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 Single : A 3 GLN : amide:sc= 0.309 K(o=0.31,f=-5.3!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 17:sc= 0.852 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 37:sc= 0.761 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 70:sc= 1.09 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLN A 3 -1.629 4.335 7.542 1.00 0.00 N ATOM 29 CA GLN A 3 -0.778 3.190 7.220 1.00 0.00 C ATOM 30 C GLN A 3 0.372 3.624 6.313 1.00 0.00 C ATOM 31 O GLN A 3 1.463 3.062 6.370 1.00 0.00 O ATOM 32 CB GLN A 3 -1.568 2.093 6.505 1.00 0.00 C ATOM 33 CG GLN A 3 -2.665 1.494 7.382 1.00 0.00 C ATOM 34 CD GLN A 3 -3.321 0.315 6.779 1.00 0.00 C ATOM 35 OE1 GLN A 3 -3.011 -0.161 5.689 1.00 0.00 O ATOM 36 NE2 GLN A 3 -4.233 -0.169 7.590 1.00 0.00 N ATOM 0 HA GLN A 3 -0.391 2.799 8.161 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.015 2.504 5.600 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.885 1.303 6.193 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.237 1.210 8.343 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.418 2.257 7.581 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.424 0.295 8.478 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.751 -1.009 7.332 1.00 0.00 H new ATOM 43 N CYS A 4 0.093 4.585 5.434 1.00 0.00 N ATOM 44 CA CYS A 4 0.988 5.031 4.385 1.00 0.00 C ATOM 45 C CYS A 4 0.599 6.440 3.981 1.00 0.00 C ATOM 46 O CYS A 4 -0.485 6.917 4.321 1.00 0.00 O ATOM 47 CB CYS A 4 0.852 4.127 3.159 1.00 0.00 C ATOM 48 SG CYS A 4 -0.827 3.989 2.489 1.00 0.00 S ATOM 0 H CYS A 4 -0.795 5.087 5.439 1.00 0.00 H new ATOM 0 HA CYS A 4 2.014 4.999 4.752 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.510 4.502 2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.205 3.130 3.421 1.00 0.00 H new ATOM 52 N GLN A 5 1.498 7.065 3.227 1.00 0.00 N ATOM 53 CA GLN A 5 1.302 8.323 2.530 1.00 0.00 C ATOM 54 C GLN A 5 1.367 8.125 1.011 1.00 0.00 C ATOM 55 O GLN A 5 0.791 8.924 0.274 1.00 0.00 O ATOM 56 CB GLN A 5 2.355 9.339 2.987 1.00 0.00 C ATOM 57 CG GLN A 5 2.319 9.525 4.508 1.00 0.00 C ATOM 58 CD GLN A 5 3.113 10.755 4.935 1.00 0.00 C ATOM 59 OE1 GLN A 5 4.325 10.695 5.101 1.00 0.00 O ATOM 60 NE2 GLN A 5 2.439 11.887 5.119 1.00 0.00 N ATOM 0 H GLN A 5 2.432 6.683 3.081 1.00 0.00 H new ATOM 0 HA GLN A 5 0.311 8.705 2.774 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.346 9.002 2.682 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.178 10.296 2.496 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.285 9.623 4.840 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.727 8.639 4.995 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.430 11.909 4.974 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.932 12.733 5.405 1.00 0.00 H new ATOM 67 N SER A 6 2.077 7.107 0.508 1.00 0.00 N ATOM 68 CA SER A 6 2.267 6.897 -0.922 1.00 0.00 C ATOM 69 C SER A 6 2.682 5.448 -1.152 1.00 0.00 C ATOM 70 O SER A 6 3.204 4.808 -0.248 1.00 0.00 O ATOM 71 CB SER A 6 3.340 7.858 -1.449 1.00 0.00 C ATOM 72 OG SER A 6 2.809 9.158 -1.603 1.00 0.00 O ATOM 0 H SER A 6 2.536 6.406 1.090 1.00 0.00 H new ATOM 0 HA SER A 6 1.339 7.095 -1.459 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.184 7.883 -0.760 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.720 7.499 -2.405 1.00 0.00 H new ATOM 0 HG SER A 6 1.975 9.233 -1.093 1.00 0.00 H new ATOM 77 N VAL A 7 2.449 4.910 -2.353 1.00 0.00 N ATOM 78 CA VAL A 7 2.628 3.500 -2.653 1.00 0.00 C ATOM 79 C VAL A 7 3.951 2.922 -2.129 1.00 0.00 C ATOM 80 O VAL A 7 3.967 1.798 -1.637 1.00 0.00 O ATOM 81 CB VAL A 7 2.417 3.304 -4.163 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.577 3.831 -5.016 1.00 0.00 C ATOM 83 CG2 VAL A 7 2.151 1.835 -4.463 1.00 0.00 C ATOM 0 H VAL A 7 2.126 5.457 -3.151 1.00 0.00 H new ATOM 0 HA VAL A 7 1.881 2.919 -2.112 1.00 0.00 H new ATOM 0 HB VAL A 7 1.548 3.901 -4.440 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.360 3.660 -6.070 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.702 4.899 -4.840 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.495 3.309 -4.745 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.002 1.704 -5.535 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.003 1.237 -4.139 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.257 1.511 -3.930 1.00 0.00 H new ATOM 93 N ARG A 8 5.039 3.697 -2.192 1.00 0.00 N ATOM 94 CA ARG A 8 6.352 3.347 -1.651 1.00 0.00 C ATOM 95 C ARG A 8 6.282 2.751 -0.240 1.00 0.00 C ATOM 96 O ARG A 8 6.951 1.758 0.048 1.00 0.00 O ATOM 97 CB ARG A 8 7.263 4.580 -1.656 1.00 0.00 C ATOM 98 CG ARG A 8 7.577 5.048 -3.082 1.00 0.00 C ATOM 99 CD ARG A 8 8.567 6.219 -3.041 1.00 0.00 C ATOM 100 NE ARG A 8 8.949 6.662 -4.393 1.00 0.00 N ATOM 101 CZ ARG A 8 9.852 6.056 -5.183 1.00 0.00 C ATOM 102 NH1 ARG A 8 10.440 4.924 -4.778 1.00 0.00 N ATOM 103 NH2 ARG A 8 10.162 6.583 -6.373 1.00 0.00 N ATOM 0 H ARG A 8 5.027 4.615 -2.636 1.00 0.00 H new ATOM 0 HA ARG A 8 6.765 2.573 -2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.783 5.389 -1.105 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.193 4.348 -1.136 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.997 4.225 -3.660 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.659 5.354 -3.584 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.121 7.053 -2.498 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.459 5.921 -2.491 1.00 0.00 H new ATOM 0 HE ARG A 8 8.491 7.496 -4.759 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.203 4.522 -3.871 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.125 4.463 -5.376 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.713 7.445 -6.681 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.847 6.122 -6.972 1.00 0.00 H new ATOM 114 N ASP A 9 5.462 3.342 0.633 1.00 0.00 N ATOM 115 CA ASP A 9 5.209 2.853 1.971 1.00 0.00 C ATOM 116 C ASP A 9 4.756 1.396 1.876 1.00 0.00 C ATOM 117 O ASP A 9 5.348 0.483 2.461 1.00 0.00 O ATOM 118 CB ASP A 9 4.104 3.742 2.551 1.00 0.00 C ATOM 119 CG ASP A 9 4.545 5.175 2.788 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.605 5.366 3.416 1.00 0.00 O ATOM 121 OD2 ASP A 9 3.789 6.060 2.331 1.00 0.00 O ATOM 0 H ASP A 9 4.948 4.195 0.413 1.00 0.00 H new ATOM 0 HA ASP A 9 6.092 2.890 2.609 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.252 3.740 1.871 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.761 3.315 3.493 1.00 0.00 H new ATOM 125 N CYS A 10 3.720 1.159 1.066 1.00 0.00 N ATOM 126 CA CYS A 10 3.290 -0.208 0.873 1.00 0.00 C ATOM 127 C CYS A 10 4.364 -1.044 0.188 1.00 0.00 C ATOM 128 O CYS A 10 4.409 -2.233 0.441 1.00 0.00 O ATOM 129 CB CYS A 10 1.967 -0.390 0.126 1.00 0.00 C ATOM 130 SG CYS A 10 0.928 -1.698 0.832 1.00 0.00 S ATOM 0 H CYS A 10 3.191 1.868 0.558 1.00 0.00 H new ATOM 0 HA CYS A 10 3.116 -0.559 1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.416 0.551 0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.175 -0.623 -0.918 1.00 0.00 H new ATOM 134 N GLN A 11 5.188 -0.494 -0.710 1.00 0.00 N ATOM 135 CA GLN A 11 6.220 -1.293 -1.376 1.00 0.00 C ATOM 136 C GLN A 11 7.170 -1.899 -0.340 1.00 0.00 C ATOM 137 O GLN A 11 7.665 -3.007 -0.525 1.00 0.00 O ATOM 138 CB GLN A 11 7.000 -0.494 -2.427 1.00 0.00 C ATOM 139 CG GLN A 11 6.129 -0.085 -3.618 1.00 0.00 C ATOM 140 CD GLN A 11 6.946 0.654 -4.672 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.874 