USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 160 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+ -175:sc= 0 (180deg=-0.0231) USER MOD Single : A 2 ASN : amide:sc= -0.466 K(o=-0.47,f=-3.5!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -61:sc= 0.399 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 47:sc= 0.391 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.594 -1.970 9.527 1.00 11.60 N ATOM 2 CA GLU A 1 -0.735 -2.610 9.674 1.00 11.12 C ATOM 3 C GLU A 1 -1.828 -1.738 9.053 1.00 10.17 C ATOM 4 O GLU A 1 -2.685 -2.229 8.317 1.00 9.99 O ATOM 5 CB GLU A 1 -1.043 -2.855 11.153 1.00 11.49 C ATOM 6 CG GLU A 1 -2.260 -3.739 11.388 1.00 12.20 C ATOM 7 CD GLU A 1 -2.035 -5.175 10.957 1.00 12.80 C ATOM 8 OE1 GLU A 1 -1.728 -5.401 9.767 1.00 13.04 O ATOM 9 OE2 GLU A 1 -2.156 -6.086 11.803 1.00 13.17 O ATOM 0 H1 GLU A 1 1.331 -2.615 9.878 1.00 11.60 H new ATOM 0 H2 GLU A 1 0.768 -1.759 8.524 1.00 11.60 H new ATOM 0 H3 GLU A 1 0.617 -1.087 10.076 1.00 11.60 H new ATOM 0 HA GLU A 1 -0.713 -3.566 9.150 1.00 11.12 H new ATOM 0 HB2 GLU A 1 -0.175 -3.315 11.624 1.00 11.49 H new ATOM 0 HB3 GLU A 1 -1.202 -1.896 11.645 1.00 11.49 H new ATOM 0 HG2 GLU A 1 -2.519 -3.719 12.447 1.00 12.20 H new ATOM 0 HG3 GLU A 1 -3.111 -3.330 10.843 1.00 12.20 H new ATOM 18 N ASN A 2 -1.786 -0.441 9.342 1.00 9.79 N ATOM 19 CA ASN A 2 -2.808 0.489 8.868 1.00 9.09 C ATOM 20 C ASN A 2 -2.177 1.577 8.004 1.00 8.28 C ATOM 21 O ASN A 2 -2.290 1.559 6.780 1.00 8.23 O ATOM 22 CB ASN A 2 -3.533 1.114 10.071 1.00 9.48 C ATOM 23 CG ASN A 2 -4.735 1.967 9.689 1.00 9.96 C ATOM 24 OD1 ASN A 2 -4.786 2.571 8.617 1.00 10.30 O ATOM 25 ND2 ASN A 2 -5.705 2.022 10.583 1.00 10.22 N ATOM 0 H ASN A 2 -1.053 -0.008 9.904 1.00 9.79 H new ATOM 0 HA ASN A 2 -3.530 -0.055 8.259 1.00 9.09 H new ATOM 0 HB2 ASN A 2 -3.862 0.318 10.739 1.00 9.48 H new ATOM 0 HB3 ASN A 2 -2.827 1.728 10.630 1.00 9.48 H new ATOM 0 HD21 ASN A 2 -6.538 2.581 10.398 1.00 10.22 H new ATOM 0 HD22 ASN A 2 -5.621 1.506 11.459 1.00 10.22 H new ATOM 32 N PHE A 3 -1.488 2.504 8.652 1.00 7.89 N ATOM 33 CA PHE A 3 -0.918 3.655 7.963 1.00 7.36 C ATOM 34 C PHE A 3 0.410 3.298 7.295 1.00 6.81 C ATOM 35 O PHE A 3 0.820 3.936 6.326 1.00 6.66 O ATOM 36 CB PHE A 3 -0.727 4.808 8.958 1.00 7.75 C ATOM 37 CG PHE A 3 -0.126 6.049 8.352 1.00 7.91 C ATOM 38 CD1 PHE A 3 -0.931 6.996 7.738 1.00 8.01 C ATOM 39 CD2 PHE A 3 1.241 6.275 8.407 1.00 8.28 C ATOM 40 CE1 PHE A 3 -0.384 8.136 7.181 1.00 8.52 C ATOM 41 CE2 PHE A 3 1.791 7.413 7.851 1.00 8.77 C ATOM 42 CZ PHE A 3 0.978 8.345 7.241 1.00 8.91 C ATOM 0 H PHE A 3 -1.309 2.483 9.656 1.00 7.89 H new ATOM 0 HA PHE A 3 -1.608 3.967 7.179 1.00 7.36 H new ATOM 0 HB2 