USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 140 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 Set 1.1: A 3 GLN : amide:sc= 0.726 K(o=1.7,f=-1.8) USER MOD Set 1.2: A 24 THR OG1 : rot -60:sc= 0.925 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 23:sc= 0.732 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 12 GLN : amide:sc= -0.0927 X(o=-0.093,f=0) USER MOD Single : A 13 TYR OH : rot -159:sc= 1.1 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 29:sc= 0.734 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0.865 USER MOD ----------------------------------------------------------------- ATOM 28 N GLN A 3 -1.414 4.153 7.785 1.00 0.00 N ATOM 29 CA GLN A 3 -0.587 2.962 7.629 1.00 0.00 C ATOM 30 C GLN A 3 0.490 3.218 6.571 1.00 0.00 C ATOM 31 O GLN A 3 1.614 2.724 6.689 1.00 0.00 O ATOM 32 CB GLN A 3 -1.474 1.768 7.260 1.00 0.00 C ATOM 33 CG GLN A 3 -2.579 1.573 8.303 1.00 0.00 C ATOM 34 CD GLN A 3 -3.599 0.550 7.981 1.00 0.00 C ATOM 35 OE1 GLN A 3 -3.765 0.052 6.873 1.00 0.00 O ATOM 36 NE2 GLN A 3 -4.339 0.295 9.035 1.00 0.00 N ATOM 0 HA GLN A 3 -0.084 2.729 8.567 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.918 1.928 6.278 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.867 0.865 7.192 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.113 1.308 9.252 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.084 2.527 8.452 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.135 0.752 9.924 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.118 -0.360 8.965 1.00 0.00 H new ATOM 43 N CYS A 4 0.128 3.994 5.544 1.00 0.00 N ATOM 44 CA CYS A 4 1.005 4.497 4.499 1.00 0.00 C ATOM 45 C CYS A 4 0.626 5.931 4.173 1.00 0.00 C ATOM 46 O CYS A 4 -0.497 6.362 4.439 1.00 0.00 O ATOM 47 CB CYS A 4 0.849 3.688 3.213 1.00 0.00 C ATOM 48 SG CYS A 4 -0.844 3.585 2.577 1.00 0.00 S ATOM 0 H CYS A 4 -0.837 4.300 5.419 1.00 0.00 H new ATOM 0 HA CYS A 4 2.030 4.423 4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.484 4.129 2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.217 2.677 3.390 1.00 0.00 H new ATOM 52 N GLN A 5 1.564 6.639 3.556 1.00 0.00 N ATOM 53 CA GLN A 5 1.398 7.960 2.982 1.00 0.00 C ATOM 54 C GLN A 5 1.218 7.843 1.467 1.00 0.00 C ATOM 55 O GLN A 5 0.502 8.644 0.869 1.00 0.00 O ATOM 56 CB GLN A 5 2.637 8.796 3.316 1.00 0.00 C ATOM 57 CG GLN A 5 2.269 10.283 3.334 1.00 0.00 C ATOM 58 CD GLN A 5 3.506 11.173 3.383 1.00 0.00 C ATOM 59 OE1 GLN A 5 3.734 11.985 2.494 1.00 0.00 O ATOM 60 NE2 GLN A 5 4.322 11.030 4.424 1.00 0.00 N ATOM 0 H GLN A 5 2.513 6.283 3.439 1.00 0.00 H new ATOM 0 HA GLN A 5 0.513 8.445 3.395 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.037 8.499 4.285 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.419 8.614 2.579 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.684 10.523 2.446 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.638 10.491 4.198 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.108 10.346 5.150 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.162 11.604 4.496 1.00 0.00 H new ATOM 67 N SER A 6 1.900 6.891 0.823 1.00 0.00 N ATOM 68 CA SER A 6 1.938 6.773 -0.632 1.00 0.00 C ATOM 69 C SER A 6 2.389 5.366 -1.013 1.00 0.00 C ATOM 70 O SER A 6 2.954 4.662 -0.190 1.00 0.00 O ATOM 71 CB SER A 6 2.891 7.829 -1.210 1.00 0.00 C ATOM 72 OG SER A 6 2.273 9.101 -1.214 1.00 0.00 O ATOM 0 H SER A 6 2.445 6.176 1.304 1.00 0.00 H new ATOM 0 HA SER A 6 0.944 6.944 -1.045 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.806 7.864 -0.619 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.177 7.553 -2.225 1.00 0.00 H new ATOM 0 HG SER A 6 1.554 9.117 -0.548 1.00 0.00 H new ATOM 77 N VAL A 7 2.144 4.930 -2.253 1.00 0.00 N ATOM 78 CA VAL A 7 2.380 3.562 -2.685 1.00 0.00 C ATOM 79 C VAL A 7 3.762 3.023 -2.286 1.00 0.00 C ATOM 80 O VAL A 7 3.892 1.855 -1.927 1.00 0.00 O ATOM 81 CB VAL A 7 2.106 3.486 -4.195 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.195 4.148 -5.049 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.913 2.032 -4.607 1.00 0.00 C ATOM 0 H VAL A 7 1.772 5.530 -2.989 1.00 0.00 H new ATOM 0 HA VAL A 7 1.693 2.897 -2.161 1.00 0.00 H new ATOM 0 HB VAL A 7 1.194 4.053 -4.381 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.936 4.057 -6.104 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.274 5.203 -4.785 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.150 3.656 -4.866 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.719 1.980 -5.678 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.814 1.465 -4.374 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.068 1.609 -4.064 1.00 0.00 H new ATOM 93 N ARG A 8 4.788 3.881 -2.316 1.00 0.00 N ATOM 94 CA ARG A 8 6.141 3.553 -1.883 1.00 0.00 C ATOM 95 C ARG A 8 6.183 2.896 -0.501 1.00 0.00 C ATOM 96 O ARG A 8 6.955 1.961 -0.296 1.00 0.00 O ATOM 97 CB ARG A 8 7.031 4.800 -1.906 1.00 0.00 C ATOM 98 CG ARG A 8 7.224 5.307 -3.342 1.00 0.00 C ATOM 99 CD ARG A 8 8.360 6.337 -3.447 1.00 0.00 C ATOM 100 NE ARG A 8 9.630 5.857 -2.870 1.00 0.00 N ATOM 101 CZ ARG A 8 10.408 4.877 -3.362 1.00 0.00 C ATOM 102 NH1 ARG A 8 10.067 4.249 -4.492 1.00 0.00 N ATOM 103 NH2 ARG A 8 11.527 4.529 -2.715 1.00 0.00 N ATOM 0 H ARG A 8 4.694 4.840 -2.649 1.00 0.00 H new ATOM 0 HA ARG A 8 6.525 2.820 -2.593 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.582 5.584 -1.296 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.000 4.569 -1.464 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.439 4.463 -3.997 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.295 5.756 -3.695 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.517 6.591 -4.495 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.060 7.253 -2.939 1.00 0.00 H new ATOM 0 HE ARG A 8 9.949 6.313 -2.015 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.214 4.513 -4.985 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.660 3.506 -4.862 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.787 5.007 -1.852 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.120 3.786 -3.085 1.00 0.00 H new ATOM 114 N ASP A 9 5.359 3.356 0.440 1.00 0.00 N ATOM 115 CA ASP A 9 5.214 2.736 1.740 1.00 0.00 C ATOM 116 C ASP A 9 4.842 1.274 1.540 1.00 0.00 C ATOM 117 O ASP A 9 5.530 0.370 2.020 1.00 0.00 O ATOM 118 CB ASP A 9 4.103 3.484 2.470 1.00 0.00 C ATOM 119 CG ASP A 9 4.511 4.884 2.877 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.486 