USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 238 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -100:sc= -1.14 USER MOD Single : A 8 LYS NZ :NH3+ -128:sc= 0.0545 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.0464 K(o=-0.046,f=-0.63) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.418 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -58:sc= 0.185 USER MOD Single : A 18 ASN : amide:sc= -0.18 K(o=-0.18,f=-2.1!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.133 K(o=-0.13,f=-2.5!) USER MOD Single : A 28 SER OG : rot -135:sc= 0.131 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.832 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 14.176 9.088 -2.332 1.00 24.22 N ATOM 2 CA GLN A 1 14.621 8.046 -3.250 1.00 73.22 C ATOM 3 C GLN A 1 13.862 6.746 -3.008 1.00 33.23 C ATOM 4 O GLN A 1 14.318 5.878 -2.263 1.00 61.21 O ATOM 5 CB GLN A 1 16.124 7.808 -3.094 1.00 71.31 C ATOM 6 CG GLN A 1 16.982 8.850 -3.796 1.00 12.32 C ATOM 7 CD GLN A 1 18.139 9.326 -2.939 1.00 20.43 C ATOM 8 OE1 GLN A 1 19.210 8.720 -2.930 1.00 71.22 O ATOM 9 NE2 GLN A 1 17.928 10.419 -2.213 1.00 72.14 N ATOM 0 H1 GLN A 1 14.707 9.963 -2.516 1.00 24.22 H new ATOM 0 H2 GLN A 1 13.160 9.263 -2.472 1.00 24.22 H new ATOM 0 H3 GLN A 1 14.343 8.782 -1.352 1.00 24.22 H new ATOM 0 HA GLN A 1 14.416 8.381 -4.267 1.00 73.22 H new ATOM 0 HB2 GLN A 1 16.374 7.799 -2.033 1.00 71.31 H new ATOM 0 HB3 GLN A 1 16.370 6.822 -3.488 1.00 71.31 H new ATOM 0 HG2 GLN A 1 17.371 8.430 -4.724 1.00 12.32 H new ATOM 0 HG3 GLN A 1 16.361 9.703 -4.068 1.00 12.32 H new ATOM 0 HE21 GLN A 1 17.024 10.890 -2.251 1.00 72.14 H new ATOM 0 HE22 GLN A 1 18.670 10.787 -1.618 1.00 72.14 H new ATOM 18 N ASP A 2 12.702 6.619 -3.641 1.00 3.34 N ATOM 19 CA ASP A 2 11.878 5.425 -3.495 1.00 50.32 C ATOM 20 C ASP A 2 12.199 4.407 -4.586 1.00 54.41 C ATOM 21 O ASP A 2 12.868 3.404 -4.335 1.00 44.01 O ATOM 22 CB ASP A 2 10.394 5.793 -3.545 1.00 44.45 C ATOM 23 CG ASP A 2 9.856 6.213 -2.192 1.00 31.42 C ATOM 24 OD1 ASP A 2 9.036 5.465 -1.619 1.00 52.12 O ATOM 25 OD2 ASP A 2 10.256 7.291 -1.704 1.00 61.21 O ATOM 0 H ASP A 2 12.310 7.328 -4.261 1.00 3.34 H new ATOM 0 HA ASP A 2 12.100 4.977 -2.527 1.00 50.32 H new ATOM 0 HB2 ASP A 2 10.248 6.604 -4.259 1.00 44.45 H new ATOM 0 HB3 ASP A 2 9.823 4.940 -3.911 1.00 44.45 H new ATOM 30 N ASP A 3 11.717 4.671 -5.794 1.00 33.32 N ATOM 31 CA ASP A 3 11.952 3.778 -6.924 1.00 73.23 C ATOM 32 C ASP A 3 11.842 2.319 -6.494 1.00 63.52 C ATOM 33 O ASP A 3 12.812 1.560 -6.532 1.00 10.42 O ATOM 34 CB ASP A 3 13.332 4.042 -7.531 1.00 12.30 C ATOM 35 CG ASP A 3 14.443 3.961 -6.501 1.00 5.44 C ATOM 36 OD1 ASP A 3 14.666 4.963 -5.790 1.00 2.42 O ATOM 37 OD2 ASP A 3 15.086 2.896 -6.408 1.00 11.42 O ATOM 0 H ASP A 3 11.161 5.496 -6.017 1.00 33.32 H new ATOM 0 HA ASP A 3 11.189 3.975 -7.677 1.00 73.23 H new ATOM 0 HB2 ASP A 3 13.522 3.318 -8.323 1.00 12.30 H new ATOM 0 HB3 ASP A 3 13.340 5.029 -7.993 1.00 12.30 H new ATOM 41 N PRO A 4 10.634 1.914 -6.075 1.00 63.10 N ATOM 42 CA PRO A 4 10.370 0.543 -5.629 1.00 1.52 C ATOM 43 C PRO A 4 10.413 -0.458 -6.779 1.00 71.35 C ATOM 44 O PRO A 4 10.507 -1.667 -6.560 1.00 2.01 O ATOM 45 CB PRO A 4 8.957 0.626 -5.046 1.00 4.54 C ATOM 46 CG PRO A 4 8.326 1.781 -5.745 1.00 4.14 C ATOM 47 CD PRO A 4 9.434 2.763 -6.003 1.00 34.35 C ATOM 0 HA PRO A 4 11.119 0.194 -4.919 1.00 1.52 H new ATOM 0 HB2 PRO A 4 8.401 -0.295 -5.222 1.00 4.54 H new ATOM 0 HB3 PRO A 4 8.982 0.782 -3.967 1.00 4.54 H new ATOM 0 HG2 PRO A 4 7.859 1.465 -6.678 1.00 4.14 H new ATOM 0 HG3 PRO A 4 7.543 2.228 -5.132 1.00 4.14 H new ATOM 0 HD2 PRO A 4 9.275 3.313 -6.930 1.00 34.35 H new ATOM 0 HD3 PRO A 4 