USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=3 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 Single : A 1 GLY N :NH3+ 157:sc= 0.201 (180deg=0.0892) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.52! K(o=-1.5!,f=-0.022) USER MOD Single : A 9 HIS : no HD1:sc= 0.289 K(o=0.3,f=-4.2!) USER MOD Single : A 12 HIS : no HD1:sc= -2.17 K(o=-2.2,f=-1.3) USER MOD Single : A 13 SER OG : rot 106:sc= 1.29 USER MOD Single : A 14 ASN : amide:sc= -1.67! K(o=-1.7!,f=-0.033) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.987 4.910 5.261 1.00 0.00 N ATOM 2 CA GLY A 1 6.031 4.103 6.464 1.00 0.00 C ATOM 3 C GLY A 1 5.836 2.629 6.177 1.00 0.00 C ATOM 4 O GLY A 1 6.484 2.070 5.296 1.00 0.00 O ATOM 0 H1 GLY A 1 5.735 5.888 5.508 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.920 4.898 4.801 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.989 4.250 6.962 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.258 4.442 7.154 1.00 0.00 H new ATOM 8 N CYS A 2 4.930 2.005 6.914 1.00 0.00 N ATOM 9 CA CYS A 2 4.636 0.588 6.735 1.00 0.00 C ATOM 10 C CYS A 2 4.047 0.348 5.349 1.00 0.00 C ATOM 11 O CYS A 2 4.384 -0.626 4.683 1.00 0.00 O ATOM 12 CB CYS A 2 3.660 0.114 7.815 1.00 0.00 C ATOM 13 SG CYS A 2 3.589 -1.695 8.039 1.00 0.00 S ATOM 0 H CYS A 2 4.382 2.458 7.645 1.00 0.00 H new ATOM 0 HA CYS A 2 5.562 0.020 6.826 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.938 0.573 8.764 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.662 0.475 7.567 1.00 0.00 H new ATOM 18 N CYS A 3 3.180 1.255 4.913 1.00 0.00 N ATOM 19 CA CYS A 3 2.549 1.149 3.600 1.00 0.00 C ATOM 20 C CYS A 3 3.573 1.215 2.471 1.00 0.00 C ATOM 21 O CYS A 3 3.285 0.806 1.348 1.00 0.00 O ATOM 22 CB CYS A 3 1.479 2.224 3.425 1.00 0.00 C ATOM 23 SG CYS A 3 -0.052 1.881 4.352 1.00 0.00 S ATOM 0 H CYS A 3 2.897 2.074 5.450 1.00 0.00 H new ATOM 0 HA CYS A 3 2.069 0.172 3.547 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.883 3.184 3.748 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.240 2.319 2.366 1.00 0.00 H new ATOM 28 N SER A 4 4.772 1.702 2.773 1.00 0.00 N ATOM 29 CA SER A 4 5.835 1.775 1.780 1.00 0.00 C ATOM 30 C SER A 4 6.280 0.358 1.426 1.00 0.00 C ATOM 31 O SER A 4 6.818 0.106 0.349 1.00 0.00 O ATOM 32 CB SER A 4 7.017 2.597 2.305 1.00 0.00 C ATOM 33 OG SER A 4 7.975 2.832 1.288 1.00 0.00 O ATOM 0 H SER A 4 5.031 2.051 3.696 1.00 0.00 H new ATOM 0 HA SER A 4 5.460 2.273 0.886 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.656 3.549 2.694 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.487 2.071 3.136 1.00 0.00 H new ATOM 0 HG SER A 4 8.716 3.360 1.652 1.00 0.00 H new ATOM 39 N ASN A 5 6.023 -0.566 2.345 1.00 0.00 N ATOM 40 CA ASN A 5 6.357 -1.967 2.150 1.00 0.00 C ATOM 41 C ASN A 5 5.193 -2.674 1.467 1.00 0.00 C ATOM 42 O ASN A 5 4.044 -2.536 1.889 1.00 0.00 O ATOM 43 CB ASN A 5 6.673 -2.638 3.492 1.00 0.00 C ATOM 44 CG ASN A 5 8.056 -2.296 4.024 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.466 -2.800 5.065 1.00 0.00 O ATOM 46 ND2 ASN A 5 8.782 -1.439 3.321 1.00 0.00 N ATOM 0 H ASN A 5 5.579 -0.364 3.241 1.00 0.00 H new ATOM 0 HA ASN A 5 7.243 -2.037 1.519 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.925 -2.338 4.226 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.592 -3.719 3.378 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.715 -1.178 3.641 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.408 -1.040 2.460 1.00 0.00 H new ATOM 53 N PRO A 6 5.472 -3.423 0.390 1.00 0.00 N ATOM 54 CA PRO A 6 4.447 -4.139 -0.386 1.00 0.00 C ATOM 55 C PRO A 6 3.556 -5.045 0.464 1.00 0.00 C ATOM 56 O PRO A 6 2.343 -5.091 0.262 1.00 0.00 O ATOM 57 CB PRO A 6 5.260 -4.978 -1.386 1.00 0.00 C ATOM 58 CG PRO A 6 6.674 -4.916 -0.912 1.00 0.00 C ATOM 59 CD PRO A 6 6.810 -3.612 -0.185 1.00 0.00 C ATOM 0 HA PRO A 6 3.755 -3.437 -0.852 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.902 -6.007 -1.415 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.168 -4.580 -2.396 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.902 -5.755 -0.254 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.369 -4.970 -1.750 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.580 -3.656 0.586 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.080 -2.799 -0.859 1.00 0.00 H new ATOM 67 N VAL A 7 4.157 -5.762 1.406 1.00 0.00 N ATOM 68 CA VAL A 7 3.410 -6.670 2.272 1.00 0.00 C ATOM 69 C VAL A 7 2.406 -5.907 3.129 1.00 0.00 C ATOM 70 O VAL A 7 1.226 -6.251 3.180 1.00 0.00 O ATOM 71 CB VAL A 7 4.355 -7.472 3.191 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.569 -8.434 4.073 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.392 -8.222 2.370 1.00 0.00 C ATOM 0 H VAL A 7 5.160 -5.733 1.591 1.00 0.00 H new ATOM 0 HA VAL A 7 2.875 -7.363 1.623 1.00 0.00 H new ATOM 0 HB VAL A 7 4.875 -6.767 3.840 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.258 -8.988 4.711 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.872 -7.871 4.694 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.015 -9.132 3.446 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.049 -8.781 3.036 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.890 -8.912 1.692 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.982 -7.511 1.792 1.00 0.00 H new ATOM 83 N CYS A 8 2.887 -4.869 3.791 1.00 0.00 N ATOM 84 CA CYS A 8 2.041 -4.050 4.649 1.00 0.00 C ATOM 85 C CYS A 8 0.996 -3.318 3.825 1.00 0.00 C ATOM 86 O CYS A 8 -0.156 -3.197 4.230 1.00 0.00 O ATOM 87 CB CYS A 8 2.882 -3.039 5.413 1.00 0.00 C ATOM 88 SG CYS A 8 2.053 -2.294 6.855 1.00 0.00 S ATOM 0 H CYS A 8 3.862 -4.571 3.752 1.00 0.00 H new ATOM 0 HA CYS A 8 1.539 -4.709 5.358 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.797 -3.528 5.749 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.178 -2.243 4.730 1.00 0.00 H new ATOM 93 N HIS A 9 1.411 -2.824 2.665 1.00 0.00 N ATOM 94 CA HIS A 9 0.510 -2.097 1.777 1.00 0.00 C ATOM 95 C HIS A 9 -0.652 -2.982 1.362 1.00 0.00 C ATOM 96 O HIS A 9 -1.790 -2.531 1.306 1.00 0.00 O ATOM 97 CB HIS A 9 1.238 -1.609 0.525 1.00 0.00 C ATOM 98 CG HIS A 9 0.503 -0.519 -0.201 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.788 -0.656 -0.667 1.00 0.00 N ATOM 100 CD2 HIS A 9 0.880 0.741 -0.521 1.00 0.00 C ATOM 101 CE1 HIS A 9 -1.171 0.468 -1.239 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.179 1.337 -1.164 1.00 0.00 N ATOM 0 H HIS A 9 2.365 -2.913 2.317 1.00 0.00 H new ATOM 0 HA HIS A 9 0.137 -1.232 2.326 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.227 -1.247 0.806 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.387 -2.450 -0.152 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.837 