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+ 152:sc= -0.73 (180deg=-1.76!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0165 USER MOD Single : A 12 GLN : amide:sc= -0.35 X(o=-0.35,f=-0.36) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.48) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.123 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.153 -0.087 -0.838 1.00 5.02 N ATOM 2 CA CYS A 1 0.974 -0.201 -1.756 1.00 40.41 C ATOM 3 C CYS A 1 1.022 0.991 -2.709 1.00 35.43 C ATOM 4 O CYS A 1 0.793 0.865 -3.912 1.00 33.41 O ATOM 5 CB CYS A 1 0.879 -1.502 -2.554 1.00 61.42 C ATOM 6 SG CYS A 1 1.453 -2.974 -1.647 1.00 63.22 S ATOM 0 H1 CYS A 1 -0.462 -1.037 -0.547 1.00 5.02 H new ATOM 0 H2 CYS A 1 0.136 0.455 0.001 1.00 5.02 H new ATOM 0 H3 CYS A 1 -0.939 0.402 -1.312 1.00 5.02 H new ATOM 0 HA CYS A 1 1.891 -0.210 -1.167 1.00 40.41 H new ATOM 0 HB2 CYS A 1 -0.157 -1.656 -2.856 1.00 61.42 H new ATOM 0 HB3 CYS A 1 1.465 -1.399 -3.467 1.00 61.42 H new ATOM 11 N PRO A 2 1.326 2.176 -2.159 1.00 70.32 N ATOM 12 CA PRO A 2 1.412 3.412 -2.942 1.00 13.43 C ATOM 13 C PRO A 2 2.617 3.425 -3.875 1.00 41.25 C ATOM 14 O PRO A 2 2.495 3.744 -5.058 1.00 54.32 O ATOM 15 CB PRO A 2 1.552 4.499 -1.873 1.00 14.31 C ATOM 16 CG PRO A 2 2.151 3.803 -0.700 1.00 74.43 C ATOM 17 CD PRO A 2 1.611 2.400 -0.732 1.00 34.41 C ATOM 0 HA PRO A 2 0.548 3.543 -3.593 1.00 13.43 H new ATOM 0 HB2 PRO A 2 2.189 5.313 -2.218 1.00 14.31 H new ATOM 0 HB3 PRO A 2 0.585 4.935 -1.623 1.00 14.31 H new ATOM 0 HG2 PRO A 2 3.239 3.804 -0.759 1.00 74.43 H new ATOM 0 HG3 PRO A 2 1.882 4.304 0.230 1.00 74.43 H new ATOM 0 HD2 PRO A 2 2.336 1.682 -0.350 1.00 34.41 H new ATOM 0 HD3 PRO A 2 0.713 2.301 -0.123 1.00 34.41 H new ATOM 25 N ASP A 3 3.780 3.076 -3.337 1.00 42.12 N ATOM 26 CA ASP A 3 5.008 3.046 -4.123 1.00 62.02 C ATOM 27 C ASP A 3 4.817 2.231 -5.399 1.00 22.05 C ATOM 28 O ASP A 3 3.922 1.392 -5.500 1.00 54.21 O ATOM 29 CB ASP A 3 6.154 2.461 -3.296 1.00 42.12 C ATOM 30 CG ASP A 3 5.708 1.302 -2.426 1.00 53.43 C ATOM 31 OD1 ASP A 3 5.935 0.140 -2.823 1.00 42.10 O ATOM 32 OD2 ASP A 3 5.132 1.558 -1.348 1.00 73.14 O ATOM 0 H ASP A 3 3.898 2.810 -2.360 1.00 42.12 H new ATOM 0 HA ASP A 3 5.257 4.070 -4.401 1.00 62.02 H new ATOM 0 HB2 ASP A 3 6.946 2.125 -3.965 1.00 42.12 H new ATOM 0 HB3 