USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 144 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 Set 1.1: A 17 TYR OH : rot 165:sc= -2.02! USER MOD Set 1.2: A 18 HIS : no HE2:sc= -18.4! C(o=-20!,f=-16!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 21 ASN : amide:sc= -0.0151 X(o=-0.015,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0276) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 16 -11.935 0.390 5.901 1.00 0.00 N ATOM 2 CA ASN A 16 -10.794 0.034 5.006 1.00 0.00 C ATOM 3 C ASN A 16 -11.248 -0.017 3.546 1.00 0.00 C ATOM 4 O ASN A 16 -12.360 0.350 3.215 1.00 0.00 O ATOM 5 CB ASN A 16 -10.313 -1.343 5.489 1.00 0.00 C ATOM 6 CG ASN A 16 -11.372 -2.409 5.182 1.00 0.00 C ATOM 7 OD1 ASN A 16 -12.330 -2.560 5.914 1.00 0.00 O ATOM 8 ND2 ASN A 16 -11.237 -3.161 4.122 1.00 0.00 N ATOM 0 HA ASN A 16 -9.994 0.773 5.049 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.374 -1.601 5.000 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.116 -1.313 6.561 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.935 -3.874 3.910 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.433 -3.035 3.507 1.00 0.00 H new ATOM 15 N TYR A 17 -10.362 -0.429 2.675 1.00 0.00 N ATOM 16 CA TYR A 17 -10.666 -0.466 1.211 1.00 0.00 C ATOM 17 C TYR A 17 -9.386 -0.936 0.493 1.00 0.00 C ATOM 18 O TYR A 17 -8.359 -1.153 1.133 1.00 0.00 O ATOM 19 CB TYR A 17 -11.026 1.026 0.940 1.00 0.00 C ATOM 20 CG TYR A 17 -10.797 1.500 -0.485 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.409 0.867 -1.570 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.987 2.623 -0.706 1.00 0.00 C ATOM 23 CE1 TYR A 17 -11.204 1.351 -2.864 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.795 3.115 -1.992 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.403 2.478 -3.076 1.00 0.00 C ATOM 26 OH TYR A 17 -10.245 2.976 -4.353 1.00 0.00 O ATOM 0 H TYR A 17 -9.424 -0.747 2.921 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.459 -1.135 0.876 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.075 1.181 1.193 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.440 1.652 1.612 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -12.039 0.005 -1.408 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.508 3.110 0.130 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.666 0.853 -3.704 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.178 3.987 -2.152 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.868 3.879 -4.307 1.00 0.00 H new ATOM 36 N HIS A 18 -9.393 -1.095 -0.809 1.00 0.00 N ATOM 37 CA HIS A 18 -8.125 -1.500 -1.474 1.00 0.00 C ATOM 38 C HIS A 18 -7.025 -0.593 -0.945 1.00 0.00 C ATOM 39 O HIS A 18 -5.896 -0.981 -0.876 1.00 0.00 O ATOM 40 CB HIS A 18 -8.346 -1.338 -2.982 1.00 0.00 C ATOM 41 CG HIS A 18 -7.816 -0.008 -3.456 1.00 0.00 C ATOM 42 ND1 HIS A 18 -8.559 0.849 -4.261 1.00 0.00 N ATOM 43 CD2 HIS A 18 -6.641 0.652 -3.192 1.00 0.00 C ATOM 44 CE1 HIS A 18 -7.831 1.973 -4.437 1.00 0.00 C ATOM 45 NE2 HIS A 18 -6.676 1.878 -3.813 1.00 0.00 N ATOM 0 H HIS A 18 -10.199 -0.965 -1.421 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.836 -2.532 -1.274 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.847 -2.146 -3.517 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.409 -1.414 -3.209 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.484 0.663 -4.648 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.825 0.271 -2.596 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.152 2.830 -5.010 1.00 0.00 H new ATOM 53 N LEU A 