USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 GLU N :NH3+ -100:sc= 0.164 (180deg=-1.32!) USER MOD Single : A 2 ASN : amide:sc= 0.246 K(o=0.25,f=-5.1!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00169 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 167:sc= -0.214 (180deg=-0.63) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.182 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0355 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN :FLIP amide:sc=-0.00188 F(o=-1.1,f=-0.0019) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.869 0.630 13.993 1.00 10.50 N ATOM 2 CA GLU A 1 -2.511 -0.285 14.963 1.00 10.04 C ATOM 3 C GLU A 1 -2.886 -1.598 14.291 1.00 9.26 C ATOM 4 O GLU A 1 -2.203 -2.605 14.454 1.00 9.23 O ATOM 5 CB GLU A 1 -3.761 0.365 15.571 1.00 10.50 C ATOM 6 CG GLU A 1 -3.467 1.345 16.696 1.00 10.97 C ATOM 7 CD GLU A 1 -2.420 2.371 16.323 1.00 11.71 C ATOM 8 OE1 GLU A 1 -2.553 2.997 15.253 1.00 12.08 O ATOM 9 OE2 GLU A 1 -1.432 2.515 17.070 1.00 12.06 O ATOM 0 H1 GLU A 1 -0.837 0.598 14.116 1.00 10.50 H new ATOM 0 H2 GLU A 1 -2.111 0.336 13.025 1.00 10.50 H new ATOM 0 H3 GLU A 1 -2.207 1.600 14.155 1.00 10.50 H new ATOM 0 HA GLU A 1 -1.797 -0.489 15.761 1.00 10.04 H new ATOM 0 HB2 GLU A 1 -4.306 0.885 14.784 1.00 10.50 H new ATOM 0 HB3 GLU A 1 -4.418 -0.419 15.949 1.00 10.50 H new ATOM 0 HG2 GLU A 1 -4.388 1.857 16.975 1.00 10.97 H new ATOM 0 HG3 GLU A 1 -3.131 0.793 17.574 1.00 10.97 H new ATOM 18 N ASN A 2 -3.965 -1.568 13.524 1.00 8.86 N ATOM 19 CA ASN A 2 -4.454 -2.748 12.832 1.00 8.32 C ATOM 20 C ASN A 2 -4.209 -2.629 11.333 1.00 7.55 C ATOM 21 O ASN A 2 -4.291 -1.539 10.758 1.00 7.54 O ATOM 22 CB ASN A 2 -5.948 -2.971 13.113 1.00 8.75 C ATOM 23 CG ASN A 2 -6.834 -1.803 12.699 1.00 9.03 C ATOM 24 OD1 ASN A 2 -6.412 -0.644 12.695 1.00 9.05 O ATOM 25 ND2 ASN A 2 -8.077 -2.103 12.372 1.00 9.50 N ATOM 0 H ASN A 2 -4.523 -0.729 13.365 1.00 8.86 H new ATOM 0 HA ASN A 2 -3.904 -3.611 13.208 1.00 8.32 H new ATOM 0 HB2 ASN A 2 -6.277 -3.868 12.588 1.00 8.75 H new ATOM 0 HB3 ASN A 2 -6.084 -3.158 14.178 1.00 8.75 H new ATOM 0 HD21 ASN A 2 -8.726 -1.364 12.104 1.00 9.50 H new ATOM 0 HD22 ASN A 2 -8.388 -3.074 12.388 1.00 9.50 H new ATOM 32 N PHE A 3 -3.900 -3.755 10.704 1.00 7.21 N ATOM 33 CA PHE A 3 -3.586 -3.772 9.282 1.00 6.75 C ATOM 34 C PHE A 3 -4.376 -4.863 8.572 1.00 6.33 C ATOM 35 O PHE A 3 -4.076 -5.225 7.436 1.00 6.52 O ATOM 36 CB PHE A 3 -2.082 -3.987 9.071 1.00 7.16 C ATOM 37 CG PHE A 3 -1.538 -5.230 9.723 1.00 7.59 C ATOM 38 CD1 PHE A 3 -1.193 -5.233 11.067 1.00 8.15 C ATOM 39 CD2 PHE A 3 -1.377 -6.395 8.991 1.00 7.71 C ATOM 40 CE1 PHE A 3 -0.705 -6.375 11.668 1.00 8.82 C ATOM 41 CE2 PHE A 3 -0.889 -7.539 9.588 1.00 8.43 C ATOM 42 CZ PHE A 3 -0.519 -7.518 10.923 1.00 8.99 C ATOM 0 H PHE A 3 -3.860 -4.668 11.156 1.00 7.21 H new ATOM 0 HA PHE A 3 -3.867 -2.808 8.857 1.00 6.75 H new ATOM 0 HB2 PHE A 3 -1.880 -4.034 8.001 1.00 7.16 H new ATOM 0 HB3 PHE A 3 -1.545 -3.122 9.460 1.00 7.16 H new ATOM 0 HD1 PHE A 3 -1.308 -4.331 11.649 