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 Set 1.1: A 1 GLY N :NH3+ -163:sc= 0.183 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= -0.778 USER MOD Single : A 5 ASN : amide:sc= 0.0126 X(o=0.013,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.154 X(o=-0.15,f=-0.002) USER MOD Single : A 12 HIS : no HD1:sc= -1.34 X(o=-1.3,f=-1.2) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.1! C(o=-2.1!,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.345 4.211 5.699 1.00 0.00 N ATOM 2 CA GLY A 1 6.367 3.141 6.681 1.00 0.00 C ATOM 3 C GLY A 1 5.691 1.881 6.185 1.00 0.00 C ATOM 4 O GLY A 1 6.204 1.189 5.308 1.00 0.00 O ATOM 0 H1 GLY A 1 7.049 4.932 5.955 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.571 3.825 4.760 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.401 2.915 6.943 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.873 3.479 7.592 1.00 0.00 H new ATOM 8 N CYS A 2 4.535 1.597 6.757 1.00 0.00 N ATOM 9 CA CYS A 2 3.746 0.423 6.400 1.00 0.00 C ATOM 10 C CYS A 2 3.405 0.421 4.916 1.00 0.00 C ATOM 11 O CYS A 2 3.584 -0.579 4.226 1.00 0.00 O ATOM 12 CB CYS A 2 2.456 0.404 7.219 1.00 0.00 C ATOM 13 SG CYS A 2 1.225 -0.836 6.686 1.00 0.00 S ATOM 0 H CYS A 2 4.112 2.173 7.485 1.00 0.00 H new ATOM 0 HA CYS A 2 4.338 -0.466 6.618 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.708 0.219 8.263 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.998 1.392 7.172 1.00 0.00 H new ATOM 18 N CYS A 3 2.903 1.546 4.442 1.00 0.00 N ATOM 19 CA CYS A 3 2.509 1.686 3.046 1.00 0.00 C ATOM 20 C CYS A 3 3.692 1.523 2.097 1.00 0.00 C ATOM 21 O CYS A 3 3.528 1.052 0.970 1.00 0.00 O ATOM 22 CB CYS A 3 1.820 3.031 2.836 1.00 0.00 C ATOM 23 SG CYS A 3 0.435 3.323 3.985 1.00 0.00 S ATOM 0 H CYS A 3 2.756 2.384 5.005 1.00 0.00 H new ATOM 0 HA CYS A 3 1.808 0.885 2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.554 3.829 2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.450 3.085 1.812 1.00 0.00 H new ATOM 28 N SER A 4 4.880 1.893 2.556 1.00 0.00 N ATOM 29 CA SER A 4 6.085 1.760 1.748 1.00 0.00 C ATOM 30 C SER A 4 6.448 0.287 1.581 1.00 0.00 C ATOM 31 O SER A 4 7.126 -0.098 0.631 1.00 0.00 O ATOM 32 CB SER A 4 7.243 2.518 2.395 1.00 0.00 C ATOM 33 OG SER A 4 6.899 3.875 2.613 1.00 0.00 O ATOM 0 H SER A 4 5.035 2.288 3.484 1.00 0.00 H new ATOM 0 HA SER A 4 5.894 2.188 0.764 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.506 2.048 3.343 1.00 0.00 H new ATOM 0 HB3 SER A 4 8.124 2.460 1.755 1.00 0.00 H new ATOM 0 HG SER A 4 7.654 4.341 3.029 1.00 0.00 H new ATOM 39 N ASN A 5 5.969 -0.533 2.507 1.00 0.00 N ATOM 40 CA ASN A 5 6.222 -1.966 2.467 1.00 0.00 C ATOM 41 C ASN A 5 5.133 -2.664 1.671 1.00 0.00 C ATOM 42 O ASN A 5 3.954 -2.516 1.971 1.00 0.00 O ATOM 43 CB ASN A 5 6.288 -2.541 3.884 1.00 0.00 C ATOM 44 CG ASN A 5 7.653 -2.368 4.518 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.619 -3.010 4.116 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.745 -1.488 5.502 1.00 0.00 N ATOM 0 H ASN A 5 5.401 -0.228 3.298 1.00 0.00 H new ATOM 0 HA ASN A 5 7.183 -2.135 1.981 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.538 -2.053 4.506 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.037 -3.601 3.854 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.643 -1.323 