USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 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 CYS N :NH3+ -100:sc= 0.11 (180deg=-1.87!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.11 X(o=-1.1,f=-1.1!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.456 X(o=-0.46,f=-0.013) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.659 2.232 -0.870 1.00 45.34 N ATOM 2 CA CYS A 1 0.694 1.695 -0.957 1.00 0.14 C ATOM 3 C CYS A 1 1.495 2.409 -2.042 1.00 74.31 C ATOM 4 O CYS A 1 1.839 1.833 -3.075 1.00 35.04 O ATOM 5 CB CYS A 1 0.651 0.193 -1.243 1.00 62.14 C ATOM 6 SG CYS A 1 -0.506 -0.734 -0.185 1.00 13.41 S ATOM 0 H1 CYS A 1 -0.717 2.900 -0.075 1.00 45.34 H new ATOM 0 H2 CYS A 1 -0.894 2.725 -1.755 1.00 45.34 H new ATOM 0 H3 CYS A 1 -1.332 1.454 -0.718 1.00 45.34 H new ATOM 0 HA CYS A 1 1.187 1.862 0.001 1.00 0.14 H new ATOM 0 HB2 CYS A 1 0.374 0.041 -2.286 1.00 62.14 H new ATOM 0 HB3 CYS A 1 1.652 -0.219 -1.116 1.00 62.14 H new ATOM 11 N PRO A 2 1.799 3.693 -1.805 1.00 3.25 N ATOM 12 CA PRO A 2 2.563 4.513 -2.749 1.00 44.32 C ATOM 13 C PRO A 2 4.023 4.082 -2.842 1.00 41.33 C ATOM 14 O PRO A 2 4.636 4.158 -3.907 1.00 72.14 O ATOM 15 CB PRO A 2 2.458 5.923 -2.161 1.00 64.41 C ATOM 16 CG PRO A 2 2.226 5.709 -0.705 1.00 44.21 C ATOM 17 CD PRO A 2 1.422 4.444 -0.595 1.00 72.41 C ATOM 0 HA PRO A 2 2.177 4.430 -3.765 1.00 44.32 H new ATOM 0 HB2 PRO A 2 3.369 6.494 -2.337 1.00 64.41 H new ATOM 0 HB3 PRO A 2 1.639 6.481 -2.615 1.00 64.41 H new ATOM 0 HG2 PRO A 2 3.171 5.619 -0.169 1.00 44.21 H new ATOM 0 HG3 PRO A 2 1.690 6.551 -0.267 1.00 44.21 H new ATOM 0 HD2 PRO A 2 1.665 3.891 0.313 1.00 72.41 H new ATOM 0 HD3 PRO A 2 0.352 4.649 -0.567 1.00 72.41 H new ATOM 25 N ASP A 3 4.574 3.630 -1.721 1.00 41.32 N ATOM 26 CA ASP A 3 5.962 3.185 -1.677 1.00 3.51 C ATOM 27 C ASP A 3 6.242 2.167 -2.777 1.00 72.43 C ATOM 28 O ASP A 3 5.332 1.551 -3.333 1.00 32.22 O ATOM 29 CB ASP A 3 6.282 2.579 -0.310 1.00 23.12 C ATOM 30 CG ASP A 3 6.825 3.604 0.666 1.00 44.52 C ATOM 31 OD1 ASP A 3 7.718 4.384 0.272 1.00 41.22 O ATOM 32 OD2 ASP A 3 6.357 3.628 1.823 1.00 41.00 O ATOM 0 H ASP A 3 4.081 3.562 -0.831 1.00 41.32 H new ATOM 0 HA ASP A 3 6.601 4.053 -1.840 1.00 3.51 H new ATOM 0 HB2 ASP A 3 5.380 2.129 0.105 1.00 23.12 H new ATOM 0 HB3 ASP A 3 7.010 1.777 -0.433 