USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 256 hydrogens (16 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 3 ASNHD21 : A 3 ASN ND2 : A 300 NAG C1 :(H bumps) USER MOD Set 1.1: A 17 HIS : no HD1:sc= -0.0256 X(o=0.72,f=0.43) USER MOD Set 1.2: A 21 THR OG1 : rot -72:sc= 0.75 USER MOD Single : A 1 CYS N :NH3+ -162:sc= 0 (180deg=-0.252) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 130:sc= -0.0413 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -1.37 X(o=-1.4,f=-1.6) USER MOD Single : A 18 LYS NZ :NH3+ -170:sc= -0.0056 (180deg=-0.109) USER MOD Single : A 20 GLN : amide:sc= -0.819 X(o=-0.82,f=-0.81) USER MOD Single : A 22 TYR OH : rot -153:sc= 0.455 USER MOD Single : A 25 THR OG1 : rot 1:sc= 0.278 USER MOD Single : A 31 THR OG1 : rot 56:sc= 0.227 USER MOD Single : A 300 NAG O3 : rot 152:sc= 0.00408 USER MOD Single : A 300 NAG O4 : rot 160:sc= 0.00117 USER MOD Single : A 300 NAG O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.068 -16.741 6.612 1.00 0.00 N ATOM 2 CA CYS A 1 4.730 -15.594 7.255 1.00 0.00 C ATOM 3 C CYS A 1 5.489 -16.048 8.505 1.00 0.00 C ATOM 4 O CYS A 1 5.093 -15.733 9.627 1.00 0.00 O ATOM 5 CB CYS A 1 3.703 -14.491 7.551 1.00 0.00 C ATOM 6 SG CYS A 1 4.380 -12.914 8.141 1.00 0.00 S ATOM 0 H1 CYS A 1 3.822 -16.495 5.632 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.711 -17.558 6.613 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.202 -16.981 7.136 1.00 0.00 H new ATOM 0 HA CYS A 1 5.469 -15.170 6.576 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.131 -14.301 6.643 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.002 -14.865 8.297 1.00 0.00 H new ATOM 13 N SER A 2 6.568 -16.816 8.297 1.00 0.00 N ATOM 14 CA SER A 2 7.347 -17.445 9.358 1.00 0.00 C ATOM 15 C SER A 2 8.841 -17.243 9.096 1.00 0.00 C ATOM 16 O SER A 2 9.599 -18.207 9.002 1.00 0.00 O ATOM 17 CB SER A 2 6.971 -18.930 9.451 1.00 0.00 C ATOM 18 OG SER A 2 5.595 -19.068 9.738 1.00 0.00 O ATOM 0 H SER A 2 6.926 -17.018 7.364 1.00 0.00 H new ATOM 0 HA SER A 2 7.121 -16.981 10.318 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.206 -19.432 8.512 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.562 -19.414 10.228 1.00 0.00 H new ATOM 0 HG SER A 2 5.366 -20.019 9.793 1.00 0.00 H new ATOM 24 N ASN A 3 9.248 -15.972 8.989 1.00 0.00 N ATOM 25 CA ASN A 3 10.624 -15.535 8.770 1.00 0.00 C ATOM 26 C ASN A 3 10.712 -14.008 8.768 1.00 0.00 C ATOM 27 O ASN A 3 11.717 -13.457 9.215 1.00 0.00 O ATOM 28 CB ASN A 3 11.218 -16.113 7.475 1.00 0.00 C ATOM 29 CG ASN A 3 10.304 -15.965 6.262 1.00 0.00 C ATOM 30 OD1 ASN A 3 10.234 -14.893 5.660 1.00 0.00 O ATOM 31 ND2 ASN A 3 9.643 -17.067 5.886 1.00 0.00 N ATOM 0 H ASN A 3 8.596 -15.190 9.056 1.00 0.00 H new ATOM 0 HA ASN A 3 11.219 -15.921 9.598 1.00 0.00 H new ATOM 0 HB2 ASN A 3 12.166 -15.617 7.267 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.438 -17.170 7.627 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.739 -17.928 6.424 1.00 0.00 H new ATOM 37 N LEU A 4 9.668 -13.334 8.263 1.00 0.00 N ATOM 38 CA LEU A 4 9.561 -11.885 8.186 1.00 0.00 C ATOM 39 C LEU A 4 10.603 -11.330 7.212 1.00 0.00 C ATOM 40 O LEU A 4 11.528 -10.626 7.612 1.00 0.00 O ATOM 41 CB LEU A 4 9.622 -11.232 9.580 1.00 0.00 C ATOM 42 CG LEU A 4 8.665 -11.859 10.610 1.00 0.00 C ATOM 43 CD1 LEU A 4 8.761 -11.080 11.926 1.00 0.00 C ATOM 44 CD2 LEU A 4 7.212 -11.860 10.123 1.00 0.00 C ATOM 0 H LEU A 4 8.848 -13.809 7.885 1.00 0.00 H new ATOM 0 HA LEU A 4 8.580 -11.626 7.789 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.642 -11.302 9.958 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.390 -10.171 9.483 1.00 0.00 H new ATOM 0 HG LEU A 4 8.964 -12.897 10.755 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.085 -11.520 12.659 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.783 -11.125 12.302 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.483 -10.040 11.754 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.574 -12.312 10.883 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.889 -10.835 9.940 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.138 -12.434 9.199 1.00 0.00 H new ATOM 56 N SER A 5 10.434 -11.660 5.926 1.00 0.00 N ATOM 57 CA SER A 5 11.307 -11.229 4.844 1.00 0.00 C ATOM 58 C SER A 5 10.482 -11.126 3.563 1.00 0.00 C ATOM 59 O SER A 5 10.279 -10.029 3.049 1.00 0.00 O ATOM 60 CB SER A 5 12.481 -12.206 4.704 1.00 0.00 C ATOM 61 OG SER A 5 13.313 -11.820 3.632 1.00 0.00 O ATOM 0 H SER A 5 9.665 -12.249 5.608 1.00 0.00 H new ATOM 0 HA SER A 5 11.732 -10.248 5.056 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.056 -12.229 5.630 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.105 -13.215 4.537 1.00 0.00 H new ATOM 0 HG SER A 5 14.059 -12.450 3.554 1.00 0.00 H new ATOM 67 N THR A 6 9.979 -12.267 3.073 1.00 0.00 N ATOM 68 CA THR A 6 9.027 -12.320 1.970 1.00 0.00 C ATOM 69 C THR A 6 7.694 -11.708 2.407 1.00 0.00 C ATOM 70 O THR A 6 7.052 -11.005 1.630 1.00 0.00 O ATOM 71 CB THR A 6 8.833 -13.773 1.511 1.00 0.00 C ATOM 72 OG1 THR A 6 8.402 -14.573 2.589 1.00 0.00 O ATOM 73 CG2 THR A 6 10.125 -14.362 0.938 1.00 0.00 C ATOM 0 H THR A 6 10.228 -13.186 3.439 1.00 0.00 H new ATOM 0 HA THR A 6 9.416 -11.744 1.130 1.00 0.00 H new ATOM 0 HB THR A 6 8.077 -13.766 0.726 1.00 0.00 H new ATOM 0 HG1 THR A 6 7.615 -15.090 2.318 1.00 0.00 H new ATOM 0 HG21 THR A 6 9.948 -15.391 0.624 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.445 -13.771 0.080 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.903 -14.344 1.701 1.00 0.00 H new ATOM 81 N CYS A 7 7.293 -11.975 3.657 1.00 0.00 N ATOM 82 CA CYS A 7 6.086 -11.451 4.272 1.00 0.00 C ATOM 83 C CYS A 7 6.171 -9.931 4.430 1.00 0.00 C ATOM 84 O CYS A 7 5.210 -9.229 4.124 1.00 0.00 O ATOM 85 CB CYS A 7 5.886 -12.147 5.620 1.00 0.00 C ATOM 86 SG CYS A 7 4.363 -11.706 6.494 1.00 0.00 S ATOM 0 H CYS A 7 7.824 -12.583 4.281 1.00 0.00 H new ATOM 0 HA CYS A 7 5.226 -11.653 3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.895 -13.225 5.460 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.735 -11.913 6.262 1.00 0.00 H new ATOM 91 N VAL A 8 7.325 -9.430 4.892 1.00 0.00 N ATOM 92 CA VAL A 8 7.591 -8.006 5.055 1.00 0.00 C ATOM 93 C VAL A 8 7.545 -7.300 3.697 1.00 0.00 C ATOM 94 O VAL A 8 6.851 -6.295 3.556 1.00 0.00 O ATOM 95 CB VAL A 8 8.942 -7.813 5.770 1.00 0.00 C ATOM 96 CG1 VAL A 8 9.391 -6.347 5.770 1.00 0.00 C ATOM 97 CG2 VAL A 8 8.834 -8.289 7.223 1.00 0.00 C ATOM 0 H VAL A 8 8.111 -10.020 5.166 1.00 0.00 H new ATOM 0 HA VAL A 8 6.819 -7.552 5.676 1.00 0.00 H new ATOM 0 HB VAL A 8 9.680 -8.400 5.224 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.348 -6.260 6.285 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.499 -5.999 4.743 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.646 -5.738 6.283 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.792 -8.150 7.724 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.068 -7.711 7.739 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.565 -9.345 7.241 1.00 0.00 H new ATOM 107 N LEU A 9 8.269 -7.836 2.705 1.00 0.00 N ATOM 108 CA LEU A 9 8.309 -7.321 1.343 1.00 0.00 C ATOM 109 C LEU A 9 6.899 -7.251 0.754 1.00 0.00 C ATOM 110 O LEU A 9 6.511 -6.221 0.206 1.00 0.00 O ATOM 111 CB LEU A 9 9.256 -8.199 0.511 1.00 0.00 C ATOM 112 CG LEU A 9 9.529 -7.660 -0.905 1.00 0.00 C ATOM 113 CD1 LEU A 9 10.921 -8.115 -1.361 1.00 0.00 C ATOM 114 CD2 LEU A 9 8.503 -8.154 -1.936 1.00 0.00 C ATOM 0 H LEU A 9 8.855 -8.660 2.838 1.00 0.00 H new ATOM 0 HA LEU A 9 8.695 -6.302 1.333 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.204 -8.296 1.041 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.831 -9.200 0.432 1.00 0.00 H new ATOM 0 HG LEU A 9 9.459 -6.574 -0.850 