5.956 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.918 -0.975 5.806 1.00 0.00 H new ATOM 53 N PRO A 6 5.513 -3.423 0.635 1.00 0.00 N ATOM 54 CA PRO A 6 4.558 -4.133 -0.225 1.00 0.00 C ATOM 55 C PRO A 6 3.594 -5.028 0.552 1.00 0.00 C ATOM 56 O PRO A 6 2.391 -5.017 0.299 1.00 0.00 O ATOM 57 CB PRO A 6 5.457 -4.979 -1.131 1.00 0.00 C ATOM 58 CG PRO A 6 6.760 -4.260 -1.153 1.00 0.00 C ATOM 59 CD PRO A 6 6.907 -3.632 0.204 1.00 0.00 C ATOM 0 HA PRO A 6 3.913 -3.436 -0.760 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.570 -5.991 -0.742 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.037 -5.068 -2.133 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.582 -4.947 -1.357 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.775 -3.503 -1.937 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.447 -4.283 0.892 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.458 -2.693 0.155 1.00 0.00 H new ATOM 67 N VAL A 7 4.126 -5.799 1.494 1.00 0.00 N ATOM 68 CA VAL A 7 3.309 -6.704 2.297 1.00 0.00 C ATOM 69 C VAL A 7 2.311 -5.934 3.154 1.00 0.00 C ATOM 70 O VAL A 7 1.119 -6.239 3.169 1.00 0.00 O ATOM 71 CB VAL A 7 4.186 -7.586 3.212 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.328 -8.544 4.027 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.215 -8.350 2.392 1.00 0.00 C ATOM 0 H VAL A 7 5.120 -5.816 1.721 1.00 0.00 H new ATOM 0 HA VAL A 7 2.765 -7.342 1.601 1.00 0.00 H new ATOM 0 HB VAL A 7 4.716 -6.934 3.906 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.969 -9.154 4.664 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.636 -7.975 4.648 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.764 -9.190 3.354 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.823 -8.966 3.054 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.704 -8.988 1.671 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.855 -7.644 1.863 1.00 0.00 H new ATOM 83 N CYS A 8 2.808 -4.932 3.862 1.00 0.00 N ATOM 84 CA CYS A 8 1.964 -4.116 4.726 1.00 0.00 C ATOM 85 C CYS A 8 0.958 -3.328 3.896 1.00 0.00 C ATOM 86 O CYS A 8 -0.189 -3.157 4.295 1.00 0.00 O ATOM 87 CB CYS A 8 2.822 -3.162 5.554 1.00 0.00 C ATOM 88 SG CYS A 8 2.064 -2.631 7.128 1.00 0.00 S ATOM 0 H CYS A 8 3.792 -4.663 3.857 1.00 0.00 H new ATOM 0 HA CYS A 8 1.419 -4.776 5.401 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.775 -3.645 5.770 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.041 -2.278 4.955 1.00 0.00 H new ATOM 93 N HIS A 9 1.407 -2.852 2.741 1.00 0.00 N ATOM 94 CA HIS A 9 0.567 -2.074 1.834 1.00 0.00 C ATOM 95 C HIS A 9 -0.621 -2.899 1.356 1.00 0.00 C ATOM 96 O HIS A 9 -1.739 -2.403 1.299 1.00 0.00 O ATOM 97 CB HIS A 9 1.387 -1.604 0.630 1.00 0.00 C ATOM 98 CG HIS A 9 0.765 -0.477 -0.144 1.00 0.00 C ATOM 99 ND1 HIS A 9 1.439 0.211 -1.132 1.00 0.00 N ATOM 100 CD2 HIS A 9 -0.471 0.079 -0.083 1.00 0.00 C ATOM 101 CE1 HIS A 9 0.647 1.136 -1.643 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.517 1.077 -1.024 1.00 0.00 N ATOM 0 H HIS A 9 2.360 -2.993 2.406 1.00 0.00 H new ATOM 0 HA HIS A 9 0.193 -1.206 2.377 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.372 -1.290 0.977 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.540 -2.449 -0.042 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.271 -0.210 