19 -7.387 0.600 -0.524 1.00 0.00 N ATOM 54 CA LEU A 19 -6.413 1.545 0.084 1.00 0.00 C ATOM 55 C LEU A 19 -5.518 0.756 1.025 1.00 0.00 C ATOM 56 O LEU A 19 -4.317 0.882 1.036 1.00 0.00 O ATOM 57 CB LEU A 19 -7.304 2.453 0.911 1.00 0.00 C ATOM 58 CG LEU A 19 -6.986 3.923 0.663 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.839 4.176 -0.838 1.00 0.00 C ATOM 60 CD2 LEU A 19 -8.141 4.762 1.204 1.00 0.00 C ATOM 0 H LEU A 19 -8.340 0.958 -0.582 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.790 2.075 -0.636 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.349 2.259 0.668 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.176 2.225 1.969 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.054 4.190 1.161 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.612 5.228 -1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.030 3.561 -1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.770 3.919 -1.343 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.933 5.819 1.036 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.062 4.487 0.690 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.254 4.580 2.273 1.00 0.00 H new ATOM 72 N GLU A 20 -6.150 -0.089 1.792 1.00 0.00 N ATOM 73 CA GLU A 20 -5.441 -0.974 2.744 1.00 0.00 C ATOM 74 C GLU A 20 -4.448 -1.831 1.963 1.00 0.00 C ATOM 75 O GLU A 20 -3.290 -1.952 2.326 1.00 0.00 O ATOM 76 CB GLU A 20 -6.592 -1.785 3.377 1.00 0.00 C ATOM 77 CG GLU A 20 -6.611 -3.255 2.921 1.00 0.00 C ATOM 78 CD GLU A 20 -5.490 -4.044 3.611 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.405 -3.983 4.828 1.00 0.00 O ATOM 80 OE2 GLU A 20 -4.740 -4.704 2.910 1.00 0.00 O ATOM 0 H GLU A 20 -7.164 -0.202 1.794 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.851 -0.471 3.510 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.502 -1.748 4.463 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.543 -1.318 3.120 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.577 -3.703 3.155 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.489 -3.308 1.839 1.00 0.00 H new ATOM 87 N ASN A 21 -4.885 -2.373 0.861 1.00 0.00 N ATOM 88 CA ASN A 21 -3.955 -3.175 0.005 1.00 0.00 C ATOM 89 C ASN A 21 -2.971 -2.209 -0.681 1.00 0.00 C ATOM 90 O ASN A 21 -1.804 -2.501 -0.840 1.00 0.00 O ATOM 91 CB ASN A 21 -4.858 -3.878 -1.015 1.00 0.00 C ATOM 92 CG ASN A 21 -4.007 -4.551 -2.095 1.00 0.00 C ATOM 93 OD1 ASN A 21 -3.132 -5.339 -1.794 1.00 0.00 O ATOM 94 ND2 ASN A 21 -4.232 -4.272 -3.349 1.00 0.00 N ATOM 0 H ASN A 21 -5.841 -2.298 0.514 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.365 -3.903 0.562 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.477 -4.622 -0.513 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.535 -3.156 -1.472 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.673 -4.715 -4.078 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.967 -3.611 -3.600 1.00 0.00 H new ATOM 101 N GLU A 22 -3.454 -1.044 -1.050 1.00 0.00 N ATOM 102 CA GLU A 22 -2.603 0.002 -1.692 1.00 0.00 C ATOM 103 C GLU A 22 -1.484 0.388 -0.736 1.00 0.00 C ATOM 104 O GLU A 22 -0.331 0.448 -1.102 1.00 0.00 O ATOM 105 CB GLU A 22 -3.540 1.210 -1.870 1.00 0.00 C ATOM 106 CG GLU A 22 -3.601 1.700 -3.318 1.00 0.00 C ATOM 107 CD GLU A 22 -2.407 1.212 -4.150 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.291 1.586 -3.837 1.00 0.00 O ATOM 109 OE2 GLU A 22 -2.639 0.483 -5.100 1.00 0.00 O ATOM 0 H GLU A 22 -4.429 -0.772 -0.928 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.162 -0.335 -2.630 