USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 164 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0022 K(o=-0.0022,f=-0.85) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -121:sc= -1.45 (180deg=-1.82) USER MOD Single : A 14 THR OG1 : rot 170:sc= 0.699 USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.0542 (180deg=-0.414) USER MOD Single : A 22 THR OG1 : rot -24:sc= 0.714 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.000 8.162 10.579 1.00 7.99 N ATOM 2 CA GLU A 1 -8.153 8.950 9.660 1.00 7.84 C ATOM 3 C GLU A 1 -8.054 8.270 8.298 1.00 7.02 C ATOM 4 O GLU A 1 -8.721 8.668 7.344 1.00 7.04 O ATOM 5 CB GLU A 1 -6.760 9.133 10.254 1.00 8.47 C ATOM 6 CG GLU A 1 -5.809 9.920 9.370 1.00 8.83 C ATOM 7 CD GLU A 1 -4.428 10.017 9.971 1.00 9.37 C ATOM 8 OE1 GLU A 1 -3.708 8.998 9.988 1.00 9.68 O ATOM 9 OE2 GLU A 1 -4.056 11.110 10.435 1.00 9.69 O ATOM 0 H1 GLU A 1 -9.054 8.643 11.500 1.00 7.99 H new ATOM 0 H2 GLU A 1 -9.956 8.072 10.179 1.00 7.99 H new ATOM 0 H3 GLU A 1 -8.587 7.216 10.706 1.00 7.99 H new ATOM 0 HA GLU A 1 -8.614 9.928 9.525 1.00 7.84 H new ATOM 0 HB2 GLU A 1 -6.850 9.640 11.215 1.00 8.47 H new ATOM 0 HB3 GLU A 1 -6.328 8.152 10.451 1.00 8.47 H new ATOM 0 HG2 GLU A 1 -5.746 9.444 8.391 1.00 8.83 H new ATOM 0 HG3 GLU A 1 -6.207 10.922 9.212 1.00 8.83 H new ATOM 18 N ASN A 2 -7.235 7.224 8.221 1.00 6.60 N ATOM 19 CA ASN A 2 -6.989 6.531 6.964 1.00 6.12 C ATOM 20 C ASN A 2 -7.892 5.321 6.820 1.00 5.40 C ATOM 21 O ASN A 2 -7.838 4.394 7.632 1.00 5.43 O ATOM 22 CB ASN A 2 -5.523 6.092 6.866 1.00 6.69 C ATOM 23 CG ASN A 2 -4.568 7.254 6.671 1.00 7.19 C ATOM 24 OD1 ASN A 2 -4.906 8.245 6.029 1.00 7.33 O ATOM 25 ND2 ASN A 2 -3.369 7.144 7.224 1.00 7.77 N ATOM 0 H ASN A 2 -6.730 6.838 9.019 1.00 6.60 H new ATOM 0 HA ASN A 2 -7.209 7.229 6.156 1.00 6.12 H new ATOM 0 HB2 ASN A 2 -5.250 5.553 7.773 1.00 6.69 H new ATOM 0 HB3 ASN A 2 -5.413 5.395 6.035 1.00 6.69 H new ATOM 0 HD21 ASN A 2 -2.690 7.898 7.124 1.00 7.77 H new ATOM 0 HD22 ASN A 2 -3.125 6.305 7.750 1.00 7.77 H new ATOM 32 N PHE A 3 -8.717 5.330 5.789 1.00 5.12 N ATOM 33 CA PHE A 3 -9.573 4.195 5.498 1.00 4.84 C ATOM 34 C PHE A 3 -8.809 3.209 4.632 1.00 4.30 C ATOM 35 O PHE A 3 -8.873 1.997 4.833 1.00 4.34 O ATOM 36 CB PHE A 3 -10.849 4.646 4.787 1.00 5.46 C ATOM 37 CG PHE A 3 -11.590 5.733 5.513 1.00 6.08 C ATOM 38 CD1 PHE A 3 -12.302 5.443 6.665 1.00 6.50 C ATOM 39 CD2 PHE A 3 -11.584 7.040 5.046 1.00 6.60 C ATOM 40 CE1 PHE A 3 -12.992 6.434 7.339 1.00 7.33 C ATOM 41 CE2 PHE A 3 -12.273 8.034 5.717 1.00 7.48 C ATOM 42 CZ PHE A 3 -12.947 7.758 6.852 1.00 7.81 C ATOM 0 H PHE A 3 -8.812 6.111 5.139 1.00 5.12 H new ATOM 0 HA PHE A 3 -9.862 3.716 6.433 1.00 4.84 H new ATOM 0 HB2 PHE A 3 -10.593 4.997 3.787 1.00 