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.118 -7.735 -2.364 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.673 -7.730 -0.673 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.963 -9.204 -1.371 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.745 -7.743 -2.916 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.530 -9.243 -1.983 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.505 -7.828 -1.642 1.00 0.00 H new ATOM 126 N GLY A 10 6.132 -8.340 0.887 1.00 0.00 N ATOM 127 CA GLY A 10 4.759 -8.432 0.419 1.00 0.00 C ATOM 128 C GLY A 10 3.869 -7.369 1.060 1.00 0.00 C ATOM 129 O GLY A 10 3.105 -6.708 0.360 1.00 0.00 O ATOM 0 H GLY A 10 6.463 -9.195 1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.736 -8.320 -0.665 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.363 -9.422 0.645 1.00 0.00 H new ATOM 133 N LYS A 11 3.972 -7.207 2.387 1.00 0.00 N ATOM 134 CA LYS A 11 3.161 -6.274 3.154 1.00 0.00 C ATOM 135 C LYS A 11 3.407 -4.834 2.706 1.00 0.00 C ATOM 136 O LYS A 11 2.455 -4.146 2.348 1.00 0.00 O ATOM 137 CB LYS A 11 3.422 -6.462 4.656 1.00 0.00 C ATOM 138 CG LYS A 11 2.719 -5.421 5.543 1.00 0.00 C ATOM 139 CD LYS A 11 1.197 -5.400 5.355 1.00 0.00 C ATOM 140 CE LYS A 11 0.563 -4.357 6.280 1.00 0.00 C ATOM 141 NZ LYS A 11 -0.891 -4.270 6.068 1.00 0.00 N ATOM 0 H LYS A 11 4.634 -7.732 2.958 1.00 0.00 H new ATOM 0 HA LYS A 11 2.108 -6.486 2.967 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.093 -7.458 4.951 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.496 -6.415 4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.947 -5.630 6.588 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.120 -4.432 5.320 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.955 -5.171 4.317 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.783 -6.386 5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.767 -4.617 7.319 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.018 -3.383 6.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.293 -3.556 6.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.083 -3.999 5.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.326 -5.194 6.263 1.00 0.00 H new ATOM 155 N LEU A 12 4.665 -4.370 2.733 1.00 0.00 N ATOM 156 CA LEU A 12 4.990 -2.992 2.384 1.00 0.00 C ATOM 157 C LEU A 12 4.684 -2.692 0.915 1.00 0.00 C ATOM 158 O LEU A 12 4.221 -1.597 0.608 1.00 0.00 O ATOM 159 CB LEU A 12 6.421 -2.624 2.813 1.00 0.00 C ATOM 160 CG LEU A 12 7.554 -3.339 2.056 1.00 0.00 C ATOM 161 CD1 LEU A 12 8.023 -2.550 0.825 1.00 0.00 C ATOM 162 CD2 LEU A 12 8.758 -3.518 2.989 1.00 0.00 C ATOM 0 H LEU A 12 5.472 -4.936 2.995 1.00 0.00 H new ATOM 0 HA LEU A 12 4.335 -2.334 2.955 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.551 -1.549 2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.528 -2.840 3.876 1.00 0.00 H new ATOM 0 HG LEU A 12 7.159 -4.299 1.723 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.823 -3.097 0.326 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.188 -2.420 0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.391 -1.573 1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.561 -4.024 2.454 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.106 -2.541 3.326 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.464 -4.116 3.852 1.00 0.00 H new ATOM 174 N SER A 13 4.900 -3.662 0.014 1.00 0.00 N ATOM 175 CA SER A 13 4.583 -3.514 -1.401 1.00 0.00 C ATOM 176 C SER A 13 3.082 -3.287 -1.589 1.00 0.00 C ATOM 177 O SER A 13 2.684 -2.316 -2.230 1.00 0.00 O ATOM 178 CB SER A 13 5.067 -4.745 -2.175 1.00 0.00 C ATOM 179 OG SER A 13 4.770 -4.604 -3.547 1.00 0.00 O ATOM 0 H SER A 13 5.300 -4.569 0.253 1.00 0.00 H new ATOM 0 HA SER A 13 5.100 -2.640 -1.797 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.141 -4.870 -2.039 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.589 -5.642 -1.782 1.00 0.00 