9.511 3.500 -5.204 1.00 34.35 H new ATOM 55 N THR A 5 10.348 0.051 -8.004 1.00 50.40 N ATOM 56 CA THR A 5 10.379 -0.800 -9.188 1.00 33.43 C ATOM 57 C THR A 5 11.688 -1.575 -9.272 1.00 3.52 C ATOM 58 O THR A 5 11.723 -2.702 -9.766 1.00 41.14 O ATOM 59 CB THR A 5 10.200 0.025 -10.476 1.00 23.03 C ATOM 60 OG1 THR A 5 9.944 1.396 -10.150 1.00 23.01 O ATOM 61 CG2 THR A 5 9.057 -0.523 -11.316 1.00 42.33 C ATOM 0 H THR A 5 10.274 1.049 -8.203 1.00 50.40 H new ATOM 0 HA THR A 5 9.550 -1.502 -9.096 1.00 33.43 H new ATOM 0 HB THR A 5 11.121 -0.044 -11.055 1.00 23.03 H new ATOM 0 HG1 THR A 5 8.983 1.575 -10.218 1.00 23.01 H new ATOM 0 HG21 THR A 5 8.950 0.076 -12.220 1.00 42.33 H new ATOM 0 HG22 THR A 5 9.269 -1.557 -11.589 1.00 42.33 H new ATOM 0 HG23 THR A 5 8.131 -0.482 -10.742 1.00 42.33 H new ATOM 69 N CYS A 6 12.765 -0.965 -8.786 1.00 4.01 N ATOM 70 CA CYS A 6 14.078 -1.598 -8.807 1.00 55.21 C ATOM 71 C CYS A 6 14.021 -2.986 -8.175 1.00 14.31 C ATOM 72 O CYS A 6 13.455 -3.166 -7.097 1.00 73.44 O ATOM 73 CB CYS A 6 15.097 -0.731 -8.068 1.00 24.55 C ATOM 74 SG CYS A 6 16.607 -0.379 -9.024 1.00 40.24 S ATOM 0 H CYS A 6 12.753 -0.033 -8.373 1.00 4.01 H new ATOM 0 HA CYS A 6 14.387 -1.703 -9.847 1.00 55.21 H new ATOM 0 HB2 CYS A 6 14.625 0.213 -7.795 1.00 24.55 H new ATOM 0 HB3 CYS A 6 15.376 -1.229 -7.139 1.00 24.55 H new ATOM 79 N GLY A 7 14.613 -3.965 -8.854 1.00 14.00 N ATOM 80 CA GLY A 7 14.619 -5.323 -8.344 1.00 72.45 C ATOM 81 C GLY A 7 13.366 -6.089 -8.719 1.00 54.32 C ATOM 82 O GLY A 7 13.245 -7.279 -8.426 1.00 35.52 O ATOM 0 H GLY A 7 15.088 -3.841 -9.748 1.00 14.00 H new ATOM 0 HA2 GLY A 7 15.492 -5.849 -8.730 1.00 72.45 H new ATOM 0 HA3 GLY A 7 14.716 -5.300 -7.259 1.00 72.45 H new ATOM 86 N LYS A 8 12.428 -5.406 -9.366 1.00 70.43 N ATOM 87 CA LYS A 8 11.177 -6.028 -9.781 1.00 71.22 C ATOM 88 C LYS A 8 11.357 -6.796 -11.086 1.00 71.25 C ATOM 89 O LYS A 8 11.775 -6.247 -12.105 1.00 65.23 O ATOM 90 CB LYS A 8 10.087 -4.966 -9.949 1.00 51.43 C ATOM 91 CG LYS A 8 8.731 -5.541 -10.319 1.00 60.32 C ATOM 92 CD LYS A 8 8.305 -5.107 -11.712 1.00 64.32 C ATOM 93 CE LYS A 8 6.801 -4.890 -11.793 1.00 41.11 C ATOM 94 NZ LYS A 8 6.049 -6.169 -11.659 1.00 24.22 N ATOM 0 H LYS A 8 12.511 -4.420 -9.614 1.00 70.43 H new ATOM 0 HA LYS A 8 10.875 -6.731 -9.005 1.00 71.22 H new ATOM 0 HB2 LYS A 8 9.993 -4.404 -9.020 1.00 51.43 H new ATOM 0 HB3 LYS A 8 10.395 -4.259 -10.719 1.00 51.43 H new ATOM 0 HG2 LYS A 8 8.771 -6.629 -10.272 1.00 60.32 H new ATOM 0 HG3 LYS A 8 7.986 -5.217 -9.592 1.00 60.32 H new ATOM 0 HD2 LYS A 8 8.822 -4.186 -11.981 1.00 64.32 H new ATOM 0 HD3 LYS A 8 8.604 -5.864 -12.437 1.00 64.32 H new ATOM 0 HE2 LYS A 8 6.490 -4.202 -11.007 1.00 41.11 H new ATOM 0 HE3 LYS A 8 6.552 -4.420 -12.745 1.00 41.11 H new ATOM 0 HZ1 LYS A 8 5.381 -6.263 -12.450 1.00 24.22 H new ATOM 0 HZ2 LYS A 8 6.716 -6.967 -11.672 1.00 24.22 H new ATOM 0 HZ3 LYS A 8 5.525 -6.171 -10.761 1.00 24.22 H new ATOM 108 N PRO A 9 11.036 -8.098 -11.057 1.00 54.52 N ATOM 109 CA PRO A 9 11.153 -8.969 -12.229 1.00 3.14 C ATOM 110 C PRO A 9 10.121 -8.638 -13.303 1.00 21.10 C ATOM 111 O PRO A 9 8.975 -8.309 -12.997 1.00 63.31 O ATOM 112 CB PRO A 9 10.901 -10.367 -11.660 1.00 0.31 C ATOM 113 CG PRO A 9 10.076 -10.137 -10.440 1.00 23.41 C ATOM 114 CD PRO A 9 10.532 -8.819 -9.876 1.00 4.40 C ATOM 0 HA PRO A 9 12.120 -8.862 -12.720 1.00 3.14 H new ATOM 0 HB2 PRO A 9 10.378 -10.998 -12.378 1.00 0.31 H new ATOM 0 HB3 PRO A 9 11.837 -10.870 -11.416 1.00 0.31 H new ATOM 0 HG2 PRO A 9 9.014 -10.110 -10.686 1.00 23.41 H new ATOM 0 HG3 PRO A 9 10.216 -10.941 -9.717 1.00 23.41 H new ATOM 0 HD2 PRO A 9 9.713 -8.282 -9.397 1.00 4.40 H new ATOM 0 