1.00 8.15 H new ATOM 0 HD2 PHE A 3 -1.636 -6.408 7.943 1.00 7.71 H new ATOM 0 HE1 PHE A 3 -0.469 -6.372 12.722 1.00 8.82 H new ATOM 0 HE2 PHE A 3 -0.796 -8.450 9.015 1.00 8.43 H new ATOM 0 HZ PHE A 3 -0.086 -8.396 11.378 1.00 8.99 H new ATOM 52 N SER A 4 -5.400 -5.364 9.251 1.00 6.16 N ATOM 53 CA SER A 4 -6.217 -6.454 8.727 1.00 6.20 C ATOM 54 C SER A 4 -6.934 -6.040 7.441 1.00 5.49 C ATOM 55 O SER A 4 -6.931 -6.770 6.451 1.00 5.88 O ATOM 56 CB SER A 4 -7.230 -6.883 9.790 1.00 6.76 C ATOM 57 OG SER A 4 -7.891 -5.753 10.341 1.00 6.99 O ATOM 0 H SER A 4 -5.687 -5.031 10.172 1.00 6.16 H new ATOM 0 HA SER A 4 -5.566 -7.294 8.484 1.00 6.20 H new ATOM 0 HB2 SER A 4 -7.962 -7.559 9.349 1.00 6.76 H new ATOM 0 HB3 SER A 4 -6.722 -7.435 10.581 1.00 6.76 H new ATOM 0 HG SER A 4 -8.536 -6.049 11.017 1.00 6.99 H new ATOM 63 N GLY A 5 -7.544 -4.863 7.469 1.00 4.78 N ATOM 64 CA GLY A 5 -8.262 -4.370 6.315 1.00 4.43 C ATOM 65 C GLY A 5 -7.733 -3.032 5.859 1.00 3.58 C ATOM 66 O GLY A 5 -8.419 -2.017 5.963 1.00 3.80 O ATOM 0 H GLY A 5 -7.553 -4.239 8.276 1.00 4.78 H new ATOM 0 HA2 GLY A 5 -8.181 -5.090 5.501 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -9.321 -4.280 6.556 1.00 4.43 H new ATOM 70 N GLY A 6 -6.496 -3.024 5.381 1.00 3.10 N ATOM 71 CA GLY A 6 -5.899 -1.801 4.892 1.00 2.68 C ATOM 72 C GLY A 6 -6.477 -1.396 3.551 1.00 2.10 C ATOM 73 O GLY A 6 -7.512 -0.737 3.486 1.00 2.37 O ATOM 0 H GLY A 6 -5.895 -3.846 5.324 1.00 3.10 H new ATOM 0 HA2 GLY A 6 -6.061 -1.002 5.615 1.00 2.68 H new ATOM 0 HA3 GLY A 6 -4.821 -1.933 4.799 1.00 2.68 H new ATOM 77 N CYS A 7 -5.821 -1.798 2.476 1.00 1.51 N ATOM 78 CA CYS A 7 -6.323 -1.507 1.143 1.00 1.01 C ATOM 79 C CYS A 7 -6.976 -2.764 0.565 1.00 0.75 C ATOM 80 O CYS A 7 -8.081 -3.129 0.958 1.00 0.87 O ATOM 81 CB CYS A 7 -5.185 -1.003 0.244 1.00 0.65 C ATOM 82 SG CYS A 7 -5.729 -0.301 -1.349 1.00 1.05 S ATOM 0 H CYS A 7 -4.947 -2.323 2.498 1.00 1.51 H new ATOM 0 HA CYS A 7 -7.073 -0.718 1.196 1.00 1.01 H new ATOM 0 HB2 CYS A 7 -4.620 -0.245 0.786 1.00 0.65 H new ATOM 0 HB3 CYS A 7 -4.502 -1.829 0.047 1.00 0.65 H new ATOM 87 N VAL A 8 -6.284 -3.425 -0.353 1.00 0.63 N ATOM 88 CA VAL A 8 -6.707 -4.732 -0.834 1.00 0.60 C ATOM 89 C VAL A 8 -6.039 -5.804 0.025 1.00 0.39 C ATOM 90 O VAL A 8 -5.173 -5.481 0.841 1.00 0.36 O ATOM 91 CB VAL A 8 -6.338 -4.928 -2.326 1.00 0.85 C ATOM 92 CG1 VAL A 8 -7.093 -6.096 -2.940 1.00 1.46 C ATOM 93 CG2 VAL A 8 -6.601 -3.656 -3.115 1.00 1.26 C ATOM 0 H VAL A 8 -5.426 -3.076 -0.780 1.00 0.63 H new ATOM 0 HA VAL A 8 -7.791 -4.810 -0.755 1.00 0.60 H new ATOM 0 HB VAL A 8 -5.273 -5.157 -2.373 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -6.809 -6.203 -3.987 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.847 -7.011 -2.402 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.165 -5.912 -2.872 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -6.335 -3.815 -4.160 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -7.657 -3.396 -3.044 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -5.999 -2.844 -2.707 