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+ -154:sc= 0.345 (180deg=0.0673) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 79:sc= 0.0629 USER MOD Single : A 12 GLN : amide:sc= -0.113 X(o=-0.11,f=-0.11) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.377 K(o=-0.38,f=-3!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.374 -0.059 0.284 1.00 2.01 N ATOM 2 CA CYS A 1 2.142 -0.300 -0.932 1.00 33.33 C ATOM 3 C CYS A 1 1.605 -1.516 -1.682 1.00 14.04 C ATOM 4 O CYS A 1 2.307 -2.511 -1.855 1.00 62.23 O ATOM 5 CB CYS A 1 3.620 -0.508 -0.594 1.00 55.52 C ATOM 6 SG CYS A 1 3.920 -1.767 0.687 1.00 21.11 S ATOM 0 H1 CYS A 1 1.432 0.948 0.537 1.00 2.01 H new ATOM 0 H2 CYS A 1 0.380 -0.320 0.124 1.00 2.01 H new ATOM 0 H3 CYS A 1 1.762 -0.633 1.059 1.00 2.01 H new ATOM 0 HA CYS A 1 2.042 0.575 -1.574 1.00 33.33 H new ATOM 0 HB2 CYS A 1 4.152 -0.794 -1.501 1.00 55.52 H new ATOM 0 HB3 CYS A 1 4.043 0.440 -0.262 1.00 55.52 H new ATOM 11 N ALA A 2 0.355 -1.427 -2.124 1.00 14.41 N ATOM 12 CA ALA A 2 -0.276 -2.517 -2.857 1.00 32.21 C ATOM 13 C ALA A 2 0.300 -2.639 -4.263 1.00 41.14 C ATOM 14 O ALA A 2 0.735 -3.714 -4.676 1.00 30.45 O ATOM 15 CB ALA A 2 -1.782 -2.311 -2.918 1.00 14.34 C ATOM 0 H ALA A 2 -0.241 -0.611 -1.987 1.00 14.41 H new ATOM 0 HA ALA A 2 -0.069 -3.446 -2.326 1.00 32.21 H new ATOM 0 HB1 ALA A 2 -2.240 -3.133 -3.469 1.00 14.34 H new ATOM 0 HB2 ALA A 2 -2.187 -2.282 -1.906 1.00 14.34 H new ATOM 0 HB3 ALA A 2 -2.000 -1.370 -3.423 1.00 14.34 H new ATOM 21 N ASP A 3 0.300 -1.531 -4.996 1.00 14.53 N ATOM 22 CA ASP A 3 0.823 -1.513 -6.357 1.00 20.13 C ATOM 23 C ASP A 3 2.341 -1.663 -6.357 1.00 61.51 C ATOM 24 O ASP A 3 2.911 -2.308 -7.238 1.00 14.45 O ATOM 25 CB ASP A 3 0.427 -0.215 -7.062 1.00 35.11 C ATOM 26 CG ASP A 3 -1.076 -0.058 -7.183 1.00 75.15 C ATOM 27 OD1 ASP A 3 -1.565 0.119 -8.319 1.00 41.53 O ATOM 28 OD2 ASP A 3 -1.764 -0.114 -6.143 1.00 55.21 O ATOM 0 H ASP A 3 -0.057 -0.633 -4.670 1.00 14.53 H new ATOM 0 HA ASP A 3 0.392 -2.356 -6.897 1.00 20.13 H new ATOM 0 HB2 ASP A 3 0.835 0.633 -6.512 1.00 35.11 H new ATOM 0 HB3 ASP A 3 0.873 -0.194 -8.056 1.00 35.11 H new ATOM 33 N ALA A 4 2.990 -1.064 -5.365 1.00 3.34 N ATOM 34 CA ALA A 4 4.442 -1.132 -5.250 1.00 52.30 C ATOM 35 C ALA A 4 4.931 -2.574 -5.325 1.00 4.03 C ATOM 36 O ALA A 4 6.027 -2.844 -5.818 1.00 13.42 O ATOM 37 CB ALA A 4 4.900 -0.483 -3.952 1.00 33.51 C ATOM 0 H ALA A 4 2.533 -0.526 -4.629 1.00 3.34 H new ATOM 0 HA ALA A 4 4.874 -0.585 -6.088 1.00 52.30 H new ATOM 0 HB1 ALA A 4 5.986 -0.541 -3.880 1.00 33.51 H new ATOM 0 HB2 ALA A 4 4.591 0.562 -3.939 1.00 33.51 H new ATOM 0 HB3 ALA A 4 4.452 -1.005 -3.106 1.00 33.51 H new ATOM 43 N VAL A 5 4.113 -3.498 -4.832 1.00 21.25 N ATOM 44 CA VAL A 5 4.463 -4.914 -4.843 1.00 10.42 C ATOM 45 C VAL A 5 4.916 -5.356 -6.229 1.00 64.53 C ATOM 46 O VAL A 5 5.806 -6.197 -6.364 1.00 20.00 O ATOM 47 CB VAL A 5 3.276 -5.789 -4.399 1.00 52.20 C ATOM 48 CG1 VAL A 5 3.653 -7.262 -4.442 1.00 13.22 C ATOM 49 CG2 VAL A 5 2.811 -5.389 -3.007 1.00 31.12 C ATOM 0 H VAL A 5 3.203 -3.292 -4.420 1.00 21.25 H new ATOM 0 HA VAL A 5 5.283 -5.043 -4.137 1.00 10.42 H new ATOM 0 HB VAL A 5 2.450 -5.630 -5.092 1.00 52.20 H new ATOM 0 HG11 VAL A 5 2.802 -7.865 -4.125 1.00 13.22 H new ATOM 0 HG12 VAL A 5 3.933 -7.536 -5.459 1.00 13.22 H new ATOM 0 HG13 VAL A 5 4.494 -7.442 -3.773 1.00 13.22 H new ATOM 0 HG21 VAL A 5 1.972 -6.017 -2.709 1.00 31.12 H new ATOM 0 HG22 VAL A 5 3.630 -5.517 -2.299 1.00 31.12 H new ATOM 0 HG23 VAL A 5 2.498 -4.345 -3.014 1.00 31.12 H new ATOM 59 N TYR A 6 4.300 -4.785 -7.258 1.00 35.42 N ATOM 60 CA TYR A 6 4.638 -5.123 -8.635 1.00 42.53 C ATOM 61 C TYR A 6 6.141 -5.005 -8.871 1.00 70.52 C ATOM 62 O TYR A 6 6.812 -5.990 -9.182 1.00 70.14 O ATOM 63 CB TYR A 6 3.886 -4.210 -9.605 1.00 72.25 C ATOM 64 CG TYR A 6 2.521 -4.733 -9.993 1.00 50.31 C ATOM 65 CD1 TYR A 6 2.382 -5.716 -10.965 1.00 13.12 C ATOM 66 CD2 TYR A 6 1.370 -4.244 -9.387 1.00 4.44 C ATOM 67 CE1 TYR A 6 1.137 -6.196 -11.322 1.00 54.54 C ATOM 68 CE2 TYR A 6 0.121 -4.718 -9.737 1.00 22.41 C ATOM 69 CZ TYR A 6 0.010 -5.694 -10.706 1.00 15.14 C ATOM 70 OH TYR A 6 -1.232 -6.170 -11.058 1.00 75.10 O ATOM 0 H TYR A 6 3.564 -4.086 -7.164 1.00 35.42 H new ATOM 0 HA TYR A 6 4.340 -6.156 -8.813 1.00 42.53 H new ATOM 0 HB2 TYR A 6 3.773 -3.226 -9.151 1.00 72.25 H new ATOM 0 HB3 TYR A 6 4.485 -4.079 -10.506 1.00 72.25 H new ATOM 0 HD1 TYR A 6 3.262 -6.112 -11.450 1.00 13.12 H new ATOM 0 HD2 TYR A 6 1.454 -3.480 -8.629 1.00 4.44 H new ATOM 0 HE1 TYR A 6 1.047 -6.960 -12.080 1.00 54.54 H new ATOM 0 HE2 TYR A 6 -0.763 -4.327 -9.255 1.00 22.41 H new ATOM 0 HH TYR A 6 -1.919 -5.713 -10.530 1.00 75.10 H new ATOM 80 N THR A 7 6.664 -3.793 -8.720 1.00 5.21 N ATOM 81 CA THR A 7 8.087 -3.545 -8.916 1.00 41.53 C ATOM 82 C THR A 7 8.912 -4.149 -7.786 1.00 11.54 C ATOM 83 O THR A 7 9.997 -4.685 -8.013 1.00 11.24 O ATOM 84 CB THR A 7 8.387 -2.036 -9.006 1.00 70.32 C ATOM 85 OG1 THR A 7 7.478 -1.306 -8.175 1.00 50.34 O ATOM 86 CG2 THR A 7 8.275 -1.547 -10.442 1.00 53.12 C ATOM 0 H THR A 7 6.124 -2.967 -8.462 1.00 5.21 H new ATOM 0 HA THR A 7 8.364 -4.020 -9.857 1.00 41.53 H new ATOM 0 HB THR A 7 9.407 -1.869 -8.661 1.00 70.32 H new ATOM 0 HG1 THR A 7 7.767 -1.368 -7.241 1.00 50.34 H new ATOM 0 HG21 THR A 7 8.491 -0.479 -10.481 1.00 53.12 H new ATOM 0 HG22 THR A 7 8.989 -2.084 -11.066 1.00 53.12 H new ATOM 0 HG23 THR A 7 7.265 -1.726 -10.810 1.00 53.12 H new ATOM 94 N CYS A 8 8.391 -4.059 -6.566 1.00 71.14 N ATOM 95 CA CYS A 8 9.079 -4.597 -5.399 1.00 32.00 C ATOM 96 C CYS A 8 9.419 -6.071 -5.599 1.00 72.13 C ATOM 97 O CYS A 8 10.464 -6.544 -5.152 1.00 50.14 O ATOM 98 CB CYS A 8 8.214 -4.427 -4.148 1.00 60.23 C ATOM 99 SG CYS A 8 8.506 -2.870 -3.249 1.00 34.34 S ATOM 0 H CYS A 8 7.494 -3.618 -6.361 1.00 71.14 H new ATOM 0 HA CYS A 8 10.008 -4.043 -5.269 1.00 32.00 H new ATOM 0 HB2 CYS A 8 7.164 -4.477 -4.436 1.00 60.23 H new ATOM 0 HB3 CYS A 8 8.400 -5.264 -3.474 1.00 60.23 H new ATOM 104 N ARG A 9 8.529 -6.791 -6.274 1.00 71.42 N ATOM 105 CA ARG A 9 8.734 -8.211 -6.533 1.00 72.51 C ATOM 106 C ARG A 9 10.103 -8.458 -7.160 1.00 2.25 C ATOM 107 O ARG A 9 10.747 -9.471 -6.889 1.00 62.02 O ATOM 108 CB ARG A 9 7.636 -8.747 -7.454 1.00 20.30 C ATOM 109 CG ARG A 9 6.384 -9.191 -6.715 1.00 50.21 C ATOM 110 CD ARG A 9 6.591 -10.527 -6.020 1.00 24.14 C ATOM 111 NE ARG A 9 5.332 -11.107 -5.561 1.00 51.20 N ATOM 112 CZ ARG A 9 5.254 -12.056 -4.635 1.00 12.33 C ATOM 113 NH1 ARG A 9 6.357 -12.529 -4.071 1.00 14.10 N ATOM 114 NH2 ARG A 9 4.070 -12.533 -4.270 1.00 45.02 N ATOM 0 H ARG A 9 7.659 -6.414 -6.651 1.00 71.42 H new ATOM 0 HA