5.004 3.645 1.00 0.00 O ATOM 121 OD2 ASP A 9 3.809 5.812 2.422 1.00 0.00 O ATOM 0 H ASP A 9 4.771 4.179 0.311 1.00 0.00 H new ATOM 0 HA ASP A 9 6.135 2.780 2.321 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.224 3.538 1.827 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.814 2.921 3.358 1.00 0.00 H new ATOM 125 N CYS A 10 3.774 1.033 0.771 1.00 0.00 N ATOM 126 CA CYS A 10 3.397 -0.331 0.454 1.00 0.00 C ATOM 127 C CYS A 10 4.516 -1.082 -0.248 1.00 0.00 C ATOM 128 O CYS A 10 4.659 -2.270 -0.002 1.00 0.00 O ATOM 129 CB CYS A 10 2.074 -0.498 -0.300 1.00 0.00 C ATOM 130 SG CYS A 10 1.010 -1.819 0.349 1.00 0.00 S ATOM 0 H CYS A 10 3.173 1.753 0.369 1.00 0.00 H new ATOM 0 HA CYS A 10 3.221 -0.779 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.527 0.444 -0.265 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.290 -0.702 -1.349 1.00 0.00 H new ATOM 134 N GLN A 11 5.302 -0.445 -1.122 1.00 0.00 N ATOM 135 CA GLN A 11 6.401 -1.150 -1.781 1.00 0.00 C ATOM 136 C GLN A 11 7.375 -1.753 -0.756 1.00 0.00 C ATOM 137 O GLN A 11 8.055 -2.728 -1.062 1.00 0.00 O ATOM 138 CB GLN A 11 7.149 -0.262 -2.785 1.00 0.00 C ATOM 139 CG GLN A 11 6.263 0.187 -3.954 1.00 0.00 C ATOM 140 CD GLN A 11 7.092 0.899 -5.020 1.00 0.00 C ATOM 141 OE1 GLN A 11 7.215 2.121 -5.020 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.684 0.138 -5.935 1.00 0.00 N ATOM 0 H GLN A 11 5.200 0.536 -1.384 1.00 0.00 H new ATOM 0 HA GLN A 11 5.950 -1.966 -2.346 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.535 0.617 -2.269 1.00 0.00 H new ATOM 0 HB3 GLN A 11 8.009 -0.806 -3.175 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.765 -0.678 -4.392 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.482 0.854 -3.589 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.565 -0.875 -5.911 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.258 0.567 -6.661 1.00 0.00 H new ATOM 149 N GLN A 12 7.456 -1.187 0.457 1.00 0.00 N ATOM 150 CA GLN A 12 8.214 -1.788 1.545 1.00 0.00 C ATOM 151 C GLN A 12 7.425 -2.957 2.146 1.00 0.00 C ATOM 152 O GLN A 12 7.969 -4.038 2.352 1.00 0.00 O ATOM 153 CB GLN A 12 8.533 -0.742 2.624 1.00 0.00 C ATOM 154 CG GLN A 12 9.265 0.478 2.046 1.00 0.00 C ATOM 155 CD GLN A 12 9.468 1.571 3.090 1.00 0.00 C ATOM 156 OE1 GLN A 12 10.589 1.998 3.341 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.382 2.042 3.696 1.00 0.00 N ATOM 0 H GLN A 12 7.000 -0.308 0.702 1.00 0.00 H new ATOM 0 HA GLN A 12 9.157 -2.165 1.150 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.607 -0.417 3.099 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.147 -1.198 3.401 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.233 0.167 1.654 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.695 0.879 1.208 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.464 1.664 3.463 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.467 2.781 4.394 1.00 0.00 H new ATOM 164 N TYR A 13 6.143 -2.731 2.453 1.00 0.00 N ATOM 165 CA TYR A 13 5.307 -3.713 3.142 1.00 0.00 C ATOM 166 C TYR A 13 4.951 -4.933 2.266 1.00 0.00 C ATOM 167 O TYR A 13 4.594 -5.980 2.802 1.00 0.00 O ATOM 168 CB TYR A 13 4.022 -3.043 3.657 1.00 0.00 C ATOM 