HD3 PRO A 9 11.310 -8.951 -9.124 1.00 4.40 H new ATOM 122 N CYS A 10 10.535 -8.727 -14.562 1.00 62.33 N ATOM 123 CA CYS A 10 9.648 -8.438 -15.683 1.00 33.44 C ATOM 124 C CYS A 10 10.289 -8.848 -17.005 1.00 31.10 C ATOM 125 O CYS A 10 11.473 -9.177 -17.056 1.00 5.14 O ATOM 126 CB CYS A 10 9.302 -6.947 -15.711 1.00 45.01 C ATOM 127 SG CYS A 10 10.752 -5.846 -15.686 1.00 74.41 S ATOM 0 H CYS A 10 11.481 -8.997 -14.832 1.00 62.33 H new ATOM 0 HA CYS A 10 8.733 -9.016 -15.550 1.00 33.44 H new ATOM 0 HB2 CYS A 10 8.716 -6.738 -16.606 1.00 45.01 H new ATOM 0 HB3 CYS A 10 8.669 -6.716 -14.854 1.00 45.01 H new ATOM 132 N ASN A 11 9.497 -8.827 -18.072 1.00 34.42 N ATOM 133 CA ASN A 11 9.986 -9.196 -19.394 1.00 43.34 C ATOM 134 C ASN A 11 9.648 -8.120 -20.422 1.00 35.53 C ATOM 135 O ASN A 11 9.993 -8.237 -21.598 1.00 31.12 O ATOM 136 CB ASN A 11 9.384 -10.536 -19.827 1.00 75.41 C ATOM 137 CG ASN A 11 10.259 -11.266 -20.828 1.00 23.30 C ATOM 138 OD1 ASN A 11 11.482 -11.308 -20.686 1.00 51.54 O ATOM 139 ND2 ASN A 11 9.636 -11.842 -21.848 1.00 43.32 N ATOM 0 H ASN A 11 8.513 -8.558 -18.046 1.00 34.42 H new ATOM 0 HA ASN A 11 11.070 -9.291 -19.338 1.00 43.34 H new ATOM 0 HB2 ASN A 11 9.237 -11.166 -18.950 1.00 75.41 H new ATOM 0 HB3 ASN A 11 8.401 -10.365 -20.265 1.00 75.41 H new ATOM 0 HD21 ASN A 11 10.172 -12.345 -22.555 1.00 43.32 H new ATOM 0 HD22 ASN A 11 8.621 -11.782 -21.925 1.00 43.32 H new ATOM 146 N THR A 12 8.970 -7.069 -19.968 1.00 14.01 N ATOM 147 CA THR A 12 8.585 -5.971 -20.846 1.00 54.32 C ATOM 148 C THR A 12 8.914 -4.623 -20.216 1.00 61.12 C ATOM 149 O THR A 12 9.150 -4.530 -19.012 1.00 44.10 O ATOM 150 CB THR A 12 7.079 -6.018 -21.175 1.00 71.11 C ATOM 151 OG1 THR A 12 6.645 -4.742 -21.659 1.00 43.41 O ATOM 152 CG2 THR A 12 6.268 -6.402 -19.947 1.00 74.25 C ATOM 0 H THR A 12 8.677 -6.956 -18.998 1.00 14.01 H new ATOM 0 HA THR A 12 9.155 -6.087 -21.768 1.00 54.32 H new ATOM 0 HB THR A 12 6.921 -6.773 -21.945 1.00 71.11 H new ATOM 0 HG1 THR A 12 5.688 -4.779 -21.868 1.00 43.41 H new ATOM 0 HG21 THR A 12 5.209 -6.428 -20.204 1.00 74.25 H new ATOM 0 HG22 THR A 12 6.581 -7.386 -19.597 1.00 74.25 H new ATOM 0 HG23 THR A 12 6.432 -5.667 -19.159 1.00 74.25 H new ATOM 160 N MET A 13 8.929 -3.580 -21.039 1.00 5.21 N ATOM 161 CA MET A 13 9.228 -2.234 -20.562 1.00 60.05 C ATOM 162 C MET A 13 7.981 -1.570 -19.987 1.00 43.52 C ATOM 163 O MET A 13 7.878 -0.345 -19.955 1.00 32.15 O ATOM 164 CB MET A 13 9.796 -1.382 -21.698 1.00 64.40 C ATOM 165 CG MET A 13 10.923 -2.058 -22.462 1.00 35.00 C ATOM 166 SD MET A 13 11.756 -0.941 -23.606 1.00 34.13 S ATOM 167 CE MET A 13 11.477 -1.781 -25.163 1.00 21.01 C ATOM 0 H MET A 13 8.738 -3.640 -22.039 1.00 5.21 H new ATOM 0 HA MET A 13 9.972 -2.314 -19.770 1.00 60.05 H new ATOM 0 HB2 MET A 13 8.993 -1.137 -22.393 1.00 64.40 H new ATOM 0 HB3 MET A 13 10.161 -0.440 -21.287 1.00 64.40 H new ATOM 0 HG2 MET A 13 11.650 -2.454 -21.753 1.00 35.00 H new ATOM 0 HG3 MET A 13 10.523 -2.907 -23.016 1.00 35.00 H new ATOM 0 HE1 MET A 13 11.935 -1.211 -25.971 1.00 21.01 H new ATOM 0 HE2 MET A 13 11.921 -2.776 -25.124 1.00 21.01 H new ATOM 0 HE3 MET A 13 10.405 -1.869 -25.342 1.00 21.01 H new ATOM 177 N ASP A 14 7.035 -2.388 -19.537 1.00 65.15 N ATOM 178 CA ASP A 14 5.794 -1.880 -18.963 1.00 62.24 C ATOM 179 C ASP A 14 5.770 -2.092 -17.452 1.00 4.45 C ATOM 180 O ASP A 14 5.001 -1.445 -16.739 1.00 21.41 O ATOM 181 CB ASP A 14 4.590 -2.570 -19.607 1.00 21.41 C ATOM 182 CG ASP A 14 3.934 -1.712 -20.672 1.00 53.25 C ATOM 183 OD1 ASP A 14 3.702 -2.224 -21.787 1.00 54.11 O ATOM 184 OD2 ASP A 14 3.650 -0.530 -20.388 1.00 20.02 O ATOM 0 H ASP A 14 7.104 -3.405 -19.559 1.00 65.15 H new