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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.13 K(o=-2.1,f=-3!) USER MOD Single : A 13 SER OG : rot -91:sc= 0.655 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.546 4.403 5.982 1.00 0.00 N ATOM 2 CA GLY A 1 6.035 3.505 7.004 1.00 0.00 C ATOM 3 C GLY A 1 5.484 2.208 6.444 1.00 0.00 C ATOM 4 O GLY A 1 6.123 1.555 5.618 1.00 0.00 O ATOM 0 H1 GLY A 1 6.907 5.269 6.430 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.316 3.935 5.462 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.834 3.277 7.710 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.250 4.013 7.564 1.00 0.00 H new ATOM 8 N CYS A 2 4.291 1.845 6.899 1.00 0.00 N ATOM 9 CA CYS A 2 3.620 0.624 6.458 1.00 0.00 C ATOM 10 C CYS A 2 3.407 0.626 4.954 1.00 0.00 C ATOM 11 O CYS A 2 3.685 -0.357 4.271 1.00 0.00 O ATOM 12 CB CYS A 2 2.269 0.501 7.163 1.00 0.00 C ATOM 13 SG CYS A 2 1.196 -0.834 6.533 1.00 0.00 S ATOM 0 H CYS A 2 3.761 2.386 7.582 1.00 0.00 H new ATOM 0 HA CYS A 2 4.254 -0.225 6.713 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.443 0.337 8.226 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.739 1.449 7.070 1.00 0.00 H new ATOM 18 N CYS A 3 2.900 1.737 4.455 1.00 0.00 N ATOM 19 CA CYS A 3 2.612 1.896 3.036 1.00 0.00 C ATOM 20 C CYS A 3 3.845 1.686 2.160 1.00 0.00 C ATOM 21 O CYS A 3 3.724 1.306 0.997 1.00 0.00 O ATOM 22 CB CYS A 3 2.018 3.276 2.782 1.00 0.00 C ATOM 23 SG CYS A 3 0.598 3.679 3.854 1.00 0.00 S ATOM 0 H CYS A 3 2.675 2.557 5.019 1.00 0.00 H new ATOM 0 HA CYS A 3 1.892 1.125 2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.795 4.027 2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.704 3.339 1.740 1.00 0.00 H new ATOM 28 N SER A 4 5.022 1.932 2.719 1.00 0.00 N ATOM 29 CA SER A 4 6.270 1.760 1.984 1.00 0.00 C ATOM 30 C SER A 4 6.566 0.278 1.767 1.00 0.00 C ATOM 31 O SER A 4 7.327 -0.090 0.872 1.00 0.00 O ATOM 32 CB SER A 4 7.431 2.415 2.738 1.00 0.00 C ATOM 33 OG SER A 4 8.597 2.474 1.938 1.00 0.00 O ATOM 0 H SER A 4 5.140 2.252 3.680 1.00 0.00 H new ATOM 0 HA SER A 4 6.161 2.243 1.013 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.146 3.422 3.044 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.640 1.852 3.648 1.00 0.00 H new ATOM 0 HG SER A 4 9.320 2.898 2.445 1.00 0.00 H new ATOM 39 N ASN A 5 5.962 -0.565 2.591 1.00 0.00 N ATOM 40 CA ASN A 5 6.161 -2.005 2.491 1.00 0.00 C ATOM 41 C ASN A 5 5.091 -2.639 1.618 1.00 0.00 C ATOM 42 O ASN A 5 3.902 -2.408 1.826 1.00 0.00 O ATOM 43 CB ASN A 5 6.149 -2.647 3.881 1.00 0.00 C ATOM 44 CG ASN A 5 7.465 -2.476 4.612 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.487 -3.020 4.202 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.450 -1.718 5.698 1.00 0.00 N ATOM 0 H ASN A 5 5.329 -0.277 3.337 1.00 0.00 H new ATOM 0 HA ASN A 5 7.133 -2.179 2.030 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.348 -2.206 4.474 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.926 -3.710 3.785 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.309 -1.568 6.227 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.580 -1.284 6.005 1.00 0.00 H new ATOM 53 N PRO A 6 5.497 -3.446 0.628 1.00 0.00 N ATOM 54 CA PRO A 6 4.564 -4.113 -0.289 