USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 148 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+ 177:sc= 1.2 (180deg=1.12) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0104 USER MOD Single : A 12 GLN : amide:sc= 0.021 K(o=0.021,f=-9.5!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.56 K(o=-0.56,f=-2.4!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.663 1.562 -1.695 1.00 74.11 N ATOM 2 CA CYS A 1 2.518 0.431 -2.036 1.00 14.14 C ATOM 3 C CYS A 1 1.682 -0.778 -2.446 1.00 22.21 C ATOM 4 O CYS A 1 2.045 -1.920 -2.164 1.00 74.14 O ATOM 5 CB CYS A 1 3.414 0.067 -0.850 1.00 54.31 C ATOM 6 SG CYS A 1 4.931 -0.829 -1.312 1.00 52.13 S ATOM 0 H1 CYS A 1 2.251 2.356 -1.371 1.00 74.11 H new ATOM 0 H2 CYS A 1 1.121 1.852 -2.534 1.00 74.11 H new ATOM 0 H3 CYS A 1 1.007 1.285 -0.937 1.00 74.11 H new ATOM 0 HA CYS A 1 3.144 0.721 -2.880 1.00 14.14 H new ATOM 0 HB2 CYS A 1 3.690 0.980 -0.323 1.00 54.31 H new ATOM 0 HB3 CYS A 1 2.843 -0.544 -0.151 1.00 54.31 H new ATOM 11 N ALA A 2 0.563 -0.518 -3.113 1.00 34.21 N ATOM 12 CA ALA A 2 -0.323 -1.584 -3.564 1.00 60.41 C ATOM 13 C ALA A 2 0.198 -2.225 -4.846 1.00 22.42 C ATOM 14 O ALA A 2 0.351 -3.445 -4.924 1.00 0.43 O ATOM 15 CB ALA A 2 -1.731 -1.047 -3.775 1.00 62.31 C ATOM 0 H ALA A 2 0.248 0.422 -3.353 1.00 34.21 H new ATOM 0 HA ALA A 2 -0.351 -2.351 -2.790 1.00 60.41 H new ATOM 0 HB1 ALA A 2 -2.382 -1.854 -4.112 1.00 62.31 H new ATOM 0 HB2 ALA A 2 -2.111 -0.642 -2.837 1.00 62.31 H new ATOM 0 HB3 ALA A 2 -1.711 -0.259 -4.528 1.00 62.31 H new ATOM 21 N ASP A 3 0.469 -1.397 -5.848 1.00 53.04 N ATOM 22 CA ASP A 3 0.973 -1.883 -7.127 1.00 64.42 C ATOM 23 C ASP A 3 2.488 -2.058 -7.083 1.00 22.03 C ATOM 24 O ASP A 3 3.037 -2.963 -7.710 1.00 42.04 O ATOM 25 CB ASP A 3 0.592 -0.918 -8.251 1.00 34.33 C ATOM 26 CG ASP A 3 -0.907 -0.714 -8.354 1.00 10.20 C ATOM 27 OD1 ASP A 3 -1.660 -1.620 -7.939 1.00 41.01 O ATOM 28 OD2 ASP A 3 -1.327 0.353 -8.849 1.00 31.21 O ATOM 0 H ASP A 3 0.348 -0.385 -5.800 1.00 53.04 H new ATOM 0 HA ASP A 3 0.518 -2.854 -7.323 1.00 64.42 H new ATOM 0 HB2 ASP A 3 1.076 0.044 -8.080 1.00 34.33 H new ATOM 0 HB3 ASP A 3 0.970 -1.301 -9.199 1.00 34.33 H new ATOM 33 N ALA A 4 3.158 -1.185 -6.337 1.00 53.14 N ATOM 34 CA ALA A 4 4.609 -1.243 -6.210 1.00 74.23 C ATOM 35 C ALA A 4 5.071 -2.648 -5.840 1.00 63.44 C ATOM 36 O ALA A 4 6.159 -3.076 -6.226 1.00 24.23 O ATOM 37 CB ALA A 4 5.089 -0.238 -5.174 1.00 54.43 C ATOM 0 H ALA A 4 2.719 -0.429 -5.812 1.00 53.14 H new ATOM 0 HA ALA A 4 5.044 -0.988 -7.176 1.00 74.23 H new ATOM 0 HB1 ALA A 4 6.174 -0.293 -5.090 1.00 54.43 H new ATOM 0 HB2 ALA A 4 4.799 0.767 -5.480 1.00 54.43 H new ATOM 0 HB3 ALA A 4 4.638 -0.467 -4.208 1.00 54.43 H new ATOM 43 N VAL A 5 4.238 -3.362 -5.090 1.00 61.40 N ATOM 44 CA VAL A 5 4.562 -4.720 -4.668 1.00 72.02 C ATOM 45 C VAL A 5 5.013 -5.570 -5.851 1.00 32.14 C ATOM 46 O VAL A 5 5.847 -6.464 -5.704 1.00 0.31 O ATOM 47 CB VAL A 5 3.357 -5.400 -3.991 1.00 53.24 C ATOM 48 CG1 VAL A 5 2.240 -5.632 -4.998 1.00 21.54 C ATOM 49 CG2 VAL A 5 3.780 -6.708 -3.340 1.00 51.12 C ATOM 0 H VAL A 5 3.334 -3.023 -4.762 1.00 61.40 H new ATOM 0 HA VAL A 5 5.377 -4.642 -3.948 1.00 72.02 H new ATOM 0 HB VAL A 5 2.979 -4.739 -3.211 1.00 53.24 H new ATOM 0 HG11 VAL A 5 1.397 -6.113 -4.502 1.00 21.54 H new ATOM 0 HG12 VAL A 5 1.920 -4.676 -5.413 1.00 21.54 H new ATOM 0 HG13 VAL A 5 2.602 -6.273 -5.802 1.00 21.54 H new ATOM 0 HG21 VAL A 5 2.916 -7.175 -2.867 1.00 51.12 H new ATOM 0 HG22 VAL A 5 4.184 -7.378 -4.099 1.00 51.12 H new ATOM 0 HG23 VAL A 5 4.543 -6.510 -2.587 1.00 51.12 H new ATOM 59 N TYR A 6 4.456 -5.286 -7.023 1.00 4.32 N ATOM 60 CA TYR A 6 4.800 -6.025 -8.231 1.00 73.54 C ATOM 61 C TYR A 6 6.266 -5.818 -8.599 1.00 53.43 C ATOM 62 O TYR A 6 7.019 -6.777 -8.766 1.00 24.44 O ATOM 63 CB TYR A 6 3.904 -5.590 -9.393 1.00 23.34 C ATOM 64 CG TYR A 6 2.650 -6.423 -9.535 1.00 41.31 C ATOM 65 CD1 TYR A 6 2.620 -7.532 -10.371 1.00 70.01 C ATOM 66 CD2 TYR A 6 1.495 -6.100 -8.833 1.00 24.33 C ATOM 67 CE1 TYR A 6 1.476 -8.295 -10.505 1.00 1.22 C ATOM 68 CE2 TYR A 6 0.347 -6.858 -8.959 1.00 63.31 C ATOM 69 CZ TYR A 6 0.343 -7.954 -9.797 1.00 35.14 C ATOM 70 OH TYR A 6 -0.799 -8.712 -9.926 1.00 24.30 O ATOM 0 H TYR A 6 3.764 -4.549 -7.162 1.00 4.32 H new ATOM 0 HA TYR A 6 4.641 -7.085 -8.035 1.00 73.54 H new ATOM 0 HB2 TYR A 6 3.623 -4.546 -9.253 1.00 23.34 H new ATOM 0 HB3 TYR A 6 4.474 -5.645 -10.321 1.00 