USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 150 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 Single : A 1 ALA N :NH3+ -166:sc= 1.21 (180deg=1.04) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.132 USER MOD Single : A 23 SER OG : rot -31:sc= 0.988 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.639 4.071 -0.477 1.00 0.00 N ATOM 2 CA ALA A 1 -8.970 4.177 -1.109 1.00 0.00 C ATOM 3 C ALA A 1 -9.881 3.090 -0.528 1.00 0.00 C ATOM 4 O ALA A 1 -9.769 2.861 0.672 1.00 0.00 O ATOM 5 CB ALA A 1 -8.873 4.191 -2.640 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.090 4.931 -0.677 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.751 3.963 0.551 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.138 3.244 -0.860 1.00 0.00 H new ATOM 0 HA ALA A 1 -9.430 5.136 -0.872 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.873 4.270 -3.067 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.274 5.044 -2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.404 3.269 -2.983 1.00 0.00 H new ATOM 13 N VAL A 2 -10.772 2.457 -1.314 1.00 0.00 N ATOM 14 CA VAL A 2 -11.924 1.718 -0.776 1.00 0.00 C ATOM 15 C VAL A 2 -11.913 0.221 -1.134 1.00 0.00 C ATOM 16 O VAL A 2 -12.077 -0.602 -0.238 1.00 0.00 O ATOM 17 CB VAL A 2 -13.243 2.413 -1.201 1.00 0.00 C ATOM 18 CG1 VAL A 2 -14.470 1.751 -0.553 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.255 3.906 -0.822 1.00 0.00 C ATOM 0 H VAL A 2 -10.713 2.445 -2.332 1.00 0.00 H new ATOM 0 HA VAL A 2 -11.849 1.745 0.311 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.295 2.309 -2.285 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.374 2.267 -0.876 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.521 0.705 -0.855 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.385 1.811 0.532 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.197 4.354 -1.138 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.149 4.008 0.258 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.428 4.414 -1.317 1.00 0.00 H new ATOM 29 N GLY A 3 -11.802 -0.151 -2.418 1.00 0.00 N ATOM 30 CA GLY A 3 -11.714 -1.537 -2.851 1.00 0.00 C ATOM 31 C GLY A 3 -10.282 -2.041 -2.748 1.00 0.00 C ATOM 32 O GLY A 3 -9.656 -2.039 -1.693 1.00 0.00 O ATOM 0 H GLY A 3 -11.771 0.517 -3.188 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.368 -2.157 -2.238 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.063 -1.625 -3.880 1.00 0.00 H new ATOM 36 N ILE A 4 -9.711 -2.363 -3.908 1.00 0.00 N ATOM 37 CA ILE A 4 -8.324 -2.831 -4.027 1.00 0.00 C ATOM 38 C ILE A 4 -7.363 -1.730 -3.553 1.00 0.00 C ATOM 39 O ILE A 4 -6.316 -1.998 -2.971 1.00 0.00 O ATOM 40 CB ILE A 4 -8.033 -3.281 -5.481 1.00 0.00 C ATOM 41 CG1 ILE A 4 -9.030 -4.348 -5.996 1.00 0.00 C ATOM 42 CG2 ILE A 4 -6.589 -3.791 -5.649 1.00 0.00 C ATOM 43 CD1 ILE A 4 -9.108 -5.637 -5.163 1.00 0.00 C ATOM 0 H ILE A 4 -10.200 -2.307 -4.802 1.00 0.00 H new ATOM 0 HA ILE A 4 -8.171 -3.700 -3.387 1.00 0.00 H new ATOM 0 HB ILE A 4 -8.163 -2.386 -6.090 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.024 -3.902 -6.037 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -8.757 -4.612 -7.018 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.429 -4.096 -6.683 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.890 -2.995 -5.393 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -6.425 -4.644 -4.990 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.835 -6.316 -5.610 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.129 -6.116 -5.142 