ARG A 9 8.690 -8.738 -5.580 1.00 72.51 H new ATOM 0 HB2 ARG A 9 7.368 -7.974 -8.174 1.00 20.30 H new ATOM 0 HB3 ARG A 9 8.030 -9.589 -8.023 1.00 20.30 H new ATOM 0 HG2 ARG A 9 6.108 -8.436 -5.979 1.00 50.21 H new ATOM 0 HG3 ARG A 9 5.554 -9.270 -7.418 1.00 50.21 H new ATOM 0 HD2 ARG A 9 7.081 -11.220 -6.705 1.00 24.14 H new ATOM 0 HD3 ARG A 9 7.260 -10.393 -5.170 1.00 24.14 H new ATOM 0 HE ARG A 9 4.465 -10.764 -5.974 1.00 51.20 H new ATOM 0 HH11 ARG A 9 7.268 -12.164 -4.348 1.00 14.10 H new ATOM 0 HH12 ARG A 9 6.294 -13.258 -3.360 1.00 14.10 H new ATOM 0 HH21 ARG A 9 3.219 -12.171 -4.701 1.00 45.02 H new ATOM 0 HH22 ARG A 9 4.011 -13.262 -3.559 1.00 45.02 H new ATOM 128 N ALA A 10 10.541 -7.524 -7.998 1.00 22.40 N ATOM 129 CA ALA A 10 11.834 -7.639 -8.661 1.00 70.35 C ATOM 130 C ALA A 10 12.957 -7.822 -7.647 1.00 25.32 C ATOM 131 O ALA A 10 13.751 -8.757 -7.746 1.00 70.14 O ATOM 132 CB ALA A 10 12.095 -6.414 -9.525 1.00 74.23 C ATOM 0 H ALA A 10 10.020 -6.680 -8.234 1.00 22.40 H new ATOM 0 HA ALA A 10 11.809 -8.522 -9.300 1.00 70.35 H new ATOM 0 HB1 ALA A 10 13.064 -6.513 -10.014 1.00 74.23 H new ATOM 0 HB2 ALA A 10 11.314 -6.329 -10.281 1.00 74.23 H new ATOM 0 HB3 ALA A 10 12.094 -5.521 -8.900 1.00 74.23 H new ATOM 138 N GLY A 11 13.019 -6.922 -6.670 1.00 62.20 N ATOM 139 CA GLY A 11 14.050 -7.002 -5.652 1.00 20.13 C ATOM 140 C GLY A 11 14.137 -5.741 -4.815 1.00 25.20 C ATOM 141 O GLY A 11 15.183 -5.094 -4.764 1.00 62.43 O ATOM 0 H GLY A 11 12.374 -6.139 -6.566 1.00 62.20 H new ATOM 0 HA2 GLY A 11 13.849 -7.853 -5.001 1.00 20.13 H new ATOM 0 HA3 GLY A 11 15.013 -7.186 -6.128 1.00 20.13 H new ATOM 145 N GLN A 12 13.036 -5.391 -4.159 1.00 1.41 N ATOM 146 CA GLN A 12 12.993 -4.197 -3.323 1.00 11.04 C ATOM 147 C GLN A 12 12.085 -4.410 -2.116 1.00 22.32 C ATOM 148 O GLN A 12 11.341 -5.389 -2.050 1.00 74.11 O ATOM 149 CB GLN A 12 12.506 -2.996 -4.136 1.00 24.22 C ATOM 150 CG GLN A 12 13.161 -2.882 -5.503 1.00 51.10 C ATOM 151 CD GLN A 12 12.899 -1.543 -6.165 1.00 64.52 C ATOM 152 OE1 GLN A 12 13.602 -0.565 -5.912 1.00 1.43 O ATOM 153 NE2 GLN A 12 11.884 -1.494 -7.020 1.00 3.32 N ATOM 0 H GLN A 12 12.162 -5.916 -4.190 1.00 1.41 H new ATOM 0 HA GLN A 12 14.003 -3.999 -2.965 1.00 11.04 H new ATOM 0 HB2 GLN A 12 11.426 -3.068 -4.265 1.00 24.22 H new ATOM 0 HB3 GLN A 12 12.699 -2.083 -3.572 1.00 24.22 H new ATOM 0 HG2 GLN A 12 14.236 -3.028 -5.400 1.00 51.10 H new ATOM 0 HG3 GLN A 12 12.791 -3.680 -6.147 1.00 51.10 H new ATOM 0 HE21 GLN A 12 11.328 -2.330 -7.200 1.00 3.32 H new ATOM 0 HE22 GLN A 12 11.661 -0.621 -7.497 1.00 3.32 H new ATOM 162 N THR A 13 12.152 -3.488 -1.161 1.00 13.32 N ATOM 163 CA THR A 13 11.337 -3.575 0.045 1.00 64.43 C ATOM 164 C THR A 13 10.358 -2.411 0.132 1.00 14.12 C ATOM 165 O THR A 13 10.590 -1.346 -0.442 1.00 34.34 O ATOM 166 CB THR A 13 12.211 -3.593 1.313 1.00 3.50 C ATOM 167 OG1 THR A 13 13.487 -4.175 1.021 1.00 35.04 O ATOM 168 CG2 THR A 13 11.533 -4.376 2.427 1.00 41.31 C ATOM 0 H THR A 13 12.763 -2.672 -1.199 1.00 13.32 H new ATOM 0 HA THR A 13 10.780 -4.510 -0.016 1.00 64.43 H new ATOM 0 HB THR A 13 12.350 -2.565 1.646 1.00 3.50 H new ATOM 0 HG1 THR A 13 14.037 -4.181 1.832 1.00 35.04 H new ATOM 0 HG21 THR A 13 12.169 -4.375 3.312 1.00 41.31 H new ATOM 0 HG22 THR A 13 10.576 -3.912 2.667 1.00 41.31 H new ATOM 0 HG23 THR A 13 11.367 -5.403 2.101 1.00 41.31 H new ATOM 176 N CYS A 14 9.262 -2.619 0.854 1.00 14.22 N ATOM 177 CA CYS A 14 8.246 -1.586 1.018 1.00 74.24 C ATOM 178 C CYS A 14 8.664 -0.575 2.081 1.00 41.43 C ATOM 179 O CYS A 14 8.659 -0.874 3.275 1.00 23.30 O ATOM 180 CB CYS A 14 6.904 -2.217 1.398 1.00 44.41 C ATOM 181 SG CYS A 14 5.564 -1.011 1.661 1.00 61.23 S ATOM 0 H CYS A 14 9.055 -3.494 1.335 1.00 14.22 H new ATOM 0 HA CYS A 14 8.139 -1.063 0.068 1.00 74.24 H new ATOM 0 HB2 CYS A 14 6.605 -2.911 0.612 1.00 44.41 H new ATOM 0 HB3 CYS A 14 7.035 -2.803 2.308 1.00 44.41 H new ATOM 186 N CYS A 15 9.026 0.625 1.638 1.00 73.00 N ATOM 187 CA CYS A 15 9.447 1.682 2.549 1.00 24.24 C ATOM 188 C CYS A 15 8.579 2.925 2.380 1.00 34.21 C ATOM 189 O CYS A 15 7.812 3.033 1.423 1.00 40.21 O ATOM 190 CB CYS A 15 10.916 2.036 2.308 1.00 1.12 C ATOM 191 SG CYS A 15 12.022 0.592 2.203 1.00 53.01 S ATOM 0 H CYS A 15 9.036 0.889 0.653 1.00 73.00 H new ATOM 0 HA CYS A 15 9.330 1.316 3.569 1.00 24.24 H new ATOM 0 HB2 CYS A 15 10.994 2.608 1.383 1.00 1.12 H new ATOM 0 HB3 CYS A 15 11.259 2.685 3.114 