1.195 -0.310 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.134 0.648 -1.693 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.196 2.291 -1.523 1.00 0.00 H new ATOM 111 N LEU A 10 -0.345 -4.238 1.067 1.00 0.00 N ATOM 112 CA LEU A 10 -1.359 -5.201 0.651 1.00 0.00 C ATOM 113 C LEU A 10 -2.391 -5.392 1.758 1.00 0.00 C ATOM 114 O LEU A 10 -3.597 -5.378 1.510 1.00 0.00 O ATOM 115 CB LEU A 10 -0.706 -6.541 0.301 1.00 0.00 C ATOM 116 CG LEU A 10 -1.661 -7.621 -0.213 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.305 -7.190 -1.523 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.925 -8.941 -0.388 1.00 0.00 C ATOM 0 H LEU A 10 0.601 -4.616 1.108 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.863 -4.815 -0.235 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.059 -6.367 -0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.198 -6.921 1.187 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.451 -7.761 0.525 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.980 -7.972 -1.871 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.866 -6.269 -1.367 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.530 -7.020 -2.271 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.618 -9.698 -0.754 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.115 -8.813 -1.106 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.514 -9.258 0.570 1.00 0.00 H new ATOM 130 N GLU A 11 -1.906 -5.555 2.980 1.00 0.00 N ATOM 131 CA GLU A 11 -2.776 -5.734 4.133 1.00 0.00 C ATOM 132 C GLU A 11 -3.538 -4.443 4.434 1.00 0.00 C ATOM 133 O GLU A 11 -4.748 -4.447 4.656 1.00 0.00 O ATOM 134 CB GLU A 11 -1.942 -6.138 5.354 1.00 0.00 C ATOM 135 CG GLU A 11 -2.762 -6.369 6.615 1.00 0.00 C ATOM 136 CD GLU A 11 -1.955 -6.163 7.885 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.760 -5.802 7.784 1.00 0.00 O ATOM 138 OE2 GLU A 11 -2.522 -6.320 8.981 1.00 0.00 O ATOM 0 H GLU A 11 -0.910 -5.567 3.199 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.496 -6.521 3.908 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.391 -7.049 5.119 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.204 -5.360 5.550 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.615 -5.691 6.618 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.161 -7.383 6.603 1.00 0.00 H new ATOM 145 N HIS A 12 -2.810 -3.336 4.447 1.00 0.00 N ATOM 146 CA HIS A 12 -3.393 -2.030 4.739 1.00 0.00 C ATOM 147 C HIS A 12 -3.868 -1.336 3.464 1.00 0.00 C ATOM 148 O HIS A 12 -3.724 -0.119 3.327 1.00 0.00 O ATOM 149 CB HIS A 12 -2.386 -1.123 5.476 1.00 0.00 C ATOM 150 CG HIS A 12 -1.786 -1.726 6.720 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.236 -0.973 7.739 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.635 -3.014 7.094 1.00 0.00 C ATOM 153 CE1 HIS A 12 -0.780 -1.783 8.683 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.014 -3.024 8.311 1.00 0.00 N ATOM 0 H HIS A 12 -1.808 -3.314 4.258 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.253 -2.201 5.386 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.580 -0.865 4.789 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.886 -0.192 5.745 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.949 -3.881 6.532 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.299 -1.478 9.600 