USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 23 GLY C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= -0.0695 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.0073) USER MOD Single : A 9 HIS : no HD1:sc= -0.205 K(o=-0.2,f=-1.1) USER MOD Single : A 12 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-0.22) USER MOD Single : A 13 SER OG : rot 60:sc= 1.23 USER MOD Single : A 14 ASN : amide:sc= -0.143 K(o=-0.14,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.741 5.364 5.801 1.00 0.00 N ATOM 2 CA GLY A 1 5.492 4.450 6.899 1.00 0.00 C ATOM 3 C GLY A 1 5.419 2.999 6.465 1.00 0.00 C ATOM 4 O GLY A 1 6.241 2.529 5.680 1.00 0.00 O ATOM 0 H1 GLY A 1 5.780 6.338 6.162 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.647 5.126 5.350 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.282 4.561 7.642 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.556 4.724 7.386 1.00 0.00 H new ATOM 8 N CYS A 2 4.428 2.290 6.987 1.00 0.00 N ATOM 9 CA CYS A 2 4.229 0.880 6.673 1.00 0.00 C ATOM 10 C CYS A 2 3.790 0.706 5.224 1.00 0.00 C ATOM 11 O CYS A 2 4.084 -0.307 4.596 1.00 0.00 O ATOM 12 CB CYS A 2 3.178 0.285 7.609 1.00 0.00 C ATOM 13 SG CYS A 2 3.358 -1.506 7.905 1.00 0.00 S ATOM 0 H CYS A 2 3.742 2.673 7.637 1.00 0.00 H new ATOM 0 HA CYS A 2 5.176 0.357 6.812 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.225 0.805 8.566 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.189 0.474 7.192 1.00 0.00 H new ATOM 18 N CYS A 3 3.080 1.704 4.709 1.00 0.00 N ATOM 19 CA CYS A 3 2.582 1.682 3.335 1.00 0.00 C ATOM 20 C CYS A 3 3.710 1.513 2.319 1.00 0.00 C ATOM 21 O CYS A 3 3.479 1.034 1.208 1.00 0.00 O ATOM 22 CB CYS A 3 1.793 2.956 3.034 1.00 0.00 C ATOM 23 SG CYS A 3 0.315 3.178 4.076 1.00 0.00 S ATOM 0 H CYS A 3 2.834 2.547 5.227 1.00 0.00 H new ATOM 0 HA CYS A 3 1.923 0.818 3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.449 3.817 3.165 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.488 2.943 1.988 1.00 0.00 H new ATOM 28 N SER A 4 4.924 1.897 2.705 1.00 0.00 N ATOM 29 CA SER A 4 6.086 1.771 1.834 1.00 0.00 C ATOM 30 C SER A 4 6.398 0.300 1.574 1.00 0.00 C ATOM 31 O SER A 4 7.009 -0.054 0.568 1.00 0.00 O ATOM 32 CB SER A 4 7.298 2.450 2.469 1.00 0.00 C ATOM 33 OG SER A 4 6.993 3.782 2.844 1.00 0.00 O ATOM 0 H SER A 4 5.128 2.300 3.620 1.00 0.00 H new ATOM 0 HA SER A 4 5.860 2.258 0.885 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.618 1.886 3.345 1.00 0.00 H new ATOM 0 HB3 SER A 4 8.131 2.448 1.766 1.00 0.00 H new ATOM 0 HG SER A 4 7.783 4.197 3.250 1.00 0.00 H new ATOM 39 N ASN A 5 5.960 -0.549 2.492 1.00 0.00 N ATOM 40 CA ASN A 5 6.175 -1.982 2.381 1.00 0.00 C ATOM 41 C ASN A 5 5.038 -2.625 1.604 1.00 0.00 C ATOM 42 O ASN A 5 3.869 -2.458 1.952 1.00 0.00 O ATOM 43 CB ASN A 5 6.285 -2.616 3.771 1.00 0.00 C ATOM 44 CG ASN A 5 7.647 -2.412 4.401 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.659 -2.871 3.878 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.682 -1.724 5.533 1.00 0.00 N ATOM 0 H ASN A 5 5.449 -0.266 3.328 1.00 0.00 H new ATOM 0 HA ASN A 5 7.109 -2.151 1.845 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.521 -2.190 4.421 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.080 -3.684 3.696 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.573 -1.559 6.002 