1.00 1.26 H new ATOM 103 N ALA A 9 -6.438 -7.059 -0.130 1.00 0.42 N ATOM 104 CA ALA A 9 -5.826 -8.140 0.625 1.00 0.42 C ATOM 105 C ALA A 9 -4.344 -8.257 0.298 1.00 0.38 C ATOM 106 O ALA A 9 -3.966 -8.712 -0.781 1.00 0.84 O ATOM 107 CB ALA A 9 -6.532 -9.454 0.352 1.00 0.66 C ATOM 0 H ALA A 9 -7.178 -7.351 -0.768 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.927 -7.908 1.685 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -6.057 -10.249 0.927 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.579 -9.372 0.643 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.468 -9.688 -0.711 1.00 0.66 H new ATOM 113 N GLY A 10 -3.511 -7.825 1.232 1.00 0.32 N ATOM 114 CA GLY A 10 -2.079 -7.866 1.029 1.00 0.28 C ATOM 115 C GLY A 10 -1.521 -6.537 0.553 1.00 0.22 C ATOM 116 O GLY A 10 -0.496 -6.493 -0.128 1.00 0.32 O ATOM 0 H GLY A 10 -3.804 -7.445 2.132 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.591 -8.148 1.962 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.841 -8.639 0.298 1.00 0.28 H new ATOM 120 N TYR A 11 -2.202 -5.448 0.896 1.00 0.14 N ATOM 121 CA TYR A 11 -1.723 -4.115 0.553 1.00 0.14 C ATOM 122 C TYR A 11 -1.674 -3.204 1.761 1.00 0.21 C ATOM 123 O TYR A 11 -2.644 -3.087 2.512 1.00 0.35 O ATOM 124 CB TYR A 11 -2.600 -3.477 -0.516 1.00 0.20 C ATOM 125 CG TYR A 11 -2.427 -4.071 -1.889 1.00 0.22 C ATOM 126 CD1 TYR A 11 -3.028 -5.273 -2.213 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.662 -3.437 -2.854 1.00 0.22 C ATOM 128 CE1 TYR A 11 -2.878 -5.833 -3.461 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.503 -3.985 -4.110 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.102 -5.146 -4.428 1.00 0.38 C ATOM 131 OH TYR A 11 -1.953 -5.744 -5.658 1.00 0.49 O ATOM 0 H TYR A 11 -3.083 -5.463 1.409 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.711 -4.238 0.168 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.644 -3.574 -0.219 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.379 -2.411 -0.563 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -3.627 -5.782 -1.472 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -1.182 -2.498 -2.619 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -3.343 -6.778 -3.699 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -0.893 -3.478 -4.843 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.401 -5.175 -6.234 1.00 0.49 H new ATOM 141 N MET A 12 -0.537 -2.550 1.920 1.00 0.28 N ATOM 142 CA MET A 12 -0.362 -1.530 2.939 1.00 0.40 C ATOM 143 C MET A 12 -0.588 -0.163 2.308 1.00 0.34 C ATOM 144 O MET A 12 -0.775 -0.053 1.093 1.00 0.41 O ATOM 145 CB MET A 12 1.047 -1.599 3.551 1.00 0.57 C ATOM 146 CG MET A 12 2.167 -1.286 2.568 1.00 1.09 C ATOM 147 SD MET A 12 3.784 -1.150 3.361 1.00 2.12 S ATOM 148 CE MET A 12 3.974 -2.802 4.030 1.00 2.36 C ATOM 0 H MET A 12 0.291 -2.711 1.346 1.00 0.28 H new ATOM 0 HA MET A 12 -1.083 -1.698 3.739 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.104 -0.900 4.385 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.205 -2.597 3.960 1.00 0.57 H new ATOM 0 