USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 196 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -166:sc= 0 (180deg=-0.107) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 84:sc= 0.176 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0056 USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= -1.8 (180deg=-1.83) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.69 F(o=-2.6!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.470 2.526 4.505 1.00 0.00 N ATOM 2 CA CYS A 1 2.502 3.307 3.755 1.00 0.00 C ATOM 3 C CYS A 1 1.339 3.655 4.686 1.00 0.00 C ATOM 4 O CYS A 1 0.916 4.808 4.752 1.00 0.00 O ATOM 5 CB CYS A 1 2.028 2.567 2.502 1.00 0.00 C ATOM 6 SG CYS A 1 3.369 1.944 1.424 1.00 0.00 S ATOM 0 H3 CYS A 1 4.364 2.480 3.976 1.00 0.00 H new ATOM 0 HA CYS A 1 2.969 4.226 3.401 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.406 1.725 2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.395 3.236 1.920 1.00 0.00 H new ATOM 11 N GLY A 2 0.857 2.638 5.384 1.00 0.00 N ATOM 12 CA GLY A 2 -0.248 2.822 6.309 1.00 0.00 C ATOM 13 C GLY A 2 -1.592 2.634 5.602 1.00 0.00 C ATOM 14 O GLY A 2 -2.543 2.124 6.193 1.00 0.00 O ATOM 0 H GLY A 2 1.212 1.683 5.328 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.162 2.110 7.130 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.199 3.819 6.746 1.00 0.00 H new ATOM 18 N GLU A 3 -1.629 3.058 4.347 1.00 0.00 N ATOM 19 CA GLU A 3 -2.840 2.943 3.553 1.00 0.00 C ATOM 20 C GLU A 3 -3.087 1.482 3.170 1.00 0.00 C ATOM 21 O GLU A 3 -2.193 0.646 3.288 1.00 0.00 O ATOM 22 CB GLU A 3 -2.768 3.832 2.310 1.00 0.00 C ATOM 23 CG GLU A 3 -4.029 3.685 1.457 1.00 0.00 C ATOM 24 CD GLU A 3 -4.081 4.757 0.366 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.037 5.415 0.167 1.00 0.00 O ATOM 26 OE2 GLU A 3 -5.163 4.893 -0.244 1.00 0.00 O ATOM 0 H GLU A 3 -0.839 3.482 3.861 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.680 3.287 4.156 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.647 4.873 2.610 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.892 3.566 1.719 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.050 2.695 1.001 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.912 3.763 2.091 1.00 0.00 H new ATOM 33 N THR A 4 -4.305 1.221 2.718 1.00 0.00 N ATOM 34 CA THR A 4 -4.681 -0.124 2.317 1.00 0.00 C ATOM 35 C THR A 4 -5.367 -0.101 0.949 1.00 0.00 C ATOM 36 O THR A 4 -6.009 0.886 0.590 1.00 0.00 O ATOM 37 CB THR A 4 -5.552 -0.723 3.423 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.369 0.365 3.847 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.744 -1.090 4.669 1.00 0.00 C ATOM 0 H THR A 4 -5.044 1.918 2.621 1.00 0.00 H new ATOM 0 HA THR A 4 -3.804 -0.759 2.195 1.00 0.00 H new ATOM 0 HB THR A 4 -6.060 -1.610 3.046 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.967 0.065 4.563 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.409 -1.511 5.423 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.983 -1.825 4.406 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.263 -0.196 5.067 1.00 0.00 H new ATOM 47 N CYS A 5 -5.208 -1.197 0.223 1.00 0.00 N ATOM 48 CA CYS A 5 -5.805 -1.315 -1.096 1.00 0.00 C ATOM 49 C CYS A 5 -6.762 -2.509 -1.087 1.00 0.00 C ATOM 50 O CYS A 5 -6.708 -3.358 -1.975 1.00 0.00 O ATOM 51 CB CYS A 5 -4.741 -1.443 -2.188 1.00 0.00 C ATOM 52 SG CYS A 5 -3.896 -3.065 -2.249 1.00 0.00 S ATOM 0 H CYS A 5 -4.674 -2.012 0.523 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.363 -0.408 -1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.208 -1.256 -3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.993 -0.664 -2.040 1.00 0.00 H new ATOM 57 N THR A 6 -7.613 -2.537 -0.073 1.00 0.00 N ATOM 58 CA THR A 6 -8.579 -3.614 0.065 1.00 0.00 C ATOM 59 C THR A 6 -9.267 -3.886 -1.275 1.00 0.00 C ATOM 60 O THR A 6 -9.742 -4.993 -1.519 1.00 0.00 O ATOM 61 CB THR A 6 -9.553 -3.235 1.182 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.965 -3.787 2.357 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.894 -3.962 1.061 1.00 0.00 C ATOM 0 H THR A 6 -7.654 -1.831 0.662 1.00 0.00 H new ATOM 0 HA THR A 6 -8.093 -4.549 0.342 1.00 0.00 H new ATOM 0 HB THR A 6 -9.721 -2.158 1.167 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.531 -3.586 3.131 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.548 -3.657 1.878 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.360 -3.709 0.109 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.730 -5.038 1.110 1.00 0.00 H new ATOM 71 N LEU A 7 -9.299 -2.856 -2.108 1.00 0.00 N ATOM 72 CA LEU A 7 -9.920 -2.970 -3.416 1.00 0.00 C ATOM 73 C LEU A 7 -8.866 -3.387 -4.443 1.00 0.00 C ATOM 74 O LEU A 7 -9.181 -4.062 -5.421 1.00 0.00 O ATOM 75 CB LEU A 7 -10.652 -1.675 -3.776 1.00 0.00 C ATOM 76 CG LEU A 7 -11.232 -0.883 -2.603 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.941 0.382 -3.092 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.147 -1.760 -1.748 1.00 0.00 C ATOM 0 H LEU A 7 -8.905 -1.938 -1.902 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.683 -3.749 -3.409 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.961 -1.029 -4.318 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.464 -1.919 -4.461 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.407 -0.563 -1.966 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.344 0.926 -2.238 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.230 1.015 -3.623 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.754 0.107 -3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.546 -1.172 -0.921 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.970 -2.132 -2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.579 -2.602 -1.353 1.00 0.00 H new ATOM 90 N GLY A 8 -7.677 -2.940 -4.221 1.00 0.00 N ATOM 91 CA GLY A 8 -6.549 -3.286 -5.068 1.00 0.00 C ATOM 92 C GLY A 8 -5.889 -2.029 -5.640 1.00 0.00 C ATOM 93 O GLY A 8 -5.040 -2.119 -6.526 1.00 0.00 O ATOM 0 H GLY A 8 -7.442 -2.320 -3.446 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.819 -3.855 -4.493 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.884 -3.928 -5.882 1.00 0.00 H new ATOM 97 N THR A 9 -6.303 -0.888 -5.111 1.00 0.00 N ATOM 98 CA THR A 9 -5.763 0.384 -5.559 1.00 0.00 C ATOM 99 C THR A 9 -5.158 1.150 -4.380 1.00 0.00 C ATOM 100 O THR A 9 -5.681 1.101 -3.269 1.00 0.00 O ATOM 101 CB THR A 9 -6.880 1.149 -6.270 1.00 0.00 C ATOM 102 OG1 THR A 9 -7.606 0.138 -6.964 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.352 2.058 -7.382 1.00 0.00 C ATOM 0 H THR A 9 -7.007 -0.817 -4.376 1.00 0.00 H new ATOM 0 HA THR A 9 -4.947 0.240 -6.267 1.00 0.00 H new ATOM 0 HB THR A 9 -7.430 1.747 -5.543 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.351 0.547 -7.452 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.186 2.577 -7.854 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.663 2.788 -6.958 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.831 1.457 -8.127 1.00 0.00 H new ATOM 111 N CYS A 10 -4.062 1.840 -4.664 1.00 0.00 N ATOM 112 CA CYS A 10 -3.380 2.614 -3.643 1.00 0.00 C ATOM 113 C CYS A 10 -3.454 4.093 -4.030 1.00 0.00 C ATOM 114 O CYS A 