USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 292 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 ASP N :NH3+ -165:sc= 0.188 (180deg=0.0997) USER MOD Single : A 5 SER OG : rot 63:sc= 0.922 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.00314 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -2.44 K(o=-2.4,f=-8.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.567 X(o=-0.57,f=-0.093) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -14.002 -7.620 -2.402 1.00 35.24 N ATOM 2 CA ASP A 1 -12.766 -6.860 -2.547 1.00 22.45 C ATOM 3 C ASP A 1 -11.620 -7.767 -2.986 1.00 44.14 C ATOM 4 O ASP A 1 -11.748 -8.992 -2.986 1.00 52.31 O ATOM 5 CB ASP A 1 -12.410 -6.169 -1.230 1.00 3.31 C ATOM 6 CG ASP A 1 -13.623 -5.570 -0.545 1.00 2.53 C ATOM 7 OD1 ASP A 1 -14.547 -5.124 -1.257 1.00 11.33 O ATOM 8 OD2 ASP A 1 -13.648 -5.547 0.703 1.00 22.42 O ATOM 0 H1 ASP A 1 -14.809 -6.965 -2.355 1.00 35.24 H new ATOM 0 H2 ASP A 1 -14.118 -8.254 -3.218 1.00 35.24 H new ATOM 0 H3 ASP A 1 -13.962 -8.184 -1.529 1.00 35.24 H new ATOM 0 HA ASP A 1 -12.921 -6.102 -3.315 1.00 22.45 H new ATOM 0 HB2 ASP A 1 -11.937 -6.889 -0.562 1.00 3.31 H new ATOM 0 HB3 ASP A 1 -11.679 -5.383 -1.421 1.00 3.31 H new ATOM 13 N PHE A 2 -10.499 -7.158 -3.360 1.00 14.42 N ATOM 14 CA PHE A 2 -9.331 -7.910 -3.803 1.00 12.10 C ATOM 15 C PHE A 2 -8.371 -8.156 -2.643 1.00 55.55 C ATOM 16 O PHE A 2 -8.402 -7.469 -1.622 1.00 3.42 O ATOM 17 CB PHE A 2 -8.612 -7.159 -4.925 1.00 22.32 C ATOM 18 CG PHE A 2 -9.183 -7.428 -6.288 1.00 71.31 C ATOM 19 CD1 PHE A 2 -9.325 -8.726 -6.750 1.00 34.41 C ATOM 20 CD2 PHE A 2 -9.578 -6.383 -7.107 1.00 54.23 C ATOM 21 CE1 PHE A 2 -9.849 -8.976 -8.004 1.00 32.12 C ATOM 22 CE2 PHE A 2 -10.104 -6.626 -8.362 1.00 4.34 C ATOM 23 CZ PHE A 2 -10.241 -7.925 -8.810 1.00 24.33 C ATOM 0 H PHE A 2 -10.375 -6.146 -3.365 1.00 14.42 H new ATOM 0 HA PHE A 2 -9.671 -8.874 -4.180 1.00 12.10 H new ATOM 0 HB2 PHE A 2 -8.661 -6.089 -4.724 1.00 22.32 H new ATOM 0 HB3 PHE A 2 -7.558 -7.437 -4.920 1.00 22.32 H new ATOM 0 HD1 PHE A 2 -9.023 -9.552 -6.123 1.00 34.41 H new ATOM 0 HD2 PHE A 2 -9.474 -5.365 -6.761 1.00 54.23 H new ATOM 0 HE1 PHE A 2 -9.952 -9.993 -8.354 1.00 32.12 H new ATOM 0 HE2 PHE A 2 -10.407 -5.802 -8.991 1.00 4.34 H new ATOM 0 HZ PHE A 2 -10.654 -8.119 -9.789 1.00 24.33 H new ATOM 33 N PRO A 3 -7.496 -9.160 -2.802 1.00 11.21 N ATOM 34 CA PRO A 3 -6.510 -9.521 -1.779 1.00 72.41 C ATOM 35 C PRO A 3 -5.420 -8.465 -1.627 1.00 53.32 C ATOM 36 O PRO A 3 -5.249 -7.605 -2.493 1.00 24.44 O ATOM 37 CB PRO A 3 -5.917 -10.830 -2.305 1.00 60.33 C ATOM 38 CG PRO A 3 -6.118 -10.772 -3.780 1.00 11.42 C ATOM 39 CD PRO A 3 -7.403 -10.020 -3.994 1.00 64.14 C ATOM 0 HA PRO A 3 -6.961 -9.608 -0.790 1.00 72.41 H new ATOM 0 HB2 PRO A 3 -4.860 -10.915 -2.053 1.00 60.33 H new ATOM 0 HB3 PRO A 3 -6.419 -11.695 -1.871 1.00 60.33 H new ATOM 0 HG2 PRO A 3 -5.284 -10.267 -4.268 1.00 11.42 H new ATOM 0 HG3 PRO A 3 -6.177 -11.774 -4.206 1.00 11.42 H new ATOM 0 HD2 PRO A 3 -7.377 -9.433 -4.912 1.00 64.14 H new ATOM 0 HD3 PRO A 3 -8.256 -10.695 -4.071 1.00 64.14 H new ATOM 47 N LEU A 4 -4.686 -8.535 -0.523 1.00 51.03 N ATOM 48 CA LEU A 4 -3.610 -7.585 -0.257 1.00 34.22 C ATOM 49 C LEU A 4 -2.546 -7.648 -1.349 1.00 15.15 C ATOM 50 O LEU A 4 -2.499 -8.598 -2.130 1.00 13.14 O ATOM 51 CB LEU A 4 -2.976 -7.870 1.106 1.00 35.12 C ATOM 52 CG LEU A 4 -3.936 -7.916 2.295 1.00 1.20 C ATOM 53 CD1 LEU A 4 -3.300 -8.650 3.466 1.00 42.04 C ATOM 54 CD2 LEU A 4 -4.346 -6.509 2.705 1.00 55.31 C ATOM 0 H LEU A 4 -4.815 -9.239 0.203 1.00 51.03 H new ATOM 0 HA LEU A 4 -4.038 -6.582 -0.249 1.00 34.22 H new ATOM 0 HB2 LEU A 4 -2.454 -8.825 1.049 1.00 35.12 H new ATOM 0 HB3 LEU A 4 -2.223 -7.106 1.301 1.00 35.12 H new ATOM 0 HG LEU A 4 -4.831 -8.460 1.994 1.00 1.20 H new ATOM 0 HD11 LEU A 4 -3.998 -8.673 4.303 1.00 42.04 H new ATOM 0 HD12 LEU A 4 -3.057 -9.670 3.168 1.00 42.04 H new ATOM 0 HD13 LEU A 4 -2.389 -8.134 3.767 1.00 42.04 H new ATOM 0 HD21 LEU A 4 -5.029 -6.562 3.553 1.00 55.31 H new ATOM 0 HD22 LEU A 4 -3.460 -5.940 2.988 