23.34 H new ATOM 0 HD1 TYR A 6 3.506 -7.802 -10.926 1.00 70.01 H new ATOM 0 HD2 TYR A 6 1.495 -5.242 -8.178 1.00 24.33 H new ATOM 0 HE1 TYR A 6 1.469 -9.153 -11.160 1.00 1.22 H new ATOM 0 HE2 TYR A 6 -0.542 -6.594 -8.405 1.00 63.31 H new ATOM 0 HH TYR A 6 -1.506 -8.338 -9.359 1.00 24.30 H new ATOM 80 N THR A 7 6.664 -4.556 -8.725 1.00 5.43 N ATOM 81 CA THR A 7 8.039 -4.219 -9.073 1.00 61.42 C ATOM 82 C THR A 7 8.997 -4.583 -7.944 1.00 40.44 C ATOM 83 O THR A 7 10.119 -5.029 -8.188 1.00 35.24 O ATOM 84 CB THR A 7 8.187 -2.720 -9.394 1.00 33.11 C ATOM 85 OG1 THR A 7 6.993 -2.232 -10.016 1.00 71.45 O ATOM 86 CG2 THR A 7 9.377 -2.477 -10.309 1.00 25.11 C ATOM 0 H THR A 7 6.053 -3.750 -8.591 1.00 5.43 H new ATOM 0 HA THR A 7 8.291 -4.799 -9.961 1.00 61.42 H new ATOM 0 HB THR A 7 8.354 -2.186 -8.459 1.00 33.11 H new ATOM 0 HG1 THR A 7 7.094 -1.278 -10.215 1.00 71.45 H new ATOM 0 HG21 THR A 7 9.461 -1.411 -10.521 1.00 25.11 H new ATOM 0 HG22 THR A 7 10.288 -2.822 -9.820 1.00 25.11 H new ATOM 0 HG23 THR A 7 9.236 -3.023 -11.242 1.00 25.11 H new ATOM 94 N CYS A 8 8.548 -4.389 -6.709 1.00 24.23 N ATOM 95 CA CYS A 8 9.365 -4.697 -5.541 1.00 44.31 C ATOM 96 C CYS A 8 9.566 -6.203 -5.399 1.00 3.30 C ATOM 97 O CYS A 8 10.620 -6.660 -4.955 1.00 52.41 O ATOM 98 CB CYS A 8 8.714 -4.136 -4.275 1.00 63.31 C ATOM 99 SG CYS A 8 8.469 -2.331 -4.302 1.00 34.42 S ATOM 0 H CYS A 8 7.623 -4.020 -6.491 1.00 24.23 H new ATOM 0 HA CYS A 8 10.340 -4.230 -5.677 1.00 44.31 H new ATOM 0 HB2 CYS A 8 7.749 -4.621 -4.130 1.00 63.31 H new ATOM 0 HB3 CYS A 8 9.333 -4.395 -3.416 1.00 63.31 H new ATOM 104 N ARG A 9 8.549 -6.968 -5.779 1.00 73.23 N ATOM 105 CA ARG A 9 8.613 -8.422 -5.694 1.00 33.24 C ATOM 106 C ARG A 9 9.879 -8.951 -6.362 1.00 14.04 C ATOM 107 O ARG A 9 10.419 -9.982 -5.962 1.00 10.31 O ATOM 108 CB ARG A 9 7.379 -9.048 -6.347 1.00 50.32 C ATOM 109 CG ARG A 9 6.250 -9.331 -5.370 1.00 30.50 C ATOM 110 CD ARG A 9 4.924 -9.523 -6.090 1.00 45.44 C ATOM 111 NE ARG A 9 4.645 -10.931 -6.357 1.00 53.14 N ATOM 112 CZ ARG A 9 3.790 -11.347 -7.285 1.00 32.31 C ATOM 113 NH1 ARG A 9 3.135 -10.468 -8.030 1.00 51.13 N ATOM 114 NH2 ARG A 9 3.589 -12.646 -7.469 1.00 31.04 N ATOM 0 H ARG A 9 7.670 -6.605 -6.149 1.00 73.23 H new ATOM 0 HA ARG A 9 8.637 -8.698 -4.640 1.00 33.24 H new ATOM 0 HB2 ARG A 9 7.014 -8.381 -7.128 1.00 50.32 H new ATOM 0 HB3 ARG A 9 7.669 -9.979 -6.834 1.00 50.32 H new ATOM 0 HG2 ARG A 9 6.484 -10.225 -4.791 1.00 30.50 H new ATOM 0 HG3 ARG A 9 6.165 -8.506 -4.662 1.00 30.50 H new ATOM 0 HD2 ARG A 9 4.120 -9.102 -5.487 1.00 45.44 H new ATOM 0 HD3 ARG A 9 4.939 -8.972 -7.030 1.00 45.44 H new ATOM 0 HE ARG A 9 5.133 -11.633 -5.801 1.00 53.14 H new ATOM 0 HH11 ARG A 9 3.287 -9.469 -7.892 1.00 51.13 H new ATOM 0 HH12 ARG A 9 2.479 -10.791 -8.742 1.00 51.13 H new ATOM 0 HH21 ARG A 9 4.091 -13.326 -6.898 1.00 31.04 H new ATOM 0 HH22 ARG A 9 2.932 -12.965 -8.182 1.00 31.04 H new ATOM 128 N ALA A 10 10.345 -8.238 -7.381 1.00 43.14 N ATOM 129 CA ALA A 10 11.548 -8.634 -8.104 1.00 32.23 C ATOM 130 C ALA A 10 12.727 -8.810 -7.153 1.00 12.44 C ATOM 131 O ALA A 10 13.387 -9.848 -7.151 1.00 53.14 O ATOM 132 CB ALA A 10 11.881 -7.608 -9.177 1.00 30.51 C ATOM 0 H ALA A 10 9.908 -7.383 -7.725 1.00 43.14 H new ATOM 0 HA ALA A 10 11.355 -9.594 -8.583 1.00 32.23 H new ATOM 0 HB1 ALA A 10 12.781 -7.917 -9.709 1.00 30.51 H new ATOM 0 HB2 ALA A 10 11.051 -7.535 -9.880 1.00 30.51 H new ATOM 0 HB3 ALA A 10 12.049 -6.637 -8.712 1.00 30.51 H new ATOM 138 N GLY A 11 12.987 -7.786 -6.344 1.00 74.42 N ATOM 139 CA GLY A 11 14.087 -7.848 -5.400 1.00 40.21 C ATOM 140 C GLY A 11 14.307 -6.532 -4.680 1.00 64.22 C ATOM 141 O GLY A 11 15.422 -6.011 -4.655 1.00 30.24 O ATOM 0 H GLY A 11 12.455 -6.916 -6.326 1.00 74.42 H new ATOM 0 HA2 GLY A 11 13.890 -8.631 -4.668 1.00 40.21 H new ATOM 0 HA3 GLY A 11 14.999 -8.127 -5.927 1.00 40.21 H new ATOM 145 N GLN A 12 13.242 -5.994 -4.096 1.00 1.44 N ATOM 146 CA GLN A 12 13.325 -4.729 -3.374 1.00 72.13 C ATOM 147 C GLN A 12 12.445 -4.754 -2.129 1.00 21.53 C ATOM 148 O GLN A 12 11.714 -5.716 -1.891 1.00 33.41 O ATOM 149 CB GLN A 12 12.909 -3.571 -4.283 1.00 61.12 C ATOM 150 CG GLN A 12 13.707 -3.495 -5.575 1.00 1.22 C ATOM 151 CD GLN A 12 12.996 -4.155 -6.740 1.00 3.22 C ATOM 152 OE1 GLN A 12 12.277 -5.139 -6.566 1.00 64.32 O ATOM 153 NE2 GLN A 12 13.194 -3.615 -7.937 1.00 15.32 N ATOM 0 H GLN A 12 12.312 -6.413 -4.108 1.00 1.44 H new ATOM 0 