169 CG TYR A 13 4.176 -1.896 4.654 1.00 0.00 C ATOM 170 CD1 TYR A 13 4.603 -2.158 5.972 1.00 0.00 C ATOM 171 CD2 TYR A 13 3.649 -0.626 4.354 1.00 0.00 C ATOM 172 CE1 TYR A 13 4.443 -1.180 6.976 1.00 0.00 C ATOM 173 CE2 TYR A 13 3.490 0.346 5.351 1.00 0.00 C ATOM 174 CZ TYR A 13 3.849 0.058 6.673 1.00 0.00 C ATOM 175 OH TYR A 13 3.539 0.942 7.662 1.00 0.00 O ATOM 0 H TYR A 13 5.658 -1.862 2.230 1.00 0.00 H new ATOM 0 HA TYR A 13 5.895 -4.090 3.979 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.470 -2.668 2.795 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.405 -3.812 4.121 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.054 -3.109 6.213 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.362 -0.397 3.338 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.778 -1.383 7.982 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.090 1.317 5.099 1.00 0.00 H new ATOM 0 HH TYR A 13 2.854 1.565 7.341 1.00 0.00 H new ATOM 184 N CYS A 14 4.991 -4.804 0.935 1.00 0.00 N ATOM 185 CA CYS A 14 4.429 -5.747 -0.032 1.00 0.00 C ATOM 186 C CYS A 14 5.253 -5.721 -1.312 1.00 0.00 C ATOM 187 O CYS A 14 5.660 -4.656 -1.767 1.00 0.00 O ATOM 188 CB CYS A 14 2.987 -5.351 -0.390 1.00 0.00 C ATOM 189 SG CYS A 14 1.758 -5.869 0.833 1.00 0.00 S ATOM 0 H CYS A 14 5.436 -4.004 0.485 1.00 0.00 H new ATOM 0 HA CYS A 14 4.442 -6.741 0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.936 -4.268 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.730 -5.787 -1.356 1.00 0.00 H new ATOM 193 N LEU A 15 5.445 -6.890 -1.928 1.00 0.00 N ATOM 194 CA LEU A 15 6.166 -7.011 -3.190 1.00 0.00 C ATOM 195 C LEU A 15 5.394 -6.287 -4.301 1.00 0.00 C ATOM 196 O LEU A 15 5.967 -5.475 -5.023 1.00 0.00 O ATOM 197 CB LEU A 15 6.391 -8.502 -3.506 1.00 0.00 C ATOM 198 CG LEU A 15 7.611 -8.835 -4.388 1.00 0.00 C ATOM 199 CD1 LEU A 15 7.625 -8.103 -5.733 1.00 0.00 C ATOM 200 CD2 LEU A 15 8.935 -8.593 -3.651 1.00 0.00 C ATOM 0 H LEU A 15 5.103 -7.779 -1.562 1.00 0.00 H new ATOM 0 HA LEU A 15 7.144 -6.536 -3.117 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.493 -9.040 -2.564 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.498 -8.886 -3.998 1.00 0.00 H new ATOM 0 HG LEU A 15 7.510 -9.898 -4.605 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.514 -8.390 -6.294 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.734 -8.370 -6.302 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.637 -7.027 -5.561 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.768 -8.840 -4.309 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.002 -7.545 -3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.976 -9.221 -2.761 1.00 0.00 H new ATOM 211 N THR A 16 4.090 -6.576 -4.430 1.00 0.00 N ATOM 212 CA THR A 16 3.234 -5.996 -5.468 1.00 0.00 C ATOM 213 C THR A 16 1.997 -5.320 -4.862 1.00 0.00 C ATOM 214 O THR A 16 0.914 -5.912 -4.819 1.00 0.00 O ATOM 215 CB THR A 16 2.843 -7.080 -6.485 1.00 0.00 C ATOM 216 OG1 THR A 16 3.992 -7.777 -6.916 1.00 0.00 O ATOM 217 CG2 THR A 16 2.187 -6.452 -7.719 1.00 0.00 C ATOM 0 H THR A 16 3.600 -7.223 -3.812 1.00 0.00 H new ATOM 0 HA THR A 16 3.794 -5.219 -5.988 1.00 0.00 H new ATOM 0 HB THR A 16 2.144 -7.758 -5.995 