1.00 0.00 C ATOM 55 C PRO A 6 3.545 -4.985 0.442 1.00 0.00 C ATOM 56 O PRO A 6 2.345 -4.900 0.183 1.00 0.00 O ATOM 57 CB PRO A 6 5.476 -4.981 -1.164 1.00 0.00 C ATOM 58 CG PRO A 6 6.821 -4.346 -1.067 1.00 0.00 C ATOM 59 CD PRO A 6 6.901 -3.762 0.314 1.00 0.00 C ATOM 0 HA PRO A 6 3.970 -3.392 -0.851 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.499 -6.011 -0.809 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.125 -5.007 -2.196 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.612 -5.079 -1.228 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.944 -3.573 -1.826 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.323 -4.470 1.027 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.529 -2.872 0.339 1.00 0.00 H new ATOM 67 N VAL A 7 4.029 -5.815 1.359 1.00 0.00 N ATOM 68 CA VAL A 7 3.161 -6.700 2.129 1.00 0.00 C ATOM 69 C VAL A 7 2.196 -5.892 2.989 1.00 0.00 C ATOM 70 O VAL A 7 0.993 -6.148 3.003 1.00 0.00 O ATOM 71 CB VAL A 7 3.979 -7.647 3.033 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.067 -8.602 3.788 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.004 -8.417 2.213 1.00 0.00 C ATOM 0 H VAL A 7 5.020 -5.894 1.588 1.00 0.00 H new ATOM 0 HA VAL A 7 2.597 -7.300 1.415 1.00 0.00 H new ATOM 0 HB VAL A 7 4.511 -7.040 3.766 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.668 -9.258 4.417 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.379 -8.031 4.412 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.499 -9.202 3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.571 -9.079 2.868 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.492 -9.008 1.454 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.684 -7.716 1.729 1.00 0.00 H new ATOM 83 N CYS A 8 2.739 -4.909 3.693 1.00 0.00 N ATOM 84 CA CYS A 8 1.942 -4.047 4.559 1.00 0.00 C ATOM 85 C CYS A 8 0.916 -3.273 3.734 1.00 0.00 C ATOM 86 O CYS A 8 -0.217 -3.066 4.165 1.00 0.00 O ATOM 87 CB CYS A 8 2.855 -3.081 5.317 1.00 0.00 C ATOM 88 SG CYS A 8 2.216 -2.542 6.939 1.00 0.00 S ATOM 0 H CYS A 8 3.734 -4.686 3.682 1.00 0.00 H new ATOM 0 HA CYS A 8 1.409 -4.666 5.281 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.824 -3.558 5.464 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.024 -2.200 4.697 1.00 0.00 H new ATOM 93 N HIS A 9 1.329 -2.856 2.539 1.00 0.00 N ATOM 94 CA HIS A 9 0.464 -2.110 1.629 1.00 0.00 C ATOM 95 C HIS A 9 -0.769 -2.924 1.268 1.00 0.00 C ATOM 96 O HIS A 9 -1.876 -2.404 1.237 1.00 0.00 O ATOM 97 CB HIS A 9 1.219 -1.756 0.347 1.00 0.00 C ATOM 98 CG HIS A 9 0.499 -0.770 -0.525 1.00 0.00 C ATOM 99 ND1 HIS A 9 0.303 0.548 -0.170 1.00 0.00 N ATOM 100 CD2 HIS A 9 -0.087 -0.921 -1.737 1.00 0.00 C ATOM 101 CE1 HIS A 9 -0.374 1.162 -1.124 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.623 0.296 -2.087 1.00 0.00 N ATOM 0 H HIS A 9 2.267 -3.025 2.176 1.00 0.00 H new ATOM 0 HA HIS A 9 0.155 -1.196 2.137 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.195 -1.349 0.611 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.398 -2.668 -0.222 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -0.126 -1.829 -2.320 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.673 2.200 -1.117 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.130 