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.543 0.939 -1.540 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.202 2.024 -1.229 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.527 1.354 -3.778 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.628 2.790 -3.329 1.00 0.00 H new ATOM 116 N VAL A 23 -1.837 0.654 0.494 1.00 0.00 N ATOM 117 CA VAL A 23 -0.817 1.039 1.512 1.00 0.00 C ATOM 118 C VAL A 23 0.322 0.017 1.495 1.00 0.00 C ATOM 119 O VAL A 23 1.482 0.377 1.496 1.00 0.00 O ATOM 120 CB VAL A 23 -1.555 1.033 2.855 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.550 1.208 3.996 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.562 2.190 2.887 1.00 0.00 C ATOM 0 H VAL A 23 -2.796 0.621 0.839 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.374 2.016 1.320 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.079 0.085 2.975 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.078 1.203 4.950 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.170 0.390 3.976 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.025 2.156 3.876 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.088 2.188 3.841 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.034 3.136 2.766 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.280 2.070 2.076 1.00 0.00 H new ATOM 132 N ALA A 24 -0.004 -1.253 1.437 1.00 0.00 N ATOM 133 CA ALA A 24 1.064 -2.299 1.370 1.00 0.00 C ATOM 134 C ALA A 24 1.796 -2.169 0.028 1.00 0.00 C ATOM 135 O ALA A 24 3.009 -2.225 -0.040 1.00 0.00 O ATOM 136 CB ALA A 24 0.330 -3.641 1.462 1.00 0.00 C ATOM 0 H ALA A 24 -0.960 -1.608 1.433 1.00 0.00 H new ATOM 0 HA ALA A 24 1.803 -2.204 2.165 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.053 -4.455 1.419 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.218 -3.692 2.403 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.368 -3.732 0.630 1.00 0.00 H new ATOM 142 N ARG A 25 1.051 -1.958 -1.033 1.00 0.00 N ATOM 143 CA ARG A 25 1.663 -1.777 -2.389 1.00 0.00 C ATOM 144 C ARG A 25 2.627 -0.588 -2.369 1.00 0.00 C ATOM 145 O ARG A 25 3.695 -0.621 -2.950 1.00 0.00 O ATOM 146 CB ARG A 25 0.482 -1.446 -3.313 1.00 0.00 C ATOM 147 CG ARG A 25 -0.379 -2.688 -3.540 1.00 0.00 C ATOM 148 CD ARG A 25 -1.634 -2.298 -4.322 1.00 0.00 C ATOM 149 NE ARG A 25 -1.881 -3.430 -5.259 1.00 0.00 N ATOM 150 CZ ARG A 25 -2.381 -3.201 -6.444 1.00 0.00 C ATOM 151 NH1 ARG A 25 -3.652 -2.916 -6.574 1.00 0.00 N ATOM 152 NH2 ARG A 25 -1.610 -3.255 -7.499 1.00 0.00 N ATOM 0 H ARG A 25 0.033 -1.903 -1.016 1.00 0.00 H new ATOM 0 HA ARG A 25 2.217 -2.659 -2.709 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.122 -0.652 -2.873 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.852 -1.072 -4.268 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.186 -3.441 -4.089 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.656 -3.132 -2.584 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.482 -2.148 -3.654 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.485 -1.364 -4.864 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.660 -4.384 -4.975 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.252 -2.873 -5.750 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.043 -2.737 -7.499 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.620 -3.476 -7.396 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.999 -3.076 -8.425 1.00 0.00 H new ATOM 166 N LEU A 26 2.224 0.464 -1.711 1.00 0.00 N ATOM 167 CA LEU A 26 3.052 1.700 -1.631 1.00 0.00 C ATOM 168 C LEU A 26 4.164 1.559 -0.576 1.00 0.00 