USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 175 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 GLY N :NH3+ -129:sc= 0.1 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.945 K(o=-0.95,f=-3.8) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.422 8.630 4.810 1.00 0.00 N ATOM 2 CA GLY A 1 9.489 7.572 4.460 1.00 0.00 C ATOM 3 C GLY A 1 9.393 7.404 2.943 1.00 0.00 C ATOM 4 O GLY A 1 10.221 7.932 2.203 1.00 0.00 O ATOM 0 H1 GLY A 1 11.102 8.275 5.512 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.933 8.938 3.958 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.900 9.435 5.210 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.810 6.634 4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.504 7.802 4.867 1.00 0.00 H new ATOM 8 N ALA A 2 8.375 6.666 2.525 1.00 0.00 N ATOM 9 CA ALA A 2 8.160 6.422 1.109 1.00 0.00 C ATOM 10 C ALA A 2 6.756 6.892 0.721 1.00 0.00 C ATOM 11 O ALA A 2 6.580 7.555 -0.300 1.00 0.00 O ATOM 12 CB ALA A 2 8.380 4.938 0.808 1.00 0.00 C ATOM 0 H ALA A 2 7.690 6.229 3.142 1.00 0.00 H new ATOM 0 HA ALA A 2 8.874 6.987 0.510 1.00 0.00 H new ATOM 0 HB1 ALA A 2 8.219 4.754 -0.254 1.00 0.00 H new ATOM 0 HB2 ALA A 2 9.400 4.660 1.074 1.00 0.00 H new ATOM 0 HB3 ALA A 2 7.678 4.341 1.390 1.00 0.00 H new ATOM 18 N TYR A 3 5.794 6.530 1.557 1.00 0.00 N ATOM 19 CA TYR A 3 4.412 6.907 1.315 1.00 0.00 C ATOM 20 C TYR A 3 4.000 6.587 -0.123 1.00 0.00 C ATOM 21 O TYR A 3 3.904 7.483 -0.960 1.00 0.00 O ATOM 22 CB TYR A 3 4.345 8.421 1.526 1.00 0.00 C ATOM 23 CG TYR A 3 5.060 8.906 2.788 1.00 0.00 C ATOM 24 CD1 TYR A 3 4.473 8.731 4.025 1.00 0.00 C ATOM 25 CD2 TYR A 3 6.294 9.518 2.690 1.00 0.00 C ATOM 26 CE1 TYR A 3 5.147 9.188 5.213 1.00 0.00 C ATOM 27 CE2 TYR A 3 6.967 9.975 3.879 1.00 0.00 C ATOM 28 CZ TYR A 3 6.361 9.787 5.081 1.00 0.00 C ATOM 29 OH TYR A 3 6.996 10.218 6.203 1.00 0.00 O ATOM 0 H TYR A 3 5.944 5.980 2.403 1.00 0.00 H new ATOM 0 HA TYR A 3 3.743 6.361 1.981 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.782 8.918 0.660 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.299 8.725 1.574 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.508 8.251 4.102 1.00 0.00 H new ATOM 0 HD2 TYR A 3 6.754 9.654 1.723 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.698 9.058 6.187 1.00 0.00 H new ATOM 0 HE2 TYR A 3 7.932 10.456 3.817 1.00 0.00 H new ATOM 0 HH TYR A 3 7.853 10.625 5.958 1.00 0.00 H new ATOM 39 N THR A 4 3.767 5.305 -0.366 1.00 0.00 N ATOM 40 CA THR A 4 3.368 4.855 -1.688 1.00 0.00 C ATOM 41 C THR A 4 2.071 4.046 -1.607 1.00 0.00 C ATOM 42 O THR A 4 1.878 3.269 -0.674 1.00 0.00 O ATOM 43 CB THR A 4 4.534 4.072 -2.294 1.00 0.00 C ATOM 44 OG1 THR A 4 5.597 5.020 -2.350 1.00 0.00 O ATOM 45 CG2 THR A 4 4.292 3.696 -3.757 1.00 0.00 C ATOM 0 H THR A 4 3.847 4.564 0.331 1.00 0.00 H new ATOM 0 HA THR A 4 3.149 5.699 -2.343 1.00 0.00 H new ATOM 0 HB THR A 4 4.704 3.167 -1.711 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.394 4.595 -2.730 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.150 3.142 -4.137 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.399 3.076 -3.830 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.154 4.602 -4.348 1.00 0.00 H new ATOM 53 N GLY A 5 1.217 4.258 -2.598 1.00 0.00 N ATOM 54 CA GLY A 5 -0.055 3.558 -2.651 1.00 0.00 C ATOM 55 C GLY A 5 -1.006 4.068 -1.565 1.00 0.00 C ATOM 56 O GLY A 5 -1.026 3.542 -0.454 1.00 0.00 O ATOM 0 H GLY