N HETATM 257 CA PFF A 20 2.446 3.239 1.876 1.00 0.00 C HETATM 258 C PFF A 20 1.623 1.955 1.907 1.00 0.00 C HETATM 259 O PFF A 20 0.847 1.716 0.986 1.00 0.00 O HETATM 260 CB PFF A 20 1.909 4.271 2.857 1.00 0.00 C HETATM 261 CG PFF A 20 2.890 5.383 3.146 1.00 0.00 C HETATM 262 CD1 PFF A 20 3.030 6.450 2.242 1.00 0.00 C HETATM 263 CD2 PFF A 20 3.756 5.284 4.250 1.00 0.00 C HETATM 264 CE1 PFF A 20 4.024 7.422 2.448 1.00 0.00 C HETATM 265 CE2 PFF A 20 4.754 6.251 4.454 1.00 0.00 C HETATM 266 CZ PFF A 20 4.886 7.322 3.554 1.00 0.00 C HETATM 267 F PFF A 20 5.837 8.272 3.763 1.00 0.00 F HETATM 0 HE2 PFF A 20 5.425 6.171 5.309 1.00 0.00 H new HETATM 0 HE1 PFF A 20 4.127 8.253 1.750 1.00 0.00 H new HETATM 0 HD2 PFF A 20 3.652 4.454 4.949 1.00 0.00 H new HETATM 0 HD1 PFF A 20 2.367 6.524 1.380 1.00 0.00 H new HETATM 0 HB3 PFF A 20 0.991 4.700 2.457 1.00 0.00 H new HETATM 0 HB2 PFF A 20 1.648 3.774 3.791 1.00 0.00 H new HETATM 0 HA PFF A 20 3.470 2.997 2.161 1.00 0.00 H new ATOM 276 N CYS A 21 1.770 1.111 2.925 1.00 0.00 N ATOM 277 CA CYS A 21 1.147 -0.203 2.894 1.00 0.00 C ATOM 278 C CYS A 21 0.390 -0.563 4.167 1.00 0.00 C ATOM 279 O CYS A 21 0.655 -0.048 5.250 1.00 0.00 O ATOM 280 CB CYS A 21 2.207 -1.247 2.544 1.00 0.00 C ATOM 281 SG CYS A 21 3.535 -1.461 3.753 1.00 0.00 S ATOM 0 H CYS A 21 2.307 1.312 3.768 1.00 0.00 H new ATOM 0 HA CYS A 21 0.378 -0.183 2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.711 -2.207 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.653 -0.977 1.587 1.00 0.00 H new ATOM 286 N GLY A 22 -0.569 -1.474 4.014 1.00 0.00 N ATOM 287 CA GLY A 22 -1.447 -1.897 5.091 1.00 0.00 C ATOM 288 C GLY A 22 -2.530 -2.816 4.540 1.00 0.00 C ATOM 289 O GLY A 22 -2.417 -3.303 3.414 1.00 0.00 O ATOM 0 H GLY A 22 -0.756 -1.941 3.127 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.873 -2.415 5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.901 -1.027 5.566 1.00 0.00 H new ATOM 293 N LYS A 23 -3.583 -3.052 5.324 1.00 0.00 N ATOM 294 CA LYS A 23 -4.744 -3.844 4.899 1.00 0.00 C ATOM 295 C LYS A 23 -6.063 -3.107 5.154 1.00 0.00 C ATOM 296 O LYS A 23 -7.086 -3.713 5.466 1.00 0.00 O ATOM 297 CB LYS A 23 -4.665 -5.245 5.529 1.00 0.00 C ATOM 298 CG LYS A 23 -5.022 -6.306 4.479 1.00 0.00 C ATOM 299 CD LYS A 23 -4.723 -7.715 5.005 1.00 0.00 C ATOM 300 CE LYS A 23 -4.927 -8.780 3.921 1.00 0.00 C ATOM 301 NZ LYS A 23 -3.959 -8.628 2.807 1.00 0.00 N ATOM 0 H LYS A 23 -3.657 -2.698 6.278 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.721 -3.981 3.818 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.661 -5.425 5.915 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.349 -5.313 6.375 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.078 -6.226 4.219 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.455 -6.126 3.566 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.696 -7.758 5.368 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.371 -7.931 5.854 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.821 -9.771 4.362 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.943 -8.711 3.