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.818 -1.359 5.935 1.00 0.00 H new ATOM 53 N PRO A 6 5.365 -3.369 0.538 1.00 0.00 N ATOM 54 CA PRO A 6 4.369 -4.039 -0.303 1.00 0.00 C ATOM 55 C PRO A 6 3.485 -4.993 0.494 1.00 0.00 C ATOM 56 O PRO A 6 2.272 -5.040 0.295 1.00 0.00 O ATOM 57 CB PRO A 6 5.210 -4.814 -1.329 1.00 0.00 C ATOM 58 CG PRO A 6 6.589 -4.853 -0.764 1.00 0.00 C ATOM 59 CD PRO A 6 6.736 -3.608 0.060 1.00 0.00 C ATOM 0 HA PRO A 6 3.682 -3.325 -0.758 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.818 -5.820 -1.478 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.198 -4.320 -2.300 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.735 -5.744 -0.153 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.335 -4.885 -1.558 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.433 -3.750 0.886 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.109 -2.773 -0.532 1.00 0.00 H new ATOM 67 N VAL A 7 4.101 -5.742 1.402 1.00 0.00 N ATOM 68 CA VAL A 7 3.376 -6.691 2.238 1.00 0.00 C ATOM 69 C VAL A 7 2.369 -5.964 3.122 1.00 0.00 C ATOM 70 O VAL A 7 1.212 -6.369 3.231 1.00 0.00 O ATOM 71 CB VAL A 7 4.338 -7.508 3.126 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.575 -8.534 3.954 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.403 -8.187 2.278 1.00 0.00 C ATOM 0 H VAL A 7 5.105 -5.710 1.578 1.00 0.00 H new ATOM 0 HA VAL A 7 2.850 -7.375 1.573 1.00 0.00 H new ATOM 0 HB VAL A 7 4.832 -6.820 3.812 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.275 -9.097 4.571 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.856 -8.023 4.595 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.047 -9.218 3.289 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.072 -8.758 2.922 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.926 -8.858 1.564 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.975 -7.432 1.740 1.00 0.00 H new ATOM 83 N CYS A 8 2.814 -4.880 3.739 1.00 0.00 N ATOM 84 CA CYS A 8 1.949 -4.093 4.605 1.00 0.00 C ATOM 85 C CYS A 8 0.867 -3.415 3.786 1.00 0.00 C ATOM 86 O CYS A 8 -0.284 -3.353 4.199 1.00 0.00 O ATOM 87 CB CYS A 8 2.746 -3.036 5.357 1.00 0.00 C ATOM 88 SG CYS A 8 1.877 -2.346 6.804 1.00 0.00 S ATOM 0 H CYS A 8 3.767 -4.526 3.657 1.00 0.00 H new ATOM 0 HA CYS A 8 1.493 -4.770 5.328 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.689 -3.472 5.686 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.992 -2.225 4.672 1.00 0.00 H new ATOM 93 N HIS A 9 1.255 -2.898 2.628 1.00 0.00 N ATOM 94 CA HIS A 9 0.325 -2.209 1.741 1.00 0.00 C ATOM 95 C HIS A 9 -0.794 -3.140 1.302 1.00 0.00 C ATOM 96 O HIS A 9 -1.947 -2.735 1.234 1.00 0.00 O ATOM 97 CB HIS A 9 1.046 -1.673 0.505 1.00 0.00 C ATOM 98 CG HIS A 9 0.265 -0.622 -0.230 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.970 -0.856 -0.799 1.00 0.00 N ATOM 100 CD2 HIS A 9 0.541 0.683 -0.468 1.00 0.00 C ATOM 101 CE1 HIS A 9 -1.416 0.254 -1.353 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.520 1.208 -1.166 1.00 0.00 N ATOM 0 H HIS A 9 2.212 -2.943 2.279 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.100 -1.374 2.298 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.008 -1.257 0.806 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.255 -2.501 -0.173 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.432 