A 5 1.381 4.904 -3.370 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.510 3.696 -3.632 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.109 2.488 -2.523 1.00 0.00 H new ATOM 60 N LEU A 6 -1.772 5.087 -1.926 1.00 0.00 N ATOM 61 CA LEU A 6 -2.722 5.675 -0.998 1.00 0.00 C ATOM 62 C LEU A 6 -4.015 6.013 -1.743 1.00 0.00 C ATOM 63 O LEU A 6 -4.411 7.176 -1.811 1.00 0.00 O ATOM 64 CB LEU A 6 -2.098 6.871 -0.276 1.00 0.00 C ATOM 65 CG LEU A 6 -2.546 7.090 1.171 1.00 0.00 C ATOM 66 CD1 LEU A 6 -1.767 8.237 1.819 1.00 0.00 C ATOM 67 CD2 LEU A 6 -4.058 7.306 1.251 1.00 0.00 C ATOM 0 H LEU A 6 -1.754 5.520 -2.849 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.981 4.961 -0.216 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.015 6.751 -0.286 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.324 7.772 -0.846 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.320 6.187 1.738 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.105 8.371 2.847 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.703 8.002 1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.938 9.156 1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.349 7.459 2.290 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.332 8.183 0.664 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.572 6.430 0.855 1.00 0.00 H new ATOM 79 N PRO A 7 -4.654 4.949 -2.299 1.00 0.00 N ATOM 80 CA PRO A 7 -5.893 5.121 -3.036 1.00 0.00 C ATOM 81 C PRO A 7 -7.066 5.374 -2.087 1.00 0.00 C ATOM 82 O PRO A 7 -8.091 5.921 -2.493 1.00 0.00 O ATOM 83 CB PRO A 7 -6.049 3.845 -3.848 1.00 0.00 C ATOM 84 CG PRO A 7 -5.144 2.818 -3.186 1.00 0.00 C ATOM 85 CD PRO A 7 -4.214 3.558 -2.238 1.00 0.00 C ATOM 0 HA PRO A 7 -5.875 5.993 -3.690 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.086 3.508 -3.851 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.763 4.006 -4.887 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.736 2.082 -2.643 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.570 2.275 -3.937 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.286 3.164 -1.224 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.173 3.458 -2.546 1.00 0.00 H new ATOM 93 N ASN A 8 -6.877 4.962 -0.842 1.00 0.00 N ATOM 94 CA ASN A 8 -7.907 5.137 0.169 1.00 0.00 C ATOM 95 C ASN A 8 -7.315 4.845 1.548 1.00 0.00 C ATOM 96 O ASN A 8 -7.530 5.604 2.492 1.00 0.00 O ATOM 97 CB ASN A 8 -9.072 4.172 -0.061 1.00 0.00 C ATOM 98 CG ASN A 8 -10.375 4.744 0.501 1.00 0.00 C ATOM 99 OD1 ASN A 8 -11.180 5.332 -0.202 1.00 0.00 O ATOM 100 ND2 ASN A 8 -10.538 4.538 1.805 1.00 0.00 N ATOM 0 H ASN A 8 -6.026 4.508 -0.510 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.271 6.163 0.108 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.185 3.980 -1.128 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.856 3.215 0.414 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.376 4.880 2.275 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.825 4.038 2.335 1.00 0.00 H new ATOM 107 N LYS A 9 -6.583 3.744 1.622 1.00 0.00 N ATOM 108 CA LYS A 9 -5.960 3.343 2.872 1.00 0.00 C ATOM 109 C LYS A 9 -4.981 2.197 2.604 1.00 0.00 C ATOM 110 O LYS A 9 -5.256 1.320 1.786 1.00 0.00 O ATOM 111 CB LYS A 9 -7.023 3.009 3.919 1.00 0.00 C ATOM 112 CG LYS A 9 -7.959 1.906 3.420 1.00 0.00 C ATOM 113 CD LYS A 9 -7.609 0.561 4.059 1.00 0.00 C ATOM 114 CE LYS A 9 -8.482 -0.559 3.490 1.00 0.00 C ATOM 115 NZ LYS A 9 -8.173 -1.845 4.154 1.00 0.00 N ATOM 0 H LYS A 9 -6.407 3.117 0.837 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.382 4.167 3.290 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.541 2.691 4.843 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.601 3.903 4.153 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.991 2.166 3.654 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.888 1.827 2.335 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.558 0.333 3.883 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.745 0.621 5.139 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.535 -0.314 3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.316 -0.648 2.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.774 -2.594 3.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.173 -2.084 3.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.354 -1.761 5.175 1.00 0.00 H new ATOM 128 N LYS A 10 -3.860 2.242 3.307 1.00 0.00 N ATOM 129 CA LYS A 10 -2.839 1.220 3.155 1.00 0.00 C ATOM 130 C LYS A 10 -3.479 -0.057 2.607 1.00 0.00 C ATOM 131 O LYS A 10 -4.060 -0.838 3.360 1.00 0.00 O ATOM 132 CB LYS A 10 -2.087 1.013 4.472 1.00 0.00 C ATOM 133 CG LYS A 10 -3.050 0.645 5.602 1.00 0.00 C ATOM 134 CD LYS A 10 -2.960 1.653 6.749 1.00 0.00 C ATOM 135 CE LYS A 10 -3.901 1.268 7.892 1.00 0.00 C ATOM 136 NZ LYS A 10 -3.816 2.257 8.991 1.00 0.00 N ATOM 0 H LYS A 10 -3.636 2.971 3.984 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.088 1.538 2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.345 0.224 4.351 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.546 1.923 4.733 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.070 0.614 5.220 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.818 -0.354 5.972 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.935 1.700 7.117 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.214 2.648 6.384 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.925 1.212 7.524 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.642 0.277 8.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.461 1.980 9.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.842 2.291 9.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.085 3.196 8.634 1.00 0.00 H new ATOM 149 N PRO A 11 -3.351 -0.234 1.264 1.00 0.00 N ATOM 150 CA PRO A 11 -3.911 -1.402 0.606 1.00 0.00 C ATOM 151 C PRO A 11 -3.066 -2.647 0.887 1.00 0.00 C ATOM 152 O PRO A 11 -3.536 -3.770 0.716 1.00 0.00 O ATOM 153 CB PRO A 11 -3.959 -1.037 -0.869 1.00 0.00 C ATOM 154 CG PRO A 11 -3.001 0.131 -1.041 1.00 0.00 C ATOM 155 CD PRO A 11 -2.670 0.671 0.341 1.00 0.00 C ATOM 0 HA PRO A 11 -4.906 -1.655 0.973 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.661 -1.882 -1.490 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.969 -0.761 -1.170 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.094 -0.192 -1.552 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.454 0.909 -1.656 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.594 0.680 0.516 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.020 1.696 0.460 1.00 0.00 H new ATOM 163 N ASN A 12 -1.835 -2.404 1.312 1.00 0.00 N ATOM 164 CA ASN A 12 -0.920 -3.491 1.616 1.00 0.00 C ATOM 165 C ASN A 12 0.326 -2.926 2.301 1.00 0.00 C ATOM 166 O ASN A 12 0.806 -3.488 3.284 1.00 0.00 O ATOM 167 CB ASN A 12 -0.475 -4.210 0.342 1.00 0.00 C ATOM 168 CG ASN A 12 -0.248 -3.216 -0.799 1.00 0.00 C