PHE A 3 -1.693 5.061 9.395 1.00 7.75 H new ATOM 0 HB3 PHE A 3 -0.088 4.468 9.773 1.00 7.75 H new ATOM 0 HD1 PHE A 3 -1.999 6.841 7.695 1.00 8.01 H new ATOM 0 HD2 PHE A 3 1.883 5.553 8.890 1.00 8.28 H new ATOM 0 HE1 PHE A 3 -1.022 8.862 6.699 1.00 8.52 H new ATOM 0 HE2 PHE A 3 2.858 7.573 7.894 1.00 8.77 H new ATOM 0 HZ PHE A 3 1.407 9.238 6.811 1.00 8.91 H new ATOM 52 N SER A 4 1.063 2.262 7.796 1.00 6.81 N ATOM 53 CA SER A 4 2.405 1.915 7.342 1.00 6.63 C ATOM 54 C SER A 4 2.387 1.085 6.059 1.00 5.79 C ATOM 55 O SER A 4 3.424 0.593 5.619 1.00 6.10 O ATOM 56 CB SER A 4 3.130 1.145 8.441 1.00 7.34 C ATOM 57 OG SER A 4 2.947 1.773 9.701 1.00 7.79 O ATOM 0 H SER A 4 0.688 1.645 8.517 1.00 6.81 H new ATOM 0 HA SER A 4 2.929 2.845 7.121 1.00 6.63 H new ATOM 0 HB2 SER A 4 2.756 0.122 8.482 1.00 7.34 H new ATOM 0 HB3 SER A 4 4.194 1.087 8.210 1.00 7.34 H new ATOM 0 HG SER A 4 3.418 1.263 10.392 1.00 7.79 H new ATOM 63 N GLY A 5 1.219 0.920 5.456 1.00 5.02 N ATOM 64 CA GLY A 5 1.145 0.138 4.244 1.00 4.49 C ATOM 65 C GLY A 5 -0.230 0.151 3.618 1.00 3.66 C ATOM 66 O GLY A 5 -1.231 0.315 4.307 1.00 3.88 O ATOM 0 H GLY A 5 0.333 1.309 5.780 1.00 5.02 H new ATOM 0 HA2 GLY A 5 1.869 0.522 3.525 1.00 4.49 H new ATOM 0 HA3 GLY A 5 1.429 -0.891 4.464 1.00 4.49 H new ATOM 70 N GLY A 6 -0.264 -0.026 2.306 1.00 3.16 N ATOM 71 CA GLY A 6 -1.515 -0.126 1.580 1.00 2.80 C ATOM 72 C GLY A 6 -1.368 -1.097 0.437 1.00 2.11 C ATOM 73 O GLY A 6 -1.899 -0.892 -0.652 1.00 2.32 O ATOM 0 H GLY A 6 0.568 -0.103 1.721 1.00 3.16 H new ATOM 0 HA2 GLY A 6 -2.309 -0.457 2.250 1.00 2.80 H new ATOM 0 HA3 GLY A 6 -1.805 0.854 1.201 1.00 2.80 H new ATOM 77 N CYS A 7 -0.618 -2.153 0.705 1.00 1.51 N ATOM 78 CA CYS A 7 -0.224 -3.120 -0.306 1.00 0.90 C ATOM 79 C CYS A 7 0.189 -4.430 0.370 1.00 0.62 C ATOM 80 O CYS A 7 -0.232 -4.700 1.498 1.00 0.62 O ATOM 81 CB CYS A 7 0.921 -2.530 -1.149 1.00 0.59 C ATOM 82 SG CYS A 7 1.918 -1.266 -0.275 1.00 1.06 S ATOM 0 H CYS A 7 -0.263 -2.365 1.637 1.00 1.51 H new ATOM 0 HA CYS A 7 -1.060 -3.337 -0.970 1.00 0.90 H new ATOM 0 HB2 CYS A 7 1.578 -3.339 -1.467 1.00 0.59 H new ATOM 0 HB3 CYS A 7 0.502 -2.086 -2.052 1.00 0.59 H new ATOM 87 N VAL A 8 0.989 -5.249 -0.315 1.00 0.55 N ATOM 88 CA VAL A 8 1.444 -6.529 0.236 1.00 0.45 C ATOM 89 C VAL A 8 2.285 -6.307 1.498 1.00 0.31 C ATOM 90 O VAL A 8 2.792 -5.210 1.724 1.00 0.30 O ATOM 91 CB VAL A 8 2.280 -7.323 -0.803 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.482 -8.769 -0.368 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.633 -7.265 -2.179 1.00 0.76 C ATOM 0 H VAL A 8 1.336 -5.049 -1.253 1.00 0.55 H new ATOM 0 HA VAL A 8 0.556 -7.108 0.490 1.00 0.45 H new ATOM 0 HB VAL A 8 3.261 -6.852 -0.863 1.00 0.65 H new ATOM 0 HG11 VAL A 8 3.071 -9.296 -1.119 1.00 0.82 H new ATOM 0 HG12 VAL A 8 3.007 -8.792 0.587 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.513 -9.256 -0.261 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.238 -7.829 -2.889 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.634 -7.697 -2.130 1.00 0.76 H new ATOM 0 HG23 VAL A 8 1.564 -6.227 -2.505 1.00 0.76 H new ATOM 103 N ALA A 9 2.423 -7.351 2.311 1.00 0.32 N ATOM 104 CA ALA A 9 3.189 -7.276 3.556 1.00 0.34 C ATOM 105 C ALA A 9 4.638 -6.845 3.309 1.00 0.30 C ATOM 106 O ALA A 9 5.241 -6.156 4.131 1.00 0.36 O ATOM 107 CB ALA A 9 3.157 -8.621 4.270 1.00 0.48 C ATOM 0 H ALA A 9 2.012 -8.267 2.129 1.00 0.32 H new ATOM 0 HA ALA A 9 2.723 -6.518 4.186 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.730 -8.556 5.195 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.125 -8.886 4.500 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.593 -9.385 3.627 1.00 0.48 H new ATOM 113 N GLY A 10 5.189 -7.247 2.167 1.00 0.27 N ATOM 114 CA GLY A 10 6.546 -6.857 1.812 1.00 0.28 C ATOM 115 C GLY A 10 6.585 -5.538 1.069 1.00 0.19 C ATOM 116 O GLY A 10 7.493 -5.283 0.272 1.00 0.24 O ATOM 0 H GLY A 10 4.721 -7.837 1.479 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.149 -6.781 2.717 1.00 0.28 H new ATOM 0 HA3 GLY A 10 6.996 -7.634 1.194 1.00 0.28 H new ATOM 120 N TYR A 11 5.575 -4.718 1.323 1.00 0.12 N ATOM 121 CA TYR A 11 5.467 -3.397 0.735 1.00 0.14 C ATOM 122 C TYR A 11 4.992 -2.396 1.781 1.00 0.20 C ATOM 123 O TYR A 11 3.800 -2.290 2.069 1.00 0.33 O ATOM 124 CB TYR A 11 4.504 -3.412 -0.451 1.00 0.21 C ATOM 125 CG TYR A 11 5.089 -3.995 -1.720 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.950 -3.247 -2.514 1.00 0.27 C ATOM 127 CD2 TYR A 11 4.759 -5.276 -2.141 1.00 0.39 C ATOM 128 CE1 TYR A 11 6.473 -3.761 -3.682 1.00 0.34 C ATOM 129 CE2 TYR A 11 5.284 -5.803 -3.305 1.00 0.48 C ATOM 130 CZ TYR A 11 6.134 -5.039 -4.079 1.00 0.43 C ATOM 131 OH TYR A 11 6.644 -5.559 -5.251 1.00 0.53 O ATOM 0 H TYR A 11 4.804 -4.955 1.947 1.00 0.12 H new ATOM 0 HA TYR A 11 6.452 -3.097 0.377 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.617 -3.984 -0.177 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.176 -2.392 -0.651 1.00 0.21 H new ATOM 0 HD1 TYR A 11 6.214 -2.245 -2.211 1.00 0.27 H new ATOM 0 HD2 TYR A 11 4.080 -5.871 -1.548 1.00 0.39 H new ATOM 0 HE1 TYR A 11 7.145 -3.166 -4.283 1.00 0.34 H new ATOM 0 HE2 TYR A 11 5.031 -6.808 -3.608 1.00 0.48 H new ATOM 0 HH TYR A 11 6.305 -6.470 -5.380 1.00 0.53 H new ATOM 141 N MET A 12 5.933 -1.678 2.363 1.00 0.22 N ATOM 142 CA MET A 12 5.624 -0.707 3.405 1.00 0.32 C ATOM 143 C MET A 12 5.421 