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.904 -9.518 2.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.273 -7.863 2.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.021 -8.397 3.192 1.00 0.00 H new ATOM 315 N GLY A 24 -6.007 -1.776 5.044 1.00 0.00 N ATOM 316 CA GLY A 24 -7.150 -0.874 5.152 1.00 0.00 C ATOM 317 C GLY A 24 -7.484 -0.204 3.811 1.00 0.00 C ATOM 318 O GLY A 24 -6.719 -0.322 2.848 1.00 0.00 O ATOM 0 H GLY A 24 -5.131 -1.283 4.871 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.018 -1.430 5.505 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.938 -0.107 5.897 1.00 0.00 H new ATOM 322 N PRO A 25 -8.618 0.518 3.756 1.00 0.00 N ATOM 323 CA PRO A 25 -9.248 1.054 2.553 1.00 0.00 C ATOM 324 C PRO A 25 -8.294 1.475 1.434 1.00 0.00 C ATOM 325 O PRO A 25 -8.193 0.775 0.430 1.00 0.00 O ATOM 326 CB PRO A 25 -10.164 2.173 3.052 1.00 0.00 C ATOM 327 CG PRO A 25 -10.662 1.583 4.371 1.00 0.00 C ATOM 328 CD PRO A 25 -9.434 0.849 4.915 1.00 0.00 C ATOM 0 HA PRO A 25 -9.807 0.271 2.040 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -9.627 3.110 3.197 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.980 2.377 2.358 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.002 2.360 5.056 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.501 0.904 4.217 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -8.882 1.477 5.614 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.726 -0.051 5.457 1.00 0.00 H new ATOM 336 N LYS A 26 -7.560 2.581 1.583 1.00 0.00 N ATOM 337 CA LYS A 26 -6.676 3.060 0.520 1.00 0.00 C ATOM 338 C LYS A 26 -5.403 2.225 0.337 1.00 0.00 C ATOM 339 O LYS A 26 -4.677 2.470 -0.625 1.00 0.00 O ATOM 340 CB LYS A 26 -6.336 4.534 0.759 1.00 0.00 C ATOM 341 CG LYS A 26 -7.557 5.454 0.626 1.00 0.00 C ATOM 342 CD LYS A 26 -7.118 6.865 0.215 1.00 0.00 C ATOM 343 CE LYS A 26 -6.886 6.908 -1.300 1.00 0.00 C ATOM 344 NZ LYS A 26 -6.177 8.134 -1.723 1.00 0.00 N ATOM 0 H LYS A 26 -7.561 3.158 2.424 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.225 2.949 -0.415 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.908 4.647 1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.572 4.846 0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.246 5.050 -0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.095 5.495 1.573 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.880 7.591 0.498 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.204 7.141 0.741 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.309 6.034 -1.602 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.845 6.850 -1.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.493 8.407 -2.