1.213 -0.165 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.356 0.365 -1.873 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.602 2.173 -1.486 1.00 0.00 H new ATOM 111 N LEU A 10 -0.436 -4.378 0.994 1.00 0.00 N ATOM 112 CA LEU A 10 -1.411 -5.373 0.554 1.00 0.00 C ATOM 113 C LEU A 10 -2.465 -5.597 1.634 1.00 0.00 C ATOM 114 O LEU A 10 -3.666 -5.549 1.368 1.00 0.00 O ATOM 115 CB LEU A 10 -0.708 -6.693 0.222 1.00 0.00 C ATOM 116 CG LEU A 10 -1.620 -7.809 -0.294 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.240 -7.422 -1.628 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.843 -9.110 -0.421 1.00 0.00 C ATOM 0 H LEU A 10 0.524 -4.721 1.040 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.905 -5.002 -0.344 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.060 -6.498 -0.527 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.197 -7.048 1.117 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.426 -7.956 0.425 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.885 -8.229 -1.977 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.830 -6.514 -1.505 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.451 -7.246 -2.359 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.504 -9.894 -0.789 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.018 -8.974 -1.120 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.449 -9.395 0.555 1.00 0.00 H new ATOM 130 N GLU A 11 -2.002 -5.827 2.853 1.00 0.00 N ATOM 131 CA GLU A 11 -2.889 -6.047 3.988 1.00 0.00 C ATOM 132 C GLU A 11 -3.630 -4.760 4.348 1.00 0.00 C ATOM 133 O GLU A 11 -4.842 -4.746 4.555 1.00 0.00 O ATOM 134 CB GLU A 11 -2.069 -6.545 5.184 1.00 0.00 C ATOM 135 CG GLU A 11 -2.849 -6.649 6.486 1.00 0.00 C ATOM 136 CD GLU A 11 -3.920 -7.723 6.461 1.00 0.00 C ATOM 137 OE1 GLU A 11 -4.027 -8.438 5.445 1.00 0.00 O ATOM 138 OE2 GLU A 11 -4.645 -7.849 7.468 1.00 0.00 O ATOM 0 H GLU A 11 -1.009 -5.867 3.084 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.631 -6.800 3.721 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.657 -7.525 4.943 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.224 -5.873 5.334 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.156 -6.856 7.301 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.314 -5.687 6.700 1.00 0.00 H new ATOM 145 N HIS A 12 -2.886 -3.668 4.420 1.00 0.00 N ATOM 146 CA HIS A 12 -3.456 -2.373 4.760 1.00 0.00 C ATOM 147 C HIS A 12 -3.873 -1.618 3.503 1.00 0.00 C ATOM 148 O HIS A 12 -3.615 -0.424 3.385 1.00 0.00 O ATOM 149 CB HIS A 12 -2.462 -1.509 5.562 1.00 0.00 C ATOM 150 CG HIS A 12 -1.918 -2.145 6.812 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.483 -1.411 7.897 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.706 -3.444 7.137 1.00 0.00 C ATOM 153 CE1 HIS A 12 -1.034 -2.230 8.831 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.159 -3.468 8.395 1.00 0.00 N ATOM 0 H HIS A 12 -1.881 -3.652 4.247 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.333 -2.563 5.379 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.626 -1.250 4.913 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.955 -0.576 5.834 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.927 -4.302 6.519 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.633 -1.935 9.789 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.892 -4.307 8.909 1.00 0.00 H new ATOM 163 N SER A 13 -4.509 -2.313 2.567 1.00 0.00 N ATOM 164 CA SER A 13 -4.948 -1.692 1.318 1.00 0.00 C ATOM 165 C SER A 13 -5.937 -0.560 1.580 1.00 0.00 C ATOM 166 O SER A 13 -5.943 0.446 0.873 1.00 0.00 O ATOM 167 CB SER A 13 -5.569 -2.735 0.385 1.00 0.00 C ATOM 168 OG SER A 13 -4.578 -3.601 -0.139 1.00 0.00 O ATOM 0 H SER A 13 -4.733 -3.305 2.647 1.00 0.00 H new ATOM 0 HA SER A 13 -4.069 -1.268 0.832 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.315 -3.316 0.928 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.088 -2.234 -0.432 1.00 0.00 H new ATOM 0 HG SER A 13 -4.125 -4.063 0.597 1.00 0.00 H new ATOM 174 N ASN A 14 -6.767 -0.730 2.601 1.00 0.00 N ATOM 175 CA ASN A 14 -7.757 0.279 2.963 1.00 0.00 C ATOM 176 C ASN A 14 -7.082 1.535 3.508 1.00 0.00 C ATOM 177 O ASN A 14 -7.403 2.650 3.104 1.00 0.00 O ATOM 178 CB ASN A 14 -8.739 -0.301 3.992 1.00 0.00 C ATOM 179 CG ASN A 14 -9.753 0.715 4.499 1.00 0.00 C ATOM 180 OD1 ASN A 14 -9.425 1.605 5.278 1.00 0.00 O ATOM 181 ND2 ASN A 14 -10.996 0.581 4.061 1.00 0.00 N ATOM 0 H ASN A 14 -6.775 -1.559 3.195 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.310 0.562 2.068 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.270 -1.141 3.543 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.176 -0.695 4.838 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -11.719 1.231 4.371 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -11.230 -0.172 3.414 1.00 0.00 H new ATOM 188 N LEU A 15 -6.147 1.338 4.425 1.00 0.00 N ATOM 189 CA LEU A 15 -5.421 2.448 5.036 1.00 0.00 C ATOM 190 C LEU A 15 -4.490 3.118 4.033 1.00 0.00 C ATOM 191 O LEU A 15 -4.435 4.341 3.933 1.00 0.00 O ATOM 192 CB LEU A 15 -4.617 1.955 6.243 1.00 0.00 C ATOM 193 CG LEU A 15 -5.447 1.327 7.366 1.00 0.00 C ATOM 194 CD1 LEU A 15 -4.540 0.829 8.481 1.00 0.00 C ATOM 195 CD2 LEU A 15 -6.456 2.329 7.907 1.00 0.00 C ATOM 0 H LEU A 15 -5.870 0.417 4.765 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.153 3.184 5.367 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.887 1.222 5.899 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.056 2.795 6.653 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.992 0.476 6.958 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.145 0.385 9.272 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.854 0.080 8.085 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.969 1.665 8.886 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.037 1.866 8.704 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.930 3.199 8.300 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.125 2.641 7.105 1.00 0.00 H new ATOM 207 N CYS A 16 -3.763 2.304 3.292 1.00 0.00 N ATOM 208 CA CYS A 16 -2.833 2.803 2.293 1.00 0.00 C ATOM 209 C CYS A 16 -3.526 2.956 0.941 1.00 0.00 C ATOM 210 O CYS A 16 -2.946 2.669 -0.109 1.00 0.00 O ATOM 211 CB CYS A 16 -1.644 1.855 2.162 1.00 0.00 C ATOM 212 SG CYS A 16 -0.781 1.503 3.732 1.00 0.00 S ATOM 0 H CYS A 16 -3.798 1.287 3.363 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.477 3.782 2.614 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.991 0.915 1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.930 2.282 1.458 1.00 0.00 H new ATOM 217 N GLY A 17 -4.769 3.406 0.977 1.00 0.00 N