H new ATOM 0 HG SER A 13 5.085 -5.395 -4.033 1.00 0.00 H new ATOM 185 N GLN A 14 2.261 -4.174 -1.010 1.00 0.00 N ATOM 186 CA GLN A 14 0.807 -4.099 -1.040 1.00 0.00 C ATOM 187 C GLN A 14 0.314 -2.768 -0.470 1.00 0.00 C ATOM 188 O GLN A 14 -0.526 -2.115 -1.084 1.00 0.00 O ATOM 189 CB GLN A 14 0.233 -5.306 -0.278 1.00 0.00 C ATOM 190 CG GLN A 14 -1.300 -5.314 -0.180 1.00 0.00 C ATOM 191 CD GLN A 14 -1.843 -4.376 0.902 1.00 0.00 C ATOM 192 OE1 GLN A 14 -1.352 -4.370 2.030 1.00 0.00 O ATOM 193 NE2 GLN A 14 -2.858 -3.577 0.560 1.00 0.00 N ATOM 0 H GLN A 14 2.607 -4.984 -0.495 1.00 0.00 H new ATOM 0 HA GLN A 14 0.455 -4.139 -2.071 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.560 -6.222 -0.770 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.651 -5.319 0.729 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.720 -5.027 -1.144 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.639 -6.329 0.026 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.238 -3.612 -0.386 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.253 -2.933 1.245 1.00 0.00 H new ATOM 202 N GLU A 15 0.825 -2.382 0.704 1.00 0.00 N ATOM 203 CA GLU A 15 0.408 -1.195 1.434 1.00 0.00 C ATOM 204 C GLU A 15 0.675 0.069 0.616 1.00 0.00 C ATOM 205 O GLU A 15 -0.254 0.828 0.344 1.00 0.00 O ATOM 206 CB GLU A 15 1.132 -1.169 2.786 1.00 0.00 C ATOM 207 CG GLU A 15 0.778 0.072 3.610 1.00 0.00 C ATOM 208 CD GLU A 15 1.382 -0.019 5.008 1.00 0.00 C ATOM 209 OE1 GLU A 15 2.566 0.362 5.142 1.00 0.00 O ATOM 210 OE2 GLU A 15 0.654 -0.475 5.916 1.00 0.00 O ATOM 0 H GLU A 15 1.560 -2.906 1.180 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.667 -1.227 1.613 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.873 -2.064 3.352 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.209 -1.197 2.620 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.146 0.966 3.107 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.305 0.170 3.682 1.00 0.00 H new ATOM 217 N LEU A 16 1.939 0.285 0.229 1.00 0.00 N ATOM 218 CA LEU A 16 2.373 1.452 -0.526 1.00 0.00 C ATOM 219 C LEU A 16 1.637 1.552 -1.864 1.00 0.00 C ATOM 220 O LEU A 16 1.225 2.645 -2.251 1.00 0.00 O ATOM 221 CB LEU A 16 3.892 1.405 -0.746 1.00 0.00 C ATOM 222 CG LEU A 16 4.709 1.553 0.551 1.00 0.00 C ATOM 223 CD1 LEU A 16 6.171 1.182 0.273 1.00 0.00 C ATOM 224 CD2 LEU A 16 4.655 2.984 1.102 1.00 0.00 C ATOM 0 H LEU A 16 2.698 -0.363 0.440 1.00 0.00 H new ATOM 0 HA LEU A 16 2.129 2.342 0.054 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.152 0.460 -1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.175 2.200 -1.436 1.00 0.00 H new ATOM 0 HG LEU A 16 4.275 0.886 1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.753 1.285 1.189 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.225 0.151 -0.077 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.576 1.846 -0.491 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.244 3.044 2.017 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.061 3.674 0.363 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.621 3.252 1.318 1.00 0.00 H new ATOM 236 N HIS A 17 1.454 0.420 -2.558 1.00 0.00 N ATOM 237 CA HIS A 17 0.697 0.371 -3.799 1.00 0.00 C ATOM 238 C HIS A 17 -0.749 0.813 -3.571 1.00 0.00 C ATOM 239 O HIS A 17 -1.247 1.660 -4.306 1.00 0.00 O ATOM 240 CB HIS A 17 0.744 -1.039 -4.398 1.00 0.00 C ATOM 241 CG HIS A 17 -0.096 -1.161 -5.643 1.00 0.00 C ATOM 242 ND1 HIS A 17 -1.429 -1.543 -5.606 1.00 0.00 N ATOM 243 CD2 HIS A 17 0.168 -0.894 -6.965 1.00 0.00 C ATOM 244 CE1 HIS A 17 -1.894 -1.491 -6.865 1.00 0.00 C ATOM 245 NE2 HIS A 17 -0.966 -1.106 -7.744 1.00 0.00 N ATOM 0 H HIS A 17 1.830 -0.483 -2.268 1.00 0.00 H new ATOM 0 HA HIS A 17 1.154 1.062 -4.507 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.777 -1.297 -4.633 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.396 -1.758 -3.656 