HA GLN A 12 14.360 -4.585 -3.063 1.00 72.13 H new ATOM 0 HB2 GLN A 12 11.851 -3.672 -4.525 1.00 61.12 H new ATOM 0 HB3 GLN A 12 13.024 -2.634 -3.739 1.00 61.12 H new ATOM 0 HG2 GLN A 12 13.900 -2.450 -5.817 1.00 1.22 H new ATOM 0 HG3 GLN A 12 14.676 -3.973 -5.428 1.00 1.22 H new ATOM 0 HE21 GLN A 12 13.798 -2.799 -8.035 1.00 15.32 H new ATOM 0 HE22 GLN A 12 12.742 -4.016 -8.759 1.00 15.32 H new ATOM 162 N THR A 13 12.521 -3.691 -1.335 1.00 12.32 N ATOM 163 CA THR A 13 11.733 -3.591 -0.113 1.00 30.53 C ATOM 164 C THR A 13 10.904 -2.312 -0.095 1.00 71.43 C ATOM 165 O THR A 13 11.370 -1.253 -0.515 1.00 12.52 O ATOM 166 CB THR A 13 12.631 -3.625 1.139 1.00 53.14 C ATOM 167 OG1 THR A 13 13.485 -2.476 1.159 1.00 22.13 O ATOM 168 CG2 THR A 13 13.474 -4.891 1.166 1.00 13.11 C ATOM 0 H THR A 13 13.121 -2.886 -1.517 1.00 12.32 H new ATOM 0 HA THR A 13 11.066 -4.453 -0.097 1.00 30.53 H new ATOM 0 HB THR A 13 11.990 -3.616 2.020 1.00 53.14 H new ATOM 0 HG1 THR A 13 14.052 -2.503 1.958 1.00 22.13 H new ATOM 0 HG21 THR A 13 14.100 -4.893 2.059 1.00 13.11 H new ATOM 0 HG22 THR A 13 12.820 -5.763 1.179 1.00 13.11 H new ATOM 0 HG23 THR A 13 14.107 -4.926 0.279 1.00 13.11 H new ATOM 176 N CYS A 14 9.673 -2.418 0.393 1.00 54.40 N ATOM 177 CA CYS A 14 8.778 -1.269 0.466 1.00 75.14 C ATOM 178 C CYS A 14 9.054 -0.443 1.718 1.00 13.44 C ATOM 179 O CYS A 14 9.182 -0.984 2.817 1.00 15.11 O ATOM 180 CB CYS A 14 7.319 -1.731 0.458 1.00 61.34 C ATOM 181 SG CYS A 14 6.109 -0.373 0.369 1.00 51.43 S ATOM 0 H CYS A 14 9.272 -3.288 0.744 1.00 54.40 H new ATOM 0 HA CYS A 14 8.959 -0.643 -0.408 1.00 75.14 H new ATOM 0 HB2 CYS A 14 7.165 -2.397 -0.391 1.00 61.34 H new ATOM 0 HB3 CYS A 14 7.129 -2.314 1.359 1.00 61.34 H new ATOM 186 N CYS A 15 9.144 0.872 1.545 1.00 23.32 N ATOM 187 CA CYS A 15 9.405 1.774 2.660 1.00 43.20 C ATOM 188 C CYS A 15 8.541 3.028 2.559 1.00 63.04 C ATOM 189 O CYS A 15 7.800 3.207 1.592 1.00 43.11 O ATOM 190 CB CYS A 15 10.885 2.162 2.693 1.00 12.55 C ATOM 191 SG CYS A 15 12.027 0.755 2.511 1.00 41.22 S ATOM 0 H CYS A 15 9.040 1.336 0.643 1.00 23.32 H new ATOM 0 HA CYS A 15 9.152 1.253 3.584 1.00 43.20 H new ATOM 0 HB2 CYS A 15 11.079 2.879 1.896 1.00 12.55 H new ATOM 0 HB3 