1.00 1.12 H new ATOM 196 N ARG A 16 8.705 3.860 3.316 1.00 74.00 N ATOM 197 CA ARG A 16 7.931 5.095 3.271 1.00 32.23 C ATOM 198 C ARG A 16 8.646 6.155 2.439 1.00 60.23 C ATOM 199 O ARG A 16 9.545 6.839 2.926 1.00 60.03 O ATOM 200 CB ARG A 16 7.688 5.621 4.687 1.00 1.11 C ATOM 201 CG ARG A 16 7.052 4.600 5.616 1.00 65.40 C ATOM 202 CD ARG A 16 6.578 5.243 6.910 1.00 74.44 C ATOM 203 NE ARG A 16 7.682 5.504 7.829 1.00 61.24 N ATOM 204 CZ ARG A 16 8.315 4.553 8.507 1.00 74.33 C ATOM 205 NH1 ARG A 16 7.954 3.284 8.369 1.00 12.32 N ATOM 206 NH2 ARG A 16 9.311 4.870 9.324 1.00 34.52 N ATOM 0 H ARG A 16 9.335 3.786 4.114 1.00 74.00 H new ATOM 0 HA ARG A 16 6.972 4.876 2.802 1.00 32.23 H new ATOM 0 HB2 ARG A 16 8.638 5.945 5.113 1.00 1.11 H new ATOM 0 HB3 ARG A 16 7.046 6.500 4.634 1.00 1.11 H new ATOM 0 HG2 ARG A 16 6.209 4.125 5.114 1.00 65.40 H new ATOM 0 HG3 ARG A 16 7.772 3.814 5.842 1.00 65.40 H new ATOM 0 HD2 ARG A 16 6.066 6.178 6.683 1.00 74.44 H new ATOM 0 HD3 ARG A 16 5.851 4.591 7.393 1.00 74.44 H new ATOM 0 HE ARG A 16 7.984 6.470 7.958 1.00 61.24 H new ATOM 0 HH11 ARG A 16 7.189 3.037 7.741 1.00 12.32 H new ATOM 0 HH12 ARG A 16 8.441 2.555 8.891 1.00 12.32 H new ATOM 0 HH21 ARG A 16 9.591 5.845 9.432 1.00 34.52 H new ATOM 0 HH22 ARG A 16 9.796 4.139 9.844 1.00 34.52 H new ATOM 220 N GLY A 17 8.240 6.284 1.179 1.00 11.32 N ATOM 221 CA GLY A 17 8.853 7.262 0.299 1.00 33.10 C ATOM 222 C GLY A 17 8.485 8.685 0.668 1.00 2.43 C ATOM 223 O GLY A 17 8.451 9.040 1.847 1.00 23.15 O ATOM 0 H GLY A 17 7.498 5.729 0.752 1.00 11.32 H new ATOM 0 HA2 GLY A 17 9.937 7.149 0.335 1.00 33.10 H new ATOM 0 HA3 GLY A 17 8.546 7.065 -0.728 1.00 33.10 H new ATOM 227 N LEU A 18 8.211 9.504 -0.341 1.00 13.51 N ATOM 228 CA LEU A 18 7.845 10.899 -0.117 1.00 23.12 C ATOM 229 C LEU A 18 6.343 11.039 0.107 1.00 20.13 C ATOM 230 O LEU A 18 5.901 11.461 1.176 1.00 12.22 O ATOM 231 CB LEU A 18 8.277 11.757 -1.307 1.00 1.40 C ATOM 232 CG LEU A 18 9.768 11.736 -1.644 1.00 5.11 C ATOM 233 CD1 LEU A 18 10.022 12.402 -2.987 1.00 53.15 C ATOM 234 CD2 LEU A 18 10.573 12.420 -0.548 1.00 33.43 C ATOM 0 H LEU A 18 8.235 9.227 -1.322 1.00 13.51 H new ATOM 0 HA LEU A 18 8.361 11.245 0.779 1.00 23.12 H