5.46 H new ATOM 0 HB3 PHE A 3 -11.509 3.787 4.664 1.00 5.46 H new ATOM 0 HD1 PHE A 3 -12.319 4.431 7.041 1.00 6.50 H new ATOM 0 HD2 PHE A 3 -11.035 7.284 4.148 1.00 6.60 H new ATOM 0 HE1 PHE A 3 -13.559 6.198 8.228 1.00 7.33 H new ATOM 0 HE2 PHE A 3 -12.271 9.042 5.328 1.00 7.48 H new ATOM 0 HZ PHE A 3 -13.451 8.549 7.387 1.00 7.81 H new ATOM 52 N ALA A 4 -8.074 3.750 3.672 1.00 4.02 N ATOM 53 CA ALA A 4 -7.219 2.949 2.813 1.00 3.62 C ATOM 54 C ALA A 4 -5.814 2.847 3.399 1.00 3.11 C ATOM 55 O ALA A 4 -4.910 3.596 3.017 1.00 3.43 O ATOM 56 CB ALA A 4 -7.179 3.525 1.405 1.00 3.79 C ATOM 0 H ALA A 4 -8.054 4.749 3.468 1.00 4.02 H new ATOM 0 HA ALA A 4 -7.637 1.944 2.755 1.00 3.62 H new ATOM 0 HB1 ALA A 4 -6.533 2.910 0.778 1.00 3.79 H new ATOM 0 HB2 ALA A 4 -8.186 3.536 0.988 1.00 3.79 H new ATOM 0 HB3 ALA A 4 -6.789 4.542 1.439 1.00 3.79 H new ATOM 62 N GLY A 5 -5.650 1.951 4.365 1.00 2.87 N ATOM 63 CA GLY A 5 -4.344 1.722 4.957 1.00 2.68 C ATOM 64 C GLY A 5 -3.617 0.581 4.281 1.00 2.13 C ATOM 65 O GLY A 5 -2.404 0.425 4.423 1.00 2.52 O ATOM 0 H GLY A 5 -6.400 1.377 4.750 1.00 2.87 H new ATOM 0 HA2 GLY A 5 -3.746 2.630 4.882 1.00 2.68 H new ATOM 0 HA3 GLY A 5 -4.459 1.503 6.019 1.00 2.68 H new ATOM 69 N GLY A 6 -4.370 -0.223 3.550 1.00 1.72 N ATOM 70 CA GLY A 6 -3.790 -1.312 2.799 1.00 1.49 C ATOM 71 C GLY A 6 -3.712 -0.976 1.326 1.00 1.14 C ATOM 72 O GLY A 6 -4.725 -0.656 0.709 1.00 1.29 O ATOM 0 H GLY A 6 -5.383 -0.139 3.464 1.00 1.72 H new ATOM 0 HA2 GLY A 6 -2.792 -1.529 3.179 1.00 1.49 H new ATOM 0 HA3 GLY A 6 -4.387 -2.213 2.939 1.00 1.49 H new ATOM 76 N CYS A 7 -2.514 -1.027 0.762 1.00 0.79 N ATOM 77 CA CYS A 7 -2.328 -0.711 -0.647 1.00 0.57 C ATOM 78 C CYS A 7 -2.705 -1.909 -1.516 1.00 0.39 C ATOM 79 O CYS A 7 -3.878 -2.115 -1.831 1.00 0.42 O ATOM 80 CB CYS A 7 -0.877 -0.292 -0.906 1.00 0.53 C ATOM 81 SG CYS A 7 -0.514 0.144 -2.642 1.00 0.84 S ATOM 0 H CYS A 7 -1.659 -1.283 1.256 1.00 0.79 H new ATOM 0 HA CYS A 7 -2.982 0.121 -0.909 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.640 0.563 -0.273 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.218 -1.105 -0.603 1.00 0.53 H new ATOM 86 N LEU A 8 -1.712 -2.701 -1.893 1.00 0.39 N ATOM 87 CA LEU A 8 -1.949 -3.899 -2.677 1.00 0.33 C ATOM 88 C LEU A 8 -2.127 -5.094 -1.751 1.00 0.26 C ATOM 89 O LEU A 8 -2.246 -4.936 -0.533 1.00 0.31 O ATOM 90 CB LEU A 8 -0.785 -4.135 -3.645 1.00 0.51 C ATOM 91 CG LEU A 8 -0.444 -2.953 -4.559 1.00 0.80 C ATOM 92 CD1 LEU A 8 0.765 -3.275 -5.424 1.00 1.33 C ATOM 93 CD2 LEU A 8 -1.637 -2.577 -5.428 1.00 1.36 C ATOM 0 H LEU A 8 -0.732 -2.533 -1.666 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.860 -3.771 -3.261 1.00 0.33 H new ATOM 0 HB2 LEU A 8 0.102 -4.393 -3.065 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.021 -4.998 -4.267 1.00 0.51 H new ATOM 0 HG LEU A 8 -0.199 -2.098 -3.929 1.00 0.80 H new ATOM 0 HD11 LEU A 8 0.991 -2.423 -6.066 1.00 1.33 H new ATOM 0 HD12 LEU A 8 1.623 -3.486 -4.786 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.549 -4.147 -6.041 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -1.370 -1.736 -6.068 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -1.919 -3.429 -6.047 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -2.477 -2.297 -4.792 1.00 1.36 H new ATOM 105 N THR A 9 -2.138 -6.278 -2.338 1.00 0.32 N ATOM 106 CA THR A 9 -2.259 -7.522 -1.594 1.00 0.43 C ATOM 107 C THR A 9 -1.127 -7.683 -0.569 1.00 0.57 C ATOM 108 O THR A 9 0.010 -7.984 -0.926 1.00 1.35 O ATOM 109 CB THR A 9 -2.278 -8.726 -2.567 1.00 0.52 C ATOM 110 OG1 THR A 9 -2.149 -9.964 -1.850 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.167 -8.617 -3.605 1.00 0.65 C ATOM 0 H THR A 9 -2.063 -6.405 -3.347 1.00 0.32 H new ATOM 0 HA THR A 9 -3.200 -7.490 -1.044 1.00 0.43 H new ATOM 0 HB THR A 9 -3.238 -8.711 -3.083 1.00 0.52 H new ATOM 0 HG1 THR A 9 -2.165 -10.712 -2.483 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.207 -9.477 -4.273 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.298 -7.702 -4.183 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.200 -8.593 -3.102 1.00 0.65 H new ATOM 119 N GLY A 10 -1.443 -7.456 0.699 1.00 0.36 N ATOM 120 CA GLY A 10 -0.459 -7.618 1.752 1.00 0.30 C ATOM 121 C GLY A 10 0.464 -6.422 1.869 1.00 0.20 C ATOM 122 O GLY A 10 1.606 -6.546 2.319 1.00 0.29 O ATOM 0 H GLY A 10 -2.366 -7.162 1.018 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.970 -7.774 2.702 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.133 -8.513 1.558 1.00 0.30 H new ATOM 126 N PHE A 11 -0.024 -5.260 1.470 1.00 0.18 N ATOM 127 CA PHE A 11 0.789 -4.056 1.472 1.00 0.15 C ATOM 128 C PHE A 11 0.272 -3.024 2.464 1.00 0.21 C ATOM 129 O PHE A 11 -0.877 -2.588 2.381 1.00 0.35 O ATOM 130 CB PHE A 11 0.820 -3.430 0.079 1.00 0.20 C ATOM 131 CG PHE A 11 1.736 -4.113 -0.895 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.493 -5.405 -1.320 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.836 -3.447 -1.392 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.334 -6.021 -2.228 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.684 -4.051 -2.297 1.00 0.42 C ATOM 136 CZ PHE A 11 3.433 -5.342 -2.718 1.00 0.42 C ATOM 0 H PHE A 11 -0.980 -5.125 1.140 1.00 0.18 H new ATOM 0 HA PHE A 11 1.794 -4.352 1.771 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.191 -3.434 -0.329 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.122 -2.387 0.171 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.636 -5.940 -0.938 1.00 0.29 H new ATOM 0 HD2 PHE A 11 3.037 -2.437 -1.068 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.132 -7.031 -2.554 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.542 -3.515 -2.675 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.093 -5.819 -3.427 1.00 0.42 H new ATOM 146 N MET A 12 1.133 -2.620 3.380 1.00 0.22 N ATOM 147 CA MET A 12 0.839 -1.498 4.246 1.00 0.32 C ATOM 148 C MET A 12 1.093 -0.221 3.471 1.00 0.28 C ATOM 149 O MET A 12 2.241 0.096 3.147 1.00 0.28 O ATOM 150 CB MET A 12 1.712 -1.513 5.503 1.00 0.46 C ATOM 151 CG MET A 12 1.415 -0.360 6.453 1.00 1.00 C ATOM 152 SD MET A 12 2.620 -0.217 7.789 1.00 1.85 S ATOM 153 CE MET A 12 4.098 0.211 6.869 1.00 2.55 C ATOM 0 H MET A 12 2.042 -3.054 3.542 1.00 0.22 H new ATOM 0 HA MET A 12 -0.201 -1.562 4.565 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.564 -2.456 6.029 1.00 0.46 H new ATOM 0 HB3 MET A 12 2.761 -1.473 5.210 1.00 0.46 H new ATOM 0 HG2 MET A 12 1.395 0.572 5.889 1.00 1.00 H new ATOM 0 HG3 MET A 12 0.422 -0.496 6.880 1.00 1.00 H new ATOM 0 HE1 MET A 12 4.869 -0.539 7.049 1.00 2.55 H new ATOM 0 HE2 MET A 12 3.867 0.245 5.804 1.00 2.55 H new ATOM 0 HE3 MET A 12 4.459 1.187 7.193 1.00 2.55 H new ATOM 163 N ARG A 13 0.034 0.477 3.121 1.00 0.30 N ATOM 164 CA ARG A 13 0.175 1.724 2.396 1.00 0.30 C ATOM 165 C ARG A 13 0.511 2.844 3.361 1.00 0.29 C ATOM 166 O ARG A 13 -0.242 3.116 4.296 1.00 0.46 O ATOM 167 CB ARG A 13 -1.102 2.066 1.629 1.00 0.43 C ATOM 168 CG ARG A 13 -0.883 3.159 0.594 1.00 0.53 C ATOM 169 CD ARG A 13 -2.170 3.541 -0.103 1.00 0.67 C ATOM 170 NE ARG A 13 -3.002 4.408 0.725 1.00 0.88 N ATOM 171 CZ ARG A 13 -3.943 5.206 0.226 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.213 5.176 -1.075 1.00 1.56 N ATOM 173 NH2 ARG A 13 -4.627 6.012 1.028 1.00 1.65 N ATOM 0 H ARG A 13 -0.928 0.206 3.324 1.00 0.30 H new ATOM 0 HA ARG A 13 0.983 1.608 1.674 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.476 1.170 1.133 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.871 2.385 2.333 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.458 4.038 1.078 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -0.157 2.819 -0.145 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -1.939 4.047 -1.040 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.727 2.639 -0.357 1.00 0.67 H new ATOM 0 HE ARG A 13 -2.855 4.402 1.734 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -3.700 4.543 -1.688 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -4.934 5.786 -1.461 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -4.432 6.021 2.029 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -5.348 6.623 0.643 1.00 1.65 H new ATOM 187 N THR A 14 1.639 3.484 3.137 1.00 0.20 N ATOM 188 CA THR A 14 2.076 4.554 4.005 1.00 0.24 C ATOM 189 C THR A 