1.00 23.12 H new ATOM 37 N PRO A 4 7.530 1.984 -3.102 1.00 4.12 N ATOM 38 CA PRO A 4 7.960 1.041 -4.139 1.00 12.13 C ATOM 39 C PRO A 4 7.758 -0.411 -3.721 1.00 33.42 C ATOM 40 O PRO A 4 8.706 -1.094 -3.334 1.00 62.41 O ATOM 41 CB PRO A 4 9.450 1.348 -4.302 1.00 44.11 C ATOM 42 CG PRO A 4 9.863 1.930 -2.994 1.00 70.12 C ATOM 43 CD PRO A 4 8.668 2.684 -2.481 1.00 14.00 C ATOM 0 HA PRO A 4 7.385 1.155 -5.058 1.00 12.13 H new ATOM 0 HB2 PRO A 4 10.017 0.446 -4.530 1.00 44.11 H new ATOM 0 HB3 PRO A 4 9.623 2.049 -5.119 1.00 44.11 H new ATOM 0 HG2 PRO A 4 10.160 1.148 -2.295 1.00 70.12 H new ATOM 0 HG3 PRO A 4 10.720 2.592 -3.115 1.00 70.12 H new ATOM 0 HD2 PRO A 4 8.612 2.656 -1.393 1.00 14.00 H new ATOM 0 HD3 PRO A 4 8.701 3.734 -2.771 1.00 14.00 H new ATOM 51 N VAL A 5 6.516 -0.878 -3.802 1.00 32.44 N ATOM 52 CA VAL A 5 6.190 -2.251 -3.433 1.00 54.12 C ATOM 53 C VAL A 5 6.031 -3.129 -4.669 1.00 41.14 C ATOM 54 O VAL A 5 5.641 -2.653 -5.736 1.00 14.03 O ATOM 55 CB VAL A 5 4.895 -2.316 -2.601 1.00 61.22 C ATOM 56 CG1 VAL A 5 5.000 -1.418 -1.378 1.00 24.41 C ATOM 57 CG2 VAL A 5 3.695 -1.932 -3.453 1.00 52.21 C ATOM 0 H VAL A 5 5.719 -0.326 -4.120 1.00 32.44 H new ATOM 0 HA VAL A 5 7.019 -2.622 -2.831 1.00 54.12 H new ATOM 0 HB VAL A 5 4.755 -3.341 -2.258 1.00 61.22 H new ATOM 0 HG11 VAL A 5 4.076 -1.477 -0.803 1.00 24.41 H new ATOM 0 HG12 VAL A 5 5.835 -1.744 -0.758 1.00 24.41 H new ATOM 0 HG13 VAL A 5 5.164 -0.388 -1.696 1.00 24.41 H new ATOM 0 HG21 VAL A 5 2.789 -1.983 -2.849 1.00 52.21 H new ATOM 0 HG22 VAL A 5 3.825 -0.917 -3.827 1.00 52.21 H new ATOM 0 HG23 VAL A 5 3.610 -2.621 -4.294 1.00 52.21 H new ATOM 67 N TYR A 6 6.336 -4.413 -4.519 1.00 41.12 N ATOM 68 CA TYR A 6 6.229 -5.358 -5.624 1.00 64.22 C ATOM 69 C TYR A 6 4.768 -5.635 -5.965 1.00 43.02 C ATOM 70 O TYR A 6 4.111 -6.452 -5.319 1.00 53.42 O ATOM 71 CB TYR A 6 6.940 -6.667 -5.274 1.00 13.21 C ATOM 72 CG TYR A 6 8.438 -6.524 -5.134 1.00 44.32 C ATOM 73 CD1 TYR A 6 9.292 -6.919 -6.157 1.00 31.00 C ATOM 74 CD2 TYR A 6 9.001 -5.994 -3.979 1.00 61.35 C ATOM 75 CE1 TYR A 6 10.662 -6.791 -6.034 1.00 11.13 C ATOM 76 CE2 TYR A 6 10.370 -5.861 -3.848 1.00 73.11 C ATOM 77 CZ TYR A 6 11.196 -6.261 -4.878 1.00 11.03 C ATOM 78 OH TYR A 6 12.560 -6.131 -4.750 1.00 71.20 O ATOM 0 H TYR A 6 6.659 -4.823 -3.643 1.00 