ATOM 218 CA GLY A 17 -5.529 3.590 -0.236 1.00 0.00 C ATOM 219 C GLY A 17 -5.988 5.020 -0.402 1.00 0.00 C ATOM 220 O GLY A 17 -6.523 5.611 0.532 1.00 0.00 O ATOM 0 H GLY A 17 -5.267 3.649 1.833 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.920 3.302 -1.093 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.396 2.929 -0.225 1.00 0.00 H new ATOM 224 N ALA A 18 -5.768 5.572 -1.596 1.00 0.00 N ATOM 225 CA ALA A 18 -6.152 6.948 -1.917 1.00 0.00 C ATOM 226 C ALA A 18 -5.533 7.950 -0.941 1.00 0.00 C ATOM 227 O ALA A 18 -6.131 8.977 -0.625 1.00 0.00 O ATOM 228 CB ALA A 18 -7.670 7.088 -1.942 1.00 0.00 C ATOM 0 H ALA A 18 -5.319 5.079 -2.368 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.764 7.176 -2.910 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.937 8.117 -2.182 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.085 6.420 -2.697 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.076 6.827 -0.965 1.00 0.00 H new ATOM 234 N GLY A 19 -4.327 7.649 -0.480 1.00 0.00 N ATOM 235 CA GLY A 19 -3.648 8.532 0.443 1.00 0.00 C ATOM 236 C GLY A 19 -2.344 7.946 0.939 1.00 0.00 C ATOM 237 O GLY A 19 -1.286 8.551 0.782 1.00 0.00 O ATOM 0 H GLY A 19 -3.807 6.808 -0.730 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.453 9.486 -0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.299 8.737 1.293 1.00 0.00 H new ATOM 241 N GLY A 20 -2.416 6.763 1.537 1.00 0.00 N ATOM 242 CA GLY A 20 -1.217 6.125 2.042 1.00 0.00 C ATOM 243 C GLY A 20 -0.374 5.529 0.937 1.00 0.00 C ATOM 244 O GLY A 20 -0.779 4.570 0.276 1.00 0.00 O ATOM 0 H GLY A 20 -3.278 6.237 1.680 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.625 6.855 2.594 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.495 5.341 2.747 1.00 0.00 H new ATOM 248 N ALA A 21 0.800 6.097 0.744 1.00 0.00 N ATOM 249 CA ALA A 21 1.725 5.639 -0.281 1.00 0.00 C ATOM 250 C ALA A 21 3.101 6.243 -0.060 1.00 0.00 C ATOM 251 O ALA A 21 3.218 7.433 0.221 1.00 0.00 O ATOM 252 CB ALA A 21 1.208 6.004 -1.668 1.00 0.00 C ATOM 0 H ALA A 21 1.142 6.888 1.291 1.00 0.00 H new ATOM 0 HA ALA A 21 1.804 4.554 -0.213 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.912 5.654 -2.423 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.238 5.533 -1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.103 7.086 -1.744 1.00 0.00 H new ATOM 258 N ALA A 22 4.134 5.408 -0.185 1.00 0.00 N ATOM 259 CA ALA A 22 5.522 5.836 -0.004 1.00 0.00 C ATOM 260 C ALA A 22 5.728 6.506 1.353 1.00 0.00 C ATOM 261 O ALA A 22 6.415 7.521 1.461 1.00 0.00 O ATOM 262 CB ALA A 22 5.947 6.763 -1.136 1.00 0.00 C ATOM 0 H ALA A 22 4.033 4.419 -0.414 1.00 0.00 H new ATOM 0 HA ALA A 22 6.152 4.947 -0.030 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.982 7.071 -0.985 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.860 6.239 -2.088 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.304 7.643 -1.146 1.00 0.00 H new ATOM 268 N GLY A 23 5.138 5.925 2.385 1.00 0.00 N ATOM 269 CA GLY A 23 5.272 6.474 3.715 1.00 0.00 C ATOM 270 C GLY A 23 4.891 5.477 4.789 1.00 0.00 C ATOM 271 O GLY A 23 3.847 4.825 4.701 1.00 0.00 O ATOM 0 H GLY A 23 4.568 5.081 2.324 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.301 6.797 3.871 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.643 7.360 3.805 1.00 0.00 H new TER 275 GLY A 23