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.123 -0.565 -7.347 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.910 -1.735 -7.137 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -1.065 -0.993 -8.753 1.00 0.00 H new ATOM 253 N LYS A 18 -1.420 0.223 -2.573 1.00 0.00 N ATOM 254 CA LYS A 18 -2.834 0.435 -2.306 1.00 0.00 C ATOM 255 C LYS A 18 -3.128 1.909 -2.032 1.00 0.00 C ATOM 256 O LYS A 18 -3.967 2.493 -2.715 1.00 0.00 O ATOM 257 CB LYS A 18 -3.286 -0.466 -1.147 1.00 0.00 C ATOM 258 CG LYS A 18 -4.743 -0.249 -0.712 1.00 0.00 C ATOM 259 CD LYS A 18 -5.746 -0.525 -1.841 1.00 0.00 C ATOM 260 CE LYS A 18 -7.194 -0.333 -1.377 1.00 0.00 C ATOM 261 NZ LYS A 18 -7.582 -1.311 -0.346 1.00 0.00 N ATOM 0 H LYS A 18 -0.980 -0.426 -1.921 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.407 0.161 -3.192 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.158 -1.508 -1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.633 -0.293 -0.291 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.966 -0.900 0.134 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.865 0.777 -0.366 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.542 0.141 -2.679 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.613 -1.544 -2.204 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.317 0.676 -0.983 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.863 -0.425 -2.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.608 -1.256 -0.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.332 -2.269 -0.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.080 -1.099 0.540 1.00 0.00 H new ATOM 275 N LEU A 19 -2.446 2.507 -1.046 1.00 0.00 N ATOM 276 CA LEU A 19 -2.677 3.894 -0.653 1.00 0.00 C ATOM 277 C LEU A 19 -2.378 4.875 -1.790 1.00 0.00 C ATOM 278 O LEU A 19 -3.054 5.897 -1.901 1.00 0.00 O ATOM 279 CB LEU A 19 -1.942 4.221 0.659 1.00 0.00 C ATOM 280 CG LEU A 19 -0.405 4.173 0.599 1.00 0.00 C ATOM 281 CD1 LEU A 19 0.210 5.530 0.229 1.00 0.00 C ATOM 282 CD2 LEU A 19 0.138 3.766 1.974 1.00 0.00 C ATOM 0 H LEU A 19 -1.721 2.039 -0.502 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.741 4.018 -0.449 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.243 5.218 0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.278 3.522 1.425 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.134 3.452 -0.172 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.296 5.442 0.200 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.155 5.840 -0.750 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.074 6.273 0.974 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.227 3.730 1.939 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.177 4.495 2.720 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.249 2.783 2.242 1.00 0.00 H new ATOM 294 N GLN A 20 -1.403 4.552 -2.653 1.00 0.00 N ATOM 295 CA GLN A 20 -1.094 5.340 -3.838 1.00 0.00 C ATOM 296 C GLN A 20 -2.261 5.265 -4.826 1.00 0.00 C ATOM 297 O GLN A 20 -2.756 6.302 -5.264 1.00 0.00 O ATOM 298 CB GLN A 20 0.241 4.870 -4.435 1.00 0.00 C ATOM 299 CG GLN A 20 0.731 5.739 -5.602 1.00 0.00 C ATOM 300 CD GLN A 20 0.047 5.407 -6.928 1.00 0.00 C ATOM 301 OE1 GLN A 20 -0.734 6.202 -7.446 1.00 0.00 O ATOM 302 NE2 GLN A 20 0.356 4.234 -7.488 1.00 0.00 N ATOM 0 H GLN A 20 -0.808 3.731 -2.541 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.970 6.392 -3.579 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.999 4.867 -3.652 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.134 3.841 -4.779 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.557 6.788 -5.363 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.808 5.612 -5.714 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.010 3.604 -7.024 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.062 3.969 -8.380 1.00 0.00 H new ATOM 311 N THR A 21 -2.726 4.047 -5.139 1.00 0.00 N ATOM 312 CA THR A 