ASP A 3 6.579 3.242 -2.666 1.00 42.12 H new ATOM 37 N PRO A 4 5.678 2.482 -6.396 1.00 55.43 N ATOM 38 CA PRO A 4 5.623 1.783 -7.683 1.00 64.24 C ATOM 39 C PRO A 4 6.036 0.320 -7.566 1.00 33.54 C ATOM 40 O PRO A 4 5.502 -0.544 -8.262 1.00 22.20 O ATOM 41 CB PRO A 4 6.625 2.553 -8.548 1.00 20.41 C ATOM 42 CG PRO A 4 7.576 3.160 -7.576 1.00 24.14 C ATOM 43 CD PRO A 4 6.770 3.469 -6.345 1.00 32.33 C ATOM 0 HA PRO A 4 4.613 1.762 -8.092 1.00 64.24 H new ATOM 0 HB2 PRO A 4 7.139 1.890 -9.244 1.00 20.41 H new ATOM 0 HB3 PRO A 4 6.127 3.317 -9.145 1.00 20.41 H new ATOM 0 HG2 PRO A 4 8.391 2.473 -7.347 1.00 24.14 H new ATOM 0 HG3 PRO A 4 8.027 4.064 -7.984 1.00 24.14 H new ATOM 0 HD2 PRO A 4 7.365 3.363 -5.438 1.00 32.33 H new ATOM 0 HD3 PRO A 4 6.390 4.490 -6.360 1.00 32.33 H new ATOM 51 N VAL A 5 6.988 0.047 -6.679 1.00 43.33 N ATOM 52 CA VAL A 5 7.471 -1.312 -6.469 1.00 70.41 C ATOM 53 C VAL A 5 6.367 -2.208 -5.918 1.00 64.31 C ATOM 54 O VAL A 5 5.818 -1.947 -4.848 1.00 15.11 O ATOM 55 CB VAL A 5 8.670 -1.339 -5.502 1.00 74.22 C ATOM 56 CG1 VAL A 5 9.155 -2.766 -5.292 1.00 54.51 C ATOM 57 CG2 VAL A 5 9.794 -0.456 -6.023 1.00 74.41 C ATOM 0 H VAL A 5 7.440 0.750 -6.094 1.00 43.33 H new ATOM 0 HA VAL A 5 7.790 -1.689 -7.441 1.00 70.41 H new ATOM 0 HB VAL A 5 8.347 -0.945 -4.538 1.00 74.22 H new ATOM 0 HG11 VAL A 5 10.002 -2.765 -4.606 1.00 54.51 H new ATOM 0 HG12 VAL A 5 8.348 -3.366 -4.871 1.00 54.51 H new ATOM 0 HG13 VAL A 5 9.462 -3.190 -6.248 1.00 54.51 H new ATOM 0 HG21 VAL A 5 10.633 -0.487 -5.328 1.00 74.41 H new ATOM 0 HG22 VAL A 5 10.118 -0.817 -6.999 1.00 74.41 H new ATOM 0 HG23 VAL A 5 9.437 0.570 -6.116 1.00 74.41 H new ATOM 67 N TYR A 6 6.048 -3.266 -6.656 1.00 4.13 N ATOM 68 CA TYR A 6 5.009 -4.201 -6.242 1.00 55.41 C ATOM 69 C TYR A 6 5.604 -5.564 -5.905 1.00 62.24 C ATOM 70 O TYR A 6 6.737 -5.871 -6.279 1.00 52.45 O ATOM 71 CB TYR A 6 3.959 -4.348 -7.344 1.00 75.55 C ATOM 72 CG TYR A 6 2.826 -3.352 -7.240 1.00 2.12 C ATOM 73 CD1 TYR A 6 1.506 -3.751 -7.408 1.00 71.01 C ATOM 74 CD2 TYR A 6 3.076 -2.011 -6.974 1.00 23.54 C ATOM 75 CE1 TYR A 6 0.468 -2.844 -7.314 1.00 70.11 C ATOM 76 CE2 TYR A 6 2.045 -1.098 -6.876 1.00 53.14 C ATOM 77 CZ TYR A 6 0.742 -1.519 -7.048 1.00 5.14 C ATOM 78 OH TYR A 6 -0.288 -0.612 -6.953 1.00 1.31 O ATOM 0 H TYR A 6 6.494 -3.497 -7.544 1.00 4.13 H new ATOM 0 HA TYR A 6 4.533 -3.802 -5.346 1.00 55.41 H new ATOM 0 HB2 TYR A 6 4.444 -4.233 -8.313 1.00 75.55 H new ATOM 0 HB3 TYR A 6 3.548 -5.357 -7.310 1.00 75.55 H new ATOM 0 HD1 TYR A 6 1.287 -4.788 -7.616 1.00 71.01 H new ATOM 0 HD2 TYR A 6 4.095 -1.677 -6.842 1.00 23.54 H new ATOM 0 HE1 TYR A 6 -0.553 -3.171 -7.448 1.00 70.11 H new ATOM 0 HE2 TYR A 6 2.257 -0.060 -6.666 1.00 53.14 H new ATOM 0 HH TYR A 6 0.076 0.277 -6.760 1.00 1.31 H new ATOM 88 N THR A 7 4.832 -6.381 -5.196 1.00 32.31 N ATOM 89 CA THR A 7 5.281 -7.712 -4.807 1.00 61.23 C ATOM 90 C THR A 7 4.311 -8.783 -5.292 1.00 32.31 C ATOM 91 O THR A 7 4.692 -9.695 -6.027 1.00 4.23 O ATOM 92 CB THR A 7 5.436 -7.829 -3.279 1.00 73.02 C ATOM 93 OG1 THR A 7 4.270 -7.312 -2.628 1.00 1.31 O ATOM 94 CG2 THR A 7 6.667 -7.075 -2.801 1.00 1.23 C ATOM 0 H THR A 7 3.892 -6.144 -4.879 1.00 32.31 H new ATOM 0 HA THR A 7 6.253 -7.867 -5.276 1.00 61.23 H new ATOM 0 HB THR A 7 5.555 -8.883 -3.027 1.00 73.02 H new ATOM 0 HG1 THR A 7 4.375 -7.391 -1.657 1.00 1.31 H new ATOM 0 HG21 THR A 7 6.756 -7.172 -1.719 1.00 1.23 H new ATOM 0 HG22 THR A 7 7.556 -7.490 -3.277 1.00 1.23 H new ATOM 0 HG23 THR A 7 6.573 -6.021 -3.064 1.00 1.23 H new ATOM 102 N CYS A 8 3.054 -8.668 -4.877 1.00 12.23 N ATOM 103 CA CYS A 8 2.027 -9.626 -5.268 1.00 64.24 C ATOM 104 C CYS A 8 1.450 -9.276 -6.637 1.00 0.01 C ATOM 105 O CYS A 8 1.786 -8.244 -7.218 1.00 51.10 O ATOM 106 CB CYS A 8 0.909 -9.663 -4.225 1.00 1.50 C ATOM 107 SG CYS A 8 1.275 -10.709 -2.779 1.00 52.22 S ATOM 0 H CYS A 8 2.722 -7.919 -4.269 1.00 12.23 H new ATOM 0 HA CYS A 8 2.489 -10.611 -5.329 1.00 64.24 H new ATOM 0 HB2 CYS A 8 0.711 -8.647 -3.884 1.00 1.50 H new ATOM 0 HB3 CYS A 8 -0.004 -10.024 -4.699 1.00 1.50 H new ATOM 112 N ARG A 9 0.580 -10.142 -7.145 1.00 72.41 N ATOM 113 CA ARG A 9 -0.044 -9.926 -8.445 1.00 3.40 C ATOM 114 C ARG A 9 -1.019 -8.753 -8.392 1.00 4.05 C ATOM 115 O ARG A 9 -1.476 -8.342 -7.325 1.00 32.31 O ATOM 116 CB ARG A 9 -0.774 -11.190 -8.901 1.00 54.21 C ATOM 117 CG ARG A 9 0.106 -12.156 -9.677 1.00 51.54 C ATOM 118 CD ARG A 9 0.738 -13.192 -8.762 1.00 22.03 C ATOM 119 NE ARG A 9 1.070 -14.422 -9.475 1.00 23.52 N ATOM 120 CZ ARG A 9 2.043 -14.510 -10.376 1.00 34.24 C ATOM 121 NH1 ARG A 9 2.775 -13.445 -10.671 1.00 71.34 N