ATOM 169 OD1 ASN A 12 0.766 -2.543 -0.878 1.00 0.00 O ATOM 170 ND2 ASN A 12 -1.247 -3.161 -1.675 1.00 0.00 N ATOM 0 H ASN A 12 -1.450 -1.470 1.453 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.439 -4.197 2.265 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.444 -4.763 0.535 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.231 -4.939 0.049 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.192 -2.527 -2.472 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.068 -3.753 -1.550 1.00 0.00 H new ATOM 177 N VAL A 13 0.814 -1.823 1.754 1.00 0.00 N ATOM 178 CA VAL A 13 1.995 -1.177 2.300 1.00 0.00 C ATOM 179 C VAL A 13 1.890 -1.136 3.825 1.00 0.00 C ATOM 180 O VAL A 13 0.803 -0.950 4.371 1.00 0.00 O ATOM 181 CB VAL A 13 2.169 0.209 1.676 1.00 0.00 C ATOM 182 CG1 VAL A 13 2.337 0.109 0.158 1.00 0.00 C ATOM 183 CG2 VAL A 13 0.999 1.125 2.039 1.00 0.00 C ATOM 0 H VAL A 13 0.413 -1.360 0.938 1.00 0.00 H new ATOM 0 HA VAL A 13 2.891 -1.746 2.051 1.00 0.00 H new ATOM 0 HB VAL A 13 3.078 0.649 2.086 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.459 1.108 -0.261 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.218 -0.491 -0.072 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.454 -0.361 -0.276 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.148 2.104 1.583 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.069 0.691 1.671 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.945 1.234 3.122 1.00 0.00 H new ATOM 193 N PRO A 14 3.064 -1.318 4.487 1.00 0.00 N ATOM 194 CA PRO A 14 3.114 -1.304 5.940 1.00 0.00 C ATOM 195 C PRO A 14 2.991 0.123 6.479 1.00 0.00 C ATOM 196 O PRO A 14 3.975 0.859 6.529 1.00 0.00 O ATOM 197 CB PRO A 14 4.439 -1.960 6.295 1.00 0.00 C ATOM 198 CG PRO A 14 5.285 -1.897 5.033 1.00 0.00 C ATOM 199 CD PRO A 14 4.369 -1.540 3.875 1.00 0.00 C ATOM 0 HA PRO A 14 2.283 -1.844 6.394 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.926 -1.437 7.118 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.291 -2.991 6.615 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.074 -1.152 5.139 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.773 -2.855 4.852 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.719 -0.648 3.354 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.329 -2.344 3.140 1.00 0.00 H new ATOM 207 N THR A 15 1.774 0.470 6.870 1.00 0.00 N ATOM 208 CA THR A 15 1.509 1.796 7.403 1.00 0.00 C ATOM 209 C THR A 15 1.953 2.870 6.408 1.00 0.00 C ATOM 210 O THR A 15 3.019 3.464 6.564 1.00 0.00 O ATOM 211 CB THR A 15 2.200 1.905 8.763 1.00 0.00 C ATOM 212 OG1 THR A 15 1.794 0.726 9.455 1.00 0.00 O ATOM 213 CG2 THR A 15 1.643 3.047 9.614 1.00 0.00 C ATOM 0 H THR A 15 0.960 -0.144 6.829 1.00 0.00 H new ATOM 0 HA THR A 15 0.441 1.957 7.551 1.00 0.00 H new ATOM 0 HB THR A 15 3.270 2.052 8.615 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.199 0.715 10.347 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.169 3.079 10.568 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.783 3.993 9.090 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.580 2.884 9.791 1.00 0.00 H new ATOM 221 N ILE A 16 1.114 3.087 5.406 1.00 0.00 N ATOM 222 CA ILE A 16 1.406 4.079 4.386 1.00 0.00 C ATOM 223 C ILE A 16 2.899 4.036 4.052 1.00 0.00 C ATOM 224 O ILE A 16 3.548 5.076 3.959 1.00 0.00 O ATOM 225 CB ILE A 16 0.914 5.459 4.824 1.00 0.00 C ATOM 226 CG1 ILE A 16 -0.422 5.357 5.563 1.00 0.00 C ATOM 