41.12 H new ATOM 0 HA TYR A 6 6.709 -4.914 -6.496 1.00 64.22 H new ATOM 0 HB2 TYR A 6 6.532 -7.054 -4.340 1.00 13.21 H new ATOM 0 HB3 TYR A 6 6.725 -7.405 -6.046 1.00 13.21 H new ATOM 0 HD1 TYR A 6 8.877 -7.333 -7.064 1.00 31.00 H new ATOM 0 HD2 TYR A 6 8.357 -5.681 -3.170 1.00 61.35 H new ATOM 0 HE1 TYR A 6 11.311 -7.104 -6.838 1.00 11.13 H new ATOM 0 HE2 TYR A 6 10.791 -5.446 -2.944 1.00 73.11 H new ATOM 0 HH TYR A 6 12.771 -5.740 -3.877 1.00 71.20 H new ATOM 88 N THR A 7 4.266 -4.949 -6.987 1.00 15.52 N ATOM 89 CA THR A 7 2.883 -5.118 -7.415 1.00 71.41 C ATOM 90 C THR A 7 2.553 -6.590 -7.638 1.00 43.13 C ATOM 91 O THR A 7 3.242 -7.285 -8.386 1.00 4.31 O ATOM 92 CB THR A 7 2.596 -4.338 -8.712 1.00 4.55 C ATOM 93 OG1 THR A 7 1.317 -4.710 -9.235 1.00 54.21 O ATOM 94 CG2 THR A 7 3.673 -4.604 -9.753 1.00 11.12 C ATOM 0 H THR A 7 4.797 -4.271 -7.534 1.00 15.52 H new ATOM 0 HA THR A 7 2.255 -4.724 -6.616 1.00 71.41 H new ATOM 0 HB THR A 7 2.595 -3.274 -8.477 1.00 4.55 H new ATOM 0 HG1 THR A 7 1.142 -4.209 -10.059 1.00 54.21 H new ATOM 0 HG21 THR A 7 3.449 -4.043 -10.660 1.00 11.12 H new ATOM 0 HG22 THR A 7 4.641 -4.291 -9.363 1.00 11.12 H new ATOM 0 HG23 THR A 7 3.701 -5.669 -9.983 1.00 11.12 H new ATOM 102 N CYS A 8 1.495 -7.060 -6.986 1.00 63.01 N ATOM 103 CA CYS A 8 1.073 -8.450 -7.113 1.00 43.32 C ATOM 104 C CYS A 8 0.087 -8.615 -8.265 1.00 74.34 C ATOM 105 O CYS A 8 -0.110 -7.700 -9.064 1.00 50.54 O ATOM 106 CB CYS A 8 0.437 -8.933 -5.809 1.00 13.44 C ATOM 107 SG CYS A 8 1.471 -8.666 -4.333 1.00 42.30 S ATOM 0 H CYS A 8 0.914 -6.498 -6.364 1.00 63.01 H new ATOM 0 HA CYS A 8 1.955 -9.054 -7.324 1.00 43.32 H new ATOM 0 HB2 CYS A 8 -0.515 -8.420 -5.670 1.00 13.44 H new ATOM 0 HB3 CYS A 8 0.216 -9.997 -5.897 1.00 13.44 H new ATOM 112 N ARG A 9 -0.531 -9.789 -8.344 1.00 32.42 N ATOM 113 CA ARG A 9 -1.497 -10.076 -9.398 1.00 43.20 C ATOM 114 C ARG A 9 -2.677 -9.111 -9.331 1.00 42.33 C ATOM 115 O ARG A 9 -2.933 -8.474 -8.309 1.00 44.11 O ATOM 116 CB ARG A 9 -1.996 -11.517 -9.284 1.00 21.31 C ATOM 117 CG ARG A 9 -1.137 -12.521 -10.037 1.00 13.44 C ATOM 118 CD ARG A 9 -1.340 -13.933 -9.510 1.00 43.31 C ATOM 119 NE ARG A 9 -0.422 -14.246 -8.418 1.00 72.51 N ATOM 120 CZ ARG A 9 -0.407 -15.413 -7.783 1.00 62.33 C ATOM 121 NH1 ARG A 9 -1.255 -16.372 -8.131 1.00 4.25 N ATOM 