1.873 -4.789 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.738 -0.078 -5.450 1.00 0.00 N ATOM 0 H GLN A 11 5.162 0.487 -0.989 1.00 0.00 H new ATOM 0 HA GLN A 11 5.711 -2.096 -1.910 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.418 0.399 -1.963 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.840 -1.091 -2.783 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.676 -0.972 -4.061 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.314 0.552 -3.274 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.777 -1.090 -5.330 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.306 0.373 -6.167 1.00 0.00 H new ATOM 149 N GLN A 12 7.422 -1.186 0.762 1.00 0.00 N ATOM 150 CA GLN A 12 8.144 -1.768 1.886 1.00 0.00 C ATOM 151 C GLN A 12 7.317 -2.893 2.525 1.00 0.00 C ATOM 152 O GLN A 12 7.855 -3.938 2.882 1.00 0.00 O ATOM 153 CB GLN A 12 8.511 -0.683 2.901 1.00 0.00 C ATOM 154 CG GLN A 12 9.402 0.391 2.255 1.00 0.00 C ATOM 155 CD GLN A 12 10.793 0.449 2.876 1.00 0.00 C ATOM 156 OE1 GLN A 12 11.207 1.475 3.403 1.00 0.00 O ATOM 157 NE2 GLN A 12 11.535 -0.653 2.813 1.00 0.00 N ATOM 0 H GLN A 12 7.138 -0.215 0.895 1.00 0.00 H new ATOM 0 HA GLN A 12 9.074 -2.208 1.525 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.604 -0.222 3.291 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.030 -1.132 3.748 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.493 0.189 1.188 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.922 1.365 2.355 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.164 -1.493 2.368 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.475 -0.658 3.210 1.00 0.00 H new ATOM 164 N TYR A 13 6.011 -2.664 2.688 1.00 0.00 N ATOM 165 CA TYR A 13 5.099 -3.575 3.382 1.00 0.00 C ATOM 166 C TYR A 13 4.781 -4.879 2.623 1.00 0.00 C ATOM 167 O TYR A 13 4.534 -5.912 3.241 1.00 0.00 O ATOM 168 CB TYR A 13 3.796 -2.818 3.656 1.00 0.00 C ATOM 169 CG TYR A 13 3.011 -3.315 4.852 1.00 0.00 C ATOM 170 CD1 TYR A 13 3.454 -3.013 6.153 1.00 0.00 C ATOM 171 CD2 TYR A 13 1.824 -4.047 4.672 1.00 0.00 C ATOM 172 CE1 TYR A 13 2.722 -3.457 7.267 1.00 0.00 C ATOM 173 CE2 TYR A 13 1.091 -4.492 5.786 1.00 0.00 C ATOM 174 CZ TYR A 13 1.544 -4.198 7.085 1.00 0.00 C ATOM 175 OH TYR A 13 0.839 -4.626 8.170 1.00 0.00 O ATOM 0 H TYR A 13 5.551 -1.825 2.335 1.00 0.00 H new ATOM 0 HA TYR A 13 5.603 -3.889 4.296 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.029 -1.764 3.805 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.162 -2.882 2.771 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.358 -2.439 6.295 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.474 -4.268 3.674 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.066 -3.228 8.265 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.182 -5.058 5.645 1.00 0.00 H new ATOM 0 HH TYR A 13 0.049 -5.124 7.871 1.00 0.00 H new ATOM 184 N CYS A 14 4.695 -4.804 1.294 1.00 0.00 N ATOM 185 CA CYS A 14 4.048 -5.770 0.402 1.00 0.00 C ATOM 186 C CYS A 14 4.839 -5.886 -0.890 1.00 0.00 C ATOM 187 O CYS A 14 5.373 -4.897 -1.383 1.00 0.00 O ATOM 188 CB CYS A 14 2.632 -5.296 0.036 1.00 0.00 C ATOM 189 SG CYS A 14 1.365 -5.755 1.243 1.00 0.00 S ATOM 0 H CYS A 14 5.099 -4.021 0.780 1.00 0.00 H new ATOM 0 HA CYS A 14 4.004 -6.729 0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.640 -4.211 -0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.361 -5.711 -0.935 1.00 0.00 H new ATOM 193 N LEU A 15 4.858 -7.088 -1.476 1.00 0.00 N ATOM 194 CA LEU A 15 5.555 -7.339 -2.729 1.00 0.00 C ATOM 195 C LEU A 15 4.912 -6.522 -3.856 1.00 0.00 C ATOM 196 O LEU A 15 5.606 -5.774 -4.537 1.00 0.00 O ATOM 197 CB LEU A 15 5.576 -8.853 -3.019 1.00 