CYS A 15 11.096 2.668 3.635 1.00 12.55 H new ATOM 196 N ARG A 16 8.643 3.892 3.563 1.00 54.41 N ATOM 197 CA ARG A 16 7.870 5.129 3.588 1.00 63.33 C ATOM 198 C ARG A 16 8.597 6.239 2.834 1.00 2.05 C ATOM 199 O ARG A 16 9.572 6.804 3.329 1.00 31.51 O ATOM 200 CB ARG A 16 7.609 5.563 5.031 1.00 3.21 C ATOM 201 CG ARG A 16 8.868 5.645 5.879 1.00 12.34 C ATOM 202 CD ARG A 16 8.816 4.674 7.048 1.00 1.03 C ATOM 203 NE ARG A 16 8.119 5.240 8.200 1.00 51.21 N ATOM 204 CZ ARG A 16 7.756 4.529 9.262 1.00 50.23 C ATOM 205 NH1 ARG A 16 8.023 3.232 9.318 1.00 62.33 N ATOM 206 NH2 ARG A 16 7.125 5.116 10.271 1.00 53.15 N ATOM 0 H ARG A 16 9.253 3.759 4.370 1.00 54.41 H new ATOM 0 HA ARG A 16 6.916 4.943 3.094 1.00 63.33 H new ATOM 0 HB2 ARG A 16 7.120 6.537 5.026 1.00 3.21 H new ATOM 0 HB3 ARG A 16 6.915 4.861 5.493 1.00 3.21 H new ATOM 0 HG2 ARG A 16 9.739 5.426 5.261 1.00 12.34 H new ATOM 0 HG3 ARG A 16 8.990 6.661 6.254 1.00 12.34 H new ATOM 0 HD2 ARG A 16 8.315 3.758 6.736 1.00 1.03 H new ATOM 0 HD3 ARG A 16 9.831 4.400 7.337 1.00 1.03 H new ATOM 0 HE ARG A 16 7.899 6.236 8.189 1.00 51.21 H new ATOM 0 HH11 ARG A 16 8.508 2.777 8.545 1.00 62.33 H new ATOM 0 HH12 ARG A 16 7.743 2.689 10.135 1.00 62.33 H new ATOM 0 HH21 ARG A 16 6.918 6.114 10.232 1.00 53.15 H new ATOM 0 HH22 ARG A 16 6.847 4.569 11.086 1.00 53.15 H new ATOM 220 N GLY A 17 8.115 6.547 1.634 1.00 64.41 N ATOM 221 CA GLY A 17 8.731 7.587 0.832 1.00 45.24 C ATOM 222 C GLY A 17 8.431 8.977 1.355 1.00 14.52 C ATOM 223 O GLY A 17 8.356 9.191 2.566 1.00 25.52 O ATOM 0 H GLY A 17 7.309 6.095 1.203 1.00 64.41 H new ATOM 0 HA2 GLY A 17 9.810 7.435 0.812 1.00 45.24 H new ATOM 0 HA3 GLY A 17 8.379 7.505 -0.196 1.00 45.24 H new ATOM 227 N LEU A 18 8.258 9.927 0.442 1.00 3.14 N ATOM 228 CA LEU A 18 7.965 11.306 0.819 1.00 64.25 C ATOM 229 C LEU A 18 6.465 11.513 1.002 1.00 44.32 C ATOM 230 O LEU A 18 6.027 12.116 1.982 1.00 54.21 O ATOM 231 CB LEU A 18 8.499 12.269 -0.243 1.00 41.20 C ATOM 232 CG LEU A 18 8.000 12.039 -1.670 1.00 13.41 C ATOM 233 CD1 LEU A 18 6.833 12.963 -1.982 1.00 52.23 C ATOM 234 CD2 LEU A 18 9.128 12.246 -2.670 1.00 22.33 C ATOM 0 H LEU A 18 8.315 9.768 -0.564 1.00 3.14 H new ATOM 0 HA LEU A 18 8.460 11.511 