10 -3.311 4.439 -5.202 1.00 0.00 O ATOM 115 CB CYS A 10 -1.936 2.147 -3.448 1.00 0.00 C ATOM 116 SG CYS A 10 -1.761 0.480 -2.715 1.00 0.00 S ATOM 0 H CYS A 10 -3.630 1.878 -5.587 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.873 2.466 -2.682 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.432 2.158 -4.414 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.420 2.865 -2.811 1.00 0.00 H new ATOM 121 N TYR A 11 -3.679 4.926 -3.024 1.00 0.00 N ATOM 122 CA TYR A 11 -3.774 6.358 -3.245 1.00 0.00 C ATOM 123 C TYR A 11 -2.401 7.023 -3.129 1.00 0.00 C ATOM 124 O TYR A 11 -2.138 8.029 -3.786 1.00 0.00 O ATOM 125 CB TYR A 11 -4.684 6.896 -2.138 1.00 0.00 C ATOM 126 CG TYR A 11 -6.110 6.346 -2.183 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.512 5.554 -3.239 1.00 0.00 C ATOM 128 CD2 TYR A 11 -6.995 6.641 -1.166 1.00 0.00 C ATOM 129 CE1 TYR A 11 -7.854 5.037 -3.281 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.338 6.122 -1.207 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.702 5.346 -2.263 1.00 0.00 C ATOM 132 OH TYR A 11 -9.969 4.857 -2.302 1.00 0.00 O ATOM 0 H TYR A 11 -3.798 4.636 -2.054 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.160 6.568 -4.242 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.243 6.656 -1.171 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.722 7.983 -2.210 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.819 5.322 -4.034 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.681 7.261 -0.339 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.181 4.417 -4.103 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.040 6.344 -0.417 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.460 5.158 -1.509 1.00 0.00 H new ATOM 142 N THR A 12 -1.562 6.434 -2.290 1.00 0.00 N ATOM 143 CA THR A 12 -0.223 6.957 -2.080 1.00 0.00 C ATOM 144 C THR A 12 0.720 6.465 -3.180 1.00 0.00 C ATOM 145 O THR A 12 1.055 5.282 -3.233 1.00 0.00 O ATOM 146 CB THR A 12 0.225 6.558 -0.672 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.593 7.345 0.189 1.00 0.00 O ATOM 148 CG2 THR A 12 1.649 7.020 -0.359 1.00 0.00 C ATOM 0 H THR A 12 -1.784 5.599 -1.747 1.00 0.00 H new ATOM 0 HA THR A 12 -0.208 8.045 -2.145 1.00 0.00 H new ATOM 0 HB THR A 12 0.163 5.475 -0.564 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.455 6.898 0.320 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.918 6.712 0.651 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.342 6.572 -1.071 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.704 8.106 -0.434 1.00 0.00 H new ATOM 156 N GLN A 13 1.121 7.398 -4.031 1.00 0.00 N ATOM 157 CA GLN A 13 2.019 7.074 -5.127 1.00 0.00 C ATOM 158 C GLN A 13 3.389 6.658 -4.586 1.00 0.00 C ATOM 159 O GLN A 13 3.890 7.252 -3.633 1.00 0.00 O ATOM 160 CB GLN A 13 2.147 8.251 -6.096 1.00 0.00 C ATOM 161 CG GLN A 13 0.823 8.516 -6.815 1.00 0.00 C ATOM 162 CD GLN A 13 0.946 9.704 -7.771 1.00 0.00 C ATOM 163 OE1 GLN A 13 1.131 9.554 -8.969 1.00 0.00 O ATOM 164 NE2 GLN A 13 0.835 10.889 -7.179 1.00 0.00 N ATOM 0 H GLN A 13 0.841 8.378 -3.984 1.00 0.00 H new ATOM 0 HA GLN A 13 1.598 6.234 -5.680 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.454 9.144 -5.551 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.927 8.041 -6.828 1.00 0.00 H new ATOM 0 HG2 GLN A 13 0.523 7.627 -7.370 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.041 8.714 -6.082 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.681 10.944 -6.172 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.904 11.744 -7.732 1.00 0.00 H new ATOM 173 N