ATOM 0 HA ASP A 14 5.739 -0.810 -19.163 1.00 62.24 H new ATOM 0 HB2 ASP A 14 4.909 -3.513 -20.050 1.00 21.41 H new ATOM 0 HB3 ASP A 14 3.858 -2.811 -18.836 1.00 21.41 H new ATOM 189 N ASP A 15 6.612 -3.000 -16.973 1.00 33.34 N ATOM 190 CA ASP A 15 6.686 -3.295 -15.546 1.00 11.05 C ATOM 191 C ASP A 15 7.733 -2.420 -14.864 1.00 52.12 C ATOM 192 O ASP A 15 8.166 -2.708 -13.748 1.00 12.10 O ATOM 193 CB ASP A 15 7.016 -4.772 -15.326 1.00 41.23 C ATOM 194 CG ASP A 15 5.782 -5.604 -15.036 1.00 22.34 C ATOM 195 OD1 ASP A 15 5.721 -6.758 -15.507 1.00 11.12 O ATOM 196 OD2 ASP A 15 4.878 -5.099 -14.337 1.00 63.22 O ATOM 0 H ASP A 15 7.253 -3.544 -17.550 1.00 33.34 H new ATOM 0 HA ASP A 15 5.714 -3.078 -15.104 1.00 11.05 H new ATOM 0 HB2 ASP A 15 7.516 -5.165 -16.211 1.00 41.23 H new ATOM 0 HB3 ASP A 15 7.717 -4.865 -14.496 1.00 41.23 H new ATOM 201 N CYS A 16 8.137 -1.350 -15.542 1.00 23.22 N ATOM 202 CA CYS A 16 9.134 -0.435 -15.003 1.00 23.14 C ATOM 203 C CYS A 16 8.838 1.002 -15.428 1.00 15.41 C ATOM 204 O CYS A 16 9.693 1.881 -15.315 1.00 61.32 O ATOM 205 CB CYS A 16 10.534 -0.838 -15.470 1.00 22.11 C ATOM 206 SG CYS A 16 11.714 -1.132 -14.113 1.00 24.22 S ATOM 0 H CYS A 16 7.788 -1.096 -16.466 1.00 23.22 H new ATOM 0 HA CYS A 16 9.092 -0.491 -13.915 1.00 23.14 H new ATOM 0 HB2 CYS A 16 10.458 -1.743 -16.073 1.00 22.11 H new ATOM 0 HB3 CYS A 16 10.929 -0.055 -16.118 1.00 22.11 H new ATOM 212 N SER A 17 7.623 1.230 -15.914 1.00 14.12 N ATOM 213 CA SER A 17 7.216 2.559 -16.359 1.00 1.41 C ATOM 214 C SER A 17 6.578 3.342 -15.215 1.00 12.52 C ATOM 215 O SER A 17 5.536 3.974 -15.387 1.00 0.14 O ATOM 216 CB SER A 17 6.235 2.450 -17.527 1.00 72.05 C ATOM 217 OG SER A 17 6.049 3.707 -18.156 1.00 41.35 O ATOM 0 H SER A 17 6.903 0.514 -16.010 1.00 14.12 H new ATOM 0 HA SER A 17 8.106 3.094 -16.691 1.00 1.41 H new ATOM 0 HB2 SER A 17 6.608 1.728 -18.253 1.00 72.05 H new ATOM 0 HB3 SER A 17 5.277 2.074 -17.168 1.00 72.05 H new ATOM 0 HG SER A 17 5.724 4.357 -17.498 1.00 41.35 H new ATOM 223 N ASN A 18 7.210 3.294 -14.047 1.00 21.43 N ATOM 224 CA ASN A 18 6.704 3.998 -12.875 1.00 54.23 C ATOM 225 C ASN A 18 7.852 4.553 -12.036 1.00 71.00 C ATOM 226 O ASN A 18 7.841 5.719 -11.645 1.00 33.34 O ATOM 227 CB ASN A 18 5.844 3.062 -12.024 1.00 0.33 C ATOM 228 CG ASN A 18 4.673 3.780 -11.379 1.00 12.22 C ATOM 229 OD1 ASN A 18 4.514 4.991 -11.530 1.00 3.33 O ATOM 230 ND2 ASN A 18 3.849 3.033 -10.654 1.00 3.30 N ATOM 0 H ASN A 18 8.073 2.775 -13.887 1.00 21.43 H new ATOM 0 HA ASN A 18 6.092 4.832 -13.219 1.00 54.23 H new ATOM 0 HB2 ASN A 18 5.470 2.250 -12.647 1.00 0.33 H new ATOM 0 HB3 ASN A 18 6.462 2.610 -11.248 1.00 0.33 H new ATOM 0 HD21 ASN A 18 3.045 3.460 -10.194 1.00 3.30 H new ATOM 0 HD22 ASN A 18 4.020 2.032 -10.557 1.00 3.30 H new ATOM 237 N GLY A 19 8.843 3.708 -11.764 1.00 24.02 N ATOM 238 CA GLY A 19 9.984 4.132 -10.976 1.00 73.14 C ATOM 239 C GLY A 19 10.602 5.417 -11.493 1.00 3.42 C ATOM 240 O GLY A 19 10.568 5.690 -12.693 1.00 14.34 O ATOM 0 H GLY A 19 8.875 2.737 -12.076 1.00 24.02 H new ATOM 0 HA2 GLY A 19 9.674 4.273 -9.940 1.00 73.14 H new ATOM 0 HA3 GLY A 19 10.737 3.344 -10.979 1.00 73.14 H new ATOM 244 N TRP A 20 11.167 6.206 -10.586 1.00 54.34 N ATOM 245 CA TRP A 20 11.793 7.469 -10.958 1.00 21.13 C ATOM 246 C TRP A 20 13.237 7.253 -11.397 1.00 14.34 C ATOM 247 O TRP A 20 13.727 7.924 -12.303 1.00 72.54 O ATOM 248 CB TRP A 20 11.744 8.451 -9.785 1.00 42.23 C ATOM 249 CG TRP A 20 12.520 7.987 -8.590 1.00 22.20 C ATOM 250 CD1 TRP A 20 12.051 7.238 -7.549 1.00 12.34 C ATOM 251 CD2 TRP A 20 13.900 8.243 -8.312 1.00 61.20 C ATOM 252 NE1 TRP A 20 13.058 7.014 -6.639 1.00 45.25 N ATOM 253 CE2 TRP A 