0.678 2.796 1.00 0.29 C ATOM 144 O MET A 12 6.368 1.286 2.304 1.00 0.31 O ATOM 145 CB MET A 12 6.749 -0.677 4.441 1.00 0.44 C ATOM 146 CG MET A 12 7.029 -2.030 5.079 1.00 0.53 C ATOM 147 SD MET A 12 8.397 -1.976 6.255 1.00 1.55 S ATOM 148 CE MET A 12 8.463 -3.692 6.771 1.00 2.14 C ATOM 0 H MET A 12 6.924 -1.747 2.133 1.00 0.22 H new ATOM 0 HA MET A 12 4.699 -1.003 3.901 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.660 -0.314 3.965 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.492 0.037 5.223 1.00 0.44 H new ATOM 0 HG2 MET A 12 6.131 -2.380 5.588 1.00 0.53 H new ATOM 0 HG3 MET A 12 7.255 -2.756 4.298 1.00 0.53 H new ATOM 0 HE1 MET A 12 9.262 -3.822 7.501 1.00 2.14 H new ATOM 0 HE2 MET A 12 7.511 -3.973 7.221 1.00 2.14 H new ATOM 0 HE3 MET A 12 8.656 -4.325 5.905 1.00 2.14 H new ATOM 158 N ARG A 13 4.194 1.178 2.817 1.00 0.32 N ATOM 159 CA ARG A 13 3.884 2.436 2.145 1.00 0.29 C ATOM 160 C ARG A 13 4.643 3.593 2.775 1.00 0.23 C ATOM 161 O ARG A 13 4.615 3.785 3.991 1.00 0.38 O ATOM 162 CB ARG A 13 2.390 2.738 2.184 1.00 0.38 C ATOM 163 CG ARG A 13 2.008 3.987 1.409 1.00 1.17 C ATOM 164 CD ARG A 13 0.564 4.374 1.661 1.00 0.93 C ATOM 165 NE ARG A 13 0.322 4.703 3.068 1.00 1.09 N ATOM 166 CZ ARG A 13 -0.869 5.068 3.549 1.00 1.44 C ATOM 167 NH1 ARG A 13 -1.912 5.170 2.735 1.00 1.58 N ATOM 168 NH2 ARG A 13 -1.011 5.336 4.839 1.00 1.90 N ATOM 0 H ARG A 13 3.402 0.739 3.287 1.00 0.32 H new ATOM 0 HA ARG A 13 4.194 2.324 1.106 1.00 0.29 H new ATOM 0 HB2 ARG A 13 1.844 1.886 1.779 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.077 2.853 3.222 1.00 0.38 H new ATOM 0 HG2 ARG A 13 2.662 4.810 1.697 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.160 3.816 0.343 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.304 5.230 1.039 1.00 0.93 H new ATOM 0 HD3 ARG A 13 -0.089 3.553 1.363 1.00 0.93 H new ATOM 0 HE ARG A 13 1.107 4.650 3.717 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.804 4.969 1.741 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -2.821 5.449 3.104 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -0.210 5.264 5.466 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -1.921 5.615 5.205 1.00 1.90 H new ATOM 182 N THR A 14 5.318 4.349 1.937 1.00 0.19 N ATOM 183 CA THR A 14 6.062 5.507 2.383 1.00 0.21 C ATOM 184 C THR A 14 5.206 6.765 2.247 1.00 0.19 C ATOM 185 O THR A 14 4.137 6.723 1.639 1.00 0.17 O ATOM 186 CB THR A 14 7.350 5.667 1.557 1.00 0.34 C ATOM 187 OG1 THR A 14 7.028 5.689 0.158 1.00 0.40 O ATOM 188 CG2 THR A 14 8.311 4.524 1.840 1.00 0.42 C ATOM 0 H THR A 14 5.367 4.180 0.932 1.00 0.19 H new ATOM 0 HA THR A 14 6.328 5.364 3.430 1.00 0.21 H new ATOM 0 HB THR A 14 7.829 