227 CG2 ILE A 16 0.838 6.418 3.633 1.00 0.00 C ATOM 228 CD1 ILE A 16 -1.569 5.081 4.589 1.00 0.00 C ATOM 0 H ILE A 16 0.231 2.592 5.279 1.00 0.00 H new ATOM 0 HA ILE A 16 0.866 3.851 3.467 1.00 0.00 H new ATOM 0 HB ILE A 16 1.639 5.872 5.525 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.371 4.560 6.305 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.614 6.284 6.103 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.485 7.392 3.972 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.827 6.525 3.188 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.147 6.021 2.889 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.507 5.013 5.141 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.633 5.892 3.863 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.386 4.141 4.068 1.00 0.00 H new ATOM 240 N ARG A 17 3.399 2.821 3.880 1.00 0.00 N ATOM 241 CA ARG A 17 4.802 2.628 3.558 1.00 0.00 C ATOM 242 C ARG A 17 5.664 3.649 4.305 1.00 0.00 C ATOM 243 O ARG A 17 6.216 4.564 3.697 1.00 0.00 O ATOM 244 CB ARG A 17 5.047 2.769 2.055 1.00 0.00 C ATOM 245 CG ARG A 17 6.014 1.694 1.553 1.00 0.00 C ATOM 246 CD ARG A 17 6.459 1.984 0.117 1.00 0.00 C ATOM 247 NE ARG A 17 7.873 1.586 -0.064 1.00 0.00 N ATOM 248 CZ ARG A 17 8.542 1.682 -1.232 1.00 0.00 C ATOM 249 NH1 ARG A 17 7.931 2.164 -2.335 1.00 0.00 N ATOM 250 NH2 ARG A 17 9.804 1.297 -1.280 1.00 0.00 N ATOM 0 H ARG A 17 2.857 1.960 3.958 1.00 0.00 H new ATOM 0 HA ARG A 17 5.076 1.619 3.867 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.101 2.690 1.520 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.453 3.757 1.840 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.886 1.650 2.206 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.533 0.717 1.598 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.827 1.441 -0.585 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.340 3.045 -0.102 1.00 0.00 H new ATOM 0 HE ARG A 17 8.373 1.216 0.744 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.956 2.459 -2.290 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.445 2.233 -3.214 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.259 0.934 -0.442 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.324 1.363 -2.155 1.00 0.00 H new ATOM 263 N THR A 18 5.750 3.457 5.614 1.00 0.00 N ATOM 264 CA THR A 18 6.534 4.349 6.450 1.00 0.00 C ATOM 265 C THR A 18 7.115 3.588 7.645 1.00 0.00 C ATOM 266 O THR A 18 8.141 3.981 8.196 1.00 0.00 O ATOM 267 CB THR A 18 5.641 5.524 6.855 1.00 0.00 C ATOM 268 OG1 THR A 18 6.557 6.516 7.310 1.00 0.00 O ATOM 269 CG2 THR A 18 4.786 5.214 8.085 1.00 0.00 C ATOM 0 H THR A 18 5.290 2.697 6.115 1.00 0.00 H new ATOM 0 HA THR A 18 7.393 4.745 5.908 1.00 0.00 H new ATOM 0 HB THR A 18 4.992 5.790 6.020 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.062 7.314 7.591 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.172 6.081 8.329 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.142 4.360 7.874 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.434 4.980 8.929 1.00 0.00 H new ATOM 277 N ALA A 19 6.432 2.511 8.007 1.00 0.00 N ATOM 278 CA ALA A 19 6.867 1.692 9.126 1.00 0.00 C ATOM 279 C ALA A 19 8.082 0.864 8.703 1.00 0.00 C ATOM 280 O ALA A 19 9.171 1.029 9.249 1.00 0.00 O ATOM 281 CB ALA A 19 5.704 0.820 9.602 1.00 0.00 C ATOM 0 H ALA A 19 5.582 2.187 7.546 1.00 0.00 H new ATOM 0 HA ALA A 19 7.170 2.318 9.966 