1.768 1.00 64.25 H new ATOM 0 HB2 LEU A 18 8.238 13.285 0.052 1.00 41.20 H new ATOM 0 HB3 LEU A 18 9.587 12.208 -0.246 1.00 41.20 H new ATOM 0 HG LEU A 18 7.654 11.009 -1.752 1.00 13.41 H new ATOM 0 HD11 LEU A 18 6.491 12.785 -3.002 1.00 52.23 H new ATOM 0 HD12 LEU A 18 6.017 12.767 -1.286 1.00 52.23 H new ATOM 0 HD13 LEU A 18 7.153 14.000 -1.882 1.00 52.23 H new ATOM 0 HD21 LEU A 18 8.754 12.078 -3.680 1.00 22.33 H new ATOM 0 HD22 LEU A 18 9.505 13.265 -2.587 1.00 22.33 H new ATOM 0 HD23 LEU A 18 9.934 11.543 -2.460 1.00 22.33 H new ATOM 246 N HIS A 19 5.683 11.008 0.053 1.00 0.04 N ATOM 247 CA HIS A 19 4.231 11.135 0.112 1.00 42.53 C ATOM 248 C HIS A 19 3.644 10.186 1.151 1.00 33.32 C ATOM 249 O HIS A 19 2.667 10.513 1.824 1.00 2.00 O ATOM 250 CB HIS A 19 3.618 10.852 -1.260 1.00 33.22 C ATOM 251 CG HIS A 19 4.045 9.542 -1.848 1.00 35.05 C ATOM 252 ND1 HIS A 19 5.214 9.382 -2.560 1.00 4.32 N ATOM 253 CD2 HIS A 19 3.451 8.326 -1.824 1.00 21.31 C ATOM 254 CE1 HIS A 19 5.321 8.125 -2.950 1.00 62.24 C ATOM 255 NE2 HIS A 19 4.264 7.462 -2.516 1.00 42.43 N ATOM 0 H HIS A 19 6.030 10.508 -0.765 1.00 0.04 H new ATOM 0 HA HIS A 19 3.992 12.157 0.405 1.00 42.53 H new ATOM 0 HB2 HIS A 19 2.532 10.865 -1.173 1.00 33.22 H new ATOM 0 HB3 HIS A 19 3.893 11.655 -1.944 1.00 33.22 H new ATOM 0 HD2 HIS A 19 2.513 8.081 -1.349 1.00 21.31 H new ATOM 0 HE1 HIS A 19 6.135 7.709 -3.526 1.00 62.24 H new ATOM 0 HE2 HIS A 19 4.081 6.470 -2.670 1.00 42.43 H new ATOM 263 N GLY A 20 4.246 9.007 1.276 1.00 32.32 N ATOM 264 CA GLY A 20 3.768 8.028 2.235 1.00 71.43 C ATOM 265 C GLY A 20 4.481 6.696 2.108 1.00 2.11 C ATOM 266 O GLY A 20 4.981 6.155 3.095 1.00 51.40 O ATOM 0 H GLY A 20 5.056 8.712 0.730 1.00 32.32 H new ATOM 0 HA2 GLY A 20 3.906 8.416 3.244 1.00 71.43 H new ATOM 0 HA3 GLY A 20 2.698 7.879 2.094 1.00 71.43 H new ATOM 270 N TYR A 21 4.528 6.165 0.891 1.00 11.34 N ATOM 271 CA TYR A 21 5.182 4.887 0.640 1.00 33.50 C ATOM 272 C TYR A 21 6.134 4.986 -0.548 1.00 31.31 C ATOM 273 O TYR A 21 6.258 6.038 -1.172 1.00 42.34 O ATOM 274 CB TYR A 21 4.138 3.798 0.382 1.00 41.41 C ATOM 275 CG TYR A 21 2.762 4.341 0.071 1.00 15.13 C ATOM 276 CD1 TYR A 21 2.337 4.501 -1.242 1.00 52.41 C ATOM 277 