21 -3.869 3.803 -6.014 1.00 0.00 C ATOM 313 C THR A 21 -5.191 3.905 -5.238 1.00 0.00 C ATOM 314 O THR A 21 -6.083 3.077 -5.416 1.00 0.00 O ATOM 315 CB THR A 21 -3.718 2.435 -6.707 1.00 0.00 C ATOM 316 OG1 THR A 21 -3.728 1.385 -5.760 1.00 0.00 O ATOM 317 CG2 THR A 21 -2.435 2.352 -7.540 1.00 0.00 C ATOM 0 H THR A 21 -2.305 3.190 -4.781 1.00 0.00 H new ATOM 0 HA THR A 21 -3.893 4.573 -6.785 1.00 0.00 H new ATOM 0 HB THR A 21 -4.571 2.329 -7.377 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.886 1.388 -5.259 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.369 1.371 -8.010 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.451 3.123 -8.310 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.571 2.503 -6.893 1.00 0.00 H new ATOM 325 N TYR A 22 -5.324 4.928 -4.382 1.00 0.00 N ATOM 326 CA TYR A 22 -6.524 5.193 -3.604 1.00 0.00 C ATOM 327 C TYR A 22 -6.533 6.680 -3.233 1.00 0.00 C ATOM 328 O TYR A 22 -6.129 7.031 -2.125 1.00 0.00 O ATOM 329 CB TYR A 22 -6.535 4.273 -2.371 1.00 0.00 C ATOM 330 CG TYR A 22 -7.705 4.365 -1.405 1.00 0.00 C ATOM 331 CD1 TYR A 22 -8.860 5.125 -1.684 1.00 0.00 C ATOM 332 CD2 TYR A 22 -7.646 3.609 -0.219 1.00 0.00 C ATOM 333 CE1 TYR A 22 -9.920 5.162 -0.761 1.00 0.00 C ATOM 334 CE2 TYR A 22 -8.716 3.628 0.691 1.00 0.00 C ATOM 335 CZ TYR A 22 -9.849 4.415 0.427 1.00 0.00 C ATOM 336 OH TYR A 22 -10.878 4.447 1.322 1.00 0.00 O ATOM 0 H TYR A 22 -4.579 5.604 -4.214 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.430 4.981 -4.172 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.479 3.244 -2.725 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.623 4.466 -1.806 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.930 5.679 -2.608 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.772 3.010 -0.007 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.791 5.766 -0.966 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.667 3.037 1.594 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.535 4.262 2.221 1.00 0.00 H new ATOM 346 N PRO A 23 -7.000 7.556 -4.142 1.00 0.00 N ATOM 347 CA PRO A 23 -7.172 8.981 -3.894 1.00 0.00 C ATOM 348 C PRO A 23 -8.010 9.218 -2.636 1.00 0.00 C ATOM 349 O PRO A 23 -9.144 8.749 -2.557 1.00 0.00 O ATOM 350 CB PRO A 23 -7.850 9.545 -5.147 1.00 0.00 C ATOM 351 CG PRO A 23 -7.406 8.577 -6.241 1.00 0.00 C ATOM 352 CD PRO A 23 -7.384 7.238 -5.508 1.00 0.00 C ATOM 0 HA PRO A 23 -6.219 9.478 -3.713 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -8.935 9.568 -5.044 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.528 10.565 -5.356 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -8.100 8.568 -7.081 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.426 8.837 -6.640 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.361 6.756 -5.540 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.674 6.550 -5.966 1.00 0.00 H new ATOM 360 N ARG A 24 -7.418 9.900 -1.646 1.00 0.00 N ATOM 361 CA ARG A 24 -7.951 10.044 -0.299 1.00 0.00 C ATOM 362 C ARG A 24 -8.091 8.658 0.334 1.00 0.00 C ATOM 363 O ARG A 24 -9.146 8.032 0.255 1.00 0.00 O ATOM 364 CB ARG A 24 -9.249 10.875 -0.299 1.00 0.00 C ATOM 365 CG ARG A 24 -9.623 11.429 1.086 1.00 0.00 C ATOM 366 CD ARG A 24 -10.260 10.389 2.016 1.00 0.00 C ATOM 367 NE ARG A 24 -10.707 10.994 3.275 1.00 0.00 N ATOM 368 CZ ARG A 24 -9.936 11.202 4.357 1.00 0.00 C ATOM 369 NH1 ARG A 24 -8.636 10.868 4.365 1.00 0.00 N ATOM 370 NH2 ARG A 24 -10.478 11.753 5.452 1.00 0.00 N ATOM 0 H ARG A 24 -6.527 10.379 -1.772 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.260 10.611 0.324 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.139 11.706 -0.996 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.067 10.256 -0.667 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.727 11.828 1.562 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.315 12.262 0.959 