HG2 MET A 12 2.205 -2.067 1.809 1.00 1.09 H new ATOM 0 HG3 MET A 12 1.941 -0.352 2.053 1.00 1.09 H new ATOM 0 HE1 MET A 12 5.007 -2.950 4.345 1.00 2.36 H new ATOM 0 HE2 MET A 12 3.312 -2.926 4.887 1.00 2.36 H new ATOM 0 HE3 MET A 12 3.719 -3.536 3.265 1.00 2.36 H new ATOM 158 N ARG A 13 -0.574 0.871 3.126 1.00 0.39 N ATOM 159 CA ARG A 13 -0.711 2.232 2.637 1.00 0.33 C ATOM 160 C ARG A 13 0.328 3.127 3.271 1.00 0.26 C ATOM 161 O ARG A 13 0.680 2.961 4.439 1.00 0.34 O ATOM 162 CB ARG A 13 -2.106 2.790 2.920 1.00 0.41 C ATOM 163 CG ARG A 13 -3.175 2.306 1.953 1.00 0.56 C ATOM 164 CD ARG A 13 -4.321 1.640 2.691 1.00 0.78 C ATOM 165 NE ARG A 13 -4.750 2.418 3.855 1.00 1.46 N ATOM 166 CZ ARG A 13 -6.018 2.564 4.246 1.00 2.35 C ATOM 167 NH1 ARG A 13 -7.011 2.080 3.519 1.00 2.82 N ATOM 168 NH2 ARG A 13 -6.289 3.238 5.352 1.00 3.00 N ATOM 0 H ARG A 13 -0.469 0.795 4.138 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.561 2.209 1.558 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.397 2.515 3.934 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -2.065 3.879 2.884 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.553 3.148 1.373 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.737 1.602 1.245 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -5.163 1.510 2.011 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -4.015 0.645 3.013 1.00 0.78 H new ATOM 0 HE ARG A 13 -4.028 2.882 4.407 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -6.813 1.588 2.648 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -7.975 2.199 3.829 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -5.531 3.643 5.901 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -7.256 3.353 5.655 1.00 3.00 H new ATOM 182 N THR A 14 0.828 4.063 2.492 1.00 0.20 N ATOM 183 CA THR A 14 1.732 5.071 2.997 1.00 0.24 C ATOM 184 C THR A 14 0.931 6.154 3.704 1.00 0.20 C ATOM 185 O THR A 14 -0.300 6.164 3.611 1.00 0.20 O ATOM 186 CB THR A 14 2.548 5.690 1.848 1.00 0.34 C ATOM 187 OG1 THR A 14 1.674 6.073 0.775 1.00 0.39 O ATOM 188 CG2 THR A 14 3.582 4.708 1.333 1.00 0.50 C ATOM 0 H THR A 14 0.620 4.145 1.497 1.00 0.20 H new ATOM 0 HA THR A 14 2.424 4.607 3.700 1.00 0.24 H new ATOM 0 HB THR A 14 3.062 6.571 2.231 1.00 0.34 H new ATOM 0 HG1 THR A 14 2.201 6.467 0.049 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.147 5.167 0.521 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.262 4.438 2.141 1.00 0.50 H new ATOM 0 HG23 THR A 14 3.082 3.812 0.966 1.00 0.50 H new ATOM 196 N PRO A 15 1.596 7.084 4.417 1.00 0.30 N ATOM 197 CA PRO A 15 0.919 8.220 5.063 1.00 0.35 C ATOM 198 C PRO A 15 0.250 9.128 4.031 1.00 0.32 C ATOM 199 O PRO A 15 -0.480 10.053 4.373 1.00 0.44 O ATOM 200 CB PRO A 15 2.051 8.960 5.789 1.00 0.50 C ATOM 201 CG PRO A 15 3.304 8.499 5.126 1.00 0.79 C ATOM 202 CD PRO A 15 3.044 7.096 4.665 1.00 0.44 C ATOM 0 HA PRO A 15 0.122 7.901 5.735 1.00 0.35 H new ATOM 0 HB2 PRO A 15 1.934 10.040 5.703 1.00 0.50 H new ATOM 0 HB3 PRO A 15 2.058 8.723 6.853 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.559 