ATOM 122 NH2 ARG A 9 2.284 -15.665 -10.982 1.00 64.33 N ATOM 0 H ARG A 9 0.291 -11.000 -6.676 1.00 72.41 H new ATOM 0 HA ARG A 9 0.742 -9.691 -9.162 1.00 3.40 H new ATOM 0 HB2 ARG A 9 -1.177 -11.701 -8.027 1.00 54.21 H new ATOM 0 HB3 ARG A 9 -1.622 -10.905 -9.523 1.00 54.21 H new ATOM 0 HG2 ARG A 9 -0.488 -12.658 -10.441 1.00 51.54 H new ATOM 0 HG3 ARG A 9 0.888 -11.601 -10.195 1.00 51.54 H new ATOM 0 HD2 ARG A 9 1.641 -12.777 -8.314 1.00 22.03 H new ATOM 0 HD3 ARG A 9 0.053 -13.420 -7.945 1.00 22.03 H new ATOM 0 HE ARG A 9 0.525 -15.260 -9.270 1.00 23.52 H new ATOM 0 HH11 ARG A 9 2.592 -12.556 -10.206 1.00 71.34 H new ATOM 0 HH12 ARG A 9 3.521 -13.515 -11.363 1.00 71.34 H new ATOM 0 HH21 ARG A 9 1.722 -16.486 -10.757 1.00 64.33 H new ATOM 0 HH22 ARG A 9 3.031 -15.732 -11.673 1.00 64.33 H new ATOM 136 N PRO A 10 -1.344 -8.200 -9.569 1.00 54.22 N ATOM 137 CA PRO A 10 -2.268 -7.067 -9.683 1.00 43.03 C ATOM 138 C PRO A 10 -3.706 -7.456 -9.357 1.00 44.02 C ATOM 139 O PRO A 10 -4.023 -8.636 -9.217 1.00 31.20 O ATOM 140 CB PRO A 10 -2.145 -6.656 -11.153 1.00 31.03 C ATOM 141 CG PRO A 10 -1.704 -7.893 -11.857 1.00 15.15 C ATOM 142 CD PRO A 10 -0.837 -8.638 -10.880 1.00 62.03 C ATOM 0 HA PRO A 10 -2.024 -6.270 -8.981 1.00 43.03 H new ATOM 0 HB2 PRO A 10 -3.096 -6.296 -11.544 1.00 31.03 H new ATOM 0 HB3 PRO A 10 -1.423 -5.850 -11.279 1.00 31.03 H new ATOM 0 HG2 PRO A 10 -2.560 -8.497 -12.159 1.00 15.15 H new ATOM 0 HG3 PRO A 10 -1.150 -7.650 -12.764 1.00 15.15 H new ATOM 0 HD2 PRO A 10 -0.927 -9.717 -11.005 1.00 62.03 H new ATOM 0 HD3 PRO A 10 0.217 -8.389 -11.007 1.00 62.03 H new ATOM 150 N GLY A 11 -4.572 -6.455 -9.238 1.00 14.31 N ATOM 151 CA GLY A 11 -5.967 -6.713 -8.929 1.00 63.45 C ATOM 152 C GLY A 11 -6.222 -6.813 -7.439 1.00 22.24 C ATOM 153 O GLY A 11 -7.112 -6.148 -6.910 1.00 21.24 O ATOM 0 H GLY A 11 -4.333 -5.470 -9.350 1.00 14.31 H new ATOM 0 HA2 GLY A 11 -6.582 -5.916 -9.347 1.00 63.45 H new ATOM 0 HA3 GLY A 11 -6.277 -7.640 -9.411 1.00 63.45 H new ATOM 157 N GLN A 12 -5.440 -7.647 -6.761 1.00 20.24 N ATOM 158 CA GLN A 12 -5.588 -7.833 -5.322 1.00 30.00 C ATOM 159 C GLN A 12 -5.261 -6.547 -4.570 1.00 53.34 C ATOM 160 O GLN A 12 -4.415 -5.762 -4.999 1.00 51.45 O ATOM 161 CB GLN A 12 -4.681 -8.965 -4.837 1.00 34.53 C ATOM 162 CG GLN A 12 -5.164 -9.625 -3.555 1.00 13.52 C ATOM 163 CD GLN A 12 -6.550 -10.223 -3.693 1.00 33.15 C ATOM 164 OE1 GLN A 12 -7.530 -9.671 -3.190 1.00 70.54 O ATOM 165 NE2 GLN A 12 -6.640 -11.358 -4.376 1.00 30.11 N ATOM 0 H GLN A 12 -4.698 -8.204 -7.185 1.00 20.24 H new ATOM 0 HA GLN A 12 -6.626 -8.096 -5.120 1.00 30.00 H new ATOM 0 HB2 GLN A 12 -4.607 -9.721 -5.619 1.00 34.53 H new ATOM 0 HB3 GLN A 12 -3.677 -8.572 -4.677 1.00 34.53 H new ATOM 0 HG2 GLN A 12 -4.462 -10.407 -3.267 1.00 13.52 H new ATOM 0 HG3 GLN A 12 -5.168 -8.889 -2.751 1.00 13.52 H new ATOM 0 HE21 GLN A 12 -5.802 -11.781 -4.776 1.00 30.11 H new ATOM 0 HE22 GLN A 12 -7.547 -11.807 -4.501 1.00 30.11 H new ATOM 174 N THR A 13 -5.938 -6.336 -3.446 1.00 12.03 N ATOM 175 CA THR A 13 -5.721 -5.144 -2.635 1.00 73.41 C ATOM 176 C THR A 13 -4.530 -5.324 -1.701 1.00 32.21 C ATOM 177 O THR A 13 -4.300 -6.413 -1.174 1.00 70.21 O ATOM 178 CB THR A 13 -6.968 -4.800 -1.798 1.00 42.55 C ATOM 179 OG1 THR A 13 -7.126 -5.751 -0.740 1.00 74.34 O ATOM 180 CG2 THR A 13 -8.216 -4.787 -2.668 1.00 33.15 C ATOM 0 H THR A 13 -6.642 -6.975 -3.076 1.00 12.03 H new ATOM 0 HA THR A 13 -5.518 -4.325 -3.325 1.00 73.41 H new ATOM 0 HB THR A 13 -6.831 -3.806 -1.373 1.00 42.55 H new ATOM 0 HG1 THR A 13 -7.920 -5.524 -0.212 1.00 74.34 H new ATOM 0 HG21 THR A 13 -9.084 -4.542 -2.056 1.00 33.15 H new ATOM 0 HG22 THR A 13 -8.104 -4.040 -3.454 1.00 33.15 H new ATOM 0 HG23 THR A 13 -8.356 -5.770 -3.118 1.00 33.15 H new ATOM 188 N CYS A 14 -3.775 -4.250 -1.498 1.00 54.55 N ATOM 189 CA CYS A 14 -2.607 -4.288 -0.627 1.00 52.01 C ATOM 190 C CYS A 14 -2.999 -4.005 0.820 1.00 3.23 C ATOM 191 O CYS A 14 -3.955 -3.276 1.085 1.00 33.13 O ATOM 192 CB CYS A 14 -1.564 -3.271 -1.093 1.00 43.31 C ATOM 193 SG CYS A 14 0.060 -3.449 -0.287 1.00 10.55 S ATOM 0 H CYS A 14 -3.952 -3.341 -1.926 1.00 54.55 H new ATOM 0 HA CYS A 14 -2.177 -5.288 -0.680 1.00 52.01 H new ATOM 0 HB2 CYS A 14 -1.435 -3.367 -2.171 1.00 43.31 H new ATOM 0 HB3 CYS A 14 -1.943 -2.266 -0.905 1.00 43.31 H new ATOM 198 N CYS A 15 -2.253 -4.586 1.754 1.00 45.03 N ATOM 199 CA CYS A 15 -2.520 -4.398 3.174 1.00 11.43 C ATOM 200 C CYS A 15 -1.227 -4.137 3.941 1.00 0.54 C ATOM 201 O CYS A 15 -0.203 -4.771 3.687 1.00 33.30 O ATOM 202 CB CYS A 15 -3.228 -5.626 3.749 1.00 65.52 C ATOM 203 SG CYS A 15 -2.359 -7.197 3.439 