6.605 1.837 1.00 0.34 H new ATOM 0 HG1 THR A 14 6.608 4.840 -0.094 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.216 4.654 1.247 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.569 4.519 2.899 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.838 3.578 1.577 1.00 0.42 H new ATOM 196 N PRO A 15 5.641 7.884 2.849 1.00 0.31 N ATOM 197 CA PRO A 15 5.015 9.202 2.650 1.00 0.40 C ATOM 198 C PRO A 15 4.889 9.595 1.170 1.00 0.39 C ATOM 199 O PRO A 15 4.090 10.467 0.818 1.00 0.52 O ATOM 200 CB PRO A 15 5.969 10.154 3.374 1.00 0.57 C ATOM 201 CG PRO A 15 6.612 9.315 4.426 1.00 0.67 C ATOM 202 CD PRO A 15 6.719 7.930 3.850 1.00 0.41 C ATOM 0 HA PRO A 15 3.992 9.220 3.026 1.00 0.40 H new ATOM 0 HB2 PRO A 15 6.710 10.569 2.690 1.00 0.57 H new ATOM 0 HB3 PRO A 15 5.432 10.996 3.812 1.00 0.57 H new ATOM 0 HG2 PRO A 15 7.596 9.705 4.688 1.00 0.67 H new ATOM 0 HG3 PRO A 15 6.017 9.312 5.339 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.695 7.760 3.395 1.00 0.41 H new ATOM 0 HD3 PRO A 15 6.587 7.166 4.616 1.00 0.41 H new ATOM 210 N ASP A 16 5.668 8.937 0.314 1.00 0.33 N ATOM 211 CA ASP A 16 5.605 9.172 -1.131 1.00 0.41 C ATOM 212 C ASP A 16 4.408 8.455 -1.737 1.00 0.35 C ATOM 213 O ASP A 16 4.044 8.687 -2.886 1.00 0.57 O ATOM 214 CB ASP A 16 6.877 8.677 -1.825 1.00 0.50 C ATOM 215 CG ASP A 16 8.081 9.549 -1.544 1.00 1.22 C ATOM 216 OD1 ASP A 16 8.743 9.353 -0.506 1.00 1.95 O ATOM 217 OD2 ASP A 16 8.381 10.429 -2.375 1.00 1.45 O ATOM 0 H ASP A 16 6.352 8.235 0.595 1.00 0.33 H new ATOM 0 HA ASP A 16 5.507 10.247 -1.282 1.00 0.41 H new ATOM 0 HB2 ASP A 16 7.089 7.659 -1.500 1.00 0.50 H new ATOM 0 HB3 ASP A 16 6.706 8.639 -2.901 1.00 0.50 H new ATOM 222 N GLY A 17 3.812 7.569 -0.953 1.00 0.21 N ATOM 223 CA GLY A 17 2.695 6.775 -1.423 1.00 0.27 C ATOM 224 C GLY A 17 3.150 5.509 -2.107 1.00 0.27 C ATOM 225 O GLY A 17 2.349 4.617 -2.388 1.00 0.51 O ATOM 0 H GLY A 17 4.086 7.384 0.012 1.00 0.21 H new ATOM 0 HA2 GLY A 17 2.051 6.521 -0.581 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.096 7.366 -2.116 1.00 0.27 H new ATOM 229 N ARG A 18 4.442 5.429 -2.360 1.00 0.24 N ATOM 230 CA ARG A 18 5.035 4.249 -2.962 1.00 0.33 C ATOM 231 C ARG A 18 5.210 3.178 -1.898 1.00 0.33 C ATOM 232 O ARG A 18 5.431 3.492 -0.726 1.00 0.51 O ATOM 233 CB ARG A 18 6.390 4.600 -3.583 1.00 0.47 C ATOM 234 CG ARG A 18 7.030 3.454 -4.352 1.00 0.68 C ATOM 235 CD ARG A 18 8.460 3.774 -4.744 1.00 0.91 C ATOM 236 NE ARG A 18 8.555 5.001 -5.528 1.00 1.56 N ATOM 237 CZ ARG A 18 9.701 5.493 -5.986 1.00 2.33 C ATOM 238 NH1 ARG A 18 10.835 4.845 -5.763 1.00 2.70 N ATOM 239 NH2 ARG A 18 9.704 6.619 -6.677 1.00 3.05 N ATOM 0 H ARG A 18 5.107 6.175 -2.156 1.00 0.24 