0.00 C ATOM 198 CG LEU A 15 6.767 -9.358 -3.858 1.00 0.00 C ATOM 199 CD1 LEU A 15 6.896 -8.675 -5.223 1.00 0.00 C ATOM 200 CD2 LEU A 15 8.098 -9.253 -3.100 1.00 0.00 C ATOM 0 H LEU A 15 4.390 -7.908 -1.091 1.00 0.00 H new ATOM 0 HA LEU A 15 6.593 -7.014 -2.656 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.573 -9.386 -2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.653 -9.118 -3.536 1.00 0.00 H new ATOM 0 HG LEU A 15 6.544 -10.409 -4.041 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.756 -9.083 -5.754 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.992 -8.853 -5.806 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.032 -7.603 -5.082 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.907 -9.620 -3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.287 -8.212 -2.838 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.047 -9.852 -2.191 1.00 0.00 H new ATOM 211 N THR A 16 3.591 -6.652 -4.052 1.00 0.00 N ATOM 212 CA THR A 16 2.877 -5.917 -5.095 1.00 0.00 C ATOM 213 C THR A 16 1.675 -5.171 -4.510 1.00 0.00 C ATOM 214 O THR A 16 0.544 -5.657 -4.570 1.00 0.00 O ATOM 215 CB THR A 16 2.458 -6.873 -6.222 1.00 0.00 C ATOM 216 OG1 THR A 16 3.560 -7.654 -6.631 1.00 0.00 O ATOM 217 CG2 THR A 16 1.949 -6.094 -7.437 1.00 0.00 C ATOM 0 H THR A 16 2.996 -7.265 -3.495 1.00 0.00 H new ATOM 0 HA THR A 16 3.546 -5.168 -5.520 1.00 0.00 H new ATOM 0 HB THR A 16 1.663 -7.511 -5.836 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.282 -8.261 -7.348 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.658 -6.793 -8.222 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.087 -5.493 -7.149 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.739 -5.441 -7.807 1.00 0.00 H new ATOM 225 N PRO A 17 1.882 -3.978 -3.940 1.00 0.00 N ATOM 226 CA PRO A 17 0.792 -3.186 -3.449 1.00 0.00 C ATOM 227 C PRO A 17 -0.196 -2.804 -4.552 1.00 0.00 C ATOM 228 O PRO A 17 0.198 -2.548 -5.688 1.00 0.00 O ATOM 229 CB PRO A 17 1.403 -2.015 -2.689 1.00 0.00 C ATOM 230 CG PRO A 17 2.903 -2.108 -2.890 1.00 0.00 C ATOM 231 CD PRO A 17 3.064 -3.555 -3.238 1.00 0.00 C ATOM 0 HA PRO A 17 0.165 -3.753 -2.761 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.019 -1.066 -3.064 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.150 -2.065 -1.630 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.252 -1.452 -3.688 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.456 -1.838 -1.990 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.948 -3.702 -3.858 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.205 -4.150 -2.336 1.00 0.00 H new ATOM 236 N ASP A 18 -1.481 -2.785 -4.203 1.00 0.00 N ATOM 237 CA ASP A 18 -2.550 -2.261 -5.029 1.00 0.00 C ATOM 238 C ASP A 18 -2.367 -0.747 -5.059 1.00 0.00 C ATOM 239 O ASP A 18 -2.216 -0.144 -6.118 1.00 0.00 O ATOM 240 CB ASP A 18 -3.912 -2.653 -4.415 1.00 0.00 C ATOM 241 CG ASP A 18 -5.081 -2.471 -5.372 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.907 -2.776 -6.570 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.173 -2.070 -4.901 1.00 0.00 O ATOM 0 H ASP A 18 -1.810 -3.147 -3.308 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.524 -2.664 -6.041 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.872 -3.694 -4.096 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.086 -2.052 -3.522 1.00 0.00 H new ATOM 247 N ARG A 19 -2.391 -0.127 -3.872 1.00 0.00 N ATOM 248 CA ARG A 19 -2.292 1.311 -3.719 1.00 0.00 C ATOM 249 C ARG A 19 -1.951 1.630 -2.268 1.00 0.00 C ATOM 250 O ARG A 19 -2.366 0.910 -1.366 1.00 0.00 O ATOM 251 CB ARG A 19 -3.633 1.989 -4.063 1.00 0.00 C ATOM 252 CG ARG A 19 -4.847 1.075 -3.951 1.00 0.00 C ATOM 253 CD ARG A 19 -6.172 1.580 -4.527 1.00 0.00 C ATOM 254 NE ARG A 19 -7.029 0.402 -4.685 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.058 0.246 -5.518 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.719 1.308 -5.990 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.375 -1.001 -5.867 1.00 0.00 N ATOM 0 H ARG A 19 -2.481 -0.625 -2.987 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.520 1.682 -4.393 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.774 2.844 -3.401 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.579 2.378 -5.080 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.604 0.133 -4.443 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.003 0.852 -2.895 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.633 2.309 -3.860 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.015 2.078 -5.484 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.812 -0.394 -4.086 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.437 2.248 -5.713 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.505 1.178 -6.627 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.838 -1.786 -5.499 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.155 -1.170 -6.502 1.00 0.00 H new ATOM 268 N CYS A 20 -1.325 2.788 -2.051 1.00 0.00 N ATOM 269 CA CYS A 20 -1.629 3.555 -0.854 1.00 0.00 C ATOM 270 C CYS A 20 -2.887 4.351 -1.186 1.00 0.00 C ATOM 271 O CYS A 20 -2.882 5.118 -2.150 1.00 0.00 O ATOM 272 CB CYS A 20 -0.493 4.504 -0.480 1.00 0.00 C ATOM 273 SG CYS A 20 -0.911 5.445 1.005 1.00 0.00 S ATOM 0 H CYS A 20 -0.627 3.201 -2.670 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.767 2.893 0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.422 3.936 -0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.296 5.187 -1.306 1.00 0.00 H new ATOM 277 N SER A 21 -3.999 4.106 -0.496 1.00 0.00 N ATOM 278 CA SER A 21 -5.277 4.713 -0.812 1.00 0.00 C ATOM 279 C SER A 21 -6.160 4.606 0.425 1.00 0.00 C ATOM 280 O SER A 21 -6.047 3.634 1.158 1.00 0.00 O ATOM 281 CB SER A 21 -5.881 3.993 -2.023 1.00 0.00 C ATOM 282 OG SER A 21 -5.424 4.632 -3.200 1.00 0.00 O ATOM 0 H SER A 21 -4.032 3.474 0.304 1.00 0.00 H new ATOM 0 HA SER A 21 -5.176 5.766 -1.075 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.588 2.943 -2.024 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.970 4.020 -1.976 1.00 0.00 H new ATOM 0 HG SER A 21 -4.495 4.917 -3.077 1.00 0.00 H new ATOM 287 N TYR A 22 -7.000 5.609 0.697 1.00 0.00 N ATOM 288 CA TYR A 22 -7.828 5.638 1.904 1.00 0.00 C ATOM 289 C TYR A 22 -6.959 5.507 3.168 1.00 0.00 C ATOM 290 O TYR A 22 -7.323 4.826 4.123 1.00 0.00 O ATOM 291 CB TYR A 22 -8.921 4.573 1.796 1.00 0.00 C ATOM 292 CG TYR A 22 -10.095 4.714 2.745 1.00 0.00 C ATOM 293 CD1 TYR A 22 -11.102 5.661 2.474 1.00 0.00 C ATOM 294 CD2 TYR A 22 -10.250 3.822 3.824 1.00 0.00 C ATOM 295 CE1 TYR A 22 -12.253 5.715 3.278 1.00 0.00 C ATOM 296 CE2 TYR A 22 -11.402 3.877 4.627 1.00 0.00 C ATOM 297 CZ TYR A 22 -12.404 4.822 4.351 1.00 0.00 C ATOM 298 OH TYR A 22 -13.537 4.865 5.109 1.00 0.00 O ATOM 0 H TYR A 22 -7.124 6.419 0.090 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.328 6.602 1.993 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.304 4.579 0.775 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.464 3.597 1.960 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -10.989 6.346 1.647 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.481 3.093 4.035 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.022 6.444 3.071 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.517 3.194 5.455 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.488 4.182 5.810 1.00 0.00 H new ATOM 307 N GLY A 23 -5.766 6.118 3.149 