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.733 -8.467 -7.562 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.918 -7.236 -8.427 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.290 -5.911 -7.418 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.886 -5.762 -8.191 1.00 0.00 H new ATOM 225 N PRO A 17 2.132 -4.080 -4.373 1.00 0.00 N ATOM 226 CA PRO A 17 1.009 -3.349 -3.860 1.00 0.00 C ATOM 227 C PRO A 17 -0.062 -3.032 -4.905 1.00 0.00 C ATOM 228 O PRO A 17 0.175 -3.104 -6.108 1.00 0.00 O ATOM 229 CB PRO A 17 1.573 -2.135 -3.127 1.00 0.00 C ATOM 230 CG PRO A 17 3.076 -2.156 -3.329 1.00 0.00 C ATOM 231 CD PRO A 17 3.296 -3.593 -3.680 1.00 0.00 C ATOM 0 HA PRO A 17 0.444 -3.965 -3.160 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.144 -1.213 -3.520 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.326 -2.175 -2.066 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.395 -1.483 -4.125 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.617 -1.864 -2.429 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.181 -3.698 -4.307 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.473 -4.180 -2.779 1.00 0.00 H new ATOM 236 N ASP A 18 -1.252 -2.702 -4.404 1.00 0.00 N ATOM 237 CA ASP A 18 -2.424 -2.269 -5.146 1.00 0.00 C ATOM 238 C ASP A 18 -2.437 -0.747 -5.108 1.00 0.00 C ATOM 239 O ASP A 18 -2.299 -0.087 -6.134 1.00 0.00 O ATOM 240 CB ASP A 18 -3.678 -2.845 -4.469 1.00 0.00 C ATOM 241 CG ASP A 18 -4.956 -2.550 -5.238 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.946 -2.777 -6.466 1.00 0.00 O ATOM 243 OD2 ASP A 18 -5.932 -2.142 -4.574 1.00 0.00 O ATOM 0 H ASP A 18 -1.429 -2.734 -3.400 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.405 -2.615 -6.179 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.564 -3.924 -4.364 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.763 -2.434 -3.463 1.00 0.00 H new ATOM 247 N ARG A 19 -2.561 -0.183 -3.900 1.00 0.00 N ATOM 248 CA ARG A 19 -2.520 1.249 -3.698 1.00 0.00 C ATOM 249 C ARG A 19 -2.078 1.533 -2.270 1.00 0.00 C ATOM 250 O ARG A 19 -2.292 0.712 -1.387 1.00 0.00 O ATOM 251 CB ARG A 19 -3.912 1.866 -3.924 1.00 0.00 C ATOM 252 CG ARG A 19 -5.100 0.925 -3.763 1.00 0.00 C ATOM 253 CD ARG A 19 -6.440 1.563 -4.159 1.00 0.00 C ATOM 254 NE ARG A 19 -7.548 1.166 -3.270 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.807 1.623 -3.406 1.00 0.00 C ATOM 256 NH1 ARG A 19 -9.110 2.402 -4.450 1.00 0.00 N ATOM 257 NH2 ARG A 19 -9.758 1.326 -2.512 1.00 0.00 N ATOM 0 H ARG A 19 -2.692 -0.718 -3.041 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.820 1.688 -4.409 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.036 2.696 -3.228 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.941 2.286 -4.929 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.935 0.036 -4.372 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.155 0.595 -2.726 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.339 2.648 -4.143 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.683 1.280 -5.183 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.350 0.511 -2.513 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.391 2.643 -5.132 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.060 