9.144 4.285 1.00 0.79 H new ATOM 0 HG3 PRO A 15 4.145 8.531 5.819 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.608 6.858 3.763 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.329 6.365 5.422 1.00 0.44 H new ATOM 210 N ASP A 16 0.510 8.835 2.761 1.00 0.30 N ATOM 211 CA ASP A 16 -0.068 9.568 1.646 1.00 0.39 C ATOM 212 C ASP A 16 -1.414 8.960 1.246 1.00 0.38 C ATOM 213 O ASP A 16 -2.233 9.604 0.590 1.00 0.58 O ATOM 214 CB ASP A 16 0.906 9.526 0.459 1.00 0.55 C ATOM 215 CG ASP A 16 0.414 10.290 -0.752 1.00 1.26 C ATOM 216 OD1 ASP A 16 0.511 11.534 -0.757 1.00 1.82 O ATOM 217 OD2 ASP A 16 -0.087 9.648 -1.702 1.00 1.95 O ATOM 0 H ASP A 16 1.131 8.078 2.477 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.237 10.603 1.944 1.00 0.39 H new ATOM 0 HB2 ASP A 16 1.866 9.936 0.772 1.00 0.55 H new ATOM 0 HB3 ASP A 16 1.079 8.487 0.178 1.00 0.55 H new ATOM 222 N GLY A 17 -1.644 7.717 1.667 1.00 0.28 N ATOM 223 CA GLY A 17 -2.872 7.021 1.319 1.00 0.35 C ATOM 224 C GLY A 17 -2.738 6.202 0.052 1.00 0.27 C ATOM 225 O GLY A 17 -3.735 5.844 -0.577 1.00 0.38 O ATOM 0 H GLY A 17 -0.999 7.178 2.245 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -3.160 6.366 2.142 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.675 7.748 1.194 1.00 0.35 H new ATOM 229 N ARG A 18 -1.502 5.904 -0.318 1.00 0.20 N ATOM 230 CA ARG A 18 -1.217 5.160 -1.535 1.00 0.23 C ATOM 231 C ARG A 18 -1.096 3.670 -1.230 1.00 0.24 C ATOM 232 O ARG A 18 -0.379 3.282 -0.301 1.00 0.33 O ATOM 233 CB ARG A 18 0.078 5.682 -2.162 1.00 0.37 C ATOM 234 CG ARG A 18 0.449 5.016 -3.474 1.00 0.93 C ATOM 235 CD ARG A 18 1.736 5.595 -4.039 1.00 1.57 C ATOM 236 NE ARG A 18 2.144 4.936 -5.278 1.00 2.09 N ATOM 237 CZ ARG A 18 3.232 5.267 -5.972 1.00 3.01 C ATOM 238 NH1 ARG A 18 4.033 6.234 -5.544 1.00 3.52 N ATOM 239 NH2 ARG A 18 3.527 4.628 -7.094 1.00 3.79 N ATOM 0 H ARG A 18 -0.673 6.169 0.213 1.00 0.20 H new ATOM 0 HA ARG A 18 -2.037 5.299 -2.240 1.00 0.23 H new ATOM 0 HB2 ARG A 18 -0.019 6.755 -2.327 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.894 5.541 -1.453 1.00 0.37 H new ATOM 0 HG2 ARG A 18 0.566 3.943 -3.320 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -0.359 5.148 -4.193 1.00 0.93 H new ATOM 0 HD2 ARG A 18 1.602 6.661 -4.224 1.00 1.57 H new ATOM 0 HD3 ARG A 18 2.531 5.498 -3.300 1.00 1.57 H new ATOM 0 HE ARG A 18 1.561 4.178 -5.632 1.00 2.09 H new ATOM 0 HH11 ARG A 18 3.818 6.729 -4.679 1.00 3.52 H new ATOM 0 HH12 ARG A 18 4.864 6.482 -6.080 1.00 3.52 H new ATOM 0 HH21 ARG A 18 2.920 3.880 -7.429 1.00 3.79 H new ATOM 0 HH22 ARG A 18 4.361 4.884 -7.623 1.00 3.79 H new ATOM 253 N CYS A 19 -1.803 2.848 -1.997 1.00 0.31 N ATOM 254 CA CYS A 19 -1.780 1.407 -1.792 1.00 0.36 C ATOM 255 C CYS A 19 -0.586 0.773 -2.478 1.00 0.36 C ATOM 256 O CYS A 19 -0.412 0.886 -3.692 1.00 0.58 O ATOM 257 CB CYS A 19 -3.059 0.756 -2.319 1.00 0.50 C ATOM 258 SG CYS A 19 -4.591 1.369 -1.549 1.00 0.70 S ATOM 0 H CYS A 19 -2.399 3.156 -2.766 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.706 