122 NH2 ARG A 9 0.458 -15.623 -6.799 1.00 62.33 N ATOM 0 H ARG A 9 -0.380 -10.557 -7.690 1.00 32.42 H new ATOM 0 HA ARG A 9 -0.998 -9.947 -10.358 1.00 43.20 H new ATOM 0 HB2 ARG A 9 -2.030 -11.798 -8.232 1.00 21.31 H new ATOM 0 HB3 ARG A 9 -3.017 -11.570 -9.662 1.00 21.31 H new ATOM 0 HG2 ARG A 9 -1.383 -12.489 -11.098 1.00 13.44 H new ATOM 0 HG3 ARG A 9 -0.087 -12.244 -9.945 1.00 13.44 H new ATOM 0 HD2 ARG A 9 -2.367 -14.047 -9.164 1.00 43.31 H new ATOM 0 HD3 ARG A 9 -1.196 -14.647 -10.321 1.00 43.31 H new ATOM 0 HE ARG A 9 0.244 -13.530 -8.127 1.00 72.51 H new ATOM 0 HH11 ARG A 9 -1.921 -16.214 -8.888 1.00 4.25 H new ATOM 0 HH12 ARG A 9 -1.241 -17.267 -7.642 1.00 4.25 H new ATOM 0 HH21 ARG A 9 1.112 -14.888 -6.530 1.00 62.33 H new ATOM 0 HH22 ARG A 9 0.469 -16.519 -6.312 1.00 62.33 H new ATOM 136 N PRO A 10 -3.413 -8.998 -10.447 1.00 35.44 N ATOM 137 CA PRO A 10 -4.578 -8.113 -10.540 1.00 73.40 C ATOM 138 C PRO A 10 -5.750 -8.607 -9.698 1.00 52.42 C ATOM 139 O PRO A 10 -5.829 -9.786 -9.356 1.00 43.25 O ATOM 140 CB PRO A 10 -4.935 -8.153 -12.028 1.00 40.51 C ATOM 141 CG PRO A 10 -4.406 -9.459 -12.510 1.00 44.13 C ATOM 142 CD PRO A 10 -3.166 -9.727 -11.702 1.00 34.30 C ATOM 0 HA PRO A 10 -4.361 -7.112 -10.166 1.00 73.40 H new ATOM 0 HB2 PRO A 10 -6.012 -8.082 -12.179 1.00 40.51 H new ATOM 0 HB3 PRO A 10 -4.483 -7.320 -12.566 1.00 40.51 H new ATOM 0 HG2 PRO A 10 -5.141 -10.252 -12.372 1.00 44.13 H new ATOM 0 HG3 PRO A 10 -4.177 -9.418 -13.575 1.00 44.13 H new ATOM 0 HD2 PRO A 10 -3.024 -10.793 -11.526 1.00 34.30 H new ATOM 0 HD3 PRO A 10 -2.271 -9.365 -12.208 1.00 34.30 H new ATOM 150 N GLY A 11 -6.660 -7.695 -9.367 1.00 72.41 N ATOM 151 CA GLY A 11 -7.816 -8.058 -8.568 1.00 52.31 C ATOM 152 C GLY A 11 -7.544 -7.965 -7.080 1.00 33.22 C ATOM 153 O GLY A 11 -8.338 -7.394 -6.332 1.00 62.14 O ATOM 0 H GLY A 11 -6.617 -6.713 -9.638 1.00 72.41 H new ATOM 0 HA2 GLY A 11 -8.650 -7.404 -8.823 1.00 52.31 H new ATOM 0 HA3 GLY A 11 -8.120 -9.075 -8.816 1.00 52.31 H new ATOM 157 N GLN A 12 -6.421 -8.530 -6.649 1.00 2.32 N ATOM 158 CA GLN A 12 -6.048 -8.510 -5.239 1.00 54.02 C ATOM 159 C GLN A 12 -5.798 -7.083 -4.762 1.00 62.23 C ATOM 160 O GLN A 12 -5.412 -6.214 -5.545 1.00 5.04 O ATOM 161 CB GLN A 12 -4.801 -9.364 -5.007 1.00 61.45 C ATOM 162 CG GLN A 12 -5.094 -10.705 -4.353 1.00 14.52 C ATOM 163 CD GLN A 12 -3.931 -11.218 -3.528 1.00 62.51 C ATOM 164 OE1 GLN A 12 -4.110 -11.681 -2.401 1.00 0.41 O ATOM 165 NE2 GLN A 12 -2.729 -11.141 -4.087 1.00 42.30 N ATOM 0 H GLN A 12 -5.754 -9.007 -7.255 1.00 2.32 H new ATOM 0 HA GLN A 12 -6.876 -8.926 -4.665 1.00 54.02 H new ATOM 0 HB2 GLN A 12 -4.306 -9.536 -5.963 1.00 61.45 H new ATOM 0 HB3 GLN A 12 -4.102 -8.809 -4.381 1.00 61.45 H new ATOM 0 HG2 GLN A 12 -5.973 -10.610 -3.715 1.00 14.52 H new ATOM 0 HG3 GLN A 12 -5.338 -11.436 -5.124 1.00 14.52 H new ATOM 0 HE21 GLN A 12 -2.626 -10.750 -5.023 1.00 42.30 H new ATOM 0 HE22 GLN A 12 -1.909 -11.473 -3.580 1.00 42.30 H new ATOM 174 N THR A 13 -6.020 -6.848 -3.473 1.00 14.41 N ATOM 175 CA THR A 13 -5.820 -5.526 -2.892 1.00 34.12 C ATOM 176 C THR A 13 -4.591 -5.502 -1.991 1.00 62.00 C ATOM 177 O THR A 13 -4.282 -6.486 -1.318 1.00 62.14 O ATOM 178 CB THR A 13 -7.049 -5.079 -2.077 1.00 24.02 C ATOM 179 OG1 THR A 13 -6.801 -3.802 -1.478 1.00 61.11 O ATOM 180 CG2 THR A 13 -7.380 -6.096 -0.995 1.00 62.22 C ATOM 0 H THR A 13 -6.338 -7.556 -2.811 1.00 14.41 H new ATOM 0 HA THR A 13 -5.672 -4.835 -3.722 1.00 34.12 H new ATOM 0 HB THR A 13 -7.899 -5.003 -2.755 1.00 24.02 H new ATOM 0 HG1 THR A 13 -7.587 -3.524 -0.963 1.00 61.11 H new ATOM 0 HG21 THR A 13 -8.251 -5.759 -0.433 1.00 62.22 H new ATOM 0 HG22 THR A 13 -7.596 -7.060 -1.456 1.00 62.22 H new ATOM 0 HG23 THR A 13 -6.530 -6.199 -0.320 1.00 62.22 H new ATOM 188 N CYS A 14 -3.892 -4.372 -1.982 1.00 11.24 N ATOM 189 CA CYS A 14 -2.696 -4.219 -1.163 1.00 4.40 C ATOM 190 C CYS A 14 -3.064 -3.944 0.292 1.00 24.23 C ATOM 191 O CYS A 14 -3.634 -2.902 0.614 1.00 14.40 O ATOM 192 CB CYS A 14 -1.825 -3.083 -1.703 1.00 44.32 C ATOM 193 SG CYS A 14 -0.398 -2.673 -0.647 1.00 41.11 S ATOM 0 H CYS A 14 -4.134 -3.548 -2.533 1.00 11.24 H new ATOM 0 HA CYS A 14 -2.134 -5.152 -1.207 1.00 4.40 H new ATOM 0 HB2 CYS A 14 -1.463 -3.357 -2.694 1.00 44.32 H new ATOM 0 HB3 CYS A 14 -2.442 -2.192 -1.824 1.00 44.32 H new ATOM 198 N CYS A 15 -2.733 -4.887 1.168 1.00 4.03 N ATOM 199 CA CYS A 15 -3.027 -4.749 2.589 1.00 15.33 C ATOM 200 C CYS A 15 -1.759 -4.442 3.381 1.00 53.23 C ATOM 201 O CYS A 15 -0.647 -4.673 2.905 1.00 35.45 O ATOM 202 CB CYS A 15 -3.678 -6.026 3.123 1.00 33.22 C ATOM 203 SG CYS A 15 -2.677 -7.528 2.880 