20 14.202 7.619 -7.086 1.00 70.20 C ATOM 254 CE3 TRP A 20 14.912 8.938 -8.981 1.00 65.31 C ATOM 255 CZ2 TRP A 20 15.471 7.672 -6.517 1.00 41.13 C ATOM 256 CZ3 TRP A 20 16.172 8.989 -8.415 1.00 41.03 C ATOM 257 CH2 TRP A 20 16.443 8.357 -7.194 1.00 72.42 C ATOM 0 H TRP A 20 11.204 5.994 -9.589 1.00 54.34 H new ATOM 0 HA TRP A 20 11.238 7.888 -11.797 1.00 21.13 H new ATOM 0 HB2 TRP A 20 12.134 9.415 -10.111 1.00 42.23 H new ATOM 0 HB3 TRP A 20 10.705 8.609 -9.496 1.00 42.23 H new ATOM 0 HD1 TRP A 20 11.038 6.875 -7.454 1.00 12.34 H new ATOM 0 HE1 TRP A 20 12.967 6.484 -5.772 1.00 45.25 H new ATOM 0 HE3 TRP A 20 14.713 9.426 -9.923 1.00 65.31 H new ATOM 0 HZ2 TRP A 20 15.681 7.189 -5.574 1.00 41.13 H new ATOM 0 HZ3 TRP A 20 16.961 9.525 -8.922 1.00 41.03 H new ATOM 0 HH2 TRP A 20 17.439 8.412 -6.779 1.00 72.42 H new ATOM 268 N PHE A 21 13.914 6.312 -10.745 1.00 31.41 N ATOM 269 CA PHE A 21 15.304 6.009 -11.067 1.00 5.43 C ATOM 270 C PHE A 21 15.398 4.764 -11.945 1.00 4.02 C ATOM 271 O PHE A 21 15.924 4.814 -13.057 1.00 30.10 O ATOM 272 CB PHE A 21 16.113 5.806 -9.786 1.00 22.53 C ATOM 273 CG PHE A 21 17.589 6.013 -9.970 1.00 22.25 C ATOM 274 CD1 PHE A 21 18.089 7.256 -10.330 1.00 40.53 C ATOM 275 CD2 PHE A 21 18.478 4.967 -9.785 1.00 65.33 C ATOM 276 CE1 PHE A 21 19.446 7.449 -10.501 1.00 33.24 C ATOM 277 CE2 PHE A 21 19.837 5.155 -9.954 1.00 2.13 C ATOM 278 CZ PHE A 21 20.321 6.398 -10.314 1.00 33.31 C ATOM 0 H PHE A 21 13.523 5.747 -9.991 1.00 31.41 H new ATOM 0 HA PHE A 21 15.717 6.854 -11.618 1.00 5.43 H new ATOM 0 HB2 PHE A 21 15.750 6.495 -9.023 1.00 22.53 H new ATOM 0 HB3 PHE A 21 15.940 4.797 -9.412 1.00 22.53 H new ATOM 0 HD1 PHE A 21 17.409 8.082 -10.478 1.00 40.53 H new ATOM 0 HD2 PHE A 21 18.105 3.993 -9.505 1.00 65.33 H new ATOM 0 HE1 PHE A 21 19.822 8.422 -10.781 1.00 33.24 H new ATOM 0 HE2 PHE A 21 20.520 4.331 -9.805 1.00 2.13 H new ATOM 0 HZ PHE A 21 21.382 6.547 -10.449 1.00 33.31 H new ATOM 288 N CYS A 22 14.884 3.649 -11.439 1.00 12.03 N ATOM 289 CA CYS A 22 14.911 2.391 -12.174 1.00 4.23 C ATOM 290 C CYS A 22 13.702 2.276 -13.099 1.00 33.30 C ATOM 291 O CYS A 22 12.818 1.449 -12.879 1.00 65.01 O ATOM 292 CB CYS A 22 14.938 1.209 -11.203 1.00 74.03 C ATOM 293 SG CYS A 22 16.150 1.382 -9.853 1.00 61.12 S ATOM 0 H CYS A 22 14.443 3.591 -10.521 1.00 12.03 H new ATOM 0 HA CYS A 22 15.815 2.373 -12.782 1.00 4.23 H new ATOM 0 HB2 CYS A 22 13.945 1.085 -10.771 1.00 74.03 H new ATOM 0 HB3 CYS A 22 15.159 0.299 -11.761 1.00 74.03 H new ATOM 299 N GLN A 23 13.674 3.111 -14.132 1.00 31.34 N ATOM 300 CA GLN A 23 12.575 3.102 -15.091 1.00 12.34 C ATOM 301 C GLN A 23 12.894 2.199 -16.277 1.00 11.13 C ATOM 302 O GLN A 23 12.506 2.486 -17.409 1.00 51.43 O ATOM 303 CB GLN A 23 12.286 4.523 -15.578 1.00 23.30 C ATOM 304 CG GLN A 23 10.894 4.692 -16.167 1.00 44.25 C ATOM 305 CD GLN A 23 10.782 5.916 -17.056 1.00 42.34 C ATOM 306 OE1 GLN A 23 10.839 5.813 -18.283 1.00 54.02 O ATOM 307 NE2 GLN A 23 10.620 7.081 -16.442 1.00 31.45 N ATOM 0 H GLN A 23 14.399 3.802 -14.327 1.00 31.34 H new ATOM 0 HA GLN A 23 11.690 2.710 -14.589 1.00 12.34 H new ATOM 0 HB2 GLN A 23 12.406 5.215 -14.745 1.00 23.30 H new ATOM 0 HB3 GLN A 23 13.026 4.798 -16.330 1.00 23.30 H new ATOM 0 HG2 GLN A 23 10.637 3.804 -16.744 1.00 44.25 H new ATOM 0 HG3 GLN A 23 10.168 4.767 -15.358 1.00 44.25 H new ATOM 0 HE21 GLN A 23 10.578 7.119 -15.424 1.00 31.45 H new ATOM 0 HE22 GLN A 23 10.537 7.938 -16.988 1.00 31.45 H new ATOM 316 N ALA A 24 13.603 1.108 -16.011 1.00 53.30 N ATOM 317 CA ALA A 24 13.972 0.161 -17.056 1.00 14.24 C ATOM 318 C ALA A 24 13.827 -1.276 -16.571 1.00 60.24 C ATOM 319 O ALA A 24 14.392 -1.656 -15.544 