1.00 55.31 H new ATOM 0 HD23 LEU A 4 -4.842 -6.016 1.869 1.00 55.31 H new ATOM 66 N SER A 5 -1.692 -6.630 -1.395 1.00 14.35 N ATOM 67 CA SER A 5 -0.630 -6.569 -2.391 1.00 75.15 C ATOM 68 C SER A 5 0.732 -6.403 -1.723 1.00 32.21 C ATOM 69 O SER A 5 0.821 -6.157 -0.520 1.00 52.01 O ATOM 70 CB SER A 5 -0.878 -5.413 -3.362 1.00 53.13 C ATOM 71 OG SER A 5 -2.248 -5.050 -3.384 1.00 13.30 O ATOM 0 H SER A 5 -1.715 -5.837 -0.754 1.00 14.35 H new ATOM 0 HA SER A 5 -0.632 -7.507 -2.946 1.00 75.15 H new ATOM 0 HB2 SER A 5 -0.275 -4.553 -3.070 1.00 53.13 H new ATOM 0 HB3 SER A 5 -0.559 -5.701 -4.364 1.00 53.13 H new ATOM 0 HG SER A 5 -2.516 -4.730 -2.497 1.00 13.30 H new ATOM 77 N LYS A 6 1.791 -6.541 -2.514 1.00 4.10 N ATOM 78 CA LYS A 6 3.149 -6.407 -2.002 1.00 65.22 C ATOM 79 C LYS A 6 3.678 -4.994 -2.226 1.00 40.23 C ATOM 80 O LYS A 6 3.030 -4.176 -2.878 1.00 73.42 O ATOM 81 CB LYS A 6 4.074 -7.422 -2.677 1.00 74.42 C ATOM 82 CG LYS A 6 4.554 -6.987 -4.052 1.00 14.34 C ATOM 83 CD LYS A 6 4.531 -8.140 -5.042 1.00 45.31 C ATOM 84 CE LYS A 6 5.874 -8.853 -5.094 1.00 21.54 C ATOM 85 NZ LYS A 6 6.177 -9.364 -6.460 1.00 52.34 N ATOM 0 H LYS A 6 1.734 -6.745 -3.512 1.00 4.10 H new ATOM 0 HA LYS A 6 3.127 -6.602 -0.930 1.00 65.22 H new ATOM 0 HB2 LYS A 6 4.939 -7.594 -2.037 1.00 74.42 H new ATOM 0 HB3 LYS A 6 3.550 -8.374 -2.768 1.00 74.42 H new ATOM 0 HG2 LYS A 6 3.923 -6.178 -4.420 1.00 14.34 H new ATOM 0 HG3 LYS A 6 5.567 -6.591 -3.976 1.00 14.34 H new ATOM 0 HD2 LYS A 6 3.752 -8.848 -4.760 1.00 45.31 H new ATOM 0 HD3 LYS A 6 4.278 -7.765 -6.034 1.00 45.31 H new ATOM 0 HE2 LYS A 6 6.661 -8.168 -4.779 1.00 21.54 H new ATOM 0 HE3 LYS A 6 5.872 -9.683 -4.388 1.00 21.54 H new ATOM 0 HZ1 LYS A 6 7.100 -9.843 -6.455 1.00 52.34 H new ATOM 0 HZ2 LYS A 6 5.439 -10.037 -6.751 1.00 52.34 H new ATOM 0 HZ3 LYS A 6 6.204 -8.569 -7.130 1.00 52.34 H new ATOM 99 N GLU A 7 4.859 -4.714 -1.681 1.00 31.10 N ATOM 100 CA GLU A 7 5.473 -3.399 -1.824 1.00 20.43 C ATOM 101 C GLU A 7 5.500 -2.967 -3.287 1.00 25.12 C ATOM 102 O GLU A 7 5.802 -3.764 -4.176 1.00 3.12 O ATOM 103 CB GLU A 7 6.894 -3.412 -1.258 1.00 22.12 C ATOM 104 CG GLU A 7 7.830 -4.363 -1.985 1.00 22.24 C ATOM 105 CD GLU A 7 8.380 -5.447 -1.079 1.00 4.12 C ATOM 106 OE1 GLU A 7 9.301 -5.149 -0.288 1.00 34.11 O ATOM 107 OE2 GLU A 7 7.890 -6.593 -1.158 1.00 65.15 O ATOM 0 H GLU A 7 5.408 -5.380 -1.137 1.00 31.10 H new ATOM 0 HA GLU A 7 4.873 -2.683 -1.263 1.00 20.43 H new ATOM 0 HB2 GLU A 7 7.305 -2.403 -1.307 1.00 22.12 H new ATOM 0 HB3 GLU A 7 6.854 -3.689 -0.205 1.00 22.12 H new ATOM 0 HG2 GLU A 7 7.298 -4.825 -2.817 1.00 22.24 H new ATOM 0 HG3 GLU A 7 8.658 -3.797 -2.411 1.00 22.24 H new ATOM 114 N TYR A 8 5.182 -1.701 -3.530 1.00 1.40 N ATOM 115 CA TYR A 8 5.167 -1.162 -4.884 1.00 54.31 C ATOM 116 C TYR A 8 4.133 -1.882 -5.744 1.00 55.01 C ATOM 117 O TYR A 8 4.460 -2.432 -6.795 1.00 34.24 O ATOM 118 CB TYR A 8 6.552 -1.286 -5.521 1.00 1.31 C ATOM 119 CG TYR A 8 7.662 -0.710 -4.672 1.00 1.02 C ATOM 120 CD1 TYR A 8 7.492 0.488 -3.990 1.00 52.01 C ATOM 121 CD2 TYR A 8 8.882 -1.364 -4.551 1.00 73.24 C ATOM 122 CE1 TYR A 8 8.503 1.020 -3.213 1.00 24.45 C ATOM 123 CE2 TYR A 8 9.900 -0.842 -3.776 1.00 52.31 C ATOM 124 CZ TYR A 8 9.706 0.349 -3.109 1.00 55.21 C ATOM 125 OH TYR A 8 10.716 0.874 -2.337 1.00 11.02 O ATOM 0 H TYR A 8 4.931 -1.028 -2.806 1.00 1.40 H new ATOM 0 HA TYR A 8 4.895 -0.108 -4.826 1.00 54.31 H new ATOM 0 HB2 TYR A 8 6.762 -2.338 -5.713 1.00 1.31 H new ATOM 0 HB3 TYR A 8 6.545 -0.781 -6.487 1.00 1.31 H new ATOM 0 HD1 TYR A 8 6.552 1.014 -4.069 1.00 52.01 H new ATOM 0 HD2 TYR A 8 9.037 -2.297 -5.072 1.00 73.24 H new ATOM 0 HE1 TYR A 8 8.354 1.954 -2.691 1.00 24.45 H new ATOM 0 HE2 TYR A 8 10.842 -1.364 -3.693 1.00 52.31 H new ATOM 0 HH TYR A 8 11.495 0.280 -2.369 1.00 11.02 H new ATOM 135 N GLU A 9 2.883 -1.872 -5.290 1.00 44.02 N ATOM 136 CA GLU A 9 1.801 -2.523 -6.018 1.00 11.14 C ATOM 137 C GLU A 9 0.538 -1.667 -5.997 1.00 62.34 C ATOM 138 O GLU A 9 0.338 -0.860 -5.090 1.00 1.32 O ATOM 139 CB GLU A 9 1.507 -3.899 -5.415 