1.240 -0.717 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.118 0.919 -3.395 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -2.995 -0.321 -2.163 1.00 0.50 H new ATOM 263 N LYS A 20 0.227 0.110 -1.686 1.00 0.32 N ATOM 264 CA LYS A 20 1.326 -0.687 -2.192 1.00 0.37 C ATOM 265 C LYS A 20 1.168 -2.101 -1.660 1.00 0.28 C ATOM 266 O LYS A 20 0.443 -2.302 -0.683 1.00 0.33 O ATOM 267 CB LYS A 20 2.676 -0.120 -1.744 1.00 0.57 C ATOM 268 CG LYS A 20 2.973 1.281 -2.243 1.00 0.95 C ATOM 269 CD LYS A 20 4.345 1.737 -1.778 1.00 1.22 C ATOM 270 CE LYS A 20 4.456 1.686 -0.265 1.00 1.60 C ATOM 271 NZ LYS A 20 5.818 2.042 0.206 1.00 2.50 N ATOM 0 H LYS A 20 0.146 0.107 -0.669 1.00 0.32 H new ATOM 0 HA LYS A 20 1.305 -0.675 -3.282 1.00 0.37 H new ATOM 0 HB2 LYS A 20 2.710 -0.118 -0.655 1.00 0.57 H new ATOM 0 HB3 LYS A 20 3.467 -0.788 -2.086 1.00 0.57 H new ATOM 0 HG2 LYS A 20 2.927 1.302 -3.332 1.00 0.95 H new ATOM 0 HG3 LYS A 20 2.212 1.971 -1.879 1.00 0.95 H new ATOM 0 HD2 LYS A 20 5.112 1.103 -2.223 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.530 2.754 -2.125 1.00 1.22 H new ATOM 0 HE2 LYS A 20 3.730 2.370 0.175 1.00 1.60 H new ATOM 0 HE3 LYS A 20 4.202 0.685 0.083 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 5.850 1.995 1.244 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 6.509 1.374 -0.192 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 6.051 3.007 -0.104 1.00 2.50 H new ATOM 285 N PRO A 21 1.813 -3.100 -2.284 1.00 0.28 N ATOM 286 CA PRO A 21 1.825 -4.469 -1.760 1.00 0.33 C ATOM 287 C PRO A 21 2.352 -4.509 -0.329 1.00 0.37 C ATOM 288 O PRO A 21 2.878 -3.511 0.179 1.00 0.50 O ATOM 289 CB PRO A 21 2.778 -5.209 -2.710 1.00 0.54 C ATOM 290 CG PRO A 21 2.723 -4.423 -3.972 1.00 0.60 C ATOM 291 CD PRO A 21 2.567 -2.991 -3.546 1.00 0.37 C ATOM 0 HA PRO A 21 0.830 -4.911 -1.720 1.00 0.33 H new ATOM 0 HB2 PRO A 21 3.791 -5.246 -2.308 1.00 0.54 H new ATOM 0 HB3 PRO A 21 2.460 -6.239 -2.869 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.630 -4.561 -4.560 1.00 0.60 H new ATOM 0 HG3 PRO A 21 1.887 -4.740 -4.596 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.532 -2.506 -3.399 1.00 0.37 H new ATOM 0 HD3 PRO A 21 2.026 -2.405 -4.290 1.00 0.37 H new ATOM 299 N THR A 22 2.203 -5.648 0.328 1.00 0.39 N ATOM 300 CA THR A 22 2.773 -5.831 1.653 1.00 0.50 C ATOM 301 C THR A 22 4.298 -5.775 1.581 1.00 0.71 C ATOM 302 O THR A 22 4.985 -5.592 2.590 1.00 0.94 O ATOM 303 CB THR A 22 2.326 -7.162 2.280 1.00 0.59 C ATOM 304 OG1 THR A 22 2.246 -8.177 1.273 1.00 1.00 O ATOM 305 CG2 THR A 22 0.981 -7.011 2.972 1.00 0.67 C ATOM 0 H THR A 22 1.695 -6.456 -0.032 1.00 0.39 H new ATOM 0 HA THR A 22 2.410 -5.022 2.287 1.00 0.50 H new ATOM 0 HB THR A 22 3.065 -7.453 3.026 1.00 0.59 H new ATOM 0 HG1 THR A 22 1.962 -9.021 1.681 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.687 -7.966 3.407 1.00 0.67 H new ATOM 0 HG22 THR A 22 1.059 -6.262 3.760 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.231 -6.697 2.246 1.00 0.67 H new ATOM 313 N PHE A 23 4.803 -5.943 0.368 