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.416 -5.395 -4.146 1.00 0.00 H new ATOM 55 N GLY A 5 -7.760 -0.473 -3.744 1.00 0.00 N ATOM 56 CA GLY A 5 -7.048 0.709 -3.304 1.00 0.00 C ATOM 57 C GLY A 5 -7.089 0.909 -1.789 1.00 0.00 C ATOM 58 O GLY A 5 -6.305 1.709 -1.277 1.00 0.00 O ATOM 0 H GLY A 5 -8.627 -0.249 -4.233 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.009 0.640 -3.627 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.476 1.585 -3.791 1.00 0.00 H new ATOM 62 N ALA A 6 -8.001 0.250 -1.057 1.00 0.00 N ATOM 63 CA ALA A 6 -7.861 0.111 0.387 1.00 0.00 C ATOM 64 C ALA A 6 -6.685 -0.807 0.703 1.00 0.00 C ATOM 65 O ALA A 6 -5.898 -0.491 1.586 1.00 0.00 O ATOM 66 CB ALA A 6 -9.145 -0.411 1.030 1.00 0.00 C ATOM 0 H ALA A 6 -8.835 -0.190 -1.445 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.669 1.098 0.809 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.002 -0.501 2.107 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.961 0.284 0.829 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.390 -1.388 0.613 1.00 0.00 H new ATOM 72 N LEU A 7 -6.531 -1.917 -0.030 1.00 0.00 N ATOM 73 CA LEU A 7 -5.439 -2.864 0.176 1.00 0.00 C ATOM 74 C LEU A 7 -4.121 -2.201 -0.191 1.00 0.00 C ATOM 75 O LEU A 7 -3.114 -2.406 0.465 1.00 0.00 O ATOM 76 CB LEU A 7 -5.609 -4.151 -0.661 1.00 0.00 C ATOM 77 CG LEU A 7 -7.051 -4.662 -0.785 1.00 0.00 C ATOM 78 CD1 LEU A 7 -7.103 -5.884 -1.708 1.00 0.00 C ATOM 79 CD2 LEU A 7 -7.667 -5.023 0.575 1.00 0.00 C ATOM 0 H LEU A 7 -7.165 -2.180 -0.784 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.449 -3.150 1.228 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.217 -3.969 -1.662 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.998 -4.937 -0.218 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.638 -3.847 -1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.131 -6.237 -1.787 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.736 -5.609 -2.697 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.478 -6.677 -1.297 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.687 -5.379 0.430 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.074 -5.806 1.047 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.678 -4.141 1.215 1.00 0.00 H new ATOM 91 N PHE A 8 -4.133 -1.384 -1.233 1.00 0.00 N ATOM 92 CA PHE A 8 -2.923 -0.793 -1.787 1.00 0.00 C ATOM 93 C PHE A 8 -2.249 0.162 -0.808 1.00 0.00 C ATOM 94 O PHE A 8 -1.067 0.053 -0.498 1.00 0.00 O ATOM 95 CB PHE A 8 -3.373 0.035 -2.976 1.00 0.00 C ATOM 96 CG PHE A 8 -2.237 0.509 -3.863 1.00 0.00 C ATOM 97 CD1 PHE A 8 -1.764 -0.312 -4.904 1.00 0.00 C ATOM 98 CD2 PHE A 8 -1.619 1.752 -3.622 1.00 0.00 C ATOM 99 CE1 PHE A 8 -0.674 0.101 -5.691 1.00 0.00 C ATOM 100 CE2 PHE A 8 -0.536 2.168 -4.416 1.00 0.00 C ATOM 101 CZ PHE A 8 -0.055 1.338 -5.442 1.00 0.00 C ATOM 0 H PHE A 8 -4.986 -1.111 -1.721 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.215 -1.584 -2.034 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.066 -0.555 -3.575 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.924 0.903 -2.614 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.240 -1.262 -5.099 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.978 2.387 -2.825 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.312 -0.533 -6.487 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.073 3.127 -4.237 1.00 0.00 H new ATOM 0 HZ PHE A 8 0.789 1.650 -6.039 1.00 0.00 H new ATOM 111 N LEU A 9 -3.062 1.063 -0.269 1.00 0.00 N ATOM 112 CA LEU A 9 -2.652 2.016 0.744 1.00 0.00 C ATOM 113 C LEU A 9 -2.445 