1.00 73.14 C ATOM 140 CG GLU A 9 0.802 -4.845 -6.373 1.00 13.22 C ATOM 141 CD GLU A 9 1.564 -5.038 -7.669 1.00 31.11 C ATOM 142 OE1 GLU A 9 2.511 -5.853 -7.686 1.00 43.51 O ATOM 143 OE2 GLU A 9 1.214 -4.375 -8.669 1.00 45.51 O ATOM 0 H GLU A 9 2.595 -1.420 -4.422 1.00 44.02 H new ATOM 0 HA GLU A 9 2.118 -2.647 -7.054 1.00 11.14 H new ATOM 0 HB2 GLU A 9 2.444 -4.353 -5.093 1.00 73.14 H new ATOM 0 HB3 GLU A 9 0.892 -3.772 -4.524 1.00 73.14 H new ATOM 0 HG2 GLU A 9 0.666 -5.812 -5.888 1.00 13.22 H new ATOM 0 HG3 GLU A 9 -0.192 -4.457 -6.595 1.00 13.22 H new ATOM 150 N SER A 10 -0.309 -1.848 -7.005 1.00 3.24 N ATOM 151 CA SER A 10 -1.550 -1.089 -7.105 1.00 32.35 C ATOM 152 C SER A 10 -2.334 -1.154 -5.798 1.00 0.41 C ATOM 153 O SER A 10 -2.414 -2.203 -5.159 1.00 34.22 O ATOM 154 CB SER A 10 -2.408 -1.625 -8.254 1.00 20.11 C ATOM 155 OG SER A 10 -2.378 -3.041 -8.297 1.00 4.31 O ATOM 0 H SER A 10 -0.159 -2.513 -7.764 1.00 3.24 H new ATOM 0 HA SER A 10 -1.295 -0.048 -7.304 1.00 32.35 H new ATOM 0 HB2 SER A 10 -3.436 -1.284 -8.134 1.00 20.11 H new ATOM 0 HB3 SER A 10 -2.047 -1.222 -9.200 1.00 20.11 H new ATOM 0 HG SER A 10 -2.935 -3.358 -9.038 1.00 4.31 H new ATOM 161 N CYS A 11 -2.911 -0.023 -5.405 1.00 4.21 N ATOM 162 CA CYS A 11 -3.688 0.053 -4.174 1.00 22.34 C ATOM 163 C CYS A 11 -5.133 0.443 -4.466 1.00 15.21 C ATOM 164 O CYS A 11 -6.026 0.217 -3.649 1.00 32.22 O ATOM 165 CB CYS A 11 -3.060 1.062 -3.211 1.00 23.12 C ATOM 166 SG CYS A 11 -3.929 1.208 -1.616 1.00 24.24 S ATOM 0 H CYS A 11 -2.855 0.854 -5.922 1.00 4.21 H new ATOM 0 HA CYS A 11 -3.683 -0.933 -3.710 1.00 22.34 H new ATOM 0 HB2 CYS A 11 -2.025 0.774 -3.024 1.00 23.12 H new ATOM 0 HB3 CYS A 11 -3.037 2.040 -3.691 1.00 23.12 H new ATOM 171 N VAL A 12 -5.357 1.032 -5.637 1.00 41.03 N ATOM 172 CA VAL A 12 -6.693 1.454 -6.040 1.00 5.43 C ATOM 173 C VAL A 12 -7.735 0.406 -5.665 1.00 21.10 C ATOM 174 O VAL A 12 -7.722 -0.711 -6.184 1.00 63.14 O ATOM 175 CB VAL A 12 -6.766 1.717 -7.554 1.00 14.00 C ATOM 176 CG1 VAL A 12 -6.117 0.579 -8.327 1.00 45.14 C ATOM 177 CG2 VAL A 12 -8.210 1.913 -7.992 1.00 11.44 C ATOM 0 H VAL A 12 -4.629 1.228 -6.324 1.00 41.03 H new ATOM 0 HA VAL A 12 -6.907 2.381 -5.509 1.00 5.43 H new ATOM 0 HB VAL A 12 -6.216 2.632 -7.772 1.00 14.00 H new ATOM 0 HG11 VAL A 12 -6.179 0.784 -9.396 1.00 45.14 H new ATOM 0 HG12 VAL A 12 -5.071 0.491 -8.034 1.00 45.14 H new ATOM 0 HG13 VAL A 12 -6.636 -0.354 -8.106 1.00 45.14 H new ATOM 0 HG21 VAL A 12 -8.243 2.098 -9.066 1.00 11.44 H new ATOM 0 HG22 VAL A 12 -8.785 1.017 -7.761 1.00 11.44 H new ATOM 0 HG23 VAL A 12 -8.638 2.765 -7.464 1.00 11.44 H new ATOM 187 N ARG A 13 -8.639 0.773 -4.763 1.00 2.33 N ATOM 188 CA ARG A 13 -9.689 -0.136 -4.318 1.00 35.21 C ATOM 189 C ARG A 13 -10.321 -0.858 -5.505 1.00 43.14 C ATOM 190 O ARG A 13 -10.271 -0.393 -6.644 1.00 14.02 O ATOM 191 CB ARG A 13 -10.763 0.631 -3.544 1.00 60.13 C ATOM 192 CG ARG A 13 -10.412 0.862 -2.084 1.00 64.15 C ATOM 193 CD ARG A 13 -11.642 1.225 -1.267 1.00 43.42 C ATOM 194 NE ARG A 13 -12.312 0.043 -0.732 1.00 4.23 N ATOM 195 CZ ARG A 13 -13.536 0.062 -0.215 1.00 23.52 C ATOM 196 NH1 ARG A 13 -14.220 1.196 -0.165 1.00 33.31 N ATOM 197 NH2 ARG A 13 -14.078 -1.056 0.251 1.00 45.35 N ATOM 0 H ARG A 13 -8.666 1.694 -4.326 1.00 2.33 H new ATOM 0 HA ARG A 13 -9.238 -0.879 -3.660 1.00 35.21 H new ATOM 0 HB2 ARG A 13 -10.928 1.594 -4.026 1.00 60.13 H new ATOM 0 HB3 ARG A 13 -11.702 0.081 -3.601 1.00 60.13 H new ATOM 0 HG2 ARG A 13 -9.952 -0.037 -1.672 1.00 64.15 H new ATOM 0 HG3 ARG A 13 -9.674 1.661 -2.008 1.00 64.15 H new ATOM 0 HD2 ARG A 13 -11.351 1.880 -0.446 1.00 43.42 H new ATOM 0 HD3 ARG A 13 -12.339 1.786 -1.890 1.00 43.42 H new ATOM 0 HE ARG A 13 -11.813 -0.846 -0.756 1.00 4.23 H new ATOM 0 HH11 ARG A 13 -13.807 2.057 -0.524 1.00 33.31 H new ATOM 0 HH12 ARG A 13 -15.159 1.208 0.232 1.00 33.31 H new ATOM 0 HH21 ARG A 13 -13.555 -1.931 0.213 1.00 45.35 H new ATOM 0 HH22 ARG A 13 -15.018 -1.040 0.648 1.00 45.35 H new ATOM 211 N PRO A 14 -10.928 -2.023 -5.234 1.00 40.02 N ATOM 212 CA PRO A 14 -10.992 -2.586 -3.882 1.00 32.35 C ATOM 213 C PRO A 14 -9.632 -3.069 -3.390 1.00 41.24 C ATOM 214 O PRO A 14 -9.482 -3.453 -2.231 1.00 23.13 O ATOM 215 CB PRO A 14 -11.955 -3.766 -4.035 1.00 33.54 C ATOM 216 CG PRO A 14 -11.854 -4.154 -5.471 1.00 41.34 C ATOM 217 CD PRO A 14 -11.598 -2.880 -6.227 1.00 41.44 C ATOM 0 HA PRO A 14 -11.314 -1.847 -3.148 1.00 32.35 H new ATOM 0 HB2 PRO A 14 -11.676 -4.592 -3.381 1.00 33.54 H new ATOM 0 HB3 PRO A 14 -12.974 -3.482 -3.772 1.00 33.54 H new ATOM 0 HG2 PRO A 14 -11.046 -4.869 -5.626 1.00 41.34 H new ATOM 0 HG3 PRO A 14 -12.772 -4.632 -5.812 1.00 41.34 H new ATOM 0 HD2 PRO A 14 -10.969 -3.051 -7.100 1.00 41.44 H new ATOM 0 HD3 PRO A 14 -12.525 -2.432 -6.585 1.00 41.44 H new ATOM 225 N ARG A 15 -8.644 -3.046 -4.278 1.00 72.33 N ATOM 226 CA ARG A 15 -7.296 -3.481 -3.935 1.00 1.35 C ATOM 227 C ARG A 15 -6.857 -2.886 -2.600 1.00 64.55 C ATOM 228 O ARG A 15 -7.415 -1.892 -2.137 1.00 54.41 O ATOM 229 CB ARG A 15 -6.311 -3.081 -5.033 1.00 34.43 C ATOM 230 CG ARG A 15 -6.741 -3.515 -6.425 1.00 2.02 C ATOM 231 CD ARG A 15 -5.651 -3.255 -7.453 1.00 44.41 C ATOM 232 NE ARG A 15 -5.720 -4.189 -8.573 1.00 12.20 N ATOM 233 CZ ARG A 15 -6.549 -4.040 -9.602 1.00 63.31 C ATOM 234 NH1 ARG A 15 -7.371 -3.002 -9.651 1.00 1.43 N ATOM 235 NH2 ARG A 15 -6.554 -4.932 -10.584 1.00 20.20 N ATOM 0 H ARG A 15 -8.752 -2.730 -5.242 1.00 72.33 H new ATOM 0 HA ARG A 15 -7.304 -4.567 -3.845 1.00 1.35 H new ATOM 0 HB2 ARG A 15 -6.187 -1.998 -5.021 1.00 34.43 H new ATOM 0 HB3 ARG A 15 -5.336 -3.516 -4.811 1.00 34.43 H new ATOM 0 HG2 ARG A 15 -6.988 -4.577 -6.416 1.00 2.02 H new ATOM 0 HG3 ARG A 15 -7.647 -2.980 -6.710 1.00 2.02 H new ATOM 0 HD2 ARG A 15 -5.741 -2.235 -7.826 1.00 44.41 H new ATOM 0 HD3 ARG A 15 -4.675 -3.335 -6.974 1.00 44.41 H new ATOM 0 HE ARG A 15 -5.100 -4.999 -8.566 1.00 12.20 H new ATOM 0 HH11 ARG A 15 -7.369 -2.314 -8.898 1.00 1.43 H new ATOM 0 HH12 ARG A 15 -8.006 -2.891 -10.442 1.00 1.43 H new ATOM 0 HH21 ARG A 15 -5.922 -5.732 -10.550 1.00 20.20 H new ATOM 0 HH22 ARG A 15 -7.190 -4.818 -11.373 1.00 20.20 H new ATOM 249 N LYS A 16 -5.851 -3.501 -1.985 1.00 74.32 N ATOM 250 CA LYS A 16 -5.335 -3.032 -0.706 1.00 4.31 C ATOM 251 C LYS A 16 -3.881 -3.455 -0.517 1.00 54.44 C ATOM 252 O LYS A 16 -3.461 -4.502 -1.008 1.00 31.40 O ATOM 253 CB LYS A 16 -6.188 -3.576 0.443 1.00 31.45 C ATOM 254 CG LYS A 16 -7.341 -2.665 0.829 1.00 31.21 C ATOM 255 CD LYS A 16 -8.070 -3.180 2.059 1.00 72.35 C ATOM 256 CE LYS A 16 -7.495 -2.588 3.336 1.00 51.23 C ATOM 257 NZ LYS A 16 -8.235 -3.048 4.543 1.00 71.12 N ATOM 0 H LYS A 16 -5.378 -4.326 -2.353 1.00 74.32 H new ATOM 0 HA LYS A 16 -5.382 -1.943 -0.702 1.00 4.31 H new ATOM 0 HB2 LYS A 16 -6.585 -4.551 0.160 1.00 31.45 H new ATOM 0 HB3 LYS A 16 -5.552 -3.732 1.314 1.00 31.45 H new ATOM 0 HG2 LYS A 16 -6.964 -1.661 1.022 1.00 31.21 H new ATOM 0 HG3 LYS A 16 -8.040 -2.588 -0.004 1.00 31.21 H new ATOM 0 HD2 LYS A 16 -9.129 -2.932 1.986 1.00 72.35 H new ATOM 0 HD3 LYS A 16 -7.999 -4.267 2.097 1.00 72.35 H new ATOM 0 HE2 LYS A 16 -6.445 -2.868 3.425 1.00 51.23 H new ATOM 0 HE3 LYS A 16 -7.532 -1.500 3.280 1.00 51.23 H new ATOM 0 HZ1 LYS A 16 -7.812 -2.622 5.393 1.00 71.12 H new ATOM 0 HZ2 LYS A 16 -9.231 -2.759 4.470 1.00 71.12 H new ATOM 0 HZ3 LYS A 16 -8.179 -4.084 4.611 1.00 71.12 H new ATOM 271 N CYS A 17 -3.119 -2.634 0.198 1.00 11.13 N ATOM 272 CA CYS A 17 -1.713 -2.924 0.453 1.00 54.52 C ATOM 273 C CYS A 17 -1.500 -3.349 1.902 1.00 44.13 C ATOM 274 O CYS A 17 -1.650 -2.547 2.825 1.00 22.32 O ATOM 275 CB CYS A 17 -0.854 -1.698 0.137 1.00 40.23 C ATOM 276 SG CYS A 17 -0.793 -1.269 -1.633 1.00 53.52 S ATOM 0 H CYS A 17 -3.452 -1.763 0.611 1.00 11.13 H new ATOM 0 HA CYS A 17 -1.413 -3.747 -0.196 1.00 54.52 H new ATOM 0 HB2 CYS A 17 -1.240 -0.844 0.694 1.00 40.23 H new ATOM 0 HB3 CYS A 17 0.161 -1.878 0.492 1.00 40.23 H new ATOM 281 N LYS A 18 -1.146 -4.615 2.096 1.00 1.33 N ATOM 282 CA LYS A 18 -0.909 -5.148 3.432 1.00 15.30 C ATOM 283 C LYS A 18 0.088 -4.281 4.195 1.00 2.00 C ATOM 284 O LYS A 18 1.071 -3.789 3.640 1.00 