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.386 8.904 -1.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.153 7.955 -1.736 1.00 0.00 H new ATOM 358 N TYR A 27 -5.139 1.237 1.199 1.00 0.00 N ATOM 359 CA TYR A 27 -4.014 0.321 1.029 1.00 0.00 C ATOM 360 C TYR A 27 -4.410 -0.898 0.203 1.00 0.00 C ATOM 361 O TYR A 27 -3.655 -1.300 -0.675 1.00 0.00 O ATOM 362 CB TYR A 27 -3.480 -0.157 2.383 1.00 0.00 C ATOM 363 CG TYR A 27 -3.022 0.939 3.326 1.00 0.00 C ATOM 364 CD1 TYR A 27 -1.819 1.618 3.071 1.00 0.00 C ATOM 365 CD2 TYR A 27 -3.769 1.259 4.476 1.00 0.00 C ATOM 366 CE1 TYR A 27 -1.343 2.585 3.976 1.00 0.00 C ATOM 367 CE2 TYR A 27 -3.282 2.218 5.386 1.00 0.00 C ATOM 368 CZ TYR A 27 -2.070 2.882 5.139 1.00 0.00 C ATOM 369 OH TYR A 27 -1.691 3.902 5.960 1.00 0.00 O ATOM 0 H TYR A 27 -5.700 1.053 2.031 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.235 0.875 0.505 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.260 -0.736 2.878 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.644 -0.834 2.206 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.257 1.397 2.176 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.714 0.770 4.660 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.415 3.100 3.775 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.845 2.444 6.280 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.312 3.962 6.716 1.00 0.00 H new ATOM 379 N CYS A 28 -5.561 -1.522 0.488 1.00 0.00 N ATOM 380 CA CYS A 28 -5.936 -2.746 -0.214 1.00 0.00 C ATOM 381 C CYS A 28 -7.302 -2.682 -0.917 1.00 0.00 C ATOM 382 O CYS A 28 -7.787 -3.699 -1.411 1.00 0.00 O ATOM 383 CB CYS A 28 -5.900 -3.873 0.812 1.00 0.00 C ATOM 384 SG CYS A 28 -5.542 -5.485 0.072 1.00 0.00 S ATOM 0 H CYS A 28 -6.233 -1.204 1.186 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.227 -2.910 -1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.145 -3.648 1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.860 -3.920 1.327 1.00 0.00 H new ATOM 389 N GLY A 29 -7.974 -1.525 -0.914 1.00 0.00 N ATOM 390 CA GLY A 29 -9.377 -1.406 -1.315 1.00 0.00 C ATOM 391 C GLY A 29 -10.348 -1.831 -0.205 1.00 0.00 C ATOM 392 O GLY A 29 -11.542 -1.977 -0.461 1.00 0.00 O ATOM 0 H GLY A 29 -7.555 -0.639 -0.631 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.584 -0.374 -1.597 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.551 -2.019 -2.199 1.00 0.00 H new ATOM 396 N ARG A 30 -9.818 -2.120 0.992 1.00 0.00 N ATOM 397 CA ARG A 30 -10.457 -2.597 2.226 1.00 0.00 C ATOM 398 C ARG A 30 -9.343 -2.979 3.197 1.00 0.00 C ATOM 399 O ARG A 30 -8.179 -2.845 2.841 1.00 0.00 O ATOM 400 CB ARG A 30 -11.459 -3.753 2.004 1.00 0.00 C ATOM 401 CG ARG A 30 -10.866 -5.104 1.558 1.00 0.00 C ATOM 402 CD ARG A 30 -10.145 -5.093 0.206 1.00 0.00 C ATOM 403 NE ARG A 30 -11.007 -4.589 -0.876 1.00 0.00 N ATOM 404 CZ ARG A 30 -10.814 -4.764 -2.173 1.00 0.00 