USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=6 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+ -110:sc= -0.234 (180deg=-2.73!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc=-0.00614 USER MOD Single : A 12 GLN : amide:sc= -0.866 K(o=-0.87,f=-2.2!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= 0.0918 K(o=0.092,f=-0.59) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.421 0.938 -1.632 1.00 51.12 N ATOM 2 CA CYS A 1 3.027 0.159 -2.705 1.00 21.32 C ATOM 3 C CYS A 1 2.123 -1.001 -3.112 1.00 61.22 C ATOM 4 O CYS A 1 2.583 -2.130 -3.282 1.00 40.13 O ATOM 5 CB CYS A 1 4.393 -0.374 -2.267 1.00 70.13 C ATOM 6 SG CYS A 1 4.373 -1.248 -0.669 1.00 71.21 S ATOM 0 H1 CYS A 1 2.131 1.867 -1.999 1.00 51.12 H new ATOM 0 H2 CYS A 1 1.588 0.435 -1.266 1.00 51.12 H new ATOM 0 H3 CYS A 1 3.111 1.068 -0.865 1.00 51.12 H new ATOM 0 HA CYS A 1 3.159 0.814 -3.566 1.00 21.32 H new ATOM 0 HB2 CYS A 1 4.770 -1.050 -3.034 1.00 70.13 H new ATOM 0 HB3 CYS A 1 5.093 0.459 -2.205 1.00 70.13 H new ATOM 11 N ALA A 2 0.835 -0.714 -3.267 1.00 51.11 N ATOM 12 CA ALA A 2 -0.133 -1.732 -3.657 1.00 13.54 C ATOM 13 C ALA A 2 0.234 -2.353 -5.000 1.00 21.33 C ATOM 14 O ALA A 2 0.328 -3.575 -5.124 1.00 55.43 O ATOM 15 CB ALA A 2 -1.532 -1.135 -3.714 1.00 22.01 C ATOM 0 H ALA A 2 0.437 0.215 -3.129 1.00 51.11 H new ATOM 0 HA ALA A 2 -0.116 -2.521 -2.905 1.00 13.54 H new ATOM 0 HB1 ALA A 2 -2.245 -1.906 -4.006 1.00 22.01 H new ATOM 0 HB2 ALA A 2 -1.801 -0.745 -2.732 1.00 22.01 H new ATOM 0 HB3 ALA A 2 -1.553 -0.326 -4.444 1.00 22.01 H new ATOM 21 N ASP A 3 0.441 -1.506 -6.002 1.00 35.12 N ATOM 22 CA ASP A 3 0.798 -1.973 -7.336 1.00 42.23 C ATOM 23 C ASP A 3 2.302 -2.208 -7.445 1.00 35.00 C ATOM 24 O ASP A 3 2.749 -3.117 -8.144 1.00 55.54 O ATOM 25 CB ASP A 3 0.350 -0.960 -8.391 1.00 43.11 C ATOM 26 CG ASP A 3 -1.046 -0.431 -8.130 1.00 11.24 C ATOM 27 OD1 ASP A 3 -1.951 -1.250 -7.867 1.00 71.12 O ATOM 28 OD2 ASP A 3 -1.234 0.803 -8.188 1.00 73.41 O ATOM 0 H ASP A 3 0.368 -0.492 -5.916 1.00 35.12 H new ATOM 0 HA ASP A 3 0.287 -2.919 -7.512 1.00 42.23 H new ATOM 0 HB2 ASP A 3 1.053 -0.127 -8.412 1.00 43.11 H new ATOM 0 HB3 ASP A 3 0.380 -1.428 -9.375 1.00 43.11 H new ATOM 33 N ALA A 4 