3.34 O ATOM 285 CB LYS A 18 -0.390 -6.585 3.346 1.00 33.23 C ATOM 286 CG LYS A 18 0.092 -7.138 4.676 1.00 22.30 C ATOM 287 CD LYS A 18 0.949 -8.378 4.485 1.00 62.53 C ATOM 288 CE LYS A 18 0.169 -9.499 3.816 1.00 33.21 C ATOM 289 NZ LYS A 18 0.993 -10.729 3.654 1.00 34.10 N ATOM 0 H LYS A 18 -1.017 -5.292 1.344 1.00 1.33 H new ATOM 0 HA LYS A 18 -1.856 -5.142 3.971 1.00 15.30 H new ATOM 0 HB2 LYS A 18 -1.183 -7.226 2.961 1.00 33.23 H new ATOM 0 HB3 LYS A 18 0.429 -6.624 2.627 1.00 33.23 H new ATOM 0 HG2 LYS A 18 0.666 -6.375 5.202 1.00 22.30 H new ATOM 0 HG3 LYS A 18 -0.766 -7.380 5.303 1.00 22.30 H new ATOM 0 HD2 LYS A 18 1.821 -8.129 3.880 1.00 62.53 H new ATOM 0 HD3 LYS A 18 1.319 -8.718 5.452 1.00 62.53 H new ATOM 0 HE2 LYS A 18 -0.716 -9.730 4.409 1.00 33.21 H new ATOM 0 HE3 LYS A 18 -0.181 -9.165 2.839 1.00 33.21 H new ATOM 0 HZ1 LYS A 18 0.425 -11.469 3.194 1.00 34.10 H new ATOM 0 HZ2 LYS A 18 1.824 -10.515 3.067 1.00 34.10 H new ATOM 0 HZ3 LYS A 18 1.306 -11.063 4.588 1.00 34.10 H new ATOM 303 N PRO A 19 -0.168 -4.090 5.497 1.00 0.54 N ATOM 304 CA PRO A 19 0.697 -3.284 6.364 1.00 0.30 C ATOM 305 C PRO A 19 2.041 -3.954 6.627 1.00 62.53 C ATOM 306 O PRO A 19 2.252 -5.124 6.304 1.00 71.52 O ATOM 307 CB PRO A 19 -0.107 -3.172 7.663 1.00 33.32 C ATOM 308 CG PRO A 19 -0.990 -4.372 7.666 1.00 35.23 C ATOM 309 CD PRO A 19 -1.322 -4.646 6.225 1.00 61.41 C ATOM 0 HA PRO A 19 0.942 -2.322 5.913 1.00 0.30 H new ATOM 0 HB2 PRO A 19 0.548 -3.160 8.534 1.00 33.32 H new ATOM 0 HB3 PRO A 19 -0.690 -2.251 7.690 1.00 33.32 H new ATOM 0 HG2 PRO A 19 -0.486 -5.226 8.120 1.00 35.23 H new ATOM 0 HG3 PRO A 19 -1.894 -4.190 8.247 1.00 35.23 H new ATOM 0 HD2 PRO A 19 -1.440 -5.713 6.036 1.00 61.41 H new ATOM 0 HD3 PRO A 19 -2.254 -4.164 5.929 1.00 61.41 H new ATOM 317 N PRO A 20 2.973 -3.199 7.227 1.00 34.30 N ATOM 318 CA PRO A 20 2.733 -1.806 7.615 1.00 73.34 C ATOM 319 C PRO A 20 2.617 -0.880 6.409 1.00 64.14 C ATOM 320 O PRO A 20 2.273 0.294 6.546 1.00 54.53 O ATOM 321 CB PRO A 20 3.970 -1.451 8.445 1.00 13.45 C ATOM 322 CG PRO A 20 5.033 -2.372 7.953 1.00 51.32 C ATOM 323 CD PRO A 20 4.333 -3.646 7.571 1.00 24.41 C ATOM 0 HA PRO A 20 1.793 -1.689 8.154 1.00 73.34 H new ATOM 0 HB2 PRO A 20 4.254 -0.408 8.306 1.00 13.45 H new ATOM 0 HB3 PRO A 20 3.786 -1.592 9.510 1.00 13.45 H new ATOM 0 HG2 PRO A 20 5.556 -1.943 7.098 1.00 51.32 H new ATOM 0 HG3 PRO A 20 5.780 -2.554 8.726 1.00 51.32 H new ATOM 0 HD2 PRO A 20 4.821 -4.135 6.728 1.00 24.41 H new ATOM 0 HD3 PRO A 20 4.325 -4.362 8.393 1.00 24.41 H new ATOM 331 N LEU A 21 2.909 -1.414 5.228 1.00 0.30 N ATOM 332 CA LEU A 21 2.837 -0.635 3.997 1.00 60.42 C ATOM 333 C LEU A 21 1.592 0.245 3.981 1.00 12.13 C ATOM 334 O LEU A 21 0.513 -0.178 4.401 1.00 64.14 O ATOM 335 CB LEU A 21 2.835 -1.564 2.782 1.00 75.11 C ATOM 336 CG LEU A 21 3.858 -2.700 2.803 1.00 20.43 C ATOM 337 CD1 LEU A 21 3.752 -3.538 1.539 1.00 31.22 C ATOM 338 CD2 LEU A 21 5.266 -2.146 2.961 1.00 64.44 C ATOM 0 H LEU A 21 3.198 -2.383 5.097 1.00 0.30 H new ATOM 0 HA LEU A 21 3.715 0.010 3.952 1.00 60.42 H new ATOM 0 HB2 LEU A 21 1.841 -1.999 2.685 1.00 75.11 H new ATOM 0 HB3 LEU A 21 3.008 -0.962 1.890 1.00 75.11 H new ATOM 0 HG LEU A 21 3.643 -3.341 3.658 1.00 20.43 H new ATOM 0 HD11 LEU A 21 4.488 -4.341 1.572 1.00 31.22 H new ATOM 0 HD12 LEU A 21 2.752 -3.965 1.468 1.00 31.22 H new ATOM 0 HD13 LEU A 21 3.940 -2.909 0.669 1.00 31.22 H new ATOM 0 HD21 LEU A 21 5.981 -2.968 2.974 1.00 64.44 H new ATOM 0 HD22 LEU A 21 5.492 -1.482 2.126 1.00 64.44 H new ATOM 0 HD23 LEU A 21 5.335 -1.590 3.896 1.00 64.44 H new ATOM 350 N LYS A 22 1.744 1.470 3.491 1.00 63.24 N ATOM 351 CA LYS A 22 0.633 2.410 3.417 1.00 14.13 C ATOM 352 C LYS A 22 0.385 2.846 1.976 1.00 54.13 C ATOM 353 O LYS A 22 1.222 2.632 1.099 1.00 24.52 O ATOM 354 CB LYS A 22 0.913 3.634 4.291 1.00 75.15 C ATOM 355 CG LYS A 22 0.914 3.332 5.779 1.00 24.13 C ATOM 356 CD LYS A 22 -0.476 3.469 6.377 1.00 52.25 C ATOM 357 CE LYS A 22 -0.426 3.524 7.897 1.00 73.25 C ATOM 358 NZ LYS A 22 -0.346 4.924 8.398 1.00 24.30 N ATOM 0 H