H new ATOM 0 HA ARG A 18 4.379 3.875 -3.748 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.262 5.449 -4.255 1.00 0.47 H new ATOM 0 HB3 ARG A 18 7.070 4.919 -2.793 1.00 0.47 H new ATOM 0 HG2 ARG A 18 7.013 2.551 -3.742 1.00 0.68 H new ATOM 0 HG3 ARG A 18 6.445 3.244 -5.247 1.00 0.68 H new ATOM 0 HD2 ARG A 18 9.068 3.871 -3.845 1.00 0.91 H new ATOM 0 HD3 ARG A 18 8.872 2.945 -5.319 1.00 0.91 H new ATOM 0 HE ARG A 18 7.695 5.509 -5.736 1.00 1.56 H new ATOM 0 HH11 ARG A 18 10.828 3.969 -5.240 1.00 2.70 H new ATOM 0 HH12 ARG A 18 11.715 5.222 -6.114 1.00 2.70 H new ATOM 0 HH21 ARG A 18 8.828 7.109 -6.858 1.00 3.05 H new ATOM 0 HH22 ARG A 18 10.583 6.999 -7.030 1.00 3.05 H new ATOM 253 N CYS A 19 5.115 1.920 -2.288 1.00 0.25 N ATOM 254 CA CYS A 19 5.268 0.840 -1.350 1.00 0.29 C ATOM 255 C CYS A 19 6.734 0.457 -1.272 1.00 0.25 C ATOM 256 O CYS A 19 7.385 0.281 -2.302 1.00 0.26 O ATOM 257 CB CYS A 19 4.411 -0.356 -1.771 1.00 0.39 C ATOM 258 SG CYS A 19 2.609 -0.047 -1.748 1.00 0.60 S ATOM 0 H CYS A 19 4.933 1.628 -3.248 1.00 0.25 H new ATOM 0 HA CYS A 19 4.930 1.159 -0.364 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.702 -0.658 -2.777 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.631 -1.194 -1.110 1.00 0.39 H new ATOM 263 N LYS A 20 7.255 0.364 -0.056 1.00 0.24 N ATOM 264 CA LYS A 20 8.639 -0.021 0.162 1.00 0.24 C ATOM 265 C LYS A 20 8.769 -1.520 -0.008 1.00 0.19 C ATOM 266 O LYS A 20 8.305 -2.295 0.828 1.00 0.16 O ATOM 267 CB LYS A 20 9.113 0.390 1.565 1.00 0.29 C ATOM 268 CG LYS A 20 10.437 -0.242 1.982 1.00 0.35 C ATOM 269 CD LYS A 20 11.601 0.273 1.145 1.00 0.47 C ATOM 270 CE LYS A 20 12.865 -0.538 1.399 1.00 0.60 C ATOM 271 NZ LYS A 20 14.059 0.054 0.731 1.00 1.38 N ATOM 0 H LYS A 20 6.733 0.552 0.800 1.00 0.24 H new ATOM 0 HA LYS A 20 9.265 0.492 -0.568 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.213 1.475 1.600 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.347 0.117 2.291 1.00 0.29 H new ATOM 0 HG2 LYS A 20 10.625 -0.030 3.035 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.369 -1.325 1.882 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.341 0.224 0.088 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.785 1.321 1.380 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.045 -0.600 2.472 1.00 0.60 H new ATOM 0 HE3 LYS A 20 12.719 -1.557 1.041 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.895 -0.531 0.932 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 13.900 0.090 -0.296 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 14.216 1.017 1.091 1.00 1.38 H new ATOM 285 N PRO A 21 9.381 -1.947 -1.107 1.00 0.22 N ATOM 286 CA PRO A 21 9.496 -3.351 -1.429 1.00 0.26 