3.076 -1.382 -6.749 1.00 63.41 N ATOM 34 CA ALA A 4 4.529 -1.501 -6.767 1.00 31.13 C ATOM 35 C ALA A 4 4.966 -2.932 -6.475 1.00 24.43 C ATOM 36 O ALA A 4 5.992 -3.393 -6.976 1.00 71.40 O ATOM 37 CB ALA A 4 5.149 -0.542 -5.761 1.00 61.14 C ATOM 0 H ALA A 4 2.722 -0.624 -6.166 1.00 63.41 H new ATOM 0 HA ALA A 4 4.878 -1.239 -7.766 1.00 31.13 H new ATOM 0 HB1 ALA A 4 6.234 -0.641 -5.785 1.00 61.14 H new ATOM 0 HB2 ALA A 4 4.872 0.481 -6.016 1.00 61.14 H new ATOM 0 HB3 ALA A 4 4.785 -0.778 -4.761 1.00 61.14 H new ATOM 43 N VAL A 5 4.182 -3.631 -5.660 1.00 25.32 N ATOM 44 CA VAL A 5 4.489 -5.011 -5.301 1.00 51.11 C ATOM 45 C VAL A 5 4.779 -5.849 -6.541 1.00 21.52 C ATOM 46 O VAL A 5 5.578 -6.785 -6.497 1.00 31.40 O ATOM 47 CB VAL A 5 3.332 -5.657 -4.517 1.00 34.31 C ATOM 48 CG1 VAL A 5 2.112 -5.830 -5.410 1.00 23.13 C ATOM 49 CG2 VAL A 5 3.766 -6.992 -3.930 1.00 1.42 C ATOM 0 H VAL A 5 3.330 -3.265 -5.236 1.00 25.32 H new ATOM 0 HA VAL A 5 5.376 -4.984 -4.668 1.00 51.11 H new ATOM 0 HB VAL A 5 3.060 -4.995 -3.695 1.00 34.31 H new ATOM 0 HG11 VAL A 5 1.305 -6.288 -4.838 1.00 23.13 H new ATOM 0 HG12 VAL A 5 1.789 -4.856 -5.778 1.00 23.13 H new ATOM 0 HG13 VAL A 5 2.367 -6.470 -6.255 1.00 23.13 H new ATOM 0 HG21 VAL A 5 2.936 -7.434 -3.379 1.00 1.42 H new ATOM 0 HG22 VAL A 5 4.066 -7.663 -4.735 1.00 1.42 H new ATOM 0 HG23 VAL A 5 4.607 -6.836 -3.255 1.00 1.42 H new ATOM 59 N TYR A 6 4.126 -5.508 -7.646 1.00 13.44 N ATOM 60 CA TYR A 6 4.312 -6.230 -8.898 1.00 72.22 C ATOM 61 C TYR A 6 5.793 -6.342 -9.248 1.00 34.33 C ATOM 62 O TYR A 6 6.345 -7.441 -9.321 1.00 11.41 O ATOM 63 CB TYR A 6 3.560 -5.530 -10.032 1.00 5.02 C ATOM 64 CG TYR A 6 2.144 -6.026 -10.216 1.00 50.42 C ATOM 65 CD1 TYR A 6 1.829 -6.933 -11.220 1.00 45.13 C ATOM 66 CD2 TYR A 6 1.120 -5.587 -9.385 1.00 62.13 C ATOM 67 CE1 TYR A 6 0.537 -7.388 -11.393 1.00 14.43 C ATOM 68 CE2 TYR A 6 -0.175 -6.038 -9.550 1.00 15.35 C ATOM 69 CZ TYR A 6 -0.462 -6.937 -10.555 1.00 33.42 C ATOM 70 OH TYR A 6 -1.751 -7.389 -10.722 1.00 73.15 O ATOM 0 H TYR A 6 3.462 -4.735 -7.700 1.00 13.44 H new ATOM 0 HA TYR A 6 3.910 -7.235 -8.771 1.00 72.22 H new ATOM 0 HB2 TYR A 6 3.538 -4.458 -9.835 1.00 5.02 H new ATOM 0 HB3 TYR A 6 4.109 -5.671 -10.963 1.00 5.02 H new ATOM 0 HD1 TYR A 6 2.609 -7.289 -11.877 1.00 45.13 H new ATOM 0 HD2 TYR A 6 1.341 -4.882 -8.597 1.00 62.13 H new ATOM 0 HE1 TYR A 6 0.310 -8.093 -12.179 1.00 14.43 H new ATOM 0 HE2 TYR A 6 -0.959 -5.688 -8.895 1.00 15.35 H new ATOM 0 HH TYR A 6 -2.332 -6.975 -10.050 1.00 73.15 H new ATOM 80 N THR A 7 6.432 -5.196 -9.462 1.00 72.43 N ATOM 81 CA THR A 7 7.848 -5.164 -9.804 1.00 41.35 C ATOM 82 C THR A 7 8.717 -5.382 -8.571 1.00 51.01 C ATOM 83 O THR A 7 9.726 -6.086 -8.626 1.00 51.34 O ATOM 84 CB THR A 7 8.236 -3.826 -10.462 1.00 4.12 C ATOM 85 OG1 THR A 7 8.011 -2.747 -9.548 1.00 20.15 O ATOM 86 CG2 THR A 7 7.435 -3.595 -11.734 1.00 33.11 C ATOM 0 H THR A 7 5.991 -4.278 -9.404 1.00 72.43 H new ATOM 0 HA THR A 7 8.020 -5.973 -10.513 1.00 41.35 H new ATOM 0 HB THR A 7 9.294 -3.868 -10.721 1.00 4.12 H new ATOM 0 HG1 THR A 7 8.262 -1.900 -9.973 1.00 20.15 H new ATOM 0 HG21 THR A 7 7.727 -2.644 -12.180 1.00 33.11 H new ATOM 0 HG22 THR A 7 7.632 -4.402 -12.439 1.00 33.11 H new ATOM 0 HG23 THR A 7 6.372 -3.573 -11.495 1.00 33.11 H new ATOM 94 N CYS A 8 8.319 -4.775 -7.458 1.00 21.00 N ATOM 95 CA CYS A 8 9.061 -4.903 -6.210 1.00 1.14 C ATOM 96 C CYS A 8 9.310 -6.370 -5.873 1.00 21.24 C ATOM 97 O CYS A 8 10.354 -6.723 -5.325 1.00 23.34 O ATOM 98 CB CYS A 8 8.299 -4.228 -5.067 1.00 72.25 C ATOM 99 SG CYS A 8 8.300 -2.408 -5.146 1.00 21.23 S ATOM 0 H CYS A 8 7.486 -4.189 -7.395 1.00 21.00 H new ATOM 0 HA CYS A 8 10.024 -4.409 -6.337 1.00 1.14 H new ATOM 0 HB2 CYS A 8 7.268 -4.581 -5.074 1.00 72.25 H new ATOM 0 HB3 CYS A 8 8.736 -4.540 -4.119 1.00 72.25 H new ATOM 104 N ARG A 9 8.344 -7.220 -6.205 1.00 33.03 N ATOM 105 CA ARG A 9 8.457 -8.649 -5.937 1.00 2.43 C ATOM 106 C ARG A 9 9.775 -9.199 -6.474 1.00 30.44 C ATOM 107 O ARG A 9 10.368 -10.102 -5.884 1.00 30.21 O ATOM 108 CB ARG A 9 7.283 -9.402 -6.565 1.00 44.23 C ATOM 109 CG ARG A 9 6.085 -9.544 -5.641 1.00 4.34 C ATOM 110 CD ARG A 9 6.234 -10.742 -4.716 1.00 71.15 C ATOM 111 NE ARG A 9 7.022 -10.423 -3.529 1.00 34.23 N ATOM 112 CZ ARG A 9 6.531 -9.786 -2.471 1.00 65.02 C ATOM 113 NH1 ARG A 9 5.262 -9.402 -2.454 1.00 25.23 N ATOM 114 NH2 ARG A 9 7.311 -9.532 -1.428 1.00 62.00 N ATOM 0 H ARG A 9 7.474 -6.944 -6.660 1.00 33.03 H new ATOM 0 HA ARG A 9 8.436 -8.794 -4.857 1.00 2.43 H new ATOM 0 HB2 ARG A 9 6.972 -8.882 -7.471 1.00 44.23 H new ATOM 0 HB3 ARG A 9 7.618 -10.394 -6.866 1.00 44.23 H new ATOM 0 HG2 ARG A 9 5.972 -8.637 -5.048 1.00 4.34 H new ATOM 0 HG3 ARG A 9 5.177 -9.652 -6.234 1.00 4.34 H new ATOM 0 HD2 ARG A 9 5.247 -11.091 -4.413 1.00 71.15 H new ATOM 0 HD3 ARG A 9 6.709 -11.561 -5.257 1.00 71.15 H new ATOM 0 HE ARG A 9 8.002 -10.704 -3.511 1.00 34.23 H new ATOM 0 HH11 ARG A 9 4.660 -9.595 -3.254 1.00 25.23 H new ATOM 0 HH12 ARG A 9 4.888 -8.913 -1.641 1.00 25.23 H new ATOM 0 HH21 ARG A 9 8.288 -9.826 -1.438 1.00 62.00 H new ATOM 0 HH22 ARG A 9 6.934 -9.043 -0.616 1.00 62.00 H new ATOM 128 N ALA A 10 10.227 -8.650 -7.596 1.00 54.32 N ATOM 129 CA ALA A 10 11.474 -9.085 -8.212 1.00 3.44 C ATOM 130 C ALA A 10 12.634 -8.993 -7.226 1.00 0.32 C ATOM 131 O ALA A 10 13.542 -9.823 -7.241 1.00 35.13 O ATOM 132 CB ALA A 10 11.767 -8.255 -9.453 1.00 65.52 C ATOM 0 H ALA A 10 9.748 -7.902 -8.097 1.00 54.32 H new ATOM 0 HA ALA A 10 11.362 -10.129 -8.505 1.00 3.44 H new ATOM 0 HB1 ALA A 10 12.701 -8.591 -9.903 1.00 65.52 H new ATOM 0 HB2 ALA A 10 10.955 -8.374 -10.171 1.00 65.52 H new ATOM 0 HB3 ALA A 10 11.855 -7.204 -9.176 1.00 65.52 H new ATOM 138 N GLY A 11 12.598 -7.976 -6.369 1.00 72.14 N ATOM 139 CA GLY A 11 13.652 -7.794 -5.389 1.00 22.21 C ATOM 140 C GLY A 11 13.737 -6.367 -4.886 1.00 54.45 C ATOM 141 O GLY A 11 14.684 -5.647 -5.202 1.00 15.43 O ATOM 0 H GLY A 11 11.857 -7.275 -6.337 1.00 72.14 H new ATOM 0 HA2 GLY A 11 13.479 -8.463 -4.546 1.00 22.21 H new ATOM 0 HA3 GLY A 11 14.607 -8.078 -5.831 1.00 22.21 H new ATOM 145 N GLN A 12 12.743 -5.956 -4.104 1.00 63.43 N ATOM 146 CA GLN A 12 12.709 -4.604 -3.560 1.00 31.22 C ATOM 147 C GLN A 12 12.101 -4.596 -2.161 1.00 41.01 C ATOM 148 O GLN A 12 11.631 -5.623 -1.670 1.00 51.11 O ATOM 149 CB GLN A 12 11.910 -3.681 -4.481 1.00 42.13 C ATOM 150 CG GLN A 12 12.512 -3.539 -5.870 1.00 53.32 C ATOM 151 CD GLN A 12 13.777 -2.703 -5.876 1.00 33.54 C ATOM 152 OE1 GLN A 12 14.765 -3.048 -5.227 1.00 60.51 O ATOM 153 NE2 GLN A 12 13.753 -1.597 -6.610 1.00 31.32 N ATOM 0 H GLN A 12 11.952 -6.540 -3.834 1.00 63.43 H new ATOM 0 HA GLN A 