LYS A 22 2.628 1.836 3.138 1.00 63.24 H new ATOM 0 HA LYS A 22 -0.261 1.907 3.785 1.00 14.13 H new ATOM 0 HB2 LYS A 22 1.880 4.054 4.014 1.00 75.15 H new ATOM 0 HB3 LYS A 22 0.162 4.397 4.084 1.00 75.15 H new ATOM 0 HG2 LYS A 22 1.285 2.321 5.946 1.00 24.13 H new ATOM 0 HG3 LYS A 22 1.599 4.010 6.288 1.00 24.13 H new ATOM 0 HD2 LYS A 22 -0.950 4.373 5.995 1.00 52.25 H new ATOM 0 HD3 LYS A 22 -1.093 2.627 6.062 1.00 52.25 H new ATOM 0 HE2 LYS A 22 -1.313 3.041 8.307 1.00 73.25 H new ATOM 0 HE3 LYS A 22 0.437 2.961 8.253 1.00 73.25 H new ATOM 0 HZ1 LYS A 22 -0.314 4.919 9.437 1.00 24.30 H new ATOM 0 HZ2 LYS A 22 0.514 5.377 8.027 1.00 24.30 H new ATOM 0 HZ3 LYS A 22 -1.182 5.455 8.080 1.00 24.30 H new ATOM 372 N CYS A 23 -0.768 3.462 1.739 1.00 35.15 N ATOM 373 CA CYS A 23 -1.126 3.929 0.405 1.00 13.30 C ATOM 374 C CYS A 23 -1.080 5.453 0.333 1.00 34.10 C ATOM 375 O CYS A 23 -1.372 6.140 1.311 1.00 55.24 O ATOM 376 CB CYS A 23 -2.522 3.432 0.025 1.00 12.31 C ATOM 377 SG CYS A 23 -2.637 1.625 -0.182 1.00 43.04 S ATOM 0 H CYS A 23 -1.471 3.650 2.454 1.00 35.15 H new ATOM 0 HA CYS A 23 -0.400 3.526 -0.301 1.00 13.30 H new ATOM 0 HB2 CYS A 23 -3.229 3.745 0.793 1.00 12.31 H new ATOM 0 HB3 CYS A 23 -2.827 3.914 -0.904 1.00 12.31 H new ATOM 382 N ASN A 24 -0.712 5.974 -0.834 1.00 5.41 N ATOM 383 CA ASN A 24 -0.627 7.416 -1.033 1.00 75.12 C ATOM 384 C ASN A 24 -1.382 7.836 -2.291 1.00 22.13 C ATOM 385 O ASN A 24 -2.127 7.047 -2.875 1.00 40.11 O ATOM 386 CB ASN A 24 0.836 7.853 -1.133 1.00 35.23 C ATOM 387 CG ASN A 24 1.444 7.532 -2.485 1.00 14.43 C ATOM 388 OD1 ASN A 24 1.659 8.422 -3.308 1.00 34.23 O ATOM 389 ND2 ASN A 24 1.723 6.256 -2.720 1.00 60.23 N ATOM 0 H ASN A 24 -0.468 5.419 -1.655 1.00 5.41 H new ATOM 0 HA ASN A 24 -1.087 7.904 -0.174 1.00 75.12 H new ATOM 0 HB2 ASN A 24 0.905 8.926 -0.952 1.00 35.23 H new ATOM 0 HB3 ASN A 24 1.414 7.360 -0.351 1.00 35.23 H new ATOM 0 HD21 ASN A 24 2.133 5.979 -3.612 1.00 60.23 H new ATOM 0 HD22 ASN A 24 1.528 5.552 -2.008 1.00 60.23 H new ATOM 396 N LYS A 25 -1.185 9.082 -2.704 1.00 53.02 N ATOM 397 CA LYS A 25 -1.844 9.608 -3.894 1.00 52.33 C ATOM 398 C LYS A 25 -1.548 8.737 -5.110 1.00 74.12 C ATOM 399 O LYS A 25 -2.345 8.669 -6.046 1.00 3.23 O ATOM 400 CB LYS A 25 -1.391 11.046 -4.161 1.00 4.12 C ATOM 401 CG LYS A 25 0.091 11.168 -4.472 1.00 4.52 C ATOM 402 CD LYS A 25 0.610 12.564 -4.169 1.00 11.51 C ATOM 403 CE LYS A 25 -0.043 13.607 -5.061 1.00 54.22 C ATOM 404 NZ LYS A 25 0.722 14.885 -5.074 1.00 60.23 N ATOM 0 H LYS A 25 -0.573 9.748 -2.232 1.00 53.02 H new ATOM 0 HA LYS A 25 -2.919 9.600 -3.716 1.00 52.33 H new ATOM 0 HB2 LYS A 25 -1.964 11.449 -4.996 1.00 4.12 H new ATOM 0 HB3 LYS A 25 -1.623 11.659 -3.290 1.00 4.12 H new ATOM 0 HG2 LYS A 25 0.648 10.436 -3.887 1.00 4.52 H new ATOM 0 HG3 LYS A 25 0.264 10.934 -5.523 1.00 4.52 H new ATOM 0 HD2 LYS A 25 0.418 12.806 -3.124 1.00 11.51 H new ATOM 0 HD3 LYS A 25 1.691 12.590 -4.308 1.00 11.51 H new ATOM 0 HE2 LYS A 25 -0.119 13.219 -6.077 1.00 54.22 H new ATOM 0 HE3 LYS A 25 -1.059 13.796 -4.715 1.00 54.22 H new ATOM 0 HZ1 LYS A 25 0.244 15.570 -5.694 1.00 60.23 H new ATOM 0 HZ2 LYS A 25 0.773 15.269 -4.109 1.00 60.23 H new ATOM 0 HZ3 LYS A 25 1.684 14.710 -5.429 1.00 60.23 H new ATOM 418 N ALA A 26 -0.398 8.071 -5.090 1.00 40.24 N ATOM 419 CA ALA A 26 0.001 7.202 -6.189 1.00 63.43 C ATOM 420 C ALA A 26 -0.700 5.851 -6.104 1.00 15.53 C ATOM 421 O ALA A 26 -0.342 4.910 -6.810 1.00 32.45 O ATOM 422 CB ALA A 26 1.511 7.016 -6.194 1.00 24.22 C ATOM 0 H ALA A 26 0.274 8.117 -4.324 1.00 40.24 H new ATOM 0 HA ALA A 26 -0.298 7.679 -7.122 1.00 63.43 H new ATOM 0 HB1 ALA A 26 1.795 6.364 -7.021 1.00 24.22 H new ATOM 0 HB2 ALA A 26 1.997 7.985 -6.312 1.00 24.22 H new ATOM 0 HB3 ALA A 26 1.825 6.565 -5.253 1.00 24.22 H new ATOM 428 N GLN A 27 -1.701 5.764 -5.233 1.00 2.32 N ATOM 429 CA GLN A 27 -2.451 4.526 -5.054 1.00 14.24 C ATOM 430 C GLN A 27 -1.534 3.312 -5.164 1.00 42.31 C ATOM 431 O GLN A 27 -1.791 2.398 -5.946 1.00 60.31 O ATOM 432 CB GLN A 27 -3.570 4.430 -6.093 1.00 32.43 C ATOM 