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.030 0.205 10.441 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.877 1.457 9.918 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.375 0.176 8.787 1.00 0.00 H new ATOM 287 N LYS A 20 7.855 -0.010 7.733 1.00 0.00 N ATOM 288 CA LYS A 20 8.916 -0.865 7.230 1.00 0.00 C ATOM 289 C LYS A 20 9.493 -0.255 5.951 1.00 0.00 C ATOM 290 O LYS A 20 10.492 -0.742 5.422 1.00 0.00 O ATOM 291 CB LYS A 20 8.414 -2.299 7.057 1.00 0.00 C ATOM 292 CG LYS A 20 9.548 -3.306 7.259 1.00 0.00 C ATOM 293 CD LYS A 20 9.081 -4.728 6.941 1.00 0.00 C ATOM 294 CE LYS A 20 10.194 -5.743 7.208 1.00 0.00 C ATOM 295 NZ LYS A 20 9.742 -7.110 6.867 1.00 0.00 N ATOM 0 H LYS A 20 6.950 -0.144 7.282 1.00 0.00 H new ATOM 0 HA LYS A 20 9.731 -0.924 7.951 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.616 -2.497 7.772 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.988 -2.421 6.061 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.390 -3.044 6.619 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.903 -3.258 8.288 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.208 -4.972 7.547 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.772 -4.788 5.898 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.076 -5.488 6.620 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.488 -5.702 8.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.510 -7.786 7.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.914 -7.357 7.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.484 -7.149 5.860 1.00 0.00 H new ATOM 308 N VAL A 21 8.839 0.801 5.489 1.00 0.00 N ATOM 309 CA VAL A 21 9.274 1.481 4.282 1.00 0.00 C ATOM 310 C VAL A 21 9.502 0.450 3.174 1.00 0.00 C ATOM 311 O VAL A 21 10.552 0.444 2.534 1.00 0.00 O ATOM 312 CB VAL A 21 10.516 2.326 4.575 1.00 0.00 C ATOM 313 CG1 VAL A 21 10.718 3.395 3.499 1.00 0.00 C ATOM 314 CG2 VAL A 21 10.431 2.958 5.967 1.00 0.00 C ATOM 0 H VAL A 21 8.011 1.202 5.930 1.00 0.00 H new ATOM 0 HA VAL A 21 8.503 2.169 3.934 1.00 0.00 H new ATOM 0 HB VAL A 21 11.383 1.666 4.558 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.607 3.981 3.731 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.843 2.915 2.528 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.848 4.051 3.470 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.325 3.553 6.151 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.551 3.598 6.023 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.356 2.173 6.719 1.00 0.00 H new ATOM 324 N GLN A 22 8.500 -0.395 2.982 1.00 0.00 N ATOM 325 CA GLN A 22 8.578 -1.428 1.963 1.00 0.00 C ATOM 326 C GLN A 22 7.196 -1.679 1.354 1.00 0.00 C ATOM 327 O GLN A 22 7.074 -1.883 0.147 1.00 0.00 O ATOM 328 CB GLN A 22 9.167 -2.720 2.535 1.00 0.00 C ATOM 329 CG GLN A 22 9.504 -3.709 1.418 1.00 0.00 C ATOM 330 CD GLN A 22 10.129 -4.985 1.987 1.00 0.00 C ATOM 331 OE1 GLN A 22 9.497 -6.024 2.091 1.00 0.00 O ATOM 332 NE2 GLN A 22 11.401 -4.849 2.347 1.00 0.00 N ATOM 0 H GLN A 22 7.630 -0.386 3.514 1.00 0.00 H new ATOM 0 HA GLN A 22 9.245 -1.082 1.173 1.00 0.00 H new ATOM 0 HB2 GLN A 22 10.066 -2.492 3.107 1.00 0.00 H new ATOM 0 HB3 GLN A 22 8.456 -3.174 3.225 1.00 0.00 H new ATOM 0 HG2 GLN A 22 8.600 -3.959 0.863 1.00 0.00 H new ATOM 0 HG3 GLN A 22 10.193 -3.245 0.712 1.00 0.00 H new ATOM 0 HE21 GLN A 22 11.870 -3.951 2.233 1.00 0.00 H new ATOM 0 HE22 GLN A 22 11.908 -5.643 2.738 1.00 0.00 H new TER 341 GLN A 22