14 1.335 5.843 3.668 1.00 0.19 C ATOM 190 O THR A 14 0.945 6.070 2.517 1.00 0.20 O ATOM 191 CB THR A 14 3.603 4.787 3.905 1.00 0.34 C ATOM 192 OG1 THR A 14 3.962 5.243 2.593 1.00 0.72 O ATOM 193 CG2 THR A 14 4.367 3.508 4.221 1.00 0.72 C ATOM 0 H THR A 14 2.269 3.281 2.361 1.00 0.20 H new ATOM 0 HA THR A 14 1.847 4.258 5.029 1.00 0.24 H new ATOM 0 HB THR A 14 3.870 5.551 4.635 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.897 5.537 2.593 1.00 0.72 H new ATOM 0 HG21 THR A 14 5.438 3.696 4.144 1.00 0.72 H new ATOM 0 HG22 THR A 14 4.127 3.182 5.233 1.00 0.72 H new ATOM 0 HG23 THR A 14 4.083 2.730 3.512 1.00 0.72 H new ATOM 201 N PRO A 15 1.099 6.692 4.677 1.00 0.27 N ATOM 202 CA PRO A 15 0.461 8.000 4.490 1.00 0.29 C ATOM 203 C PRO A 15 1.249 8.925 3.561 1.00 0.29 C ATOM 204 O PRO A 15 0.818 10.041 3.274 1.00 0.46 O ATOM 205 CB PRO A 15 0.405 8.591 5.905 1.00 0.45 C ATOM 206 CG PRO A 15 1.358 7.783 6.716 1.00 0.75 C ATOM 207 CD PRO A 15 1.379 6.418 6.093 1.00 0.42 C ATOM 0 HA PRO A 15 -0.516 7.895 4.017 1.00 0.29 H new ATOM 0 HB2 PRO A 15 0.688 9.644 5.901 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.604 8.534 6.314 1.00 0.45 H new ATOM 0 HG2 PRO A 15 2.352 8.230 6.709 1.00 0.75 H new ATOM 0 HG3 PRO A 15 1.038 7.732 7.757 1.00 0.75 H new ATOM 0 HD2 PRO A 15 2.344 5.930 6.226 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.627 5.763 6.533 1.00 0.42 H new ATOM 215 N ASP A 16 2.407 8.468 3.107 1.00 0.29 N ATOM 216 CA ASP A 16 3.201 9.235 2.162 1.00 0.42 C ATOM 217 C ASP A 16 2.858 8.828 0.733 1.00 0.37 C ATOM 218 O ASP A 16 2.837 9.663 -0.172 1.00 0.60 O ATOM 219 CB ASP A 16 4.690 9.033 2.422 1.00 0.64 C ATOM 220 CG ASP A 16 5.551 9.895 1.525 1.00 1.29 C ATOM 221 OD1 ASP A 16 5.765 11.078 1.855 1.00 1.86 O ATOM 222 OD2 ASP A 16 6.014 9.390 0.481 1.00 1.99 O ATOM 0 H ASP A 16 2.815 7.573 3.377 1.00 0.29 H new ATOM 0 HA ASP A 16 2.967 10.291 2.295 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.909 9.265 3.464 1.00 0.64 H new ATOM 0 HB3 ASP A 16 4.945 7.984 2.268 1.00 0.64 H new ATOM 227 N GLY A 17 2.571 7.546 0.544 1.00 0.27 N ATOM 228 CA GLY A 17 2.204 7.059 -0.773 1.00 0.34 C ATOM 229 C GLY A 17 3.044 5.880 -1.220 1.00 0.35 C ATOM 230 O GLY A 17 3.137 5.600 -2.415 1.00 0.66 O ATOM 0 H GLY A 17 2.586 6.836 1.276 1.00 0.27 H new ATOM 0 HA2 GLY A 17 1.153 6.769 -0.768 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.308 7.868 -1.496 1.00 0.34 H new ATOM 234 N ARG A 18 3.664 5.189 -0.274 1.00 0.26 N ATOM 235 CA ARG A 18 4.459 4.013 -0.602 1.00 0.27 C ATOM 236 C ARG A 18 3.744 2.753 -0.135 1.00 0.25 C ATOM 237 O ARG A 18 3.140 2.728 0.938 1.00 0.46 O ATOM 238 CB ARG A 18 5.852 4.097 0.036 1.00 0.41 C ATOM 239 CG ARG A 18 6.760 2.926 -0.319 1.00 1.37 C ATOM 240 CD ARG A 18 