2.755 -4.564 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.536 0.742 -1.706 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.705 1.684 -2.637 1.00 0.00 H new ATOM 268 N CYS A 20 -1.582 2.748 -2.030 1.00 0.00 N ATOM 269 CA CYS A 20 -1.822 3.399 -0.751 1.00 0.00 C ATOM 270 C CYS A 20 -3.104 4.199 -0.939 1.00 0.00 C ATOM 271 O CYS A 20 -3.163 5.039 -1.837 1.00 0.00 O ATOM 272 CB CYS A 20 -0.671 4.319 -0.358 1.00 0.00 C ATOM 273 SG CYS A 20 -1.009 5.148 1.213 1.00 0.00 S ATOM 0 H CYS A 20 -1.024 3.288 -2.692 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.906 2.665 0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.250 3.741 -0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.513 5.063 -1.139 1.00 0.00 H new ATOM 277 N SER A 21 -4.170 3.876 -0.209 1.00 0.00 N ATOM 278 CA SER A 21 -5.478 4.457 -0.427 1.00 0.00 C ATOM 279 C SER A 21 -6.312 4.288 0.842 1.00 0.00 C ATOM 280 O SER A 21 -6.158 3.298 1.549 1.00 0.00 O ATOM 281 CB SER A 21 -6.108 3.803 -1.665 1.00 0.00 C ATOM 282 OG SER A 21 -5.719 4.554 -2.800 1.00 0.00 O ATOM 0 H SER A 21 -4.142 3.199 0.553 1.00 0.00 H new ATOM 0 HA SER A 21 -5.418 5.527 -0.626 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.777 2.769 -1.760 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.194 3.783 -1.575 1.00 0.00 H new ATOM 0 HG SER A 21 -4.844 4.964 -2.637 1.00 0.00 H new ATOM 287 N TYR A 22 -7.147 5.282 1.163 1.00 0.00 N ATOM 288 CA TYR A 22 -7.887 5.348 2.424 1.00 0.00 C ATOM 289 C TYR A 22 -6.956 5.161 3.634 1.00 0.00 C ATOM 290 O TYR A 22 -7.335 4.559 4.634 1.00 0.00 O ATOM 291 CB TYR A 22 -9.060 4.352 2.415 1.00 0.00 C ATOM 292 CG TYR A 22 -10.086 4.604 1.325 1.00 0.00 C ATOM 293 CD1 TYR A 22 -9.917 4.040 0.047 1.00 0.00 C ATOM 294 CD2 TYR A 22 -11.204 5.419 1.583 1.00 0.00 C ATOM 295 CE1 TYR A 22 -10.840 4.317 -0.975 1.00 0.00 C ATOM 296 CE2 TYR A 22 -12.149 5.665 0.571 1.00 0.00 C ATOM 297 CZ TYR A 22 -11.962 5.117 -0.709 1.00 0.00 C ATOM 298 OH TYR A 22 -12.867 5.350 -1.701 1.00 0.00 O ATOM 0 H TYR A 22 -7.329 6.073 0.545 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.314 6.346 2.523 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.664 3.343 2.298 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.559 4.388 3.383 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.075 3.392 -0.149 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -11.337 5.857 2.561 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.686 3.914 -1.965 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -13.017 6.274 0.777 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.587 5.920 -1.360 1.00 0.00 H new ATOM 307 N GLY A 23 -5.723 5.673 3.538 1.00 0.00 N ATOM 308 CA GLY A 23 -4.724 5.581 4.596 1.00 0.00 C ATOM 309 C GLY A 23 -4.207 4.158 4.851 1.00 0.00 C ATOM 310 O GLY A 23 -3.460 3.953 5.811 1.00 0.00 O ATOM 0 H GLY A 23 -5.392 6.168 2.710 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.880 6.222 4.340 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.152 5.971 5.519 1.00 0.00 H new ATOM 314 N THR A 24 -4.576 3.201 3.989 1.00 0.00 N ATOM 315 CA THR A 24 -4.219 1.794 4.059 1.00 0.00 C ATOM 316 C THR A 24 -3.400 1.428 