new ATOM 0 HB2 LEU A 18 7.722 11.429 -2.186 1.00 1.40 H new ATOM 0 HB3 LEU A 18 7.984 12.788 -1.111 1.00 1.40 H new ATOM 0 HG LEU A 18 10.090 10.697 -1.710 1.00 5.11 H new ATOM 0 HD11 LEU A 18 11.089 12.377 -3.209 1.00 53.15 H new ATOM 0 HD12 LEU A 18 9.476 11.870 -3.766 1.00 53.15 H new ATOM 0 HD13 LEU A 18 9.683 13.437 -2.950 1.00 53.15 H new ATOM 0 HD21 LEU A 18 11.632 12.395 -0.805 1.00 33.43 H new ATOM 0 HD22 LEU A 18 10.247 13.456 -0.450 1.00 33.43 H new ATOM 0 HD23 LEU A 18 10.417 11.899 0.397 1.00 33.43 H new ATOM 246 N HIS A 19 5.563 10.680 -0.907 1.00 75.30 N ATOM 247 CA HIS A 19 4.109 10.763 -0.820 1.00 31.43 C ATOM 248 C HIS A 19 3.584 9.910 0.332 1.00 43.12 C ATOM 249 O HIS A 19 2.641 10.294 1.021 1.00 34.34 O ATOM 250 CB HIS A 19 3.471 10.312 -2.135 1.00 4.45 C ATOM 251 CG HIS A 19 3.979 8.991 -2.625 1.00 2.41 C ATOM 252 ND1 HIS A 19 5.193 8.841 -3.261 1.00 25.24 N ATOM 253 CD2 HIS A 19 3.430 7.756 -2.568 1.00 60.52 C ATOM 254 CE1 HIS A 19 5.369 7.570 -3.575 1.00 74.23 C ATOM 255 NE2 HIS A 19 4.313 6.890 -3.166 1.00 31.13 N ATOM 0 H HIS A 19 5.913 10.329 -1.798 1.00 75.30 H new ATOM 0 HA HIS A 19 3.840 11.802 -0.632 1.00 31.43 H new ATOM 0 HB2 HIS A 19 2.391 10.250 -2.003 1.00 4.45 H new ATOM 0 HB3 HIS A 19 3.656 11.069 -2.897 1.00 4.45 H new ATOM 0 HD2 HIS A 19 2.475 7.499 -2.133 1.00 60.52 H new ATOM 0 HE1 HIS A 19 6.230 7.157 -4.080 1.00 74.23 H new ATOM 0 HE2 HIS A 19 4.176 5.885 -3.276 1.00 31.13 H new ATOM 263 N GLY A 20 4.203 8.750 0.533 1.00 11.41 N ATOM 264 CA GLY A 20 3.784 7.862 1.601 1.00 32.31 C ATOM 265 C GLY A 20 4.546 6.551 1.598 1.00 51.52 C ATOM 266 O GLY A 20 5.088 6.138 2.623 1.00 35.32 O ATOM 0 H GLY A 20 4.987 8.410 -0.025 1.00 11.41 H new ATOM 0 HA2 GLY A 20 3.927 8.360 2.560 1.00 32.31 H new ATOM 0 HA3 GLY A 20 2.718 7.659 1.503 1.00 32.31 H new ATOM 270 N TYR A 21 4.587 5.896 0.443 1.00 3.02 N ATOM 271 CA TYR A 21 5.285 4.623 0.312 1.00 62.43 C ATOM 272 C TYR A 21 6.201 4.627 -0.908 1.00 71.45 C ATOM 273 O TYR A 21 6.278 5.614 -1.638 1.00 2.43 O ATOM 274 CB TYR A 21 4.280 3.475 0.205 1.00 72.20 C ATOM 275 CG TYR A 21 2.897 3.918 -0.217 1.00 1.14 C ATOM 276 CD1 TYR A 21 2.508 3.874 -1.550 1.00 1.13 C ATOM 277 CD2 TYR A 21 1.979 