1.00 22.41 S ATOM 0 H CYS A 15 -2.261 -5.756 0.918 1.00 4.03 H new ATOM 0 HA CYS A 15 -3.720 -3.917 2.711 1.00 15.33 H new ATOM 0 HB2 CYS A 15 -3.876 -5.902 4.188 1.00 33.22 H new ATOM 0 HB3 CYS A 15 -4.642 -6.162 2.633 1.00 33.22 H new ATOM 208 N ARG A 16 -1.935 -3.920 4.590 1.00 10.41 N ATOM 209 CA ARG A 16 -0.806 -3.580 5.447 1.00 4.01 C ATOM 210 C ARG A 16 -0.910 -4.294 6.792 1.00 44.22 C ATOM 211 O ARG A 16 -2.001 -4.465 7.332 1.00 33.14 O ATOM 212 CB ARG A 16 -0.740 -2.067 5.665 1.00 64.25 C ATOM 213 CG ARG A 16 -2.030 -1.473 6.204 1.00 53.52 C ATOM 214 CD ARG A 16 -1.836 -0.032 6.652 1.00 63.42 C ATOM 215 NE ARG A 16 -1.113 0.054 7.918 1.00 61.01 N ATOM 216 CZ ARG A 16 -0.877 1.197 8.553 1.00 34.41 C ATOM 217 NH1 ARG A 16 -1.306 2.343 8.043 1.00 4.00 N ATOM 218 NH2 ARG A 16 -0.213 1.194 9.701 1.00 24.25 N ATOM 0 H ARG A 16 -2.849 -3.723 4.998 1.00 10.41 H new ATOM 0 HA ARG A 16 0.107 -3.909 4.950 1.00 4.01 H new ATOM 0 HB2 ARG A 16 0.071 -1.843 6.358 1.00 64.25 H new ATOM 0 HB3 ARG A 16 -0.494 -1.583 4.720 1.00 64.25 H new ATOM 0 HG2 ARG A 16 -2.801 -1.515 5.434 1.00 53.52 H new ATOM 0 HG3 ARG A 16 -2.385 -2.071 7.043 1.00 53.52 H new ATOM 0 HD2 ARG A 16 -1.290 0.516 5.884 1.00 63.42 H new ATOM 0 HD3 ARG A 16 -2.808 0.449 6.756 1.00 63.42 H new ATOM 0 HE ARG A 16 -0.771 -0.810 8.338 1.00 61.01 H new ATOM 0 HH11 ARG A 16 -1.819 2.349 7.161 1.00 4.00 H new ATOM 0 HH12 ARG A 16 -1.124 3.219 8.532 1.00 4.00 H new ATOM 0 HH21 ARG A 16 0.117 0.314 10.097 1.00 24.25 H new ATOM 0 HH22 ARG A 16 -0.032 2.072 10.188 1.00 24.25 H new ATOM 232 N GLY A 17 0.235 -4.709 7.326 1.00 2.30 N ATOM 233 CA GLY A 17 0.251 -5.400 8.602 1.00 11.41 C ATOM 234 C GLY A 17 1.651 -5.789 9.033 1.00 31.43 C ATOM 235 O GLY A 17 1.957 -5.815 10.226 1.00 33.12 O ATOM 0 H GLY A 17 1.151 -4.579 6.898 1.00 2.30 H new ATOM 0 HA2 GLY A 17 -0.196 -4.761 9.363 1.00 11.41 H new ATOM 0 HA3 GLY A 17 -0.367 -6.295 8.535 1.00 11.41 H new ATOM 239 N LEU A 18 2.504 -6.095 8.062 1.00 74.23 N ATOM 240 CA LEU A 18 3.879 -6.488 8.347 1.00 45.43 C ATOM 241 C LEU A 18 4.854 -5.385 7.946 1.00 64.22 C ATOM 242 O LEU A 18 4.491 -4.451 7.231 1.00 42.51 O ATOM 243 CB LEU A 18 4.225 -7.782 7.609 1.00 75.50 C ATOM 244 CG LEU A 18 3.637 -7.932 6.205 1.00 33.34 C ATOM 245 CD1 LEU A 18 4.650 -8.570 5.268 1.00 71.33 