GLY A 14 3.953 5.638 -5.217 1.00 0.00 N ATOM 174 CA GLY A 14 5.255 5.136 -4.811 1.00 0.00 C ATOM 175 C GLY A 14 5.112 3.883 -3.944 1.00 0.00 C ATOM 176 O GLY A 14 6.095 3.194 -3.676 1.00 0.00 O ATOM 0 H GLY A 14 3.533 5.146 -6.006 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.852 4.906 -5.694 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.790 5.907 -4.257 1.00 0.00 H new ATOM 180 N CYS A 15 3.880 3.626 -3.530 1.00 0.00 N ATOM 181 CA CYS A 15 3.597 2.467 -2.699 1.00 0.00 C ATOM 182 C CYS A 15 2.901 1.415 -3.564 1.00 0.00 C ATOM 183 O CYS A 15 2.017 1.740 -4.356 1.00 0.00 O ATOM 184 CB CYS A 15 2.761 2.842 -1.473 1.00 0.00 C ATOM 185 SG CYS A 15 3.732 3.306 0.007 1.00 0.00 S ATOM 0 H CYS A 15 3.067 4.200 -3.754 1.00 0.00 H new ATOM 0 HA CYS A 15 4.529 2.057 -2.311 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.108 3.674 -1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.117 2.000 -1.218 1.00 0.00 H new ATOM 190 N THR A 16 3.326 0.172 -3.384 1.00 0.00 N ATOM 191 CA THR A 16 2.755 -0.931 -4.138 1.00 0.00 C ATOM 192 C THR A 16 1.552 -1.517 -3.398 1.00 0.00 C ATOM 193 O THR A 16 1.544 -1.577 -2.169 1.00 0.00 O ATOM 194 CB THR A 16 3.866 -1.951 -4.396 1.00 0.00 C ATOM 195 OG1 THR A 16 4.689 -1.869 -3.236 1.00 0.00 O ATOM 196 CG2 THR A 16 4.791 -1.533 -5.541 1.00 0.00 C ATOM 0 H THR A 16 4.059 -0.095 -2.727 1.00 0.00 H new ATOM 0 HA THR A 16 2.371 -0.595 -5.101 1.00 0.00 H new ATOM 0 HB THR A 16 3.423 -2.920 -4.624 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.435 -2.500 -3.319 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.561 -2.291 -5.682 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.211 -1.430 -6.458 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.261 -0.580 -5.300 1.00 0.00 H new ATOM 204 N CYS A 17 0.563 -1.930 -4.177 1.00 0.00 N ATOM 205 CA CYS A 17 -0.643 -2.509 -3.610 1.00 0.00 C ATOM 206 C CYS A 17 -0.355 -3.970 -3.258 1.00 0.00 C ATOM 207 O CYS A 17 -0.609 -4.867 -4.061 1.00 0.00 O ATOM 208 CB CYS A 17 -1.835 -2.376 -4.560 1.00 0.00 C ATOM 209 SG CYS A 17 -3.287 -3.398 -4.119 1.00 0.00 S ATOM 0 H CYS A 17 0.572 -1.875 -5.195 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.920 -1.966 -2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.141 -1.330 -4.592 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.512 -2.644 -5.566 1.00 0.00 H new ATOM 214 N SER A 18 0.169 -4.164 -2.057 1.00 0.00 N ATOM 215 CA SER A 18 0.376 -5.505 -1.537 1.00 0.00 C ATOM 216 C SER A 18 -0.812 -5.917 -0.666 1.00 0.00 C ATOM 217 O SER A 18 -0.678 -6.049 0.550 1.00 0.00 O ATOM 218 CB SER A 18 1.677 -5.591 -0.737 1.00 0.00 C ATOM 219 OG SER A 18 1.871 -6.886 -0.173 1.00 0.00 O ATOM 0 H SER A 18 0.457 -3.414 -1.428 1.00 0.00 H new ATOM 0 HA SER A 18 0.455 -6.191 -2.380 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.519 -5.348 -1.386 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.663 -4.847 0.059 1.00 0.00 H new ATOM 0 HG SER A 18 2.713 -6.902 0.329 1.00 0.00 H new ATOM 225 N TRP A 19 -1.947 -6.110 -1.321 1.00 0.00 N ATOM 226 CA TRP A 19 -3.185 -6.379 -0.610 1.00 0.00 C ATOM 227 C TRP A 19 -2.848 -7.212 0.629 1.00 0.00 C ATOM 228 O TRP A 19 -1.940 -8.041 0.595 1.00 0.00 O ATOM 229 CB TRP A 19 -4.207 -7.057 -1.525 1.00 0.00 C ATOM 230 CG TRP A 19 -5.633 -7.063 -0.970 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.665 -6.292 -1.338 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.144 -7.917 0.076 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.800 -6.586 -0.610 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.473 -7.604 0.277 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.505 -8.919 0.826 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.277 -8.247 1.226 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.322 -9.553 1.770 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.662 -9.251 1.986 1.00 0.00 C ATOM 0 H TRP A 19 -2.035 -6.085 -2.337 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.654 -5.449 -0.288 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.206 -6.551 -2.491 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.893 -8.086 -1.703 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.615 -5.536 -2.107 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.711 -6.138 -0.706 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.466 -9.179 0.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.315 -7.983 1.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.880 -10.332 2.373 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.226 -9.787 2.735 1.00 0.00 H new ATOM 249 N PRO A 20 -3.616 -6.955 1.722 1.00 0.00 N ATOM 250 CA PRO A 20 -4.538 -5.832 1.740 1.00 0.00 C ATOM 251 C PRO A 20 -3.787 -4.509 1.914 1.00 0.00 C ATOM 252 O PRO A 20 -4.344 -3.439 1.671 1.00 0.00 O ATOM 253 CB PRO A 20 -5.494 -6.127 2.884 1.00 0.00 C ATOM 254 CG PRO A 20 -4.796 -7.161 3.754 1.00 0.00 C ATOM 255 CD PRO A 20 -3.627 -7.723 2.962 1.00 0.00 C ATOM 0 HA PRO A 20 -5.082 -5.719 0.802 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.714 -5.223 3.452 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.444 -6.508 2.510 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.446 -6.706 4.681 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.488 -7.957 4.031 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.689 -7.610 3.506 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.756 -8.788 2.767 1.00 0.00 H new ATOM 263 N ILE A 21 -2.536 -4.626 2.333 1.00 0.00 N ATOM 264 CA ILE A 21 -1.768 -3.459 2.731 1.00 0.00 C ATOM 265 C ILE A 21 -0.966 -2.949 1.532 1.00 0.00 C ATOM 266 O ILE A 21 -0.674 -3.705 0.607 1.00 0.00 O ATOM 267 CB ILE A 21 -0.907 -3.777 3.956 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.747 -4.411 5.066 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.162 -2.531 4.440 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.460 -3.339 5.894 1.00 0.00 C ATOM 0 H ILE A 21 -2.035 -5.511 2.406 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.433 -2.651 3.038 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.154 -4.509 3.665 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.482 -5.087 4.630 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.107 -5.010 5.714 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.442 -2.784 5.311 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.485 -2.162 3.644 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.882 -1.758 4.710 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.050 -3.816 6.676 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.721 -2.679 6.349 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.117 -2.757 5.248 1.00 0.00 H new ATOM 282 N CYS A 22 -0.633 -1.667 1.586 1.00 0.00 N ATOM 283 CA CYS A 22 0.242 -1.078 0.586 1.00 0.00 C ATOM 284 C CYS A 22 1.642 -0.951 1.187 1.00 0.00 C ATOM 285 O CYS A 22 1.804 -0.422 2.286 1.00 0.00 O ATOM 286 CB CYS A 22 -0.292 0.268 0.091 1.00 0.00 C ATOM 287 SG CYS A 22 -1.855 0.173 -0.855 1.00 0.00 S ATOM 0 H CYS A 22 -0.953 -1.020 2.307 1.00 0.00 H new ATOM 0 HA CYS A 22 0.283 -1.723 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.443 