8.135 3.047 0.320 1.00 1.54 C ATOM 241 NE ARG A 18 8.982 1.905 -0.023 1.00 1.94 N ATOM 242 CZ ARG A 18 9.982 1.458 0.733 1.00 2.66 C ATOM 243 NH1 ARG A 18 10.288 2.076 1.867 1.00 2.99 N ATOM 244 NH2 ARG A 18 10.675 0.393 0.351 1.00 3.54 N ATOM 0 H ARG A 18 3.633 5.419 0.719 1.00 0.26 H new ATOM 0 HA ARG A 18 4.582 3.974 -1.684 1.00 0.27 H new ATOM 0 HB2 ARG A 18 6.330 5.025 -0.278 1.00 0.41 H new ATOM 0 HB3 ARG A 18 5.743 4.146 1.119 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.292 1.996 0.004 1.00 1.37 H new ATOM 0 HG3 ARG A 18 6.869 2.869 -1.402 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.612 3.969 -0.011 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.031 3.113 1.403 1.00 1.54 H new ATOM 0 HE ARG A 18 8.794 1.419 -0.900 1.00 1.94 H new ATOM 0 HH11 ARG A 18 9.756 2.895 2.161 1.00 2.99 H new ATOM 0 HH12 ARG A 18 11.055 1.732 2.445 1.00 2.99 H new ATOM 0 HH21 ARG A 18 10.441 -0.082 -0.521 1.00 3.54 H new ATOM 0 HH22 ARG A 18 11.442 0.049 0.929 1.00 3.54 H new ATOM 258 N CYS A 19 3.797 1.714 -0.949 1.00 0.27 N ATOM 259 CA CYS A 19 3.167 0.451 -0.608 1.00 0.38 C ATOM 260 C CYS A 19 4.217 -0.553 -0.137 1.00 0.30 C ATOM 261 O CYS A 19 5.020 -1.045 -0.930 1.00 0.38 O ATOM 262 CB CYS A 19 2.412 -0.087 -1.821 1.00 0.57 C ATOM 263 SG CYS A 19 1.264 1.124 -2.556 1.00 0.70 S ATOM 0 H CYS A 19 4.271 1.720 -1.852 1.00 0.27 H new ATOM 0 HA CYS A 19 2.459 0.609 0.206 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.131 -0.400 -2.578 1.00 0.57 H new ATOM 0 HB3 CYS A 19 1.852 -0.975 -1.527 1.00 0.57 H new ATOM 268 N LYS A 20 4.213 -0.843 1.158 1.00 0.29 N ATOM 269 CA LYS A 20 5.201 -1.741 1.753 1.00 0.35 C ATOM 270 C LYS A 20 4.597 -3.097 2.105 1.00 0.25 C ATOM 271 O LYS A 20 3.674 -3.175 2.907 1.00 0.32 O ATOM 272 CB LYS A 20 5.786 -1.101 3.015 1.00 0.57 C ATOM 273 CG LYS A 20 6.634 -2.048 3.852 1.00 1.23 C ATOM 274 CD LYS A 20 7.071 -1.406 5.157 1.00 1.33 C ATOM 275 CE LYS A 20 7.724 -2.423 6.082 1.00 1.62 C ATOM 276 NZ LYS A 20 6.788 -3.512 6.481 1.00 1.70 N ATOM 0 H LYS A 20 3.534 -0.469 1.821 1.00 0.29 H new ATOM 0 HA LYS A 20 5.987 -1.904 1.015 1.00 0.35 H new ATOM 0 HB2 LYS A 20 6.394 -0.243 2.727 1.00 0.57 H new ATOM 0 HB3 LYS A 20 4.970 -0.721 3.629 1.00 0.57 H new ATOM 0 HG2 LYS A 20 6.066 -2.954 4.064 1.00 1.23 H new ATOM 0 HG3 LYS A 20 7.513 -2.349 3.282 1.00 1.23 H new ATOM 0 HD2 LYS A 20 7.772 -0.597 4.950 1.00 1.33 H new ATOM 0 HD3 LYS A 20 6.208 -0.961 5.653 1.00 1.33 H new ATOM 0 HE2 LYS A 20 8.592 -2.857 5.585 1.00 1.62 H new ATOM 0 HE3 LYS A 20 8.089 -1.916 6.975 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 7.157 -3.996 7.324 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 5.855 -3.106 6.696 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 6.698 -4.195 5.702 1.00 1.70 H new ATOM 290 N PRO A 21 5.101 -4.183 1.504 1.00 0.24 N ATOM 291 CA PRO A 21 4.694 -5.542 1.867 1.00 0.30 C ATOM 292 C PRO A 21 4.886 -5.789 3.354 1.00 0.39 C ATOM 293 O PRO A 21 5.958 -5.525 3.905 1.00 0.50 O ATOM 294 CB PRO A 21 5.626 -6.435 1.050 1.00 0.46 C ATOM 295 CG PRO A 21 6.032 -5.591 -0.102 1.00 0.47 C ATOM 296 CD PRO A 21 6.098 -4.182 0.423 1.00 0.35 C ATOM 0 HA PRO A 21 3.640 -5.730 1.663 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.490 -6.749 1.636 1.00 0.46 H new ATOM 0 HB3 PRO A 21 5.119 -7.341 0.719 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.998 -5.907 -0.496 1.00 0.47 H new ATOM 0 HG3 PRO A 21 5.313 -5.671 -0.917 1.00 0.47 H new ATOM 0 HD2 PRO A 21 7.093 -3.936 0.793 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.855 -3.452 -0.349 1.00 0.35 H new ATOM 304 N THR A 22 3.835 -6.262 4.002 1.00 0.47 N ATOM 305 CA THR A 22 3.867 -6.498 5.436 1.00 0.67 C ATOM 306 C THR A 22 3.445 -7.935 5.757 1.00 1.03 C ATOM 307 O THR A 22 3.301 -8.313 6.924 1.00 1.75 O ATOM 308 CB THR A 22 2.968 -5.466 6.165 1.00 0.97 C ATOM 309 OG1 THR A 22 2.988 -5.671 7.582 1.00 1.67 O ATOM 310 CG2 THR A 22 1.538 -5.534 5.652 1.00 0.83 C ATOM 0 H THR A 22 2.946 -6.491 3.557 1.00 0.47 H new ATOM 0 HA THR A 22 4.889 -6.370 5.793 1.00 0.67 H new ATOM 0 HB THR A 22 3.370 -4.475 5.954 1.00 0.97 H new ATOM 0 HG1 THR A 22 3.225 -6.602 7.774 1.00 1.67 H new ATOM 0 HG21 THR A 22 0.927 -4.801 6.179 1.00 0.83 H new ATOM 0 HG22 THR A 22 1.524 -5.318 4.584 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.136 -6.532 5.825 1.00 0.83 H new ATOM 318 N PHE A 23 3.254 -8.731 4.709 1.00 1.36 N ATOM 319 CA PHE A 23 2.983 -10.155 4.860 1.00 1.80 C ATOM 320 C PHE A 23 4.069 -10.964 4.154 1.00 2.57 C ATOM 321 O PHE A 23 3.811 -11.482 3.048 1.00 3.05 O ATOM 322 CB PHE A 23 1.604 -10.513 4.294 1.00 2.15 C ATOM 323 CG PHE A 23 0.454 -10.028 5.135 1.00 2.77 C ATOM 324 CD1 PHE A 23 -0.101 -8.777 4.926 1.00 3.48 C ATOM 325 CD2 PHE A 23 -0.075 -10.831 6.135 1.00 3.25 C ATOM 326 CE1 PHE A 23 -1.164 -8.334 5.694 1.00 4.57 C ATOM 327 CE2 PHE A 23 -1.136 -10.393 6.907 1.00 4.37 C ATOM 328 CZ PHE A 23 -1.681 -9.143 6.687 1.00 5.00 C ATOM 329 OXT PHE A 23 5.194 -11.037 4.690 1.00 3.31 O ATOM 0 H PHE A 23 3.282 -8.410 3.741 1.00 1.36 H new ATOM 0 HA PHE A 23 2.986 -10.398 5.923 1.00 1.80 H new ATOM 0 HB2 PHE A 23 1.512 -10.091 3.293 1.00 2.15 H new ATOM 0 HB3 PHE A 23 1.535 -11.596 4.191 1.00 2.15 H new ATOM 0 HD1 PHE A 23 0.301 -8.138 4.153 1.00 3.48 H new ATOM 0 HD2 PHE A 23 0.346 -11.809 6.313 1.00 3.25 H new ATOM 0 HE1 PHE A 23 -1.589 -7.357 5.517 1.00 4.57 H new ATOM 0 HE2 PHE A 23 -1.538 -11.029 7.682 1.00 4.37 H new ATOM 0 HZ PHE A 23 -2.509 -8.799 7.290 1.00 5.00 H new TER 339 PHE A 23