433 CG GLN A 27 -3.102 4.682 -7.517 1.00 3.13 C ATOM 434 CD GLN A 27 -4.245 4.693 -8.514 1.00 1.52 C ATOM 435 OE1 GLN A 27 -4.231 3.956 -9.500 1.00 72.11 O ATOM 436 NE2 GLN A 27 -5.243 5.532 -8.260 1.00 33.21 N ATOM 0 H GLN A 27 -2.011 6.535 -4.641 1.00 2.32 H new ATOM 0 HA GLN A 27 -2.889 4.537 -4.056 1.00 14.24 H new ATOM 0 HB2 GLN A 27 -4.021 3.439 -6.038 1.00 32.43 H new ATOM 0 HB3 GLN A 27 -4.349 5.150 -5.843 1.00 32.43 H new ATOM 0 HG2 GLN A 27 -2.579 5.637 -7.560 1.00 3.13 H new ATOM 0 HG3 GLN A 27 -2.384 3.912 -7.801 1.00 3.13 H new ATOM 0 HE21 GLN A 27 -5.213 6.125 -7.430 1.00 33.21 H new ATOM 0 HE22 GLN A 27 -6.040 5.584 -8.895 1.00 33.21 H new ATOM 445 N ILE A 28 -0.466 3.312 -4.374 1.00 52.23 N ATOM 446 CA ILE A 28 0.489 2.211 -4.382 1.00 2.43 C ATOM 447 C ILE A 28 0.942 1.866 -2.967 1.00 5.23 C ATOM 448 O ILE A 28 0.619 2.571 -2.010 1.00 13.01 O ATOM 449 CB ILE A 28 1.725 2.542 -5.237 1.00 74.43 C ATOM 450 CG1 ILE A 28 2.334 3.876 -4.799 1.00 5.05 C ATOM 451 CG2 ILE A 28 1.351 2.585 -6.712 1.00 60.11 C ATOM 452 CD1 ILE A 28 3.725 4.113 -5.343 1.00 54.21 C ATOM 0 H ILE A 28 -0.240 4.062 -3.720 1.00 52.23 H new ATOM 0 HA ILE A 28 -0.024 1.353 -4.817 1.00 2.43 H new ATOM 0 HB ILE A 28 2.469 1.759 -5.092 1.00 74.43 H new ATOM 0 HG12 ILE A 28 1.683 4.687 -5.124 1.00 5.05 H new ATOM 0 HG13 ILE A 28 2.368 3.911 -3.710 1.00 5.05 H new ATOM 0 HG21 ILE A 28 2.235 2.820 -7.305 1.00 60.11 H new ATOM 0 HG22 ILE A 28 0.958 1.615 -7.016 1.00 60.11 H new ATOM 0 HG23 ILE A 28 0.592 3.351 -6.873 1.00 60.11 H new ATOM 0 HD11 ILE A 28 4.094 5.077 -4.992 1.00 54.21 H new ATOM 0 HD12 ILE A 28 4.391 3.322 -4.997 1.00 54.21 H new ATOM 0 HD13 ILE A 28 3.695 4.111 -6.433 1.00 54.21 H new ATOM 464 N CYS A 29 1.693 0.778 -2.841 1.00 63.45 N ATOM 465 CA CYS A 29 2.194 0.339 -1.543 1.00 74.21 C ATOM 466 C CYS A 29 3.550 0.970 -1.242 1.00 61.43 C ATOM 467 O CYS A 29 4.521 0.759 -1.969 1.00 41.23 O ATOM 468 CB CYS A 29 2.309 -1.186 -1.507 1.00 23.31 C ATOM 469 SG CYS A 29 0.907 -2.056 -2.280 1.00 22.40 S ATOM 0 H CYS A 29 1.969 0.183 -3.622 1.00 63.45 H new ATOM 0 HA CYS A 29 1.486 0.661 -0.780 1.00 74.21 H new ATOM 0 HB2 CYS A 29 3.229 -1.482 -2.011 1.00 23.31 H new ATOM 0 HB3 CYS A 29 2.396 -1.509 -0.469 1.00 23.31 H new ATOM 474 N VAL A 30 3.610 1.745 -0.164 1.00 54.02 N ATOM 475 CA VAL A 30 4.846 2.406 0.236 1.00 75.31 C ATOM 476 C VAL A 30 4.999 2.416 1.752 1.00 5.24 C ATOM 477 O VAL A 30 4.103 2.850 2.475 1.00 15.50 O ATOM 478 CB VAL A 30 4.901 3.855 -0.284 1.00 5.21 C ATOM 479 CG1 VAL A 30 4.917 3.877 -1.804 1.00 60.24 C ATOM 480 CG2 VAL A 30 3.729 4.660 0.257 1.00 3.42 C ATOM 0 H VAL A 30 2.816 1.931 0.449 1.00 54.02 H new ATOM 0 HA VAL A 30 5.665 1.838 -0.205 1.00 75.31 H new ATOM 0 HB VAL A 30 5.823 4.315 0.071 1.00 5.21 H new ATOM 0 HG11 VAL A 30 4.956 4.909 -2.153 1.00 60.24 H new ATOM 0 HG12 VAL A 30 5.792 3.338 -2.166 1.00 60.24 H new ATOM 0 HG13 VAL A 30 4.014 3.399 -2.184 1.00 60.24 H new ATOM 0 HG21 VAL A 30 3.784 5.681 -0.120 1.00 3.42 H new ATOM 0 HG22 VAL A 30 2.794 4.203 -0.066 1.00 3.42 H new ATOM 0 HG23 VAL A 30 3.769 4.673 1.346 1.00 3.42 H new ATOM 490 N ASP A 31 6.141 1.932 2.229 1.00 72.32 N ATOM 491 CA ASP A 31 6.414 1.886 3.661 1.00 0.02 C ATOM 492 C ASP A 31 6.141 3.239 4.310 1.00 72.12 C ATOM 493 O ASP A 31 6.308 4.295 3.698 1.00 31.44 O ATOM 494 CB ASP A 31 7.863 1.468 3.913 1.00 71.34 C ATOM 495 CG ASP A 31 8.018 -0.034 4.047 1.00 53.51 C ATOM 496 OD1 ASP A 31 7.320 -0.630 4.895 1.00 63.14 O ATOM 497 OD2 ASP A 31 8.837 -0.614 3.303 1.00 11.41 O ATOM 0 H ASP A 31 6.893 1.566 1.645 1.00 72.32 H new ATOM 0 HA ASP A 31 5.749 1.148 4.109 1.00 0.02 H new ATOM 0 HB2 ASP A 31 8.488 1.823 3.094 1.00 71.34 H new ATOM 0 HB3 ASP A 31 8.224 1.950 4.821 1.00 71.34 H new ATOM 502 N PRO A 32 5.710 3.210 5.580 1.00 43.45 N ATOM 503 CA PRO A 32 5.405 4.426 6.340 1.00 11.10 C ATOM 504 C PRO A 32 6.657 5.228 6.680 1.00 34.43 C ATOM 505 O PRO A 32 6.704 6.440 6.473 1.00 1.11 O ATOM 506 CB PRO A 32 4.749 3.892 7.616 1.00 43.22 C ATOM 507 CG PRO A 32 5.287 2.511 7.768 1.00 