1.00 0.82 N ATOM 314 CA PHE A 23 6.212 -5.777 0.075 1.00 1.08 C ATOM 315 C PHE A 23 6.390 -4.631 -0.925 1.00 1.23 C ATOM 316 O PHE A 23 5.408 -4.046 -1.377 1.00 1.35 O ATOM 317 CB PHE A 23 6.808 -7.084 -0.464 1.00 1.26 C ATOM 318 CG PHE A 23 5.994 -7.732 -1.549 1.00 1.18 C ATOM 319 CD1 PHE A 23 6.181 -7.381 -2.877 1.00 1.32 C ATOM 320 CD2 PHE A 23 5.030 -8.674 -1.244 1.00 1.11 C ATOM 321 CE1 PHE A 23 5.435 -7.974 -3.878 1.00 1.30 C ATOM 322 CE2 PHE A 23 4.279 -9.269 -2.240 1.00 1.14 C ATOM 323 CZ PHE A 23 4.502 -8.949 -3.556 1.00 1.17 C ATOM 0 H PHE A 23 4.240 -6.200 -0.443 1.00 0.82 H new ATOM 0 HA PHE A 23 6.747 -5.528 0.992 1.00 1.08 H new ATOM 0 HB2 PHE A 23 7.809 -6.883 -0.847 1.00 1.26 H new ATOM 0 HB3 PHE A 23 6.918 -7.787 0.361 1.00 1.26 H new ATOM 0 HD1 PHE A 23 6.919 -6.635 -3.133 1.00 1.32 H new ATOM 0 HD2 PHE A 23 4.861 -8.949 -0.213 1.00 1.11 H new ATOM 0 HE1 PHE A 23 5.578 -7.679 -4.907 1.00 1.30 H new ATOM 0 HE2 PHE A 23 3.515 -9.987 -1.982 1.00 1.14 H new ATOM 0 HZ PHE A 23 3.954 -9.454 -4.337 1.00 1.17 H new ATOM 333 N TYR A 24 7.627 -4.314 -1.275 1.00 1.41 N ATOM 334 CA TYR A 24 7.907 -3.125 -2.082 1.00 1.67 C ATOM 335 C TYR A 24 7.629 -3.336 -3.573 1.00 1.95 C ATOM 336 O TYR A 24 7.342 -2.371 -4.285 1.00 2.08 O ATOM 337 CB TYR A 24 9.370 -2.701 -1.918 1.00 1.59 C ATOM 338 CG TYR A 24 10.314 -3.448 -2.839 1.00 1.84 C ATOM 339 CD1 TYR A 24 10.635 -4.781 -2.604 1.00 2.57 C ATOM 340 CD2 TYR A 24 10.893 -2.814 -3.929 1.00 2.15 C ATOM 341 CE1 TYR A 24 11.511 -5.459 -3.433 1.00 3.34 C ATOM 342 CE2 TYR A 24 11.768 -3.485 -4.760 1.00 2.86 C ATOM 343 CZ TYR A 24 12.016 -4.829 -4.545 1.00 3.41 C ATOM 344 OH TYR A 24 12.945 -5.476 -5.329 1.00 4.32 O ATOM 0 H TYR A 24 8.452 -4.856 -1.017 1.00 1.41 H new ATOM 0 HA TYR A 24 7.235 -2.348 -1.718 1.00 1.67 H new ATOM 0 HB2 TYR A 24 9.455 -1.631 -2.110 1.00 1.59 H new ATOM 0 HB3 TYR A 24 9.675 -2.865 -0.885 1.00 1.59 H new ATOM 0 HD1 TYR A 24 10.194 -5.294 -1.762 1.00 2.57 H new ATOM 0 HD2 TYR A 24 10.656 -1.780 -4.130 1.00 2.15 H new ATOM 0 HE1 TYR A 24 11.796 -6.476 -3.208 1.00 3.34 H new ATOM 0 HE2 TYR A 24 12.255 -2.965 -5.572 1.00 2.86 H new ATOM 0 HH TYR A 24 13.202 -4.897 -6.077 1.00 4.32 H new ATOM 354 N GLN A 25 7.728 -4.590 -4.029 1.00 2.68 N ATOM 355 CA GLN A 25 7.744 -4.906 -5.460 1.00 3.26 C ATOM 356 C GLN A 25 6.594 -4.256 -6.201 1.00 3.08 C ATOM 357 O GLN A 25 5.435 -4.652 -6.071 1.00 3.65 O ATOM 358 CB GLN A 25 7.734 -6.416 -5.695 1.00 4.39 C ATOM 359 CG GLN A 25 9.033 -7.094 -5.304 1.00 5.10 C ATOM 360 CD GLN A 25 9.005 -8.593 -5.538 1.00 6.13 C ATOM 361 OE1 GLN A 25 8.248 -9.024 -6.533 1.00 6.65 O flip ATOM 362 NE2 GLN A 25 9.661 -9.355 -4.831 1.00 6.72 N flip ATOM 0 H GLN A 25 7.799 -5.407 -3.422 1.00 2.68 H new ATOM 0 HA GLN A 25 8.672 -4.496 -5.858 1.00 3.26 H new ATOM 0 HB2 GLN A 25 6.916 -6.859 -5.127 1.00 4.39 H new ATOM 0 HB3 GLN A 25 7.533 -6.611 -6.748 1.00 4.39 H new ATOM 0 HG2 GLN A 25 9.852 -6.657 -5.875 1.00 5.10 H new ATOM 0 HG3 GLN A 25 9.238 -6.899 -4.251 1.00 5.10 H new ATOM 0 HE21 GLN A 25 