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.771 -3.858 8.845 1.00 0.00 H new ATOM 163 N SER A 13 -4.436 -2.104 2.542 1.00 0.00 N ATOM 164 CA SER A 13 -4.931 -1.551 1.283 1.00 0.00 C ATOM 165 C SER A 13 -6.101 -0.603 1.516 1.00 0.00 C ATOM 166 O SER A 13 -6.286 0.357 0.777 1.00 0.00 O ATOM 167 CB SER A 13 -5.342 -2.670 0.323 1.00 0.00 C ATOM 168 OG SER A 13 -4.212 -3.387 -0.135 1.00 0.00 O ATOM 0 H SER A 13 -4.566 -3.111 2.640 1.00 0.00 H new ATOM 0 HA SER A 13 -4.118 -0.983 0.832 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.029 -3.350 0.825 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.877 -2.246 -0.527 1.00 0.00 H new ATOM 0 HG SER A 13 -4.177 -4.260 0.309 1.00 0.00 H new ATOM 174 N ASN A 14 -6.892 -0.881 2.543 1.00 0.00 N ATOM 175 CA ASN A 14 -8.045 -0.046 2.866 1.00 0.00 C ATOM 176 C ASN A 14 -7.602 1.288 3.451 1.00 0.00 C ATOM 177 O ASN A 14 -8.196 2.326 3.174 1.00 0.00 O ATOM 178 CB ASN A 14 -8.978 -0.763 3.845 1.00 0.00 C ATOM 179 CG ASN A 14 -9.748 -1.909 3.208 1.00 0.00 C ATOM 180 OD1 ASN A 14 -10.464 -2.638 3.887 1.00 0.00 O ATOM 181 ND2 ASN A 14 -9.616 -2.072 1.898 1.00 0.00 N ATOM 0 H ASN A 14 -6.758 -1.677 3.167 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.589 0.143 1.940 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.392 -1.147 4.680 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.685 -0.043 4.256 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.119 -2.822 1.424 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.012 -1.447 1.365 1.00 0.00 H new ATOM 188 N LEU A 15 -6.558 1.245 4.266 1.00 0.00 N ATOM 189 CA LEU A 15 -6.031 2.448 4.904 1.00 0.00 C ATOM 190 C LEU A 15 -5.260 3.303 3.906 1.00 0.00 C ATOM 191 O LEU A 15 -5.486 4.504 3.790 1.00 0.00 O ATOM 192 CB LEU A 15 -5.118 2.086 6.088 1.00 0.00 C ATOM 193 CG LEU A 15 -5.803 1.437 7.301 1.00 0.00 C ATOM 194 CD1 LEU A 15 -7.047 2.217 7.701 1.00 0.00 C ATOM 195 CD2 LEU A 15 -6.143 -0.022 7.027 1.00 0.00 C ATOM 0 H LEU A 15 -6.056 0.389 4.503 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.881 3.021 5.275 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.344 1.408 5.729 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.616 2.994 6.423 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.101 1.464 8.134 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.515 1.739 8.562 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.768 3.238 7.960 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.750 2.233 6.868 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.626 -0.454 7.903 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.817 -0.084 6.173 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.229 -0.574 6.808 1.00 0.00 H new ATOM 207 N CYS A 16 -4.351 2.670 3.190 1.00 0.00 N ATOM 208 CA CYS A 16 -3.536 3.359 2.201 1.00 0.00 C ATOM 209 C CYS A 16 -4.061 3.105 0.796 1.00 0.00 C ATOM 210 O CYS A 16 -3.305 2.776 -0.124 1.00 0.00 O ATOM 211 CB CYS A 16 -2.088 2.906 2.320 1.00 0.00 C ATOM 212 SG CYS A 16 -1.277 3.425 3.872 1.00 0.00 S ATOM 0 H CYS A 16 -4.155 1.672 3.274 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.589 4.431 2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.050 1.819 2.247 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.523 3.302 1.476 1.00 0.00 H new ATOM 217 N GLY A 17 -5.366 3.253 0.650 1.00 0.00 N ATOM 