1.00 25.32 O ATOM 320 CB ALA A 24 15.396 0.422 -17.524 1.00 60.40 C ATOM 0 H ALA A 24 13.934 0.857 -15.079 1.00 53.30 H new ATOM 0 HA ALA A 24 13.293 0.302 -17.897 1.00 14.24 H new ATOM 0 HB1 ALA A 24 15.659 -0.292 -18.304 1.00 60.40 H new ATOM 0 HB2 ALA A 24 15.469 1.435 -17.919 1.00 60.40 H new ATOM 0 HB3 ALA A 24 16.081 0.310 -16.684 1.00 60.40 H new ATOM 326 N CYS A 25 13.068 -2.074 -17.314 1.00 71.22 N ATOM 327 CA CYS A 25 12.849 -3.470 -16.960 1.00 4.45 C ATOM 328 C CYS A 25 14.171 -4.223 -16.870 1.00 73.13 C ATOM 329 O CYS A 25 14.256 -5.280 -16.243 1.00 1.33 O ATOM 330 CB CYS A 25 11.936 -4.141 -17.990 1.00 73.55 C ATOM 331 SG CYS A 25 11.541 -5.879 -17.612 1.00 35.41 S ATOM 0 H CYS A 25 12.594 -1.776 -18.167 1.00 71.22 H new ATOM 0 HA CYS A 25 12.368 -3.500 -15.982 1.00 4.45 H new ATOM 0 HB2 CYS A 25 11.007 -3.575 -18.060 1.00 73.55 H new ATOM 0 HB3 CYS A 25 12.413 -4.092 -18.969 1.00 73.55 H new ATOM 337 N TRP A 26 15.204 -3.672 -17.498 1.00 10.23 N ATOM 338 CA TRP A 26 16.524 -4.292 -17.488 1.00 33.42 C ATOM 339 C TRP A 26 16.464 -5.711 -18.039 1.00 64.24 C ATOM 340 O TRP A 26 16.183 -6.660 -17.308 1.00 20.34 O ATOM 341 CB TRP A 26 17.092 -4.307 -16.068 1.00 34.04 C ATOM 342 CG TRP A 26 17.918 -3.098 -15.744 1.00 43.04 C ATOM 343 CD1 TRP A 26 17.538 -1.792 -15.861 1.00 52.31 C ATOM 344 CD2 TRP A 26 19.263 -3.086 -15.254 1.00 10.31 C ATOM 345 NE1 TRP A 26 18.567 -0.967 -15.472 1.00 2.43 N ATOM 346 CE2 TRP A 26 19.635 -1.736 -15.094 1.00 44.43 C ATOM 347 CE3 TRP A 26 20.189 -4.083 -14.932 1.00 22.02 C ATOM 348 CZ2 TRP A 26 20.893 -1.362 -14.629 1.00 40.42 C ATOM 349 CZ3 TRP A 26 21.436 -3.708 -14.471 1.00 3.51 C ATOM 350 CH2 TRP A 26 21.779 -2.358 -14.322 1.00 71.11 C ATOM 0 H TRP A 26 15.153 -2.797 -18.020 1.00 10.23 H new ATOM 0 HA TRP A 26 17.179 -3.702 -18.128 1.00 33.42 H new ATOM 0 HB2 TRP A 26 16.269 -4.377 -15.356 1.00 34.04 H new ATOM 0 HB3 TRP A 26 17.703 -5.200 -15.938 1.00 34.04 H new ATOM 0 HD1 TRP A 26 16.572 -1.456 -16.208 1.00 52.31 H new ATOM 0 HE1 TRP A 26 18.539 0.053 -15.466 1.00 2.43 H new ATOM 0 HE3 TRP A 26 19.934 -5.127 -15.042 1.00 22.02 H new ATOM 0 HZ2 TRP A 26 21.160 -0.322 -14.515 1.00 40.42 H new ATOM 0 HZ3 TRP A 26 22.160 -4.470 -14.221 1.00 3.51 H new ATOM 0 HH2 TRP A 26 22.762 -2.099 -13.958 1.00 71.11 H new ATOM 361 N ASN A 27 16.731 -5.850 -19.334 1.00 45.04 N ATOM 362 CA ASN A 27 16.705 -7.156 -19.984 1.00 21.53 C ATOM 363 C ASN A 27 17.968 -7.948 -19.662 1.00 40.05 C ATOM 364 O ASN A 27 18.102 -9.108 -20.049 1.00 52.43 O ATOM 365 CB ASN A 27 16.565 -6.992 -21.499 1.00 53.40 C ATOM 366 CG ASN A 27 15.215 -6.429 -21.897 1.00 71.02 C ATOM 367 OD1 ASN A 27 14.581 -5.704 -21.129 1.00 62.01 O ATOM 368 ND2 ASN A 27 14.767 -6.762 -23.102 1.00 2.04 N ATOM 0 H ASN A 27 16.968 -5.075 -19.954 1.00 45.04 H new ATOM 0 HA ASN A 27 15.845 -7.707 -19.604 1.00 21.53 H new ATOM 0 HB2 ASN A 27 17.353 -6.333 -21.865 1.00 53.40 H new ATOM 0 HB3 ASN A 27 16.709 -7.959 -21.981 1.00 53.40 H new ATOM 0 HD21 ASN A 27 13.864 -6.414 -23.424 1.00 2.04 H new ATOM 0 HD22 ASN A 27 15.326 -7.365 -23.705 1.00 2.04 H new ATOM 375 N SER A 28 18.894 -7.313 -18.949 1.00 22.04 N ATOM 376 CA SER A 28 20.148 -7.956 -18.577 1.00 1.12 C ATOM 377 C SER A 28 19.897 -9.134 -17.639 1.00 63.20 C ATOM 378 O SER A 28 20.594 -10.148 -17.698 1.00 21.31 O ATOM 379 CB SER A 28 21.084 -6.947 -17.908 1.00 74.32 C ATOM 380 OG SER A 28 20.738 -6.756 -16.547 1.00 41.32 O ATOM 0 H SER A 28 18.798 -6.353 -18.618 1.00 22.04 H new ATOM 0 HA SER A 28 20.619 -8.331 -19.485 1.00 1.12 H new ATOM 0 HB2 SER A 28 22.113 -7.298 -17.979 1.00 74.32 H new ATOM 0 HB3 SER A 28 21.035 -5.995 -18.436 1.00 74.32 H new ATOM 