0.496 -2.949 1.00 0.00 H new ATOM 111 N LEU A 10 -0.557 -4.199 0.982 1.00 0.00 N ATOM 112 CA LEU A 10 -1.650 -5.094 0.614 1.00 0.00 C ATOM 113 C LEU A 10 -2.523 -5.417 1.824 1.00 0.00 C ATOM 114 O LEU A 10 -3.751 -5.358 1.743 1.00 0.00 O ATOM 115 CB LEU A 10 -1.110 -6.389 -0.007 1.00 0.00 C ATOM 116 CG LEU A 10 -0.948 -6.377 -1.533 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.290 -6.141 -2.209 1.00 0.00 C ATOM 118 CD2 LEU A 10 0.059 -5.322 -1.970 1.00 0.00 C ATOM 0 H LEU A 10 0.362 -4.641 0.997 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.263 -4.581 -0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.141 -6.609 0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.779 -7.206 0.263 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.569 -7.352 -1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.157 -6.136 -3.291 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.982 -6.937 -1.933 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.695 -5.181 -1.889 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.153 -5.337 -3.056 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.282 -4.338 -1.649 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.028 -5.535 -1.519 1.00 0.00 H new ATOM 130 N GLU A 11 -1.881 -5.749 2.939 1.00 0.00 N ATOM 131 CA GLU A 11 -2.586 -6.079 4.175 1.00 0.00 C ATOM 132 C GLU A 11 -3.436 -4.899 4.640 1.00 0.00 C ATOM 133 O GLU A 11 -4.576 -5.056 5.076 1.00 0.00 O ATOM 134 CB GLU A 11 -1.580 -6.454 5.269 1.00 0.00 C ATOM 135 CG GLU A 11 -2.222 -6.919 6.566 1.00 0.00 C ATOM 136 CD GLU A 11 -1.204 -7.204 7.654 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.456 -6.272 8.028 1.00 0.00 O ATOM 138 OE2 GLU A 11 -1.158 -8.346 8.141 1.00 0.00 O ATOM 0 H GLU A 11 -0.865 -5.797 3.013 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.242 -6.928 3.981 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.929 -7.244 4.894 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.947 -5.591 5.478 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.918 -6.156 6.916 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.806 -7.820 6.375 1.00 0.00 H new ATOM 145 N HIS A 12 -2.864 -3.714 4.542 1.00 0.00 N ATOM 146 CA HIS A 12 -3.542 -2.496 4.949 1.00 0.00 C ATOM 147 C HIS A 12 -3.865 -1.650 3.726 1.00 0.00 C ATOM 148 O HIS A 12 -3.620 -0.444 3.703 1.00 0.00 O ATOM 149 CB HIS A 12 -2.668 -1.722 5.939 1.00 0.00 C ATOM 150 CG HIS A 12 -2.248 -2.556 7.112 1.00 0.00 C ATOM 151 ND1 HIS A 12 -3.094 -2.884 8.147 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.084 -3.189 7.369 1.00 0.00 C ATOM 153 CE1 HIS A 12 -2.464 -3.685 8.985 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.240 -3.892 8.538 1.00 0.00 N ATOM 0 H HIS A 12 -1.922 -3.568 4.180 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.479 -2.749 5.445 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.781 -1.353 5.424 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.215 -0.849 6.296 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.190 -3.150 6.764 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.882 -4.103 9.889 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.531 -4.474 8.984 1.00 0.00 H new ATOM 163 N SER A 13 -4.409 -2.311 2.711 1.00 0.00 N