51.44 C ATOM 508 CD PRO A 32 5.490 1.989 6.372 1.00 13.55 C ATOM 0 HA PRO A 32 4.774 5.112 5.775 1.00 11.10 H new ATOM 0 HB2 PRO A 32 4.998 4.511 8.478 1.00 43.22 H new ATOM 0 HB3 PRO A 32 3.662 3.887 7.530 1.00 43.22 H new ATOM 0 HG2 PRO A 32 6.225 2.517 8.323 1.00 51.44 H new ATOM 0 HG3 PRO A 32 4.592 1.881 8.323 1.00 51.44 H new ATOM 0 HD2 PRO A 32 6.344 1.314 6.316 1.00 13.55 H new ATOM 0 HD3 PRO A 32 4.621 1.433 6.020 1.00 13.55 H new ATOM 516 N ASN A 33 7.670 4.542 7.200 1.00 14.40 N ATOM 517 CA ASN A 33 8.922 5.192 7.568 1.00 42.41 C ATOM 518 C ASN A 33 9.970 5.013 6.474 1.00 52.14 C ATOM 519 O ASN A 33 11.161 4.878 6.754 1.00 5.32 O ATOM 520 CB ASN A 33 9.447 4.624 8.889 1.00 33.33 C ATOM 521 CG ASN A 33 8.333 4.351 9.883 1.00 64.35 C ATOM 522 OD1 ASN A 33 7.832 5.266 10.536 1.00 33.25 O ATOM 523 ND2 ASN A 33 7.944 3.086 10.003 1.00 75.44 N ATOM 0 H ASN A 33 7.648 3.537 7.376 1.00 14.40 H new ATOM 0 HA ASN A 33 8.727 6.257 7.690 1.00 42.41 H new ATOM 0 HB2 ASN A 33 9.991 3.700 8.694 1.00 33.33 H new ATOM 0 HB3 ASN A 33 10.157 5.326 9.327 1.00 33.33 H new ATOM 0 HD21 ASN A 33 7.201 2.841 10.657 1.00 75.44 H new ATOM 0 HD22 ASN A 33 8.388 2.360 9.441 1.00 75.44 H new ATOM 530 N LYS A 34 9.517 5.013 5.224 1.00 61.34 N ATOM 531 CA LYS A 34 10.414 4.853 4.086 1.00 40.04 C ATOM 532 C LYS A 34 11.085 6.177 3.731 1.00 15.02 C ATOM 533 O LYS A 34 12.222 6.201 3.262 1.00 34.22 O ATOM 534 CB LYS A 34 9.645 4.319 2.875 1.00 53.32 C ATOM 535 CG LYS A 34 9.213 5.404 1.903 1.00 34.24 C ATOM 536 CD LYS A 34 8.204 4.878 0.894 1.00 65.31 C ATOM 537 CE LYS A 34 8.466 5.436 -0.497 1.00 1.44 C ATOM 538 NZ LYS A 34 9.427 4.594 -1.260 1.00 34.40 N ATOM 0 H LYS A 34 8.534 5.122 4.974 1.00 61.34 H new ATOM 0 HA LYS A 34 11.187 4.136 4.363 1.00 40.04 H new ATOM 0 HB2 LYS A 34 10.269 3.598 2.348 1.00 53.32 H new ATOM 0 HB3 LYS A 34 8.763 3.782 3.223 1.00 53.32 H new ATOM 0 HG2 LYS A 34 8.777 6.236 2.455 1.00 34.24 H new ATOM 0 HG3 LYS A 34 10.086 5.792 1.378 1.00 34.24 H new ATOM 0 HD2 LYS A 34 8.250 3.789 0.865 1.00 65.31 H new ATOM 0 HD3 LYS A 34 7.196 5.146 1.211 1.00 65.31 H new ATOM 0 HE2 LYS A 34 7.526 5.502 -1.045 1.00 1.44 H new ATOM 0 HE3 LYS A 34 8.858 6.450 -0.414 1.00 1.44 H new ATOM 0 HZ1 LYS A 34 9.579 5.008 -2.202 1.00 34.40 H new ATOM 0 HZ2 LYS A 34 10.332 4.552 -0.750 1.00 34.40 H new ATOM 0 HZ3 LYS A 34 9.042 3.633 -1.362 1.00 34.40 H new ATOM 552 N GLY A 35 10.373 7.276 3.960 1.00 3.30 N ATOM 553 CA GLY A 35 10.917 8.588 3.660 1.00 4.20 C ATOM 554 C GLY A 35 10.060 9.361 2.679 1.00 0.53 C ATOM 555 O GLY A 35 10.558 10.220 1.953 1.00 53.53 O ATOM 0 H GLY A 35 9.430 7.282 4.348 1.00 3.30 H new ATOM 0 HA2 GLY A 35 11.011 9.159 4.584 1.00 4.20 H new ATOM 0 HA3 GLY A 35 11.921 8.477 3.251 1.00 4.20 H new ATOM 559 N TRP A 36 8.768 9.053 2.656 1.00 14.21 N ATOM 560 CA TRP A 36 7.839 9.725 1.754 1.00 12.31 C ATOM 561 C TRP A 36 6.988 10.742 2.506 1.00 3.24 C ATOM 562 O TRP A 36 6.923 10.723 3.736 1.00 0.53 O ATOM 563 CB TRP A 36 6.938 8.701 1.061 1.00 52.01 C ATOM 564 CG TRP A 36 5.894 8.120 1.965 1.00 51.42 C ATOM 565 CD1 TRP A 36 6.094 7.239 2.990 1.00 72.14 C ATOM 566 CD2 TRP A 36 4.486 8.379 1.925 1.00 4.33 C ATOM 567 NE1 TRP A 36 4.896 6.934 3.589 1.00 14.15 N ATOM 568 CE2 TRP A 36 3.894 7.621 2.955 1.00 13.20 C ATOM 569 CE3 TRP A 36 3.668 9.178 1.123 1.00 74.21 C ATOM 570 CZ2 TRP A 36 2.523 7.639 3.199 1.00 42.53 C ATOM 571 CZ3 TRP A 36 2.308 9.195 1.365 1.00 43.12 C ATOM 572 CH2 TRP A 36 1.746 8.431 2.397 1.00 63.21 C ATOM 0 H TRP A 36 8.340 8.343 3.251 1.00 14.21 H new ATOM 0 HA TRP A 36 8.423 10.254 1.001 1.00 12.31 H new ATOM 0 HB2 TRP A 36 6.449 9.175 0.210 1.00 52.01 H new ATOM 0 HB3 TRP A 36 7.555 7.894 0.665 1.00 52.01 H new ATOM 0 HD1 TRP A 36 7.053 6.841 3.286 1.00 72.14 H new ATOM 0 HE1 TRP A 36 4.772 6.299 4.378 1.00 14.15 H new ATOM 0 HE3 TRP A 36 4.092 9.773 0.327 1.00 74.21 H new ATOM 0 HZ2 TRP A 36 2.088 7.049 3.993 1.00 42.53 H new ATOM 0 HZ3 TRP A 36 1.667 9.807 0.748 1.00 43.12 H new ATOM 0 HH2 TRP A 36 0.679 8.468 2.563 1.00 63.21 H new TER 583 TRP A 36