C ATOM 246 CD2 LEU A 18 2.356 -8.753 6.248 1.00 22.33 C ATOM 0 H LEU A 18 2.267 -6.078 7.070 1.00 74.23 H new ATOM 0 HA LEU A 18 3.968 -6.655 9.420 1.00 45.43 H new ATOM 0 HB2 LEU A 18 5.310 -7.856 7.537 1.00 75.50 H new ATOM 0 HB3 LEU A 18 3.888 -8.623 8.214 1.00 75.50 H new ATOM 0 HG LEU A 18 3.396 -6.939 5.825 1.00 33.34 H new ATOM 0 HD11 LEU A 18 4.214 -8.669 4.274 1.00 71.33 H new ATOM 0 HD12 LEU A 18 5.540 -7.943 5.213 1.00 71.33 H new ATOM 0 HD13 LEU A 18 4.923 -9.556 5.644 1.00 71.33 H new ATOM 0 HD21 LEU A 18 1.952 -8.849 5.240 1.00 22.33 H new ATOM 0 HD22 LEU A 18 2.572 -9.743 6.649 1.00 22.33 H new ATOM 0 HD23 LEU A 18 1.626 -8.255 6.886 1.00 22.33 H new ATOM 258 N HIS A 19 6.095 -5.502 8.409 1.00 12.11 N ATOM 259 CA HIS A 19 7.124 -4.516 8.096 1.00 34.34 C ATOM 260 C HIS A 19 7.120 -4.181 6.608 1.00 0.20 C ATOM 261 O HIS A 19 7.383 -3.044 6.217 1.00 20.40 O ATOM 262 CB HIS A 19 8.500 -5.036 8.511 1.00 65.24 C ATOM 263 CG HIS A 19 8.669 -5.170 9.993 1.00 43.22 C ATOM 264 ND1 HIS A 19 9.892 -5.073 10.623 1.00 61.43 N ATOM 265 CD2 HIS A 19 7.760 -5.392 10.971 1.00 43.02 C ATOM 266 CE1 HIS A 19 9.728 -5.232 11.924 1.00 63.21 C ATOM 267 NE2 HIS A 19 8.444 -5.427 12.161 1.00 14.35 N ATOM 0 H HIS A 19 6.412 -6.269 9.002 1.00 12.11 H new ATOM 0 HA HIS A 19 6.904 -3.606 8.655 1.00 34.34 H new ATOM 0 HB2 HIS A 19 8.668 -6.007 8.045 1.00 65.24 H new ATOM 0 HB3 HIS A 19 9.265 -4.362 8.126 1.00 65.24 H new ATOM 0 HD2 HIS A 19 6.695 -5.518 10.840 1.00 43.02 H new ATOM 0 HE1 HIS A 19 10.511 -5.207 12.667 1.00 63.21 H new ATOM 0 HE2 HIS A 19 8.027 -5.579 13.080 1.00 14.35 H new ATOM 275 N GLY A 20 6.821 -5.179 5.782 1.00 53.22 N ATOM 276 CA GLY A 20 6.790 -4.969 4.346 1.00 33.42 C ATOM 277 C GLY A 20 5.385 -5.033 3.781 1.00 35.42 C ATOM 278 O GLY A 20 4.590 -5.890 4.170 1.00 62.24 O ATOM 0 H GLY A 20 6.600 -6.129 6.081 1.00 53.22 H new ATOM 0 HA2 GLY A 20 7.228 -3.998 4.114 1.00 33.42 H new ATOM 0 HA3 GLY A 20 7.409 -5.722 3.858 1.00 33.42 H new ATOM 282 N TYR A 21 5.076 -4.124 2.863 1.00 31.41 N ATOM 283 CA TYR A 21 3.755 -4.078 2.247 1.00 63.43 C ATOM 284 C TYR A 21 3.361 -5.447 1.700 1.00 23.21 C ATOM 285 O TYR A 21 4.194 -6.179 1.167 1.00 43.44 O ATOM 286 CB TYR A 21 3.730 -3.041 1.123 1.00 70.44 C ATOM 287 CG TYR A 21 3.350 -1.654 1.587 1.00 15.23 C ATOM 288 