12 13.734 -4.240 -3.493 1.00 31.22 H new ATOM 0 HB2 GLN A 12 10.893 -4.063 -4.572 1.00 42.13 H new ATOM 0 HB3 GLN A 12 11.840 -2.695 -4.022 1.00 42.13 H new ATOM 0 HG2 GLN A 12 12.734 -4.529 -6.269 1.00 53.32 H new ATOM 0 HG3 GLN A 12 11.778 -3.085 -6.535 1.00 53.32 H new ATOM 0 HE21 GLN A 12 12.912 -1.350 -7.132 1.00 31.32 H new ATOM 0 HE22 GLN A 12 14.575 -0.995 -6.652 1.00 31.32 H new ATOM 162 N THR A 13 12.114 -3.430 -1.522 1.00 71.04 N ATOM 163 CA THR A 13 11.566 -3.288 -0.179 1.00 74.15 C ATOM 164 C THR A 13 10.691 -2.044 -0.071 1.00 64.02 C ATOM 165 O THR A 13 11.143 -0.930 -0.339 1.00 21.14 O ATOM 166 CB THR A 13 12.683 -3.210 0.878 1.00 32.31 C ATOM 167 OG1 THR A 13 13.618 -2.184 0.528 1.00 22.11 O ATOM 168 CG2 THR A 13 13.406 -4.543 1.000 1.00 44.10 C ATOM 0 H THR A 13 12.498 -2.570 -1.914 1.00 71.04 H new ATOM 0 HA THR A 13 10.959 -4.173 0.010 1.00 74.15 H new ATOM 0 HB THR A 13 12.228 -2.973 1.839 1.00 32.31 H new ATOM 0 HG1 THR A 13 14.324 -2.140 1.206 1.00 22.11 H new ATOM 0 HG21 THR A 13 14.191 -4.464 1.752 1.00 44.10 H new ATOM 0 HG22 THR A 13 12.697 -5.316 1.296 1.00 44.10 H new ATOM 0 HG23 THR A 13 13.849 -4.806 0.040 1.00 44.10 H new ATOM 176 N CYS A 14 9.438 -2.240 0.323 1.00 32.03 N ATOM 177 CA CYS A 14 8.499 -1.134 0.468 1.00 42.13 C ATOM 178 C CYS A 14 8.939 -0.189 1.582 1.00 21.24 C ATOM 179 O CYS A 14 8.971 -0.566 2.754 1.00 32.03 O ATOM 180 CB CYS A 14 7.094 -1.665 0.759 1.00 40.52 C ATOM 181 SG CYS A 14 5.770 -0.438 0.510 1.00 31.41 S ATOM 0 H CYS A 14 9.049 -3.155 0.548 1.00 32.03 H new ATOM 0 HA CYS A 14 8.483 -0.579 -0.470 1.00 42.13 H new ATOM 0 HB2 CYS A 14 6.902 -2.526 0.118 1.00 40.52 H new ATOM 0 HB3 CYS A 14 7.057 -2.020 1.789 1.00 40.52 H new ATOM 186 N CYS A 15 9.278 1.040 1.209 1.00 15.41 N ATOM 187 CA CYS A 15 9.716 2.040 2.176 1.00 52.15 C ATOM 188 C CYS A 15 8.743 3.214 2.223 1.00 55.43 C ATOM 189 O CYS A 15 7.821 3.303 1.411 1.00 10.12 O ATOM 190 CB CYS A 15 11.118 2.540 1.823 1.00 24.23 C ATOM 191 SG CYS A 15 12.362 1.218 1.670 1.00 21.44 S ATOM 0 H CYS A 15 9.258 1.368 0.243 1.00 15.41 H new ATOM 0 HA CYS A 15 9.741 1.572 3.160 1.00 52.15 H new ATOM 0 HB2 CYS A 15 11.070 3.090 0.883 1.00 24.23 H new ATOM 0 HB3 CYS A 15 11.444 