C ATOM 169 O LEU A 26 5.172 2.233 -0.647 1.00 0.00 O ATOM 170 CB LEU A 26 2.044 2.788 -1.245 1.00 0.00 C ATOM 171 CG LEU A 26 1.006 2.931 -2.364 1.00 0.00 C ATOM 172 CD1 LEU A 26 -0.257 3.590 -1.812 1.00 0.00 C ATOM 173 CD2 LEU A 26 1.580 3.786 -3.495 1.00 0.00 C ATOM 0 H LEU A 26 1.335 0.519 -1.214 1.00 0.00 H new ATOM 0 HA LEU A 26 3.570 1.923 -2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.552 2.529 -0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.557 3.736 -1.085 1.00 0.00 H new ATOM 0 HG LEU A 26 0.757 1.943 -2.752 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.993 3.690 -2.609 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.669 2.974 -1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.011 4.576 -1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.839 3.885 -4.288 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.835 4.774 -3.111 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.476 3.309 -3.893 1.00 0.00 H new ATOM 185 N LYS A 27 3.996 0.685 0.389 1.00 0.00 N ATOM 186 CA LYS A 27 5.057 0.502 1.433 1.00 0.00 C ATOM 187 C LYS A 27 6.210 -0.362 0.893 1.00 0.00 C ATOM 188 O LYS A 27 7.283 -0.394 1.464 1.00 0.00 O ATOM 189 CB LYS A 27 4.364 -0.210 2.600 1.00 0.00 C ATOM 190 CG LYS A 27 4.490 0.638 3.868 1.00 0.00 C ATOM 191 CD LYS A 27 3.184 1.399 4.110 1.00 0.00 C ATOM 192 CE LYS A 27 3.356 2.344 5.302 1.00 0.00 C ATOM 193 NZ LYS A 27 1.970 2.724 5.704 1.00 0.00 N ATOM 0 H LYS A 27 3.173 0.092 0.499 1.00 0.00 H new ATOM 0 HA LYS A 27 5.490 1.456 1.734 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.313 -0.376 2.365 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.814 -1.190 2.760 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.715 0.000 4.723 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.318 1.340 3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.911 1.966 3.220 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.372 0.697 4.303 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.883 1.853 6.121 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.941 3.222 5.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.006 3.317 6.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.518 3.255 4.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.418 1.865 5.902 1.00 0.00 H new ATOM 207 N LYS A 28 5.997 -1.058 -0.202 1.00 0.00 N ATOM 208 CA LYS A 28 7.082 -1.913 -0.774 1.00 0.00 C ATOM 209 C LYS A 28 7.952 -1.087 -1.722 1.00 0.00 C ATOM 210 O LYS A 28 9.166 -1.137 -1.663 1.00 0.00 O ATOM 211 CB LYS A 28 6.361 -3.032 -1.536 1.00 0.00 C ATOM 212 CG LYS A 28 6.310 -4.294 -0.669 1.00 0.00 C ATOM 213 CD LYS A 28 5.066 -4.255 0.222 1.00 0.00 C ATOM 214 CE LYS A 28 5.088 -5.439 1.191 1.00 0.00 C ATOM 215 NZ LYS A 28 3.765 -5.404 1.877 1.00 0.00 N ATOM 0 H LYS A 28 5.119 -1.069 -0.721 1.00 0.00 H new ATOM 0 HA LYS A 28 7.740 -2.315 -0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.351 -2.716 -1.796 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.880 -3.242 -2.471 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.289 -5.181 -1.302 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.208 -4.362 -0.055 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.035 -3.318 0.778 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.166 -4.292 -0.392 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.232 -6.380 0.660 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.905 -5.348 1.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.706 -6.188 2.