1.00 0.00 N ATOM 308 CA GLY A 23 -4.769 6.019 4.213 1.00 0.00 C ATOM 309 C GLY A 23 -4.389 4.576 4.572 1.00 0.00 C ATOM 310 O GLY A 23 -3.848 4.324 5.649 1.00 0.00 O ATOM 0 H GLY A 23 -5.465 6.708 2.373 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.871 6.556 3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.151 6.517 5.104 1.00 0.00 H new ATOM 314 N THR A 24 -4.667 3.639 3.662 1.00 0.00 N ATOM 315 CA THR A 24 -4.527 2.205 3.821 1.00 0.00 C ATOM 316 C THR A 24 -3.583 1.731 2.718 1.00 0.00 C ATOM 317 O THR A 24 -3.717 2.162 1.572 1.00 0.00 O ATOM 318 CB THR A 24 -5.917 1.558 3.701 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.796 2.132 4.648 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.890 0.044 3.929 1.00 0.00 C ATOM 0 H THR A 24 -5.018 3.887 2.737 1.00 0.00 H new ATOM 0 HA THR A 24 -4.119 1.929 4.793 1.00 0.00 H new ATOM 0 HB THR A 24 -6.258 1.742 2.682 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.999 3.055 4.388 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.899 -0.357 3.832 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.241 -0.424 3.189 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.511 -0.167 4.929 1.00 0.00 H new ATOM 328 N CYS A 25 -2.614 0.878 3.051 1.00 0.00 N ATOM 329 CA CYS A 25 -1.709 0.312 2.062 1.00 0.00 C ATOM 330 C CYS A 25 -2.310 -1.024 1.603 1.00 0.00 C ATOM 331 O CYS A 25 -2.175 -2.068 2.236 1.00 0.00 O ATOM 332 CB CYS A 25 -0.252 0.356 2.558 1.00 0.00 C ATOM 333 SG CYS A 25 0.654 -1.166 2.808 1.00 0.00 S ATOM 0 H CYS A 25 -2.439 0.565 4.006 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.622 0.900 1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.314 0.957 1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.248 0.895 3.505 1.00 0.00 H new ATOM 337 N TYR A 26 -3.102 -0.940 0.533 1.00 0.00 N ATOM 338 CA TYR A 26 -3.839 -2.037 -0.073 1.00 0.00 C ATOM 339 C TYR A 26 -2.881 -2.866 -0.917 1.00 0.00 C ATOM 340 O TYR A 26 -2.042 -2.269 -1.593 1.00 0.00 O ATOM 341 CB TYR A 26 -4.918 -1.428 -0.976 1.00 0.00 C ATOM 342 CG TYR A 26 -6.106 -0.859 -0.225 1.00 0.00 C ATOM 343 CD1 TYR A 26 -7.031 -1.736 0.376 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.344 0.525 -0.202 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.190 -1.227 0.988 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.549 1.021 0.327 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.452 0.150 0.958 1.00 0.00 C ATOM 348 OH TYR A 26 -9.585 0.637 1.537 1.00 0.00 O ATOM 0 H TYR A 26 -3.251 -0.057 0.045 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.292 -2.673 0.688 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.469 -0.637 -1.577 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.272 -2.193 -1.668 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.849 -2.801 0.366 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.602 1.208 -0.590 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.879 -1.897 1.481 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.780 2.073 0.248 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.615 1.611 1.429 1.00 0.00 H new ATOM 357 N CYS A 27 -3.003 -4.206 -0.912 1.00 0.00 N ATOM 358 CA CYS A 27 -2.051 -5.093 -1.577 1.00 0.00 C ATOM 359 C CYS A 27 -2.662 -6.097 -2.544 1.00 0.00 C ATOM 360 O CYS A 27 -3.480 -6.925 -2.150 1.00 0.00 O ATOM 361 CB CYS A 27 -1.126 -5.805 -0.588 1.00 0.00 C ATOM 362 SG CYS A 27 -0.314 -4.718 0.600 1.00 0.00 S ATOM 0 H CYS A 27 -3.766 -4.697 -0.445 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.461 -4.412 -2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.705 -6.550 -0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.362 -6.343 -1.149 1.00 0.00 H new