3.245 2.588 1.00 24.23 H new ATOM 196 N ARG A 16 8.954 4.113 3.178 1.00 5.34 N ATOM 197 CA ARG A 16 8.096 5.282 3.332 1.00 20.44 C ATOM 198 C ARG A 16 8.811 6.547 2.866 1.00 33.43 C ATOM 199 O ARG A 16 9.453 7.236 3.657 1.00 24.11 O ATOM 200 CB ARG A 16 7.665 5.435 4.792 1.00 14.10 C ATOM 201 CG ARG A 16 6.981 4.201 5.358 1.00 1.11 C ATOM 202 CD ARG A 16 6.837 4.288 6.869 1.00 21.04 C ATOM 203 NE ARG A 16 5.836 3.355 7.378 1.00 32.44 N ATOM 204 CZ ARG A 16 5.349 3.400 8.614 1.00 43.14 C ATOM 205 NH1 ARG A 16 5.770 4.329 9.461 1.00 34.14 N ATOM 206 NH2 ARG A 16 4.440 2.516 9.003 1.00 70.31 N ATOM 0 H ARG A 16 9.712 4.055 3.858 1.00 5.34 H new ATOM 0 HA ARG A 16 7.211 5.137 2.712 1.00 20.44 H new ATOM 0 HB2 ARG A 16 8.541 5.665 5.398 1.00 14.10 H new ATOM 0 HB3 ARG A 16 6.988 6.285 4.875 1.00 14.10 H new ATOM 0 HG2 ARG A 16 5.997 4.089 4.903 1.00 1.11 H new ATOM 0 HG3 ARG A 16 7.556 3.313 5.097 1.00 1.11 H new ATOM 0 HD2 ARG A 16 7.799 4.079 7.337 1.00 21.04 H new ATOM 0 HD3 ARG A 16 6.561 5.305 7.149 1.00 21.04 H new ATOM 0 HE ARG A 16 5.491 2.628 6.750 1.00 32.44 H new ATOM 0 HH11 ARG A 16 6.469 5.011 9.165 1.00 34.14 H new ATOM 0 HH12 ARG A 16 5.395 4.362 10.409 1.00 34.14 H new ATOM 0 HH21 ARG A 16 4.114 1.800 8.353 1.00 70.31 H new ATOM 0 HH22 ARG A 16 4.067 2.552 9.952 1.00 70.31 H new ATOM 220 N GLY A 17 8.694 6.845 1.576 1.00 53.12 N ATOM 221 CA GLY A 17 9.334 8.026 1.027 1.00 61.04 C ATOM 222 C GLY A 17 8.627 9.307 1.424 1.00 60.42 C ATOM 223 O GLY A 17 7.791 9.308 2.328 1.00 1.35 O ATOM 0 H GLY A 17 8.168 6.290 0.901 1.00 53.12 H new ATOM 0 HA2 GLY A 17 10.369 8.066 1.367 1.00 61.04 H new ATOM 0 HA3 GLY A 17 9.358 7.950 -0.060 1.00 61.04 H new ATOM 227 N LEU A 18 8.963 10.400 0.748 1.00 71.10 N ATOM 228 CA LEU A 18 8.355 11.694 1.036 1.00 3.42 C ATOM 229 C LEU A 18 6.854 11.663 0.769 1.00 71.20 C ATOM 230 O LEU A 18 6.067 12.239 1.521 1.00 74.24 O ATOM 231 CB LEU A 18 9.012 12.788 0.192 1.00 63.42 C ATOM 232 CG LEU A 18 10.352 13.318 0.705 1.00 54.14 C ATOM 233 CD1 LEU A 18 10.960 14.289 -0.296 1.00 32.51 C ATOM 234 CD2 LEU A 18 10.176 13.987 2.060 1.00 25.13 C ATOM 0 H LEU A 18 9.653 10.416 -0.003 1.00 71.10 H new ATOM 0 HA LEU A 18 8.513 11.914 2.092 1.00 3.42 H