C ATOM 405 NH1 ARG A 30 -9.662 -5.180 -2.639 1.00 0.00 N ATOM 406 NH2 ARG A 30 -11.769 -4.476 -3.025 1.00 0.00 N ATOM 0 H ARG A 30 -8.814 -2.012 1.134 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.071 -1.797 2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.007 -3.912 2.933 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.185 -3.436 1.255 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.165 -5.443 2.321 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.671 -5.838 1.515 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.252 -4.472 0.277 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.813 -6.103 -0.036 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.831 -4.055 -0.600 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.893 -5.375 -1.998 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.534 -5.308 -3.643 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.662 -4.117 -2.688 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.619 -4.611 -4.025 1.00 0.00 H new HETATM 420 N NH2 A 31 -9.657 -3.427 4.402 1.00 0.00 N TER 423 NH2 A 31 HETATM 424 C1 NAG A 32 -6.607 13.349 -3.222 1.00 0.00 C HETATM 425 C2 NAG A 32 -6.636 11.917 -2.705 1.00 0.00 C HETATM 426 C3 NAG A 32 -6.027 11.910 -1.295 1.00 0.00 C HETATM 427 C4 NAG A 32 -4.607 12.489 -1.330 1.00 0.00 C HETATM 428 C5 NAG A 32 -4.704 13.902 -1.916 1.00 0.00 C HETATM 429 C6 NAG A 32 -3.319 14.574 -1.980 1.00 0.00 C HETATM 430 C7 NAG A 32 -8.330 10.195 -3.256 1.00 0.00 C HETATM 431 C8 NAG A 32 -9.794 9.901 -3.357 1.00 0.00 C HETATM 432 N2 NAG A 32 -8.010 11.373 -2.739 1.00 0.00 N HETATM 433 O1 NAG A 32 -6.959 13.373 -4.545 1.00 0.00 O HETATM 434 O3 NAG A 32 -5.946 10.588 -0.805 1.00 0.00 O HETATM 435 O4 NAG A 32 -4.054 12.537 0.011 1.00 0.00 O HETATM 436 O5 NAG A 32 -5.284 13.850 -3.210 1.00 0.00 O HETATM 437 O6 NAG A 32 -2.331 13.727 -2.540 1.00 0.00 O HETATM 438 O7 NAG A 32 -7.502 9.359 -3.600 1.00 0.00 O HETATM 0 HO6 NAG A 32 -1.481 13.863 -2.072 1.00 0.00 H new HETATM 0 HO3 NAG A 32 -5.015 10.379 -0.580 1.00 0.00 H new HETATM 0 HO1 NAG A 32 -6.940 14.297 -4.872 1.00 0.00 H new HETATM 0 HN2 NAG A 32 -8.759 11.939 -2.340 1.00 0.00 H new HETATM 0 H83 NAG A 32 -10.240 9.927 -2.363 1.00 0.00 H new HETATM 0 H82 NAG A 32 -10.273 10.649 -3.989 1.00 0.00 H new HETATM 0 H81 NAG A 32 -9.937 8.913 -3.793 1.00 0.00 H new HETATM 0 H62 NAG A 32 -3.388 15.487 -2.572 1.00 0.00 H new HETATM 0 H61 NAG A 32 -3.014 14.868 -0.976 1.00 0.00 H new HETATM 0 H5 NAG A 32 -5.338 14.500 -1.262 1.00 0.00 H new HETATM 0 H4 NAG A 32 -3.951 11.866 -1.939 1.00 0.00 H new HETATM 0 H3 NAG A 32 -6.665 12.513 -0.649 1.00 0.00 H new HETATM 0 H2 NAG A 32 -6.044 11.263 -3.345 1.00 0.00 H new HETATM 0 H1 NAG A 32 -7.280 13.930 -2.591 1.00 0.00 H new HETATM 453 C1 NAG A 33 -2.995 11.677 0.300 1.00 0.00 C HETATM 454 C2 NAG A 33 -2.406 12.092 1.639 1.00 0.00 C