218 CA GLY A 17 -6.011 3.039 -0.628 1.00 0.00 C ATOM 219 C GLY A 17 -5.570 4.037 -1.678 1.00 0.00 C ATOM 220 O GLY A 17 -5.662 5.245 -1.468 1.00 0.00 O ATOM 0 H GLY A 17 -5.999 3.521 1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.792 2.030 -0.977 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.092 3.105 -0.501 1.00 0.00 H new ATOM 224 N ALA A 18 -5.090 3.515 -2.806 1.00 0.00 N ATOM 225 CA ALA A 18 -4.622 4.331 -3.927 1.00 0.00 C ATOM 226 C ALA A 18 -3.531 5.316 -3.503 1.00 0.00 C ATOM 227 O ALA A 18 -3.421 6.409 -4.054 1.00 0.00 O ATOM 228 CB ALA A 18 -5.789 5.070 -4.573 1.00 0.00 C ATOM 0 H ALA A 18 -5.014 2.511 -2.969 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.182 3.655 -4.660 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.423 5.672 -5.405 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.518 4.348 -4.941 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.261 5.719 -3.836 1.00 0.00 H new ATOM 234 N GLY A 19 -2.723 4.921 -2.529 1.00 0.00 N ATOM 235 CA GLY A 19 -1.659 5.785 -2.065 1.00 0.00 C ATOM 236 C GLY A 19 -0.920 5.206 -0.880 1.00 0.00 C ATOM 237 O GLY A 19 -0.572 4.021 -0.872 1.00 0.00 O ATOM 0 H GLY A 19 -2.786 4.021 -2.054 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.955 5.959 -2.879 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.075 6.754 -1.791 1.00 0.00 H new ATOM 241 N GLY A 20 -0.678 6.039 0.121 1.00 0.00 N ATOM 242 CA GLY A 20 0.023 5.601 1.307 1.00 0.00 C ATOM 243 C GLY A 20 0.125 6.700 2.340 1.00 0.00 C ATOM 244 O GLY A 20 0.364 7.858 1.994 1.00 0.00 O ATOM 0 H GLY A 20 -0.958 7.020 0.131 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.494 4.744 1.739 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.023 5.265 1.034 1.00 0.00 H new ATOM 248 N ALA A 21 -0.063 6.342 3.604 1.00 0.00 N ATOM 249 CA ALA A 21 0.003 7.298 4.704 1.00 0.00 C ATOM 250 C ALA A 21 1.444 7.719 4.983 1.00 0.00 C ATOM 251 O ALA A 21 2.051 7.272 5.956 1.00 0.00 O ATOM 252 CB ALA A 21 -0.635 6.707 5.953 1.00 0.00 C ATOM 0 H ALA A 21 -0.265 5.386 3.896 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.553 8.189 4.415 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.579 7.430 6.767 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.679 6.468 5.750 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.104 5.799 6.238 1.00 0.00 H new ATOM 258 N ALA A 22 1.978 8.572 4.108 1.00 0.00 N ATOM 259 CA ALA A 22 3.349 9.072 4.222 1.00 0.00 C ATOM 260 C ALA A 22 4.358 7.926 4.208 1.00 0.00 C ATOM 261 O ALA A 22 5.337 7.931 4.953 1.00 0.00 O ATOM 262 CB ALA A 22 3.512 9.922 5.478 1.00 0.00 C ATOM 0 H ALA A 22 1.472 8.936 3.300 1.00 0.00 H new ATOM 0 HA ALA A 22 3.548 9.702 3.355 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.538 10.283 5.542 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.831 10.772 5.433 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.283 9.320 6.357 1.00 0.00 H new ATOM 268 N GLY A 23 4.108 6.946 3.349 1.00 0.00 N ATOM 269 CA GLY A 23 4.995 5.806 3.250 1.00 0.00 C ATOM 270 C GLY A 23 4.916 4.917 4.473 1.00 0.00 C ATOM 271 O GLY A 23 3.902 4.250 4.699 1.00 0.00 O ATOM 0 H GLY A 23 3.306 6.921 2.719 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.741 5.225 2.363 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.020 6.154 3.121 1.00 0.00 H new TER 275 GLY A 23