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.108 9.922 1.515 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.540 9.599 2.227 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.684 11.281 3.335 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.213 10.447 3.538 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.071 11.036 5.198 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.465 12.010 5.458 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.903 11.916 6.279 1.00 0.00 H new ATOM 384 N THR A 25 -7.008 8.186 0.961 1.00 0.00 N ATOM 385 CA THR A 25 -6.973 6.914 1.663 1.00 0.00 C ATOM 386 C THR A 25 -7.679 7.065 3.010 1.00 0.00 C ATOM 387 O THR A 25 -7.386 7.993 3.763 1.00 0.00 O ATOM 388 CB THR A 25 -5.516 6.460 1.820 1.00 0.00 C ATOM 389 OG1 THR A 25 -4.943 6.324 0.536 1.00 0.00 O ATOM 390 CG2 THR A 25 -5.406 5.121 2.557 1.00 0.00 C ATOM 0 H THR A 25 -6.122 8.690 0.991 1.00 0.00 H new ATOM 0 HA THR A 25 -7.498 6.146 1.096 1.00 0.00 H new ATOM 0 HB THR A 25 -4.990 7.210 2.410 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.605 6.565 -0.145 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.357 4.839 2.645 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.841 5.217 3.552 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.942 4.353 1.999 1.00 0.00 H new ATOM 398 N ASP A 26 -8.615 6.154 3.301 1.00 0.00 N ATOM 399 CA ASP A 26 -9.396 6.144 4.531 1.00 0.00 C ATOM 400 C ASP A 26 -9.936 4.736 4.796 1.00 0.00 C ATOM 401 O ASP A 26 -9.701 3.815 4.015 1.00 0.00 O ATOM 402 CB ASP A 26 -10.525 7.183 4.443 1.00 0.00 C ATOM 403 CG ASP A 26 -11.531 6.855 3.340 1.00 0.00 C ATOM 404 OD1 ASP A 26 -11.290 7.296 2.196 1.00 0.00 O ATOM 405 OD2 ASP A 26 -12.522 6.163 3.660 1.00 0.00 O ATOM 0 H ASP A 26 -8.851 5.388 2.670 1.00 0.00 H new ATOM 0 HA ASP A 26 -8.759 6.417 5.372 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -11.043 7.235 5.401 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.096 8.168 4.259 1.00 0.00 H new ATOM 410 N VAL A 27 -10.668 4.577 5.906 1.00 0.00 N ATOM 411 CA VAL A 27 -11.305 3.327 6.294 1.00 0.00 C ATOM 412 C VAL A 27 -12.520 3.632 7.173 1.00 0.00 C ATOM 413 O VAL A 27 -12.507 4.592 7.945 1.00 0.00 O ATOM 414 CB VAL A 27 -10.285 2.401 6.987 1.00 0.00 C ATOM 415 CG1 VAL A 27 -9.714 3.006 8.277 1.00 0.00 C ATOM 416 CG2 VAL A 27 -10.894 1.025 7.287 1.00 0.00 C ATOM 0 H VAL A 27 -10.833 5.334 6.569 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.660 2.794 5.412 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.461 2.284 6.283 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.002 2.310 8.721 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.209 3.944 8.046 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -10.525 3.194 8.981 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.149 0.396 7.775 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.756 1.144 7.944 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.210 0.556 6.355 1.00 0.00 H new ATOM 426 N GLY A 28 -13.571 2.810 7.049 1.00 0.00 N ATOM 427 CA GLY A 28 -14.781 2.914 7.847 1.00 0.00 C ATOM 428 C GLY A 28 -14.574 2.239 9.201 1.00 0.00 C ATOM 429 O GLY A 28 -15.102 1.153 9.433 1.00 0.00 O ATOM 0 H GLY A 28 -13.596 2.043 6.377 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -15.043 3.962 7.990 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -15.614 2.446 7.322 1.00 0.00 H new ATOM 433 N ALA A 29 -13.799 2.892 10.079 1.00 0.00 N ATOM 434 CA ALA A 29 -13.443 2.415 11.409 1.00 0.00 C ATOM 435 C ALA A 29 -12.722 1.068 11.332 1.00 0.00 C ATOM 436 O ALA A 29 -13.310 0.025 11.618 1.00 0.00 O ATOM 437 CB ALA A 29 -14.675 2.379 12.324 1.00 0.00 C ATOM 0 H ALA A 29 -13.391 3.802 9.867 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.741 3.118 11.857 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -14.385 2.020 13.311 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -15.093 