C ATOM 287 C PRO A 21 10.641 -3.987 -0.654 1.00 0.33 C ATOM 288 O PRO A 21 11.666 -3.347 -0.405 1.00 0.59 O ATOM 289 CB PRO A 21 9.749 -3.306 -2.932 1.00 0.37 C ATOM 290 CG PRO A 21 10.576 -2.087 -3.119 1.00 0.41 C ATOM 291 CD PRO A 21 10.046 -1.095 -2.115 1.00 0.30 C ATOM 0 HA PRO A 21 8.627 -3.955 -1.166 1.00 0.26 H new ATOM 0 HB2 PRO A 21 10.270 -4.199 -3.276 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.816 -3.246 -3.492 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.632 -2.297 -2.947 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.489 -1.704 -4.136 1.00 0.41 H new ATOM 0 HD2 PRO A 21 10.848 -0.503 -1.674 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.347 -0.395 -2.573 1.00 0.30 H new ATOM 299 N THR A 22 10.460 -5.224 -0.244 1.00 0.36 N ATOM 300 CA THR A 22 11.445 -5.872 0.604 1.00 0.50 C ATOM 301 C THR A 22 12.547 -6.538 -0.216 1.00 0.86 C ATOM 302 O THR A 22 12.420 -7.688 -0.639 1.00 1.19 O ATOM 303 CB THR A 22 10.776 -6.907 1.523 1.00 0.91 C ATOM 304 OG1 THR A 22 9.982 -7.808 0.739 1.00 1.80 O ATOM 305 CG2 THR A 22 9.897 -6.219 2.560 1.00 0.56 C ATOM 0 H THR A 22 9.650 -5.798 -0.479 1.00 0.36 H new ATOM 0 HA THR A 22 11.903 -5.096 1.216 1.00 0.50 H new ATOM 0 HB THR A 22 11.556 -7.464 2.043 1.00 0.91 H new ATOM 0 HG1 THR A 22 10.502 -8.115 -0.033 1.00 1.80 H new ATOM 0 HG21 THR A 22 9.433 -6.970 3.200 1.00 0.56 H new ATOM 0 HG22 THR A 22 10.507 -5.551 3.168 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.121 -5.643 2.055 1.00 0.56 H new ATOM 313 N PHE A 23 13.609 -5.779 -0.468 1.00 1.57 N ATOM 314 CA PHE A 23 14.795 -6.290 -1.135 1.00 2.18 C ATOM 315 C PHE A 23 16.023 -5.999 -0.273 1.00 3.06 C ATOM 316 O PHE A 23 16.768 -6.942 0.049 1.00 3.81 O ATOM 317 CB PHE A 23 14.950 -5.686 -2.547 1.00 2.18 C ATOM 318 CG PHE A 23 15.121 -4.189 -2.579 1.00 2.03 C ATOM 319 CD1 PHE A 23 14.025 -3.345 -2.474 1.00 2.51 C ATOM 320 CD2 PHE A 23 16.378 -3.627 -2.734 1.00 2.26 C ATOM 321 CE1 PHE A 23 14.184 -1.972 -2.507 1.00 3.04 C ATOM 322 CE2 PHE A 23 16.541 -2.254 -2.766 1.00 2.73 C ATOM 323 CZ PHE A 23 15.443 -1.425 -2.658 1.00 3.07 C ATOM 324 OXT PHE A 23 16.195 -4.829 0.139 1.00 3.39 O ATOM 0 H PHE A 23 13.669 -4.793 -0.214 1.00 1.57 H new ATOM 0 HA PHE A 23 14.693 -7.368 -1.260 1.00 2.18 H new ATOM 0 HB2 PHE A 23 15.811 -6.146 -3.031 1.00 2.18 H new ATOM 0 HB3 PHE A 23 14.073 -5.950 -3.138 1.00 2.18 H new ATOM 0 HD1 PHE A 23 13.036 -3.765 -2.365 1.00 2.51 H new ATOM 0 HD2 PHE A 23 17.241 -4.269 -2.831 1.00 2.26 H new ATOM 0 HE1 PHE A 23 13.323 -1.327 -2.415 1.00 3.04 H new ATOM 0 HE2 PHE A 23 17.528 -1.830 -2.876 1.00 2.73 H new ATOM 0 HZ PHE A 23 15.568 -0.353 -2.691 1.00 3.07 H new TER 334 PHE A 23