0 HG SER A 28 20.750 -5.799 -16.338 1.00 41.32 H new ATOM 386 N ARG A 29 18.897 -8.992 -16.776 1.00 65.01 N ATOM 387 CA ARG A 29 18.554 -10.043 -15.825 1.00 41.22 C ATOM 388 C ARG A 29 17.045 -10.102 -15.602 1.00 62.43 C ATOM 389 O ARG A 29 16.571 -10.737 -14.660 1.00 4.33 O ATOM 390 CB ARG A 29 19.269 -9.808 -14.494 1.00 60.32 C ATOM 391 CG ARG A 29 19.168 -8.377 -13.992 1.00 40.11 C ATOM 392 CD ARG A 29 20.160 -8.108 -12.871 1.00 61.54 C ATOM 393 NE ARG A 29 19.534 -7.438 -11.735 1.00 31.21 N ATOM 394 CZ ARG A 29 20.065 -7.405 -10.518 1.00 33.15 C ATOM 395 NH1 ARG A 29 21.227 -8.000 -10.282 1.00 12.44 N ATOM 396 NH2 ARG A 29 19.435 -6.774 -9.536 1.00 73.30 N ATOM 0 H ARG A 29 18.310 -8.160 -16.715 1.00 65.01 H new ATOM 0 HA ARG A 29 18.880 -10.996 -16.241 1.00 41.22 H new ATOM 0 HB2 ARG A 29 18.850 -10.478 -13.743 1.00 60.32 H new ATOM 0 HB3 ARG A 29 20.321 -10.072 -14.605 1.00 60.32 H new ATOM 0 HG2 ARG A 29 19.353 -7.688 -14.816 1.00 40.11 H new ATOM 0 HG3 ARG A 29 18.155 -8.186 -13.637 1.00 40.11 H new ATOM 0 HD2 ARG A 29 20.597 -9.050 -12.540 1.00 61.54 H new ATOM 0 HD3 ARG A 29 20.977 -7.493 -13.249 1.00 61.54 H new ATOM 0 HE ARG A 29 18.640 -6.970 -11.884 1.00 31.21 H new ATOM 0 HH11 ARG A 29 21.715 -8.484 -11.036 1.00 12.44 H new ATOM 0 HH12 ARG A 29 21.633 -7.973 -9.347 1.00 12.44 H new ATOM 0 HH21 ARG A 29 18.542 -6.314 -9.715 1.00 73.30 H new ATOM 0 HH22 ARG A 29 19.843 -6.749 -8.602 1.00 73.30 H new ATOM 410 N LYS A 30 16.297 -9.437 -16.475 1.00 21.41 N ATOM 411 CA LYS A 30 14.843 -9.414 -16.375 1.00 2.44 C ATOM 412 C LYS A 30 14.398 -8.789 -15.056 1.00 52.30 C ATOM 413 O LYS A 30 13.248 -8.941 -14.641 1.00 34.13 O ATOM 414 CB LYS A 30 14.279 -10.832 -16.495 1.00 33.31 C ATOM 415 CG LYS A 30 14.250 -11.356 -17.920 1.00 63.12 C ATOM 416 CD LYS A 30 15.432 -12.268 -18.204 1.00 23.13 C ATOM 417 CE LYS A 30 15.215 -13.085 -19.468 1.00 44.25 C ATOM 418 NZ LYS A 30 16.074 -14.301 -19.496 1.00 24.22 N ATOM 0 H LYS A 30 16.674 -8.906 -17.260 1.00 21.41 H new ATOM 0 HA LYS A 30 14.458 -8.806 -17.194 1.00 2.44 H new ATOM 0 HB2 LYS A 30 14.878 -11.505 -15.881 1.00 33.31 H new ATOM 0 HB3 LYS A 30 13.267 -10.847 -16.091 1.00 33.31 H new ATOM 0 HG2 LYS A 30 13.321 -11.900 -18.090 1.00 63.12 H new ATOM 0 HG3 LYS A 30 14.260 -10.518 -18.617 1.00 63.12 H new ATOM 0 HD2 LYS A 30 16.338 -11.670 -18.307 1.00 23.13 H new ATOM 0 HD3 LYS A 30 15.587 -12.938 -17.359 1.00 23.13 H new ATOM 0 HE2 LYS A 30 14.167 -13.379 -19.535 1.00 44.25 H new ATOM 0 HE3 LYS A 30 15.430 -12.468 -20.341 1.00 44.25 H new ATOM 0 HZ1 LYS A 30 15.897 -14.831 -20.373 1.00 24.22 H new ATOM 0 HZ2 LYS A 30 17.075 -14.020 -19.457 1.00 24.22 H new ATOM 0 HZ3 LYS A 30 15.851 -14.902 -18.677 1.00 24.22 H new ATOM 432 N THR A 31 15.315 -8.084 -14.401 1.00 5.42 N ATOM 433 CA THR A 31 15.017 -7.436 -13.129 1.00 64.13 C ATOM 434 C THR A 31 15.214 -5.928 -13.224 1.00 12.32 C ATOM 435 O THR A 31 16.324 -5.448 -13.453 1.00 32.42 O ATOM 436 CB THR A 31 15.902 -7.989 -11.996 1.00 44.42 C ATOM 437 OG1 THR A 31 16.531 -9.205 -12.415 1.00 40.33 O ATOM 438 CG2 THR A 31 15.080 -8.243 -10.743 1.00 12.12 C ATOM 0 H THR A 31 16.271 -7.947 -14.730 1.00 5.42 H new ATOM 0 HA THR A 31 13.973 -7.650 -12.900 1.00 64.13 H new ATOM 0 HB THR A 31 16.666 -7.246 -11.766 1.00 44.42 H new ATOM 0 HG1 THR A 31 17.093 -9.549 -11.690 1.00 40.33 H new ATOM 0 HG21 THR A 31 15.726 -8.633 -9.957 1.00 12.12 H new ATOM 0 HG22 THR A 31 14.626 -7.309 -10.410 1.00 12.12 H new ATOM 0 HG23 THR A 31 14.297 -8.969 -10.962 1.00 12.12 H new ATOM 446 N CYS A 32 14.127 -5.182 -13.042 1.00 71.45 N ATOM 447 CA CYS A 32 14.181 -3.726 -13.105 1.00 34.41 C ATOM 448 C CYS A 32 15.477 -3.202 -12.494 1.00 4.04 C ATOM 449 O CYS A 32 15.952 -3.718 -11.484 1.00 21.33 O ATOM 450 CB CYS A 32 12.979 -3.120 -12.379 1.00 35.23 C ATOM 451 SG CYS A 32 11.489 -2.955 -13.414 1.00 41.42 S ATOM 0 H CYS A 32 13.200 -5.562 -12.850 1.00 71.45 H new ATOM 0 HA CYS A 32 14.151 -3.431 -14.154 1.00 34.41 H new ATOM 0 HB2 CYS A 32 12.741 -3.739 -11.514 1.00 35.23 H new ATOM 0 HB3 CYS A 32 13.256 -2.136 -12.000 1.00 35.23 H new ATOM 457 N GLY A 33 16.043 -2.171 -13.114 1.00 35.34 N ATOM 458 CA GLY A 33 17.277 -1.594 -12.617 1.00 33.42 C ATOM 459 C GLY A 33 17.389 -0.112 -12.920 1.00 51.31 C ATOM 460 O GLY A 33 16.590 0.451 -13.670 1.00 12.20 O ATOM 0 H GLY A 33 15.668 -1.726 -13.952 1.00 35.34 H new ATOM 0 HA2 GLY A 33 17.338 -1.747 -11.539 1.00 33.42 H new ATOM 0 HA3 GLY A 33 18.124 -2.117 -13.061 1.00 33.42 H new ATOM 464 N PRO A 34 18.397 0.543 -12.327 1.00 13.35 N ATOM 465 CA PRO A 34 18.631 1.978 -12.522 1.00 61.15 C ATOM 466 C PRO A 34 19.121 2.300 -13.930 1.00 4.53 C ATOM 467 O PRO A 34 19.448 1.400 -14.704 1.00 64.23 O ATOM 468 CB PRO A 34 19.717 2.302 -11.491 1.00 4.41 C ATOM 469 CG PRO A 34 20.425 1.011 -11.268 1.00 61.35 C ATOM 470 CD PRO A 34 19.385 -0.064 -11.422 1.00 33.11 C ATOM 0 HA PRO A 34 17.718 2.561 -12.399 1.00 61.15 H new ATOM 0 HB2 PRO A 34 20.398 3.068 -11.861 1.00 4.41 H new ATOM 0 HB3 PRO A 34 19.284 2.681 -10.565 1.00 4.41 H new ATOM 0 HG2 PRO A 34 21.232 0.879 -11.989 1.00 61.35 H new ATOM 0 HG3 PRO A 34 20.875 0.979 -10.276 1.00 61.35 H new ATOM 0 HD2 PRO A 34 19.809 -0.975 -11.843 1.00 33.11 H new ATOM 0 HD3 PRO A 34 18.940 -0.333 -10.464 1.00 33.11 H new ATOM 478 N PHE A 35 19.167 3.586 -14.256 1.00 34.45 N ATOM 479 CA PHE A 35 19.616 4.028 -15.571 1.00 52.14 C ATOM 480 C PHE A 35 21.134 4.172 -15.607 1.00 31.55 C ATOM 481 O PHE A 35 21.692 4.762 -16.534 1.00 50.31 O ATOM 482 CB PHE A 35 18.956 5.358 -15.940 1.00 53.54 C ATOM 483 CG PHE A 35 17.782 5.208 -16.865 1.00 2.24 C ATOM 484 CD1 PHE A 35 17.701 5.958 -18.028 1.00 51.54 C ATOM 485 CD2 PHE A 35 16.761 4.319 -16.572 1.00 11.52 C ATOM 486 CE1 PHE A 35 16.622 5.821 -18.882 1.00 34.05 C ATOM 487 CE2 PHE A 35 15.681 4.180 -17.422 1.00 54.11 C ATOM 488 CZ PHE A 35 15.611 4.933 -18.577 1.00 3.33 C ATOM 0 H PHE A 35 18.898 4.342 -13.627 1.00 34.45 H new ATOM 0 HA PHE A 35 19.323 3.272 -16.300 1.00 52.14 H new ATOM 0 HB2 PHE A 35 18.628 5.857 -15.028 1.00 53.54 H new ATOM 0 HB3 PHE A 35 19.698 6.005 -16.409 1.00 53.54 H new ATOM 0 HD1 PHE A 35 18.489 6.656 -18.270 1.00 51.54 H new ATOM 0 HD2 PHE A 35 16.810 3.728 -15.669 1.00 11.52 H new ATOM 0 HE1 PHE A 35 16.571 6.408 -19.787 1.00 34.05 H new ATOM 0 HE2 PHE A 35 14.892 3.483 -17.183 1.00 54.11 H new ATOM 0 HZ PHE A 35 14.766 4.827 -19.241 1.00 3.33 H new ATOM 498 N VAL A 36 21.800 3.632 -14.590 1.00 22.11 N ATOM 499 CA VAL A 36 23.253 3.701 -14.505 1.00 52.11 C ATOM 500 C VAL A 36 23.901 2.504 -15.195 1.00 34.24 C ATOM 501 O VAL A 36 24.015 2.470 -16.420 1.00 61.01 O ATOM 502 CB VAL A 36 23.727 3.754 -13.040 1.00 40.34 C ATOM 503 CG1 VAL A 36 23.126 2.607 -12.243 1.00 51.31 C ATOM 504 CG2 VAL A 36 25.247 3.725 -12.972 1.00 54.03 C ATOM 0 H VAL A 36 21.355 3.142 -13.814 1.00 22.11 H new ATOM 0 HA VAL A 36 23.557 4.617 -15.011 1.00 52.11 H new ATOM 0 HB VAL A 36 23.384 4.689 -12.598 1.00 40.34 H new ATOM 0 HG11 VAL A 36 23.472 2.661 -11.211 1.00 51.31 H new ATOM 0 HG12 VAL A 36 22.039 2.679 -12.265 1.00 51.31 H new ATOM 0 HG13 VAL A 36 23.436 1.658 -12.681 1.00 51.31 H new ATOM 0 HG21 VAL A 36 25.565 3.763 -11.930 1.00 54.03 H new ATOM 0 HG22 VAL A 36 25.614 2.807 -13.430 1.00 54.03 H new ATOM 0 HG23 VAL A 36 25.652 4.584 -13.507 1.00 54.03 H new TER 514 VAL A 36