3.382 12.411 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -15.424 1.710 11.900 1.00 0.00 H new ATOM 443 N GLY A 30 -11.438 1.104 10.949 1.00 0.00 N ATOM 444 CA GLY A 30 -10.584 -0.069 10.845 1.00 0.00 C ATOM 445 C GLY A 30 -10.088 -0.483 12.228 1.00 0.00 C ATOM 446 O GLY A 30 -8.919 -0.283 12.553 1.00 0.00 O ATOM 0 H GLY A 30 -10.962 1.971 10.700 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.136 -0.890 10.387 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.736 0.146 10.195 1.00 0.00 H new ATOM 450 N THR A 31 -10.994 -1.051 13.034 1.00 0.00 N ATOM 451 CA THR A 31 -10.761 -1.433 14.420 1.00 0.00 C ATOM 452 C THR A 31 -11.263 -2.867 14.642 1.00 0.00 C ATOM 453 O THR A 31 -12.301 -3.058 15.275 1.00 0.00 O ATOM 454 CB THR A 31 -11.455 -0.417 15.347 1.00 0.00 C ATOM 455 OG1 THR A 31 -12.821 -0.276 15.006 1.00 0.00 O ATOM 456 CG2 THR A 31 -10.785 0.959 15.272 1.00 0.00 C ATOM 0 H THR A 31 -11.942 -1.262 12.721 1.00 0.00 H new ATOM 0 HA THR A 31 -9.696 -1.419 14.653 1.00 0.00 H new ATOM 0 HB THR A 31 -11.367 -0.802 16.363 1.00 0.00 H new ATOM 0 HG1 THR A 31 -13.255 -1.154 15.026 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.300 1.651 15.938 1.00 0.00 H new ATOM 0 HG22 THR A 31 -9.741 0.873 15.575 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.836 1.333 14.250 1.00 0.00 H new ATOM 464 N PRO A 32 -10.545 -3.885 14.132 1.00 0.00 N ATOM 465 CA PRO A 32 -10.926 -5.285 14.258 1.00 0.00 C ATOM 466 C PRO A 32 -10.603 -5.800 15.666 1.00 0.00 C ATOM 467 O PRO A 32 -9.567 -6.422 15.893 1.00 0.00 O ATOM 468 CB PRO A 32 -10.132 -6.009 13.166 1.00 0.00 C ATOM 469 CG PRO A 32 -8.852 -5.181 13.066 1.00 0.00 C ATOM 470 CD PRO A 32 -9.351 -3.757 13.309 1.00 0.00 C ATOM 0 HA PRO A 32 -11.996 -5.450 14.130 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -9.923 -7.044 13.438 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -10.674 -6.031 12.220 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -8.115 -5.484 13.810 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -8.379 -5.283 12.089 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -8.592 -3.158 13.813 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -9.578 -3.257 12.367 1.00 0.00 H new HETATM 478 N NH2 A 33 -11.502 -5.546 16.621 1.00 0.00 N TER 481 NH2 A 33 HETATM 482 C1 NAG A 300 8.896 -17.162 4.647 1.00 0.00 C HETATM 483 C2 NAG A 300 9.807 -17.685 3.528 1.00 0.00 C HETATM 484 C3 NAG A 300 9.021 -17.914 2.238 1.00 0.00 C HETATM 485 C4 NAG A 300 7.820 -18.812 2.516 1.00 0.00 C HETATM 486 C5 NAG A 300 6.974 -18.223 3.651 1.00 0.00 C HETATM 487 C6 NAG A 300 5.766 -19.098 3.996 1.00 0.00 C HETATM 488 C7 NAG A 300 12.164 -17.127 3.085 1.00 0.00 C HETATM 489 C8 NAG A 300 13.193 -16.014 2.922 1.00 0.00 C HETATM 490 N2 NAG A 300 10.896 -16.749 3.289 1.00 0.00 N HETATM 491 O3 NAG A 300 9.850 -18.503 1.258 1.00 0.00 O HETATM 492 O4 NAG A 300 7.046 -18.950 1.343 1.00 0.00 O HETATM 493 O5 NAG A 300 7.784 -18.045 4.821 1.00 0.00 O HETATM 494 O6 NAG A 300 6.178 -20.387 4.396 1.00 0.00 O HETATM 495 O7 NAG A 300 12.516 -18.305 3.032 1.00 0.00 O HETATM 0 HO6 NAG A 300 5.391 -20.929 4.613 1.00 0.00 H new HETATM 0 HO4 NAG A 300 6.483 -19.749 1.415 1.00 0.00 H new HETATM 0 HO3 NAG A 300 9.304 -19.044 0.650 1.00 0.00 H new HETATM 0 HN2 NAG A 300 10.682 -15.752 3.276 1.00 0.00 H new HETATM 0 H83 NAG A 300 12.927 -15.396 2.065 1.00 0.00 H new HETATM 0 H82 NAG A 300 13.209 -15.399 3.822 1.00 0.00 H new HETATM 0 H81 NAG A 300 14.179 -16.451 2.763 1.00 0.00 H new HETATM 0 H62 NAG A 300 5.190 -18.631 4.795 1.00 0.00 H new HETATM 0 H61 NAG A 300 5.108 -19.174 3.131 1.00 0.00 H new HETATM 0 H5 NAG A 300 6.595 -17.262 3.303 1.00 0.00 H new HETATM 0 H4 NAG A 300 8.172 -19.797 2.823 1.00 0.00 H new HETATM 0 H3 NAG A 300 8.668 -16.953 1.864 1.00 0.00 H new HETATM 0 H2 NAG A 300 10.220 -18.642 3.849 1.00 0.00 H new