new ATOM 0 HB2 LEU A 18 9.159 12.402 -0.817 1.00 63.42 H new ATOM 0 HB3 LEU A 18 8.318 13.625 0.115 1.00 63.42 H new ATOM 0 HG LEU A 18 11.034 12.476 0.823 1.00 54.14 H new ATOM 0 HD11 LEU A 18 11.913 14.656 0.086 1.00 32.51 H new ATOM 0 HD12 LEU A 18 11.122 13.779 -1.246 1.00 32.51 H new ATOM 0 HD13 LEU A 18 10.282 15.129 -0.446 1.00 32.51 H new ATOM 0 HD21 LEU A 18 11.139 14.358 2.410 1.00 25.13 H new ATOM 0 HD22 LEU A 18 9.478 14.819 1.967 1.00 25.13 H new ATOM 0 HD23 LEU A 18 9.784 13.263 2.775 1.00 25.13 H new ATOM 246 N HIS A 19 6.463 10.984 -0.305 1.00 44.54 N ATOM 247 CA HIS A 19 5.055 10.875 -0.670 1.00 44.14 C ATOM 248 C HIS A 19 4.298 10.015 0.337 1.00 63.22 C ATOM 249 O HIS A 19 3.180 10.342 0.731 1.00 73.14 O ATOM 250 CB HIS A 19 4.915 10.282 -2.073 1.00 11.03 C ATOM 251 CG HIS A 19 3.696 10.755 -2.803 1.00 71.54 C ATOM 252 ND1 HIS A 19 2.564 11.212 -2.162 1.00 42.02 N ATOM 253 CD2 HIS A 19 3.436 10.840 -4.129 1.00 42.41 C ATOM 254 CE1 HIS A 19 1.660 11.557 -3.062 1.00 3.23 C ATOM 255 NE2 HIS A 19 2.165 11.342 -4.263 1.00 71.12 N ATOM 0 H HIS A 19 7.101 10.501 -0.937 1.00 44.54 H new ATOM 0 HA HIS A 19 4.624 11.876 -0.662 1.00 44.14 H new ATOM 0 HB2 HIS A 19 5.800 10.537 -2.656 1.00 11.03 H new ATOM 0 HB3 HIS A 19 4.885 9.195 -1.998 1.00 11.03 H new ATOM 0 HD1 HIS A 19 2.443 11.274 -1.151 1.00 42.02 H new ATOM 0 HD2 HIS A 19 4.104 10.564 -4.932 1.00 42.41 H new ATOM 0 HE1 HIS A 19 0.676 11.948 -2.851 1.00 3.23 H new ATOM 263 N GLY A 20 4.917 8.912 0.749 1.00 14.23 N ATOM 264 CA GLY A 20 4.286 8.022 1.706 1.00 33.20 C ATOM 265 C GLY A 20 4.636 6.567 1.463 1.00 40.33 C ATOM 266 O GLY A 20 5.049 5.859 2.381 1.00 34.24 O ATOM 0 H GLY A 20 5.843 8.620 0.437 1.00 14.23 H new ATOM 0 HA2 GLY A 20 4.591 8.302 2.714 1.00 33.20 H new ATOM 0 HA3 GLY A 20 3.204 8.146 1.654 1.00 33.20 H new ATOM 270 N TYR A 21 4.470 6.120 0.223 1.00 22.01 N ATOM 271 CA TYR A 21 4.768 4.739 -0.137 1.00 71.14 C ATOM 272 C TYR A 21 5.665 4.679 -1.370 1.00 72.21 C ATOM 273 O TYR A 21 5.446 5.395 -2.347 1.00 22.45 O ATOM 274 CB TYR A 21 3.473 3.967 -0.397 1.00 21.02 C ATOM 275 CG TYR A 21 2.734 3.583 0.865 1.00 21.40 C ATOM 276 CD1 TYR A 21 1.546 4.211 1.217 1.00 71.23 C ATOM 277 CD2 TYR A 21 