ATOM 164 CA SER A 13 -4.774 -1.669 1.456 1.00 0.00 C ATOM 165 C SER A 13 -5.768 -0.535 1.672 1.00 0.00 C ATOM 166 O SER A 13 -5.650 0.524 1.064 1.00 0.00 O ATOM 167 CB SER A 13 -5.351 -2.716 0.507 1.00 0.00 C ATOM 168 OG SER A 13 -6.074 -3.700 1.229 1.00 0.00 O ATOM 0 H SER A 13 -4.610 -3.311 2.736 1.00 0.00 H new ATOM 0 HA SER A 13 -3.878 -1.230 1.017 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.007 -2.235 -0.219 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.545 -3.188 -0.055 1.00 0.00 H new ATOM 0 HG SER A 13 -5.474 -4.438 1.466 1.00 0.00 H new ATOM 174 N ASN A 14 -6.740 -0.767 2.542 1.00 0.00 N ATOM 175 CA ASN A 14 -7.757 0.235 2.846 1.00 0.00 C ATOM 176 C ASN A 14 -7.127 1.474 3.475 1.00 0.00 C ATOM 177 O ASN A 14 -7.534 2.601 3.204 1.00 0.00 O ATOM 178 CB ASN A 14 -8.814 -0.348 3.791 1.00 0.00 C ATOM 179 CG ASN A 14 -9.925 0.638 4.102 1.00 0.00 C ATOM 180 OD1 ASN A 14 -10.647 1.078 3.213 1.00 0.00 O ATOM 181 ND2 ASN A 14 -10.072 0.987 5.372 1.00 0.00 N ATOM 0 H ASN A 14 -6.848 -1.643 3.053 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.236 0.525 1.911 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.243 -1.244 3.342 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.335 -0.655 4.721 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.806 1.643 5.639 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.451 0.599 6.083 1.00 0.00 H new ATOM 188 N LEU A 15 -6.127 1.251 4.314 1.00 0.00 N ATOM 189 CA LEU A 15 -5.431 2.342 4.987 1.00 0.00 C ATOM 190 C LEU A 15 -4.554 3.110 4.009 1.00 0.00 C ATOM 191 O LEU A 15 -4.671 4.326 3.869 1.00 0.00 O ATOM 192 CB LEU A 15 -4.578 1.817 6.153 1.00 0.00 C ATOM 193 CG LEU A 15 -5.351 1.289 7.372 1.00 0.00 C ATOM 194 CD1 LEU A 15 -6.408 2.289 7.816 1.00 0.00 C ATOM 195 CD2 LEU A 15 -5.980 -0.068 7.081 1.00 0.00 C ATOM 0 H LEU A 15 -5.777 0.322 4.547 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.187 3.018 5.386 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.940 1.017 5.778 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.920 2.620 6.485 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.639 1.159 8.187 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.942 1.894 8.680 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.928 3.230 8.085 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.112 2.460 7.001 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.520 -0.415 7.962 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.672 0.024 6.244 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.198 -0.785 6.828 1.00 0.00 H new ATOM 207 N CYS A 16 -3.685 2.390 3.322 1.00 0.00 N ATOM 208 CA CYS A 16 -2.789 2.997 2.346 1.00 0.00 C ATOM 209 C CYS A 16 -3.457 3.086 0.977 1.00 0.00 C ATOM 210 O CYS A 16 -2.796 2.956 -0.057 1.00 0.00 O ATOM 211 CB CYS A 16 -1.496 2.190 2.234 1.00 0.00 C ATOM 212 SG CYS A 16 -0.566 2.017 3.792 1.00 0.00 S ATOM 0 H CYS A 16 -3.578 1.380 3.421 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.554 4.005 2.688 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.736 1.195 1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.852 2.663 1.493 1.00 0.00 H new ATOM 217 N GLY A 17 -4.766 3.301 0.976 1.00 0.00 N ATOM 218 CA GLY A 17 -5.506 3.398 -0.266 