0.583 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.908 1.824 -2.434 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.320 1.676 -1.214 1.00 0.00 H new ATOM 111 N LEU A 10 -0.364 -4.152 1.009 1.00 0.00 N ATOM 112 CA LEU A 10 -1.421 -5.044 0.535 1.00 0.00 C ATOM 113 C LEU A 10 -2.450 -5.285 1.633 1.00 0.00 C ATOM 114 O LEU A 10 -3.653 -5.152 1.408 1.00 0.00 O ATOM 115 CB LEU A 10 -0.834 -6.379 0.066 1.00 0.00 C ATOM 116 CG LEU A 10 0.057 -6.302 -1.175 1.00 0.00 C ATOM 117 CD1 LEU A 10 0.623 -7.673 -1.511 1.00 0.00 C ATOM 118 CD2 LEU A 10 -0.719 -5.742 -2.359 1.00 0.00 C ATOM 0 H LEU A 10 0.563 -4.576 1.045 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.914 -4.564 -0.310 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.254 -6.809 0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.655 -7.066 -0.139 1.00 0.00 H new ATOM 0 HG LEU A 10 0.887 -5.629 -0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.254 -7.599 -2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.216 -8.037 -0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.195 -8.367 -1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.068 -5.695 -3.232 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.569 -6.389 -2.575 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.076 -4.741 -2.119 1.00 0.00 H new ATOM 130 N GLU A 11 -1.963 -5.627 2.819 1.00 0.00 N ATOM 131 CA GLU A 11 -2.827 -5.881 3.967 1.00 0.00 C ATOM 132 C GLU A 11 -3.573 -4.609 4.369 1.00 0.00 C ATOM 133 O GLU A 11 -4.787 -4.607 4.564 1.00 0.00 O ATOM 134 CB GLU A 11 -1.982 -6.391 5.141 1.00 0.00 C ATOM 135 CG GLU A 11 -2.772 -6.652 6.417 1.00 0.00 C ATOM 136 CD GLU A 11 -3.681 -7.861 6.316 1.00 0.00 C ATOM 137 OE1 GLU A 11 -4.575 -7.864 5.449 1.00 0.00 O ATOM 138 OE2 GLU A 11 -3.495 -8.802 7.114 1.00 0.00 O ATOM 0 H GLU A 11 -0.967 -5.736 3.013 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.563 -6.638 3.696 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.484 -7.313 4.841 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.201 -5.662 5.354 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.077 -6.795 7.245 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.371 -5.773 6.653 1.00 0.00 H new ATOM 145 N HIS A 12 -2.834 -3.519 4.482 1.00 0.00 N ATOM 146 CA HIS A 12 -3.418 -2.238 4.857 1.00 0.00 C ATOM 147 C HIS A 12 -3.806 -1.443 3.618 1.00 0.00 C ATOM 148 O HIS A 12 -3.647 -0.224 3.580 1.00 0.00 O ATOM 149 CB HIS A 12 -2.449 -1.407 5.718 1.00 0.00 C ATOM 150 CG HIS A 12 -1.980 -2.085 6.976 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.604 -1.390 8.107 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.798 -3.394 7.271 1.00 0.00 C ATOM 153 CE1 HIS A 12 -1.217 -2.241 9.039 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.326 -3.463 8.558 1.00 0.00 N ATOM 0 H HIS A 12 -1.827 -3.493 4.320 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.310 -2.448 5.446 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.578 -1.150 5.114 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.937 -0.470 5.988 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.989 -4.230 6.614 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.870 -1.980 10.028 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.097 -4.321 9.060 1.00 0.00 H new