HETATM 455 C3 NAG A 33 -1.428 11.008 2.136 1.00 0.00 C HETATM 456 C4 NAG A 33 -2.030 9.595 2.052 1.00 0.00 C HETATM 457 C5 NAG A 33 -2.554 9.385 0.629 1.00 0.00 C HETATM 458 C6 NAG A 33 -3.140 7.967 0.473 1.00 0.00 C HETATM 459 C7 NAG A 33 -0.683 13.955 1.944 1.00 0.00 C HETATM 460 C8 NAG A 33 -0.448 15.398 1.626 1.00 0.00 C HETATM 461 N2 NAG A 33 -1.845 13.462 1.524 1.00 0.00 N HETATM 462 O3 NAG A 33 -1.186 11.305 3.492 1.00 0.00 O HETATM 463 O4 NAG A 33 -1.077 8.549 2.377 1.00 0.00 O HETATM 464 O5 NAG A 33 -3.549 10.369 0.382 1.00 0.00 O HETATM 465 O6 NAG A 33 -3.625 7.729 -0.839 1.00 0.00 O HETATM 466 O7 NAG A 33 0.156 13.317 2.562 1.00 0.00 O HETATM 0 HO6 NAG A 33 -3.472 6.791 -1.079 1.00 0.00 H new HETATM 0 HO3 NAG A 33 -0.486 11.988 3.557 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -2.447 14.133 1.046 1.00 0.00 H new HETATM 0 H83 NAG A 33 -0.472 15.541 0.546 1.00 0.00 H new HETATM 0 H82 NAG A 33 -1.226 16.004 2.090 1.00 0.00 H new HETATM 0 H81 NAG A 33 0.526 15.702 2.011 1.00 0.00 H new HETATM 0 H62 NAG A 33 -2.374 7.230 0.714 1.00 0.00 H new HETATM 0 H61 NAG A 33 -3.951 7.830 1.189 1.00 0.00 H new HETATM 0 H5 NAG A 33 -1.742 9.484 -0.091 1.00 0.00 H new HETATM 0 H4 NAG A 33 -2.829 9.526 2.790 1.00 0.00 H new HETATM 0 H3 NAG A 33 -0.529 11.013 1.520 1.00 0.00 H new HETATM 0 H2 NAG A 33 -3.169 12.157 2.415 1.00 0.00 H new HETATM 480 C1 NAG A 34 -0.622 8.479 3.695 1.00 0.00 C HETATM 481 C2 NAG A 34 -0.485 7.014 4.089 1.00 0.00 C HETATM 482 C3 NAG A 34 0.134 6.975 5.482 1.00 0.00 C HETATM 483 C4 NAG A 34 1.452 7.740 5.522 1.00 0.00 C HETATM 484 C5 NAG A 34 1.193 9.178 5.053 1.00 0.00 C HETATM 485 C6 NAG A 34 2.513 9.973 5.041 1.00 0.00 C HETATM 486 C7 NAG A 34 -2.243 5.578 3.112 1.00 0.00 C HETATM 487 C8 NAG A 34 -3.648 5.081 3.250 1.00 0.00 C HETATM 488 N2 NAG A 34 -1.802 6.349 4.090 1.00 0.00 N HETATM 489 O3 NAG A 34 0.449 5.654 5.855 1.00 0.00 O HETATM 490 O4 NAG A 34 1.981 7.629 6.837 1.00 0.00 O HETATM 491 O5 NAG A 34 0.648 9.126 3.744 1.00 0.00 O HETATM 492 O6 NAG A 34 3.208 9.884 6.278 1.00 0.00 O HETATM 493 O7 NAG A 34 -1.576 5.290 2.130 1.00 0.00 O HETATM 0 HO6 NAG A 34 4.039 10.401 6.224 1.00 0.00 H new HETATM 0 HO4 NAG A 34 2.490 8.438 7.054 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -0.374 5.125 5.912 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -2.410 6.494 4.896 1.00 0.00 H new HETATM 0 H83 NAG A 34 -3.738 4.492 4.163 1.00 0.00 H new HETATM 0 H82 NAG A 34 -4.331 5.929 3.297 1.00 0.00 H new HETATM 0 H81 NAG A 34 -3.900 4.460 2.391 1.00 0.00 H new HETATM 0 H62 NAG A 34 3.152 9.600 4.240 1.00 0.00 H new HETATM 0 H61 NAG A 34 2.302 11.019 4.820 1.00 0.00 H new HETATM 0 H5 NAG A 34 0.498 9.674 5.730 1.00 0.00 H new HETATM 0 H4 NAG A 34 2.205 7.333 4.847 1.00 0.00 H new HETATM 0 H3 NAG A 34 -0.602 7.418 6.153 1.00 0.00 H new HETATM 0 H2 NAG A 34 0.144 6.484 3.374 1.00 0.00 H new