1.260 2.052 1.00 0.00 C ATOM 114 O LEU A 9 -1.582 1.599 2.855 1.00 0.00 O ATOM 115 CB LEU A 9 -3.784 3.059 0.856 1.00 0.00 C ATOM 116 CG LEU A 9 -3.854 3.818 2.191 1.00 0.00 C ATOM 117 CD1 LEU A 9 -2.643 4.739 2.393 1.00 0.00 C ATOM 118 CD2 LEU A 9 -5.141 4.654 2.239 1.00 0.00 C ATOM 0 H LEU A 9 -4.044 1.150 -0.532 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.718 2.522 0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.667 3.785 0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.737 2.555 0.694 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.850 3.079 2.992 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.734 5.255 3.349 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.729 4.145 2.387 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.605 5.472 1.587 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.190 5.192 3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.142 5.368 1.415 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.006 3.996 2.150 1.00 0.00 H new ATOM 130 N GLY A 10 -3.302 0.268 2.266 1.00 0.00 N ATOM 131 CA GLY A 10 -3.553 -0.277 3.597 1.00 0.00 C ATOM 132 C GLY A 10 -2.772 -1.554 3.850 1.00 0.00 C ATOM 133 O GLY A 10 -1.813 -1.558 4.613 1.00 0.00 O ATOM 0 H GLY A 10 -3.841 -0.180 1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.285 0.466 4.348 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.619 -0.476 3.711 1.00 0.00 H new ATOM 137 N PHE A 11 -3.194 -2.644 3.215 1.00 0.00 N ATOM 138 CA PHE A 11 -2.610 -3.975 3.342 1.00 0.00 C ATOM 139 C PHE A 11 -1.138 -3.983 2.886 1.00 0.00 C ATOM 140 O PHE A 11 -0.254 -4.442 3.606 1.00 0.00 O ATOM 141 CB PHE A 11 -3.479 -4.934 2.504 1.00 0.00 C ATOM 142 CG PHE A 11 -3.103 -6.395 2.651 1.00 0.00 C ATOM 143 CD1 PHE A 11 -2.144 -6.969 1.793 1.00 0.00 C ATOM 144 CD2 PHE A 11 -3.703 -7.182 3.653 1.00 0.00 C ATOM 145 CE1 PHE A 11 -1.785 -8.321 1.939 1.00 0.00 C ATOM 146 CE2 PHE A 11 -3.346 -8.534 3.797 1.00 0.00 C ATOM 147 CZ PHE A 11 -2.385 -9.104 2.942 1.00 0.00 C ATOM 0 H PHE A 11 -3.985 -2.623 2.571 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.600 -4.296 4.384 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.523 -4.807 2.792 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.402 -4.654 1.454 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.684 -6.370 1.022 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.439 -6.746 4.312 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.049 -8.758 1.281 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.810 -9.136 4.565 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.108 -10.142 3.056 1.00 0.00 H new ATOM 157 N LEU A 12 -0.875 -3.419 1.704 1.00 0.00 N ATOM 158 CA LEU A 12 0.443 -3.249 1.103 1.00 0.00 C ATOM 159 C LEU A 12 1.242 -2.190 1.870 1.00 0.00 C ATOM 160 O LEU A 12 2.421 -2.410 2.138 1.00 0.00 O ATOM 161 CB LEU A 12 0.249 -2.928 -0.394 1.00 0.00 C ATOM 162 CG LEU A 12 1.358 -2.109 -1.081 1.00 0.00 C ATOM 163 CD1 LEU A 12 2.673 -2.886 -1.177 1.00 0.00 C ATOM 164 CD2 LEU A 12 0.908 -1.712 -2.495 1.00 0.00 C ATOM 0 H LEU A 12 -1.619 -3.050 1.112 1.00 0.00 H new ATOM 0 HA LEU A 12 1.035 -4.162 1.170 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.141 -3.870 -0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.691 -2.387 -0.506 1.00 0.00 H new ATOM 0 HG LEU A 12 1.532 -1.223 -0.471 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.425 -2.269 -1.668 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.015 -3.147 -0.176 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.516 -3.796 -1.756 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.695 -1.133 -2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.708 -2.610 -3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.001 -1.111 -2.433 1.00 0.00 H new ATOM 176 N GLY A 13 0.620 -1.082 2.285 1.00 0.00 N ATOM 177 CA GLY A 13 1.332 -0.047 3.030 1.00 0.00 C ATOM 178 C GLY A 13 1.732 -0.525 4.430 1.00 0.00 C ATOM 179 O GLY A 13 2.824 -0.195 4.892 1.00 0.00 O ATOM 0 H GLY A 13 -0.366 -0.882 2.118 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.224 0.249 2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.702 0.838 3.115 1.00 0.00 H new ATOM 183 N ALA A 14 0.919 -1.369 5.079 1.00 0.00 N ATOM 184 CA ALA A 14 1.293 -2.045 6.319 1.00 0.00 C ATOM 185 C ALA A 14 2.488 -2.985 6.111 1.00 0.00 C ATOM 186 O ALA A 14 3.299 -3.142 7.021 1.00 0.00 O ATOM 187 CB ALA A 14 0.092 -2.816 6.878 1.00 0.00 C ATOM 0 H ALA A 14 -0.020 -1.600 4.754 1.00 0.00 H new ATOM 0 HA ALA A 14 1.596 -1.286 7.040 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.380 -3.317 7.802 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.724 -2.122 7.080 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.235 -3.558 6.150 1.00 0.00 H new ATOM 193 N ALA A 15 2.646 -3.560 4.910 1.00 0.00 N ATOM 194 CA ALA A 15 3.839 -4.304 4.512 1.00 0.00 C ATOM 195 C ALA A 15 5.009 -3.412 4.093 1.00 0.00 C ATOM 196 O ALA A 15 5.993 -3.906 3.538 1.00 0.00 O ATOM 197 CB ALA A 15 3.514 -5.323 3.423 1.00 0.00 C ATOM 0 H ALA A 15 1.935 -3.518 4.180 1.00 0.00 H new ATOM 0 HA ALA A 15 4.169 -4.834 5.405 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.420 -5.862 3.147 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.772 -6.029 3.795 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.118 -4.807 2.548 1.00 0.00 H new ATOM 203 N GLY A 16 4.960 -2.120 4.415 1.00 0.00 N ATOM 204 CA GLY A 16 6.000 -1.138 4.134 1.00 0.00 C ATOM 205 C GLY A 16 7.195 -1.296 5.075 1.00 0.00 C ATOM 206 O GLY A 16 7.771 -0.311 5.528 1.00 0.00 O ATOM 0 H GLY A 16 4.159 -1.714 4.899 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.333 -1.245 3.102 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.589 -0.133 4.233 1.00 0.00 H new ATOM 210 N SER A 17 7.568 -2.549 5.365 1.00 0.00 N ATOM 211 CA SER A 17 8.781 -2.896 6.093 1.00 0.00 C ATOM 212 C SER A 17 10.023 -2.506 5.279 1.00 0.00 C ATOM 213 O SER A 17 11.029 -2.103 5.860 1.00 0.00 O ATOM 214 CB SER A 17 8.743 -4.395 6.419 1.00 0.00 C ATOM 215 OG SER A 17 9.860 -4.804 7.181 1.00 0.00 O ATOM 0 H SER A 17 7.018 -3.363 5.091 1.00 0.00 H new ATOM 0 HA SER A 17 8.837 -2.341 7.029 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.829 -4.623 6.967 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.709 -4.966 5.491 1.00 0.00 H new ATOM 0 HG SER A 17 9.795 -5.764 7.367 1.00 0.00 H new ATOM 221 N THR A 18 9.943 -2.576 3.943 1.00 0.00 N ATOM 222 CA THR A 18 10.867 -1.883 3.059 1.00 0.00 C ATOM 223 C THR A 18 10.290 -0.497 2.766 1.00 0.00 C ATOM 224 O THR A 18 9.111 -0.369 2.436 1.00 0.00 O ATOM 225 CB THR A 18 11.139 -2.699 1.779 1.00 0.00 C ATOM 226 OG1 THR A 18 12.022 -1.973 0.944 1.00 0.00 O ATOM 227 CG2 THR A 18 9.896 -3.083 0.963 1.00 0.00 C ATOM 0 H THR A 18 9.232 -3.118 3.452 1.00 0.00 H new ATOM 0 HA THR A 18 11.838 -1.767 3.540 1.00 0.00 H new ATOM 0 HB THR A 18 11.569 -3.639 2.125 1.00 0.00 H new ATOM 0 HG1 THR A 18 12.200 -2.488 0.129 1.00 0.00 H new ATOM 0 HG21 THR A 18 10.199 -3.654 0.085 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.230 -3.689 1.578 