CD1 TYR A 21 2.046 -1.361 1.971 1.00 63.52 C ATOM 289 CD2 TYR A 21 4.292 -0.635 1.642 1.00 5.00 C ATOM 290 CE1 TYR A 21 1.694 -0.095 2.395 1.00 13.05 C ATOM 291 CE2 TYR A 21 3.949 0.634 2.067 1.00 63.13 C ATOM 292 CZ TYR A 21 2.649 0.899 2.442 1.00 12.11 C ATOM 293 OH TYR A 21 2.303 2.162 2.864 1.00 14.24 O ATOM 0 H TYR A 21 5.722 -3.409 2.529 1.00 31.41 H new ATOM 0 HA TYR A 21 3.034 -3.792 3.013 1.00 63.43 H new ATOM 0 HB2 TYR A 21 4.713 -3.002 0.655 1.00 70.44 H new ATOM 0 HB3 TYR A 21 3.025 -3.365 0.357 1.00 70.44 H new ATOM 0 HD1 TYR A 21 1.296 -2.137 1.937 1.00 63.52 H new ATOM 0 HD2 TYR A 21 5.311 -0.838 1.347 1.00 5.00 H new ATOM 0 HE1 TYR A 21 0.676 0.116 2.688 1.00 13.05 H new ATOM 0 HE2 TYR A 21 4.695 1.414 2.105 1.00 63.13 H new ATOM 0 HH TYR A 21 3.092 2.743 2.839 1.00 14.24 H new ATOM 303 N GLY A 22 2.083 -5.786 1.837 1.00 30.42 N ATOM 304 CA GLY A 22 1.599 -7.066 1.352 1.00 11.25 C ATOM 305 C GLY A 22 0.343 -6.931 0.514 1.00 0.24 C ATOM 306 O GLY A 22 -0.266 -5.862 0.463 1.00 13.12 O ATOM 0 H GLY A 22 1.374 -5.198 2.275 1.00 30.42 H new ATOM 0 HA2 GLY A 22 2.378 -7.544 0.759 1.00 11.25 H new ATOM 0 HA3 GLY A 22 1.397 -7.720 2.200 1.00 11.25 H new ATOM 310 N CYS A 23 -0.045 -8.016 -0.146 1.00 72.41 N ATOM 311 CA CYS A 23 -1.235 -8.015 -0.988 1.00 72.21 C ATOM 312 C CYS A 23 -2.195 -9.127 -0.575 1.00 61.42 C ATOM 313 O CYS A 23 -1.893 -10.312 -0.727 1.00 40.53 O ATOM 314 CB CYS A 23 -0.846 -8.182 -2.458 1.00 64.41 C ATOM 315 SG CYS A 23 0.358 -9.516 -2.761 1.00 51.13 S ATOM 0 H CYS A 23 0.448 -8.908 -0.114 1.00 72.41 H new ATOM 0 HA CYS A 23 -1.739 -7.057 -0.859 1.00 72.21 H new ATOM 0 HB2 CYS A 23 -1.746 -8.380 -3.041 1.00 64.41 H new ATOM 0 HB3 CYS A 23 -0.431 -7.242 -2.822 1.00 64.41 H new ATOM 320 N CYS A 24 -3.353 -8.738 -0.052 1.00 61.23 N ATOM 321 CA CYS A 24 -4.358 -9.701 0.383 1.00 2.52 C ATOM 322 C CYS A 24 -5.431 -9.887 -0.685 1.00 72.13 C ATOM 323 O CYS A 24 -6.066 -10.939 -0.764 1.00 21.01 O ATOM 324 CB CYS A 24 -5.001 -9.240 1.693 1.00 61.51 C ATOM 325 SG CYS A 24 -3.840 -9.130 3.093 1.00 72.24 S ATOM 0 H CYS A 24 -3.619 -7.762 0.081 1.00 61.23 H new ATOM 0 HA CYS A 24 -3.863 -10.658 0.545 1.00 2.52 H new ATOM 0 HB2 CYS A 24 -5.458 -8.263 1.537 1.00 61.51 H new ATOM 0 HB3 CYS A 24 -5.804 -9.930 1.954 1.00 61.51 H new TER 330 CYS A 24