1.00 63.32 S ATOM 0 H CYS A 15 -1.458 -5.192 1.552 1.00 45.03 H new ATOM 0 HA CYS A 15 -3.169 -3.529 3.284 1.00 11.43 H new ATOM 0 HB2 CYS A 15 -3.346 -5.494 4.825 1.00 65.52 H new ATOM 0 HB3 CYS A 15 -4.230 -5.687 3.324 1.00 65.52 H new ATOM 208 N ARG A 16 -1.282 -3.198 4.881 1.00 32.42 N ATOM 209 CA ARG A 16 -0.116 -2.852 5.685 1.00 61.52 C ATOM 210 C ARG A 16 -0.240 -3.420 7.096 1.00 70.44 C ATOM 211 O ARG A 16 0.155 -2.781 8.070 1.00 73.40 O ATOM 212 CB ARG A 16 0.054 -1.333 5.748 1.00 30.51 C ATOM 213 CG ARG A 16 1.498 -0.889 5.915 1.00 13.42 C ATOM 214 CD ARG A 16 1.634 0.620 5.786 1.00 42.44 C ATOM 215 NE ARG A 16 0.638 1.331 6.584 1.00 64.42 N ATOM 216 CZ ARG A 16 0.744 1.516 7.895 1.00 51.21 C ATOM 217 NH1 ARG A 16 1.796 1.047 8.552 1.00 73.03 N ATOM 218 NH2 ARG A 16 -0.204 2.173 8.552 1.00 62.05 N ATOM 0 H ARG A 16 -2.122 -2.664 5.104 1.00 32.42 H new ATOM 0 HA ARG A 16 0.763 -3.290 5.212 1.00 61.52 H new ATOM 0 HB2 ARG A 16 -0.350 -0.892 4.836 1.00 30.51 H new ATOM 0 HB3 ARG A 16 -0.535 -0.944 6.578 1.00 30.51 H new ATOM 0 HG2 ARG A 16 1.867 -1.207 6.890 1.00 13.42 H new ATOM 0 HG3 ARG A 16 2.119 -1.377 5.164 1.00 13.42 H new ATOM 0 HD2 ARG A 16 2.633 0.922 6.101 1.00 42.44 H new ATOM 0 HD3 ARG A 16 1.530 0.905 4.739 1.00 42.44 H new ATOM 0 HE ARG A 16 -0.183 1.706 6.109 1.00 64.42 H new ATOM 0 HH11 ARG A 16 2.527 0.542 8.051 1.00 73.03 H new ATOM 0 HH12 ARG A 16 1.874 1.191 9.559 1.00 73.03 H new ATOM 0 HH21 ARG A 16 -1.014 2.536 8.050 1.00 62.05 H new ATOM 0 HH22 ARG A 16 -0.122 2.315 9.559 1.00 62.05 H new ATOM 232 N GLY A 17 -0.792 -4.626 7.197 1.00 51.24 N ATOM 233 CA GLY A 17 -0.959 -5.259 8.492 1.00 71.24 C ATOM 234 C GLY A 17 0.353 -5.749 9.071 1.00 42.10 C ATOM 235 O GLY A 17 0.931 -5.107 9.949 1.00 13.05 O ATOM 0 H GLY A 17 -1.126 -5.175 6.405 1.00 51.24 H new ATOM 0 HA2 GLY A 17 -1.416 -4.550 9.183 1.00 71.24 H new ATOM 0 HA3 GLY A 17 -1.647 -6.099 8.396 1.00 71.24 H new ATOM 239 N LEU A 18 0.826 -6.890 8.581 1.00 55.55 N ATOM 240 CA LEU A 18 2.078 -7.467 9.056 1.00 0.54 C ATOM 241 C LEU A 18 3.208 -6.445 8.990 1.00 44.43 C ATOM 242 O LEU A 18 3.090 -5.414 8.326 1.00 34.10 O ATOM 243 CB LEU A 18 2.441 -8.700 8.228 1.00 21.42 C ATOM 244 CG LEU A 18 1.413 -9.832 8.223 1.00 15.22 C ATOM 245 CD1 LEU A 18 1.796 -10.897 7.208 1.00 53.04 C