1.00 0.00 C ATOM 219 C GLY A 17 -5.375 4.759 -0.902 1.00 0.00 C ATOM 220 O GLY A 17 -5.187 4.879 -2.110 1.00 0.00 O ATOM 0 H GLY A 17 -5.331 3.410 1.818 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.148 2.638 -0.961 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.559 3.187 -0.077 1.00 0.00 H new ATOM 224 N ALA A 18 -5.476 5.781 -0.076 1.00 0.00 N ATOM 225 CA ALA A 18 -5.374 7.158 -0.535 1.00 0.00 C ATOM 226 C ALA A 18 -4.943 8.070 0.605 1.00 0.00 C ATOM 227 O ALA A 18 -5.455 9.177 0.761 1.00 0.00 O ATOM 228 CB ALA A 18 -6.702 7.623 -1.117 1.00 0.00 C ATOM 0 H ALA A 18 -5.630 5.685 0.928 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.617 7.206 -1.318 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.609 8.655 -1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.972 6.987 -1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.476 7.560 -0.352 1.00 0.00 H new ATOM 234 N GLY A 19 -3.997 7.595 1.401 1.00 0.00 N ATOM 235 CA GLY A 19 -3.513 8.377 2.519 1.00 0.00 C ATOM 236 C GLY A 19 -2.188 7.869 3.038 1.00 0.00 C ATOM 237 O GLY A 19 -1.938 7.878 4.240 1.00 0.00 O ATOM 0 H GLY A 19 -3.556 6.682 1.293 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.407 9.418 2.214 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.249 8.354 3.322 1.00 0.00 H new ATOM 241 N GLY A 20 -1.335 7.429 2.125 1.00 0.00 N ATOM 242 CA GLY A 20 -0.035 6.925 2.511 1.00 0.00 C ATOM 243 C GLY A 20 0.668 6.225 1.369 1.00 0.00 C ATOM 244 O GLY A 20 0.087 5.358 0.713 1.00 0.00 O ATOM 0 H GLY A 20 -1.521 7.412 1.122 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.583 7.751 2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.149 6.232 3.345 1.00 0.00 H new ATOM 248 N ALA A 21 1.916 6.600 1.133 1.00 0.00 N ATOM 249 CA ALA A 21 2.713 6.012 0.067 1.00 0.00 C ATOM 250 C ALA A 21 4.184 6.327 0.282 1.00 0.00 C ATOM 251 O ALA A 21 4.526 7.443 0.664 1.00 0.00 O ATOM 252 CB ALA A 21 2.256 6.525 -1.292 1.00 0.00 C ATOM 0 H ALA A 21 2.403 7.316 1.672 1.00 0.00 H new ATOM 0 HA ALA A 21 2.576 4.931 0.088 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.865 6.073 -2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.210 6.261 -1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.366 7.609 -1.327 1.00 0.00 H new ATOM 258 N ALA A 22 5.039 5.332 0.041 1.00 0.00 N ATOM 259 CA ALA A 22 6.487 5.479 0.203 1.00 0.00 C ATOM 260 C ALA A 22 6.850 5.946 1.613 1.00 0.00 C ATOM 261 O ALA A 22 7.720 6.796 1.796 1.00 0.00 O ATOM 262 CB ALA A 22 7.049 6.434 -0.845 1.00 0.00 C ATOM 0 H ALA A 22 4.749 4.405 -0.271 1.00 0.00 H new ATOM 0 HA ALA A 22 6.939 4.498 0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.126 6.531 -0.709 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.843 6.043 -1.841 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.580 7.412 -0.735 1.00 0.00 H new ATOM 268 N GLY A 23 6.180 5.380 2.607 1.00 0.00 N ATOM 269 CA GLY A 23 6.448 5.746 3.979 1.00 0.00 C ATOM 270 C GLY A 23 5.788 4.807 4.966 1.00 0.00 C ATOM 271 O GLY A 23 4.617 4.454 4.807 1.00 0.00 O ATOM 0 H GLY A 23 5.455 4.673 2.485 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.525 5.748 4.148 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.095 6.762 4.157 1.00 0.00 H new TER 275 GLY A 23