CD2 TYR A 21 1.886 4.695 1.090 1.00 20.45 C ATOM 278 CE1 TYR A 21 1.080 4.998 -1.531 1.00 22.51 C ATOM 279 CE2 TYR A 21 0.627 5.190 0.811 1.00 2.00 C ATOM 280 CZ TYR A 21 0.229 5.340 -0.501 1.00 60.10 C ATOM 281 OH TYR A 21 -1.024 5.834 -0.784 1.00 4.55 O ATOM 0 H TYR A 21 4.121 6.600 0.063 1.00 11.34 H new ATOM 0 HA TYR A 21 5.761 4.624 1.525 1.00 33.50 H new ATOM 0 HB2 TYR A 21 4.471 3.177 -0.450 1.00 41.41 H new ATOM 0 HB3 TYR A 21 4.075 3.152 1.257 1.00 41.41 H new ATOM 0 HD1 TYR A 21 3.000 4.232 -2.051 1.00 52.41 H new ATOM 0 HD2 TYR A 21 2.195 4.581 2.119 1.00 20.45 H new ATOM 0 HE1 TYR A 21 0.766 5.118 -2.557 1.00 22.51 H new ATOM 0 HE2 TYR A 21 -0.042 5.458 1.616 1.00 2.00 H new ATOM 0 HH TYR A 21 -1.497 6.024 0.053 1.00 4.55 H new ATOM 291 N GLY A 22 6.805 3.879 -0.854 1.00 54.25 N ATOM 292 CA GLY A 22 7.737 3.861 -1.966 1.00 51.05 C ATOM 293 C GLY A 22 8.875 2.883 -1.753 1.00 71.20 C ATOM 294 O GLY A 22 9.539 2.908 -0.717 1.00 4.34 O ATOM 0 H GLY A 22 6.720 2.995 -0.352 1.00 54.25 H new ATOM 0 HA2 GLY A 22 7.203 3.599 -2.879 1.00 51.05 H new ATOM 0 HA3 GLY A 22 8.144 4.862 -2.111 1.00 51.05 H new ATOM 298 N CYS A 23 9.100 2.016 -2.735 1.00 2.31 N ATOM 299 CA CYS A 23 10.164 1.023 -2.650 1.00 1.11 C ATOM 300 C CYS A 23 11.511 1.690 -2.389 1.00 4.25 C ATOM 301 O CYS A 23 11.917 2.600 -3.113 1.00 23.24 O ATOM 302 CB CYS A 23 10.230 0.204 -3.940 1.00 40.04 C ATOM 303 SG CYS A 23 10.211 -1.599 -3.679 1.00 14.32 S ATOM 0 H CYS A 23 8.559 1.981 -3.599 1.00 2.31 H new ATOM 0 HA CYS A 23 9.940 0.358 -1.816 1.00 1.11 H new ATOM 0 HB2 CYS A 23 9.387 0.477 -4.575 1.00 40.04 H new ATOM 0 HB3 CYS A 23 11.137 0.472 -4.482 1.00 40.04 H new ATOM 308 N CYS A 24 12.201 1.232 -1.349 1.00 74.30 N ATOM 309 CA CYS A 24 13.502 1.783 -0.991 1.00 31.44 C ATOM 310 C CYS A 24 14.464 1.719 -2.173 1.00 61.32 C ATOM 311 O CYS A 24 14.775 2.739 -2.789 1.00 30.35 O ATOM 312 CB CYS A 24 14.090 1.024 0.201 1.00 74.21 C ATOM 313 SG CYS A 24 13.724 1.780 1.817 1.00 22.15 S ATOM 0 H CYS A 24 11.880 0.480 -0.739 1.00 74.30 H new ATOM 0 HA CYS A 24 13.363 2.828 -0.715 1.00 31.44 H new ATOM 0 HB2 CYS A 24 13.706 0.004 0.194 1.00 74.21 H new ATOM 0 HB3 CYS A 24 15.171 0.959 0.079 1.00 74.21 H new