ATOM 246 CD2 LEU A 18 1.281 -10.439 9.612 1.00 21.32 C ATOM 0 H LEU A 18 0.361 -7.434 7.854 1.00 55.55 H new ATOM 0 HA LEU A 18 1.941 -7.763 10.096 1.00 0.54 H new ATOM 0 HB2 LEU A 18 2.609 -8.385 7.198 1.00 21.42 H new ATOM 0 HB3 LEU A 18 3.386 -9.096 8.599 1.00 21.42 H new ATOM 0 HG LEU A 18 0.447 -9.417 7.936 1.00 15.22 H new ATOM 0 HD11 LEU A 18 1.053 -11.694 7.219 1.00 53.04 H new ATOM 0 HD12 LEU A 18 1.838 -10.453 6.213 1.00 53.04 H new ATOM 0 HD13 LEU A 18 2.773 -11.308 7.463 1.00 53.04 H new ATOM 0 HD21 LEU A 18 0.545 -11.243 9.589 1.00 21.32 H new ATOM 0 HD22 LEU A 18 2.245 -10.838 9.928 1.00 21.32 H new ATOM 0 HD23 LEU A 18 0.958 -9.671 10.315 1.00 21.32 H new ATOM 258 N HIS A 19 4.306 -6.738 9.680 1.00 50.11 N ATOM 259 CA HIS A 19 5.460 -5.846 9.697 1.00 53.43 C ATOM 260 C HIS A 19 5.885 -5.480 8.278 1.00 75.03 C ATOM 261 O HIS A 19 6.318 -4.358 8.018 1.00 21.34 O ATOM 262 CB HIS A 19 6.626 -6.500 10.438 1.00 0.42 C ATOM 263 CG HIS A 19 7.678 -5.527 10.877 1.00 75.42 C ATOM 264 ND1 HIS A 19 7.407 -4.208 11.171 1.00 53.34 N ATOM 265 CD2 HIS A 19 9.007 -5.690 11.073 1.00 51.11 C ATOM 266 CE1 HIS A 19 8.524 -3.600 11.527 1.00 44.14 C ATOM 267 NE2 HIS A 19 9.510 -4.477 11.476 1.00 22.51 N ATOM 0 H HIS A 19 4.421 -7.586 10.235 1.00 50.11 H new ATOM 0 HA HIS A 19 5.174 -4.933 10.219 1.00 53.43 H new ATOM 0 HB2 HIS A 19 6.241 -7.026 11.312 1.00 0.42 H new ATOM 0 HB3 HIS A 19 7.083 -7.249 9.791 1.00 0.42 H new ATOM 0 HD2 HIS A 19 9.567 -6.603 10.938 1.00 51.11 H new ATOM 0 HE1 HIS A 19 8.616 -2.562 11.811 1.00 44.14 H new ATOM 0 HE2 HIS A 19 10.486 -4.285 11.700 1.00 22.51 H new ATOM 275 N GLY A 20 5.757 -6.436 7.362 1.00 4.20 N ATOM 276 CA GLY A 20 6.133 -6.195 5.981 1.00 2.21 C ATOM 277 C GLY A 20 4.931 -6.051 5.070 1.00 74.24 C ATOM 278 O GLY A 20 3.941 -6.768 5.219 1.00 14.30 O ATOM 0 H GLY A 20 5.400 -7.372 7.552 1.00 4.20 H new ATOM 0 HA2 GLY A 20 6.738 -5.290 5.925 1.00 2.21 H new ATOM 0 HA3 GLY A 20 6.756 -7.017 5.628 1.00 2.21 H new ATOM 282 N TYR A 21 5.015 -5.122 4.124 1.00 32.20 N ATOM 283 CA TYR A 21 3.923 -4.884 3.187 1.00 2.23 C ATOM 284 C TYR A 21 3.485 -6.184 2.519 1.00 12.45 C ATOM 285 O TYR A 21 4.291 -6.883 1.907 1.00 54.33 O ATOM 286 CB TYR A 21 4.348 -3.869 2.124 1.00 33.23 C ATOM 287 CG TYR A 21 4.176 -2.431 2.557 1.00 1.35 C ATOM 288 