10.233 -8.982 -4.073 1.00 6.72 H new ATOM 0 HE22 GLN A 25 9.634 -10.360 -5.002 1.00 6.72 H new ATOM 371 N LEU A 26 6.944 -3.252 -6.979 1.00 2.72 N ATOM 372 CA LEU A 26 5.973 -2.495 -7.726 1.00 2.83 C ATOM 373 C LEU A 26 5.693 -3.145 -9.078 1.00 3.33 C ATOM 374 O LEU A 26 6.574 -3.764 -9.677 1.00 3.57 O ATOM 375 CB LEU A 26 6.441 -1.043 -7.890 1.00 2.98 C ATOM 376 CG LEU A 26 7.940 -0.837 -8.171 1.00 3.33 C ATOM 377 CD1 LEU A 26 8.304 -1.215 -9.594 1.00 3.90 C ATOM 378 CD2 LEU A 26 8.327 0.604 -7.900 1.00 3.89 C ATOM 0 H LEU A 26 7.907 -2.942 -7.108 1.00 2.72 H new ATOM 0 HA LEU A 26 5.037 -2.489 -7.168 1.00 2.83 H new ATOM 0 HB2 LEU A 26 5.875 -0.591 -8.705 1.00 2.98 H new ATOM 0 HB3 LEU A 26 6.185 -0.496 -6.982 1.00 2.98 H new ATOM 0 HG LEU A 26 8.495 -1.495 -7.502 1.00 3.33 H new ATOM 0 HD11 LEU A 26 9.371 -1.055 -9.751 1.00 3.90 H new ATOM 0 HD12 LEU A 26 8.066 -2.265 -9.764 1.00 3.90 H new ATOM 0 HD13 LEU A 26 7.738 -0.597 -10.291 1.00 3.90 H new ATOM 0 HD21 LEU A 26 9.390 0.739 -8.102 1.00 3.89 H new ATOM 0 HD22 LEU A 26 7.748 1.264 -8.546 1.00 3.89 H new ATOM 0 HD23 LEU A 26 8.122 0.846 -6.857 1.00 3.89 H new ATOM 390 N ILE A 27 4.462 -3.021 -9.540 1.00 3.98 N ATOM 391 CA ILE A 27 4.074 -3.559 -10.834 1.00 4.73 C ATOM 392 C ILE A 27 3.748 -2.416 -11.789 1.00 4.88 C ATOM 393 O ILE A 27 4.286 -2.335 -12.894 1.00 5.15 O ATOM 394 CB ILE A 27 2.854 -4.498 -10.715 1.00 5.72 C ATOM 395 CG1 ILE A 27 3.163 -5.647 -9.741 1.00 5.95 C ATOM 396 CG2 ILE A 27 2.465 -5.044 -12.085 1.00 6.48 C ATOM 397 CD1 ILE A 27 2.011 -6.610 -9.537 1.00 6.81 C ATOM 0 H ILE A 27 3.710 -2.550 -9.037 1.00 3.98 H new ATOM 0 HA ILE A 27 4.911 -4.140 -11.221 1.00 4.73 H new ATOM 0 HB ILE A 27 2.011 -3.929 -10.323 1.00 5.72 H new ATOM 0 HG12 ILE A 27 4.025 -6.202 -10.112 1.00 5.95 H new ATOM 0 HG13 ILE A 27 3.446 -5.226 -8.776 1.00 5.95 H new ATOM 0 HG21 ILE A 27 1.604 -5.704 -11.982 1.00 6.48 H new ATOM 0 HG22 ILE A 27 2.212 -4.217 -12.748 1.00 6.48 H new ATOM 0 HG23 ILE A 27 3.302 -5.602 -12.505 1.00 6.48 H new ATOM 0 HD11 ILE A 27 2.309 -7.391 -8.837 1.00 6.81 H new ATOM 0 HD12 ILE A 27 1.153 -6.071 -9.136 1.00 6.81 H new ATOM 0 HD13 ILE A 27 1.741 -7.062 -10.491 1.00 6.81 H new ATOM 409 N THR A 28 2.874 -1.528 -11.350 1.00 5.10 N ATOM 410 CA THR A 28 2.506 -0.371 -12.134 1.00 5.52 C ATOM 411 C THR A 28 3.108 0.888 -11.514 1.00 5.88 C ATOM 412 O THR A 28 4.136 1.375 -12.029 1.00 6.04 O ATOM 413 CB THR A 28 0.977 -0.222 -12.224 1.00 6.36 C ATOM 414 OG1 THR A 28 0.395 -1.468 -12.639 1.00 6.83 O ATOM 415 CG2 THR A 28 0.595 0.872 -13.209 1.00 6.76 C ATOM 416 OXT THR A 28 2.565 1.357 -10.495 1.00 6.36 O ATOM 0 H THR A 28 2.405 -1.591 -10.447 1.00 5.10 H new ATOM 0 HA THR A 28 2.897 -0.508 -13.142 1.00 5.52 H new ATOM 0 HB THR A 28 0.599 0.053 -11.239 1.00 6.36 H new ATOM 0 HG1 THR A 28 -0.579 -1.372 -12.694 1.00 6.83 H new ATOM 0 HG21 THR A 28 -0.491 0.958 -13.255 1.00 6.76 H new ATOM 0 HG22 THR A 28 1.020 1.821 -12.882 1.00 6.76 H new ATOM 0 HG23 THR A 28 0.981 0.623 -14.197 1.00 6.76 H new TER 424 THR A 28