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.375 -2.179 0.646 1.00 0.00 H new ATOM 235 N VAL A 19 11.140 0.532 2.861 1.00 0.00 N ATOM 236 CA VAL A 19 10.934 1.845 2.253 1.00 0.00 C ATOM 237 C VAL A 19 10.420 1.715 0.810 1.00 0.00 C ATOM 238 O VAL A 19 9.509 2.439 0.417 1.00 0.00 O ATOM 239 CB VAL A 19 12.230 2.684 2.354 1.00 0.00 C ATOM 240 CG1 VAL A 19 12.074 4.079 1.729 1.00 0.00 C ATOM 241 CG2 VAL A 19 12.666 2.864 3.820 1.00 0.00 C ATOM 0 H VAL A 19 12.016 0.469 3.380 1.00 0.00 H new ATOM 0 HA VAL A 19 10.158 2.376 2.804 1.00 0.00 H new ATOM 0 HB VAL A 19 12.987 2.128 1.801 1.00 0.00 H new ATOM 0 HG11 VAL A 19 13.011 4.628 1.826 1.00 0.00 H new ATOM 0 HG12 VAL A 19 11.819 3.979 0.674 1.00 0.00 H new ATOM 0 HG13 VAL A 19 11.281 4.622 2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 19 13.579 3.458 3.858 1.00 0.00 H new ATOM 0 HG22 VAL A 19 11.878 3.375 4.374 1.00 0.00 H new ATOM 0 HG23 VAL A 19 12.849 1.887 4.268 1.00 0.00 H new ATOM 251 N GLY A 20 10.981 0.785 0.024 1.00 0.00 N ATOM 252 CA GLY A 20 10.685 0.618 -1.396 1.00 0.00 C ATOM 253 C GLY A 20 9.394 -0.163 -1.645 1.00 0.00 C ATOM 254 O GLY A 20 9.371 -1.033 -2.515 1.00 0.00 O ATOM 0 H GLY A 20 11.668 0.116 0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.606 1.599 -1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.515 0.101 -1.877 1.00 0.00 H new ATOM 258 N ALA A 21 8.343 0.099 -0.865 1.00 0.00 N ATOM 259 CA ALA A 21 7.042 -0.523 -1.053 1.00 0.00 C ATOM 260 C ALA A 21 6.314 0.131 -2.229 1.00 0.00 C ATOM 261 O ALA A 21 6.410 1.336 -2.443 1.00 0.00 O ATOM 262 CB ALA A 21 6.224 -0.384 0.232 1.00 0.00 C ATOM 0 H ALA A 21 8.377 0.753 -0.083 1.00 0.00 H new ATOM 0 HA ALA A 21 7.172 -1.582 -1.278 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.248 -0.849 0.094 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.748 -0.876 1.052 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.092 0.672 0.467 1.00 0.00 H new ATOM 268 N ALA A 22 5.486 -0.653 -2.926 1.00 0.00 N ATOM 269 CA ALA A 22 4.754 -0.220 -4.114 1.00 0.00 C ATOM 270 C ALA A 22 3.786 0.940 -3.826 1.00 0.00 C ATOM 271 O ALA A 22 3.455 1.688 -4.743 1.00 0.00 O ATOM 272 CB ALA A 22 4.058 -1.418 -4.771 1.00 0.00 C ATOM 0 H ALA A 22 5.304 -1.624 -2.673 1.00 0.00 H new ATOM 0 HA ALA A 22 5.477 0.182 -4.824 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.516 -1.084 -5.655 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.804 -2.158 -5.061 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.359 -1.865 -4.064 1.00 0.00 H new ATOM 278 N SER A 23 3.280 1.059 -2.591 1.00 0.00 N ATOM 279 CA SER A 23 2.452 2.187 -2.170 1.00 0.00 C ATOM 280 C SER A 23 3.196 3.537 -2.128 1.00 0.00 C ATOM 281 O SER A 23 2.517 4.539 -1.876 1.00 0.00 O ATOM 282 CB SER A 23 1.801 1.903 -0.808 1.00 0.00 C ATOM 283 OG SER A 23 0.877 2.928 -0.495 1.00 0.00 O ATOM 0 H SER A 23 3.437 0.370 -1.856 1.00 0.00 H new ATOM 0 HA SER A 23 1.685 2.287 -2.938 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.294 0.938 -0.831 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.566 1.842 -0.034 1.00 0.00 H new ATOM 0 HG SER A 23 1.183 3.774 -0.883 1.00 0.00 H new ATOM 289 N GLY A 24 4.531 3.582 -2.265 1.00 0.00 N ATOM 290 CA GLY A 24 5.319 4.807 -2.220 1.00 0.00 C ATOM 291 C GLY A 24 6.087 4.988 -3.520 1.00 0.00 C ATOM 292 O GLY A 24 5.425 5.301 -4.532 1.00 0.00 O ATOM 0 H GLY A 24 5.097 2.746 -2.413 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.664 5.663 -2.054 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.014 4.770 -1.381 1.00 0.00 H new TER 296 GLY A 24