4.380 0.719 1.00 42.23 C ATOM 278 CE1 TYR A 21 1.246 4.279 -1.939 1.00 62.12 C ATOM 279 CE2 TYR A 21 0.715 4.786 0.338 1.00 35.34 C ATOM 280 CZ TYR A 21 0.353 4.734 -0.992 1.00 31.33 C ATOM 281 OH TYR A 21 -0.906 5.137 -1.376 1.00 24.55 O ATOM 0 H TYR A 21 4.145 6.226 -0.415 1.00 3.02 H new ATOM 0 HA TYR A 21 5.897 4.480 1.203 1.00 62.43 H new ATOM 0 HB2 TYR A 21 4.652 2.743 -0.512 1.00 72.20 H new ATOM 0 HB3 TYR A 21 4.213 2.971 1.169 1.00 72.20 H new ATOM 0 HD1 TYR A 21 3.204 3.517 -2.295 1.00 1.13 H new ATOM 0 HD2 TYR A 21 2.259 4.422 1.761 1.00 42.23 H new ATOM 0 HE1 TYR A 21 0.960 4.239 -2.980 1.00 62.12 H new ATOM 0 HE2 TYR A 21 0.014 5.142 1.078 1.00 35.34 H new ATOM 0 HH TYR A 21 -1.411 5.428 -0.588 1.00 24.55 H new ATOM 291 N GLY A 22 6.894 3.512 -1.124 1.00 52.41 N ATOM 292 CA GLY A 22 7.795 3.407 -2.257 1.00 21.24 C ATOM 293 C GLY A 22 8.827 2.311 -2.076 1.00 42.50 C ATOM 294 O GLY A 22 9.412 2.170 -1.001 1.00 74.34 O ATOM 0 H GLY A 22 6.847 2.681 -0.535 1.00 52.41 H new ATOM 0 HA2 GLY A 22 7.217 3.212 -3.160 1.00 21.24 H new ATOM 0 HA3 GLY A 22 8.303 4.360 -2.403 1.00 21.24 H new ATOM 298 N CYS A 23 9.052 1.533 -3.129 1.00 71.11 N ATOM 299 CA CYS A 23 10.019 0.443 -3.082 1.00 72.25 C ATOM 300 C CYS A 23 11.432 0.978 -2.869 1.00 31.11 C ATOM 301 O CYS A 23 11.870 1.898 -3.560 1.00 4.12 O ATOM 302 CB CYS A 23 9.961 -0.374 -4.375 1.00 12.11 C ATOM 303 SG CYS A 23 8.443 -1.363 -4.562 1.00 33.44 S ATOM 0 H CYS A 23 8.578 1.637 -4.026 1.00 71.11 H new ATOM 0 HA CYS A 23 9.762 -0.201 -2.241 1.00 72.25 H new ATOM 0 HB2 CYS A 23 10.047 0.304 -5.224 1.00 12.11 H new ATOM 0 HB3 CYS A 23 10.823 -1.041 -4.410 1.00 12.11 H new ATOM 308 N CYS A 24 12.140 0.395 -1.908 1.00 23.23 N ATOM 309 CA CYS A 24 13.503 0.811 -1.602 1.00 4.53 C ATOM 310 C CYS A 24 14.476 0.314 -2.667 1.00 3.20 C ATOM 311 O CYS A 24 15.143 -0.705 -2.485 1.00 52.23 O ATOM 312 CB CYS A 24 13.923 0.287 -0.227 1.00 60.42 C ATOM 313 SG CYS A 24 13.616 1.452 1.139 1.00 32.42 S ATOM 0 H CYS A 24 11.792 -0.368 -1.327 1.00 23.23 H new ATOM 0 HA CYS A 24 13.529 1.901 -1.591 1.00 4.53 H new ATOM 0 HB2 CYS A 24 13.389 -0.641 -0.025 1.00 60.42 H new ATOM 0 HB3 CYS A 24 14.985 0.045 -0.252 1.00 60.42 H new