ATOM 163 N SER A 13 -4.314 -2.138 2.607 1.00 0.00 N ATOM 164 CA SER A 13 -4.725 -1.499 1.362 1.00 0.00 C ATOM 165 C SER A 13 -5.849 -0.506 1.631 1.00 0.00 C ATOM 166 O SER A 13 -5.927 0.553 1.013 1.00 0.00 O ATOM 167 CB SER A 13 -5.171 -2.558 0.350 1.00 0.00 C ATOM 168 OG SER A 13 -5.389 -1.993 -0.932 1.00 0.00 O ATOM 0 H SER A 13 -4.452 -3.149 2.625 1.00 0.00 H new ATOM 0 HA SER A 13 -3.877 -0.957 0.943 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.413 -3.338 0.281 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.087 -3.034 0.700 1.00 0.00 H new ATOM 0 HG SER A 13 -5.671 -2.695 -1.555 1.00 0.00 H new ATOM 174 N ASN A 14 -6.706 -0.860 2.576 1.00 0.00 N ATOM 175 CA ASN A 14 -7.830 -0.016 2.964 1.00 0.00 C ATOM 176 C ASN A 14 -7.361 1.274 3.636 1.00 0.00 C ATOM 177 O ASN A 14 -7.991 2.319 3.494 1.00 0.00 O ATOM 178 CB ASN A 14 -8.775 -0.791 3.894 1.00 0.00 C ATOM 179 CG ASN A 14 -8.036 -1.661 4.900 1.00 0.00 C ATOM 180 OD1 ASN A 14 -7.221 -1.180 5.684 1.00 0.00 O ATOM 181 ND2 ASN A 14 -8.311 -2.957 4.874 1.00 0.00 N ATOM 0 H ASN A 14 -6.644 -1.736 3.095 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.368 0.262 2.058 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.409 -0.085 4.429 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.433 -1.419 3.293 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.840 -3.591 5.519 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.994 -3.320 4.209 1.00 0.00 H new ATOM 188 N LEU A 15 -6.264 1.189 4.374 1.00 0.00 N ATOM 189 CA LEU A 15 -5.721 2.345 5.082 1.00 0.00 C ATOM 190 C LEU A 15 -4.824 3.192 4.186 1.00 0.00 C ATOM 191 O LEU A 15 -4.935 4.415 4.158 1.00 0.00 O ATOM 192 CB LEU A 15 -4.935 1.889 6.314 1.00 0.00 C ATOM 193 CG LEU A 15 -5.744 1.115 7.358 1.00 0.00 C ATOM 194 CD1 LEU A 15 -4.843 0.649 8.491 1.00 0.00 C ATOM 195 CD2 LEU A 15 -6.880 1.973 7.897 1.00 0.00 C ATOM 0 H LEU A 15 -5.729 0.330 4.500 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.565 2.962 5.391 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.106 1.263 5.984 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.501 2.767 6.793 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.175 0.237 6.878 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.434 0.101 9.224 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.065 -0.002 8.093 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.383 1.514 8.969 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.444 1.406 8.638 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.470 2.870 8.361 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.541 2.258 7.078 1.00 0.00 H new ATOM 207 N CYS A 16 -3.923 2.533 3.475 1.00 0.00 N ATOM 208 CA CYS A 16 -2.983 3.221 2.594 1.00 0.00 C ATOM 209 C CYS A 16 -3.657 3.717 1.319 1.00 0.00 C ATOM 210 O CYS A 16 -3.201 4.677 0.699 1.00 0.00 O ATOM 211 CB CYS A 16 -1.819 2.300 2.234 1.00 0.00 C ATOM 212 SG CYS A 16 -0.817 1.757 3.658 1.00 0.00 S ATOM 0 H CYS A 16 -3.820 1.518 3.489 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.608 4.089 3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.212 1.420 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.171 2.815 1.525 1.00 0.00 H new ATOM 217 N GLY A 17 -4.730 3.050 0.918 1.00 0.00 N ATOM 218 CA GLY A 17 -5.424 3.435 -0.289 1.00 0.00 C ATOM 219 C GLY A 17 -4.908 2.691 -1.504 1.00 0.00 C ATOM 220 O GLY A 17 -3.750 2.254 -1.532 1.00 0.00 O ATOM 0 H GLY A 17 -5.130 2.250 1.408 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.490 3.241 -0.171 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.310 4.508 -0.446 1.00 0.00 H new ATOM 224 N ALA A 18 -5.770 2.541 -2.506 1.00 0.00 N ATOM 225 CA ALA A 18 -5.424 1.845 -3.743 1.00 0.00 C ATOM 226 C ALA A 18 -4.513 2.697 -4.629 1.00 0.00 C ATOM 227 O ALA A 18 -4.818 2.958 -5.792 1.00 0.00 O ATOM 228 CB ALA A 18 -6.688 1.454 -4.495 1.00 0.00 C ATOM 0 H ALA A 18 -6.726 2.897 -2.484 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.875 0.941 -3.479 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.418 0.936 -5.415 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.293 0.795 -3.872 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.259 2.350 -4.737 1.00 0.00 H new ATOM 234 N GLY A 19 -3.398 3.128 -4.064 1.00 0.00 N ATOM 235 CA GLY A 19 -2.451 3.944 -4.789 1.00 0.00 C ATOM 236 C GLY A 19 -1.206 4.193 -3.969 1.00 0.00 C ATOM 237 O GLY A 19 -0.703 3.281 -3.308 1.00 0.00 O ATOM 0 H GLY A 19 -3.130 2.923 -3.102 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.182 3.451 -5.723 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.913 4.896 -5.052 1.00 0.00 H new ATOM 241 N GLY A 20 -0.715 5.421 -3.989 1.00 0.00 N ATOM 242 CA GLY A 20 0.465 5.754 -3.221 1.00 0.00 C ATOM 243 C GLY A 20 0.205 6.879 -2.249 1.00 0.00 C ATOM 244 O GLY A 20 -0.205 7.968 -2.647 1.00 0.00 O ATOM 0 H GLY A 20 -1.112 6.194 -4.523 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.803 4.873 -2.675 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.271 6.038 -3.898 1.00 0.00 H new ATOM 248 N ALA A 21 0.445 6.605 -0.976 1.00 0.00 N ATOM 249 CA ALA A 21 0.242 7.577 0.087 1.00 0.00 C ATOM 250 C ALA A 21 0.780 7.032 1.401 1.00 0.00 C ATOM 251 O ALA A 21 0.617 5.846 1.689 1.00 0.00 O ATOM 252 CB ALA A 21 -1.236 7.921 0.233 1.00 0.00 C ATOM 0 H ALA A 21 0.787 5.701 -0.650 1.00 0.00 H new ATOM 0 HA ALA A 21 0.783 8.487 -0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.363 8.649 1.034 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.606 8.342 -0.702 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.798 7.018 0.472 1.00 0.00 H new ATOM 258 N ALA A 22 1.423 7.909 2.180 1.00 0.00 N ATOM 259 CA ALA A 22 2.004 7.553 3.480 1.00 0.00 C ATOM 260 C ALA A 22 3.193 6.597 3.346 1.00 0.00 C ATOM 261 O ALA A 22 3.270 5.790 2.420 1.00 0.00 O ATOM 262 CB ALA A 22 0.947 6.967 4.410 1.00 0.00 C ATOM 0 H ALA A 22 1.556 8.888 1.926 1.00 0.00 H new ATOM 0 HA ALA A 22 2.381 8.477 3.918 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.404 6.712 5.366 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.156 7.700 4.570 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.523 6.069 3.960 1.00 0.00 H new ATOM 268 N GLY A 23 4.125 6.701 4.282 1.00 0.00 N ATOM 269 CA GLY A 23 5.291 5.844 4.257 1.00 0.00 C ATOM 270 C GLY A 23 5.195 4.724 5.275 1.00 0.00 C ATOM 271 O GLY A 23 4.095 4.338 5.678 1.00 0.00 O ATOM 0 H GLY A 23 4.094 7.363 5.057 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.407 5.419 3.260 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.182 6.439 4.456 1.00 0.00 H new TER 275 GLY A 23