3.224 2.590 1.705 1.00 10.01 C ATOM 278 CE1 TYR A 21 0.868 3.863 2.369 1.00 0.21 C ATOM 279 CE2 TYR A 21 2.552 2.235 2.859 1.00 70.12 C ATOM 280 CZ TYR A 21 1.375 2.875 3.187 1.00 72.44 C ATOM 281 OH TYR A 21 0.702 2.525 4.335 1.00 73.54 O ATOM 0 H TYR A 21 4.131 6.694 -0.549 1.00 22.01 H new ATOM 0 HA TYR A 21 5.297 4.279 0.698 1.00 71.14 H new ATOM 0 HB2 TYR A 21 2.817 4.574 -1.022 1.00 21.02 H new ATOM 0 HB3 TYR A 21 3.705 3.064 -0.961 1.00 21.02 H new ATOM 0 HD1 TYR A 21 1.146 4.985 0.579 1.00 71.23 H new ATOM 0 HD2 TYR A 21 4.146 2.087 1.451 1.00 10.01 H new ATOM 0 HE1 TYR A 21 -0.054 4.362 2.628 1.00 0.21 H new ATOM 0 HE2 TYR A 21 2.946 1.461 3.501 1.00 70.12 H new ATOM 0 HH TYR A 21 1.192 1.813 4.797 1.00 73.54 H new ATOM 291 N GLY A 22 6.676 3.817 -1.317 1.00 3.32 N ATOM 292 CA GLY A 22 7.592 3.678 -2.434 1.00 74.13 C ATOM 293 C GLY A 22 8.754 2.757 -2.120 1.00 73.33 C ATOM 294 O GLY A 22 9.437 2.929 -1.111 1.00 3.13 O ATOM 0 H GLY A 22 6.877 3.213 -0.520 1.00 3.32 H new ATOM 0 HA2 GLY A 22 7.051 3.293 -3.298 1.00 74.13 H new ATOM 0 HA3 GLY A 22 7.975 4.660 -2.710 1.00 74.13 H new ATOM 298 N CYS A 23 8.978 1.774 -2.986 1.00 62.10 N ATOM 299 CA CYS A 23 10.064 0.820 -2.796 1.00 20.21 C ATOM 300 C CYS A 23 11.419 1.520 -2.848 1.00 52.11 C ATOM 301 O CYS A 23 11.634 2.421 -3.660 1.00 72.40 O ATOM 302 CB CYS A 23 10.002 -0.275 -3.863 1.00 51.30 C ATOM 303 SG CYS A 23 8.984 -1.712 -3.396 1.00 41.40 S ATOM 0 H CYS A 23 8.422 1.617 -3.826 1.00 62.10 H new ATOM 0 HA CYS A 23 9.947 0.366 -1.812 1.00 20.21 H new ATOM 0 HB2 CYS A 23 9.607 0.153 -4.784 1.00 51.30 H new ATOM 0 HB3 CYS A 23 11.015 -0.615 -4.078 1.00 51.30 H new ATOM 308 N CYS A 24 12.330 1.100 -1.977 1.00 13.04 N ATOM 309 CA CYS A 24 13.664 1.686 -1.922 1.00 33.51 C ATOM 310 C CYS A 24 14.472 1.315 -3.163 1.00 15.35 C ATOM 311 O CYS A 24 15.477 1.954 -3.474 1.00 12.13 O ATOM 312 CB CYS A 24 14.398 1.218 -0.664 1.00 34.34 C ATOM 313 SG CYS A 24 14.005 2.185 0.829 1.00 11.21 S ATOM 0 H CYS A 24 12.169 0.355 -1.299 1.00 13.04 H new ATOM 0 HA CYS A 24 13.557 2.770 -1.890 1.00 33.51 H new ATOM 0 HB2 CYS A 24 14.153 0.172 -0.481 1.00 34.34 H new ATOM 0 HB3 CYS A 24 15.472 1.267 -0.843 1.00 34.34 H new TER 318 CYS A 24