2.828 1.00 0.00 C ATOM 317 O THR A 24 -3.713 1.854 1.716 1.00 0.00 O ATOM 318 CB THR A 24 -5.501 0.949 4.166 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.002 1.065 5.481 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.284 -0.542 3.876 1.00 0.00 C ATOM 0 H THR A 24 -5.164 3.409 3.182 1.00 0.00 H new ATOM 0 HA THR A 24 -3.612 1.593 4.942 1.00 0.00 H new ATOM 0 HB THR A 24 -6.193 1.329 3.415 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.329 0.744 6.117 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.231 -1.073 3.971 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.900 -0.664 2.863 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.567 -0.950 4.588 1.00 0.00 H new ATOM 328 N CYS A 25 -2.344 0.637 3.027 1.00 0.00 N ATOM 329 CA CYS A 25 -1.558 0.087 1.934 1.00 0.00 C ATOM 330 C CYS A 25 -2.195 -1.254 1.541 1.00 0.00 C ATOM 331 O CYS A 25 -2.121 -2.251 2.254 1.00 0.00 O ATOM 332 CB CYS A 25 -0.059 0.099 2.278 1.00 0.00 C ATOM 333 SG CYS A 25 0.816 -1.457 2.367 1.00 0.00 S ATOM 0 H CYS A 25 -2.014 0.363 3.952 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.582 0.698 1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.445 0.719 1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.055 0.597 3.241 1.00 0.00 H new ATOM 337 N TYR A 26 -2.943 -1.220 0.441 1.00 0.00 N ATOM 338 CA TYR A 26 -3.628 -2.340 -0.182 1.00 0.00 C ATOM 339 C TYR A 26 -2.630 -3.073 -1.069 1.00 0.00 C ATOM 340 O TYR A 26 -1.841 -2.397 -1.730 1.00 0.00 O ATOM 341 CB TYR A 26 -4.724 -1.768 -1.080 1.00 0.00 C ATOM 342 CG TYR A 26 -5.930 -1.221 -0.354 1.00 0.00 C ATOM 343 CD1 TYR A 26 -7.018 -2.076 -0.096 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.072 0.165 -0.176 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.282 -1.535 0.194 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.349 0.703 0.047 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.453 -0.143 0.219 1.00 0.00 C ATOM 348 OH TYR A 26 -9.701 0.380 0.055 1.00 0.00 O ATOM 0 H TYR A 26 -3.094 -0.350 -0.069 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.043 -3.012 0.569 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.294 -0.972 -1.688 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.055 -2.549 -1.764 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.881 -3.147 -0.121 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.207 0.811 -0.210 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.118 -2.188 0.397 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.482 1.774 0.086 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.654 1.358 0.098 1.00 0.00 H new ATOM 357 N CYS A 27 -2.686 -4.416 -1.124 1.00 0.00 N ATOM 358 CA CYS A 27 -1.757 -5.230 -1.903 1.00 0.00 C ATOM 359 C CYS A 27 -2.459 -6.197 -2.844 1.00 0.00 C ATOM 360 O CYS A 27 -3.530 -6.715 -2.528 1.00 0.00 O ATOM 361 CB CYS A 27 -0.753 -5.957 -1.003 1.00 0.00 C ATOM 362 SG CYS A 27 0.029 -4.896 0.227 1.00 0.00 S ATOM 0 H CYS A 27 -3.385 -4.964 -0.623 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.202 -4.536 -2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.263 -6.774 -0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.021 -6.405 -1.627 1.00 0.00 H new