0.921 0.950 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.467 0.736 -0.535 1.00 0.00 H new ATOM 292 N LYS A 23 2.620 -1.444 0.440 1.00 0.00 N ATOM 293 CA LYS A 23 4.001 -1.393 0.885 1.00 0.00 C ATOM 294 C LYS A 23 4.758 -0.345 0.066 1.00 0.00 C ATOM 295 O LYS A 23 4.219 0.204 -0.894 1.00 0.00 O ATOM 296 CB LYS A 23 4.633 -2.786 0.836 1.00 0.00 C ATOM 297 CG LYS A 23 4.427 -3.527 2.158 1.00 0.00 C ATOM 298 CD LYS A 23 3.092 -4.273 2.168 1.00 0.00 C ATOM 299 CE LYS A 23 2.829 -4.909 3.534 1.00 0.00 C ATOM 300 NZ LYS A 23 4.105 -5.263 4.195 1.00 0.00 N ATOM 0 H LYS A 23 2.482 -1.881 -0.471 1.00 0.00 H new ATOM 0 HA LYS A 23 4.053 -1.082 1.928 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.193 -3.360 0.021 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.699 -2.699 0.626 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.243 -4.233 2.314 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.457 -2.817 2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.284 -3.583 1.922 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.097 -5.045 1.398 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.267 -4.217 4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.215 -5.801 3.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.909 -5.678 5.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.619 -5.953 3.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.685 -4.407 4.311 1.00 0.00 H new ATOM 313 N ARG A 24 5.993 -0.100 0.476 1.00 0.00 N ATOM 314 CA ARG A 24 6.829 0.872 -0.208 1.00 0.00 C ATOM 315 C ARG A 24 8.261 0.347 -0.333 1.00 0.00 C ATOM 316 O ARG A 24 9.077 0.540 0.567 1.00 0.00 O ATOM 317 CB ARG A 24 6.847 2.207 0.539 1.00 0.00 C ATOM 318 CG ARG A 24 7.084 3.372 -0.424 1.00 0.00 C ATOM 319 CD ARG A 24 7.337 4.673 0.341 1.00 0.00 C ATOM 320 NE ARG A 24 7.692 5.755 -0.605 1.00 0.00 N ATOM 321 CZ ARG A 24 6.795 6.517 -1.245 1.00 0.00 C ATOM 322 NH1 ARG A 24 5.485 6.321 -1.046 1.00 0.00 N ATOM 323 NH2 ARG A 24 7.209 7.476 -2.085 1.00 0.00 N ATOM 0 H ARG A 24 6.435 -0.557 1.273 1.00 0.00 H new ATOM 0 HA ARG A 24 6.408 1.030 -1.201 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.900 2.349 1.060 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.630 2.193 1.297 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.938 3.151 -1.065 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.219 3.492 -1.076 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.448 4.951 0.907 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.142 4.530 1.062 1.00 0.00 H new ATOM 0 HE ARG A 24 8.681 5.931 -0.780 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.170 5.591 -0.407 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.803 6.902 -1.534 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.207 7.625 -2.237 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.526 8.056 -2.573 1.00 0.00 H new ATOM 337 N ASN A 25 8.522 -0.307 -1.455 1.00 0.00 N ATOM 338 CA ASN A 25 9.841 -0.861 -1.709 1.00 0.00 C ATOM 339 C ASN A 25 10.045 -2.101 -0.835 1.00 0.00 C ATOM 340 O ASN A 25 11.179 -2.489 -0.557 1.00 0.00 O ATOM 341 CB ASN A 25 10.938 0.147 -1.362 1.00 0.00 C ATOM 342 CG ASN A 25 10.580 1.545 -1.871 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.158 2.375 -0.921 1.00 0.00 O flip ATOM 344 ND2 ASN A 25 10.678 1.849 -3.048 1.00 0.00 N flip ATOM 0 H ASN A 25 7.842 -0.466 -2.199 1.00 0.00 H new ATOM 0 HA ASN A 25 9.903 -1.112 -2.768 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.082 0.175 -0.282 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.883 -0.173 -1.801 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.009 1.163 -3.726 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.429 2.789 -3.354 1.00 0.00 H new ATOM 351 N GLY A 26 8.930 -2.688 -0.428 1.00 0.00 N ATOM 352 CA GLY A 26 8.972 -3.876 0.408 1.00 0.00 C ATOM 353 C GLY A 26 8.961 -3.503 1.891 1.00 0.00 C ATOM 354 O GLY A 26 9.622 -4.148 2.703 1.00 0.00 O ATOM 0 H GLY A 26 7.992 -2.363 -0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.117 -4.514 0.183 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.868 -4.453 0.181 1.00 0.00 H new ATOM 358 N LEU A 27 8.200 -2.463 2.202 1.00 0.00 N ATOM 359 CA LEU A 27 8.094 -1.996 3.573 1.00 0.00 C ATOM 360 C LEU A 27 6.699 -1.411 3.802 1.00 0.00 C ATOM 361 O LEU A 27 6.273 -0.510 3.080 1.00 0.00 O ATOM 362 CB LEU A 27 9.229 -1.022 3.898 1.00 0.00 C ATOM 363 CG LEU A 27 10.643 -1.507 3.570 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.646 -0.353 3.626 1.00 0.00 C ATOM 365 CD2 LEU A 27 11.051 -2.665 4.485 1.00 0.00 C ATOM 0 H LEU A 27 7.651 -1.931 1.527 1.00 0.00 H new ATOM 0 HA LEU A 27 8.210 -2.828 4.268 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.050 -0.093 3.357 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.185 -0.785 4.961 1.00 0.00 H new ATOM 0 HG LEU A 27 10.645 -1.886 2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.643 -0.725 3.389 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.362 0.411 2.902 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.649 0.079 4.627 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.060 -2.991 4.231 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.027 -2.334 5.523 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.357 -3.495 4.353 1.00 0.00 H new ATOM 377 N PRO A 28 6.007 -1.961 4.836 1.00 0.00 N ATOM 378 CA PRO A 28 4.669 -1.504 5.169 1.00 0.00 C ATOM 379 C PRO A 28 4.713 -0.147 5.874 1.00 0.00 C ATOM 380 O PRO A 28 4.170 0.006 6.968 1.00 0.00 O ATOM 381 CB PRO A 28 4.081 -2.606 6.034 1.00 0.00 C ATOM 382 CG PRO A 28 5.264 -3.416 6.538 1.00 0.00 C ATOM 383 CD PRO A 28 6.480 -3.029 5.712 1.00 0.00 C ATOM 0 HA PRO A 28 4.050 -1.336 4.288 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.511 -2.189 6.864 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.397 -3.230 5.460 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.441 -3.216 7.595 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.063 -4.483 6.445 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.298 -2.688 6.347 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.855 -3.876 5.137 1.00 0.00 H new ATOM 391 N VAL A 29 5.364 0.804 5.220 1.00 0.00 N ATOM 392 CA VAL A 29 5.485 2.142 5.772 1.00 0.00 C ATOM 393 C VAL A 29 4.560 3.091 5.006 1.00 0.00 C ATOM 394 O VAL A 29 4.845 4.281 4.889 1.00 0.00 O ATOM 395 CB VAL A 29 6.949 2.587 5.748 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.466 2.695 4.313 1.00 0.00 C ATOM 397 CG2 VAL A 29 7.132 3.908 6.498 1.00 0.00 C ATOM 0 H VAL A 29 5.813 0.674 4.313 1.00 0.00 H new ATOM 0 HA VAL A 29 5.172 2.154 6.816 1.00 0.00 H new ATOM 0 HB VAL A 29 7.539 1.826 6.259 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.509 3.013 4.325 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.388 1.724 3.824 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.870 3.425 3.766 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.181 4.202 6.466 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.524 4.681 6.028 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.821 3.783 7.535 1.00 0.00 H new TER 407 VAL A 29