CD1 TYR A 21 4.947 -1.897 3.583 1.00 41.02 C ATOM 289 CD2 TYR A 21 3.243 -1.606 1.942 1.00 14.24 C ATOM 290 CE1 TYR A 21 4.794 -0.583 3.983 1.00 75.54 C ATOM 291 CE2 TYR A 21 3.083 -0.291 2.335 1.00 42.15 C ATOM 292 CZ TYR A 21 3.861 0.216 3.355 1.00 33.41 C ATOM 293 OH TYR A 21 3.704 1.525 3.750 1.00 71.54 O ATOM 0 H TYR A 21 5.828 -4.521 3.986 1.00 32.20 H new ATOM 0 HA TYR A 21 3.078 -4.482 3.747 1.00 2.23 H new ATOM 0 HB2 TYR A 21 5.394 -4.040 1.868 1.00 33.23 H new ATOM 0 HB3 TYR A 21 3.766 -4.039 1.218 1.00 33.23 H new ATOM 0 HD1 TYR A 21 5.678 -2.520 4.076 1.00 41.02 H new ATOM 0 HD2 TYR A 21 2.632 -1.999 1.143 1.00 14.24 H new ATOM 0 HE1 TYR A 21 5.401 -0.184 4.782 1.00 75.54 H new ATOM 0 HE2 TYR A 21 2.353 0.337 1.846 1.00 42.15 H new ATOM 0 HH TYR A 21 3.008 1.949 3.207 1.00 71.54 H new ATOM 303 N GLY A 22 2.199 -6.501 2.643 1.00 43.42 N ATOM 304 CA GLY A 22 1.674 -7.715 2.046 1.00 2.13 C ATOM 305 C GLY A 22 0.404 -7.470 1.256 1.00 21.30 C ATOM 306 O GLY A 22 -0.158 -6.375 1.292 1.00 25.03 O ATOM 0 H GLY A 22 1.512 -5.939 3.146 1.00 43.42 H new ATOM 0 HA2 GLY A 22 2.428 -8.149 1.390 1.00 2.13 H new ATOM 0 HA3 GLY A 22 1.475 -8.445 2.830 1.00 2.13 H new ATOM 310 N CYS A 23 -0.050 -8.492 0.538 1.00 51.00 N ATOM 311 CA CYS A 23 -1.261 -8.383 -0.267 1.00 23.30 C ATOM 312 C CYS A 23 -2.419 -9.128 0.390 1.00 15.31 C ATOM 313 O CYS A 23 -2.289 -10.292 0.768 1.00 73.51 O ATOM 314 CB CYS A 23 -1.016 -8.937 -1.672 1.00 24.21 C ATOM 315 SG CYS A 23 -0.442 -10.666 -1.700 1.00 4.11 S ATOM 0 H CYS A 23 0.403 -9.405 0.497 1.00 51.00 H new ATOM 0 HA CYS A 23 -1.525 -7.328 -0.340 1.00 23.30 H new ATOM 0 HB2 CYS A 23 -1.939 -8.863 -2.246 1.00 24.21 H new ATOM 0 HB3 CYS A 23 -0.277 -8.312 -2.174 1.00 24.21 H new ATOM 320 N CYS A 24 -3.553 -8.447 0.523 1.00 30.21 N ATOM 321 CA CYS A 24 -4.735 -9.042 1.134 1.00 35.02 C ATOM 322 C CYS A 24 -5.935 -8.954 0.196 1.00 55.23 C ATOM 323 O CYS A 24 -6.625 -9.946 -0.040 1.00 51.13 O ATOM 324 CB CYS A 24 -5.057 -8.345 2.458 1.00 42.24 C ATOM 325 SG CYS A 24 -3.835 -8.649 3.774 1.00 32.53 S ATOM 0 H CYS A 24 -3.678 -7.482 0.216 1.00 30.21 H new ATOM 0 HA CYS A 24 -4.523 -10.094 1.327 1.00 35.02 H new ATOM 0 HB2 CYS A 24 -5.128 -7.271 2.283 1.00 42.24 H new ATOM 0 HB3 CYS A 24 -6.036 -8.677 2.802 1.00 42.24 H new TER 330 CYS A 24