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.658 -4.500 2.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.006 -5.500 1.172 1.00 0.00 H new ATOM 229 N LEU A 29 7.338 -0.318 -2.586 1.00 0.00 N ATOM 230 CA LEU A 29 8.128 0.529 -3.533 1.00 0.00 C ATOM 231 C LEU A 29 8.824 1.670 -2.774 1.00 0.00 C ATOM 232 O LEU A 29 9.811 2.215 -3.234 1.00 0.00 O ATOM 233 CB LEU A 29 7.113 1.072 -4.553 1.00 0.00 C ATOM 234 CG LEU A 29 6.236 2.163 -3.922 1.00 0.00 C ATOM 235 CD1 LEU A 29 6.847 3.540 -4.198 1.00 0.00 C ATOM 236 CD2 LEU A 29 4.836 2.104 -4.536 1.00 0.00 C ATOM 0 H LEU A 29 6.325 -0.240 -2.677 1.00 0.00 H new ATOM 0 HA LEU A 29 8.915 -0.038 -4.030 1.00 0.00 H new ATOM 0 HB2 LEU A 29 7.640 1.477 -5.417 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.485 0.259 -4.916 1.00 0.00 H new ATOM 0 HG LEU A 29 6.176 2.000 -2.846 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.222 4.312 -3.749 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.847 3.587 -3.768 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.907 3.702 -5.274 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.210 2.877 -4.090 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.903 2.267 -5.612 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.395 1.126 -4.344 1.00 0.00 H new ATOM 248 N VAL A 30 8.326 2.030 -1.610 1.00 0.00 N ATOM 249 CA VAL A 30 8.970 3.128 -0.823 1.00 0.00 C ATOM 250 C VAL A 30 10.080 2.552 0.065 1.00 0.00 C ATOM 251 O VAL A 30 11.189 3.051 0.085 1.00 0.00 O ATOM 252 CB VAL A 30 7.845 3.736 0.027 1.00 0.00 C ATOM 253 CG1 VAL A 30 8.441 4.601 1.142 1.00 0.00 C ATOM 254 CG2 VAL A 30 6.950 4.605 -0.861 1.00 0.00 C ATOM 0 H VAL A 30 7.504 1.610 -1.175 1.00 0.00 H new ATOM 0 HA VAL A 30 9.433 3.880 -1.462 1.00 0.00 H new ATOM 0 HB VAL A 30 7.258 2.932 0.470 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.636 5.029 1.740 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.079 3.987 1.778 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.033 5.404 0.703 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.151 5.038 -0.259 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.544 5.404 -1.304 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.518 3.992 -1.652 1.00 0.00 H new ATOM 264 N GLY A 31 9.784 1.505 0.795 1.00 0.00 N ATOM 265 CA GLY A 31 10.811 0.887 1.685 1.00 0.00 C ATOM 266 C GLY A 31 10.979 1.742 2.944 1.00 0.00 C ATOM 267 O GLY A 31 10.282 1.561 3.924 1.00 0.00 O ATOM 0 H GLY A 31 8.871 1.051 0.812 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.510 -0.125 1.957 1.00 0.00 H new ATOM 0 HA3 GLY A 31 11.762 0.806 1.159 1.00 0.00 H new ATOM 271 N GLU A 32 11.898 2.677 2.919 1.00 0.00 N ATOM 272 CA GLU A 32 12.117 3.554 4.111 1.00 0.00 C ATOM 273 C GLU A 32 11.137 4.735 4.089 1.00 0.00 C ATOM 274 O GLU A 32 11.046 5.391 3.062 1.00 0.00 O ATOM 275 CB GLU A 32 13.561 4.050 3.990 1.00 0.00 C ATOM 276 CG GLU A 32 14.524 2.948 4.446 1.00 0.00 C ATOM 277 CD GLU A 32 15.656 3.564 5.273 1.00 0.00 C ATOM 278 OE1 GLU A 32 16.660 3.933 4.686 1.00 0.00 O ATOM 279 OE2 GLU A 32 15.500 3.655 6.479 1.00 0.00 O ATOM 280 OXT GLU A 32 10.493 4.962 5.100 1.00 0.00 O ATOM 0 H GLU A 32 12.506 2.870 2.123 1.00 0.00 H new ATOM 0 HA GLU A 32 11.951 3.021 5.047 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.775 4.330 2.958 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.701 4.944 4.598 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.989 2.206 5.039 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.934 2.428 3.580 1.00 0.00 H new TER 287 GLU A 32