USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 30 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD Set 1.1: A 7 THR OG1 : rot 93:sc= 0.876 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.718 USER MOD Single : A 1 CYS N :NH3+ -153:sc= -0.0499 (180deg=-0.189) USER MOD Single : A 4 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 176:sc= -0.403 USER MOD Single : A 13 ASN : amide:sc= -0.449 K(o=-0.45,f=-1.9) USER MOD Single : A 16 THR OG1 : rot -103:sc= 1.24 USER MOD Single : A 24 THR OG1 : rot 129:sc= -0.934 USER MOD Single : A 26 ASN : amide:sc= 0.00183 K(o=0.0018,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.063 2.872 -2.860 1.00 0.00 N ATOM 2 CA CYS A 1 5.374 1.451 -2.915 1.00 0.00 C ATOM 3 C CYS A 1 5.251 0.945 -4.341 1.00 0.00 C ATOM 4 O CYS A 1 5.939 0.013 -4.746 1.00 0.00 O ATOM 5 CB CYS A 1 4.441 0.660 -1.996 1.00 0.00 C ATOM 6 SG CYS A 1 4.481 1.203 -0.258 1.00 0.00 S ATOM 0 H3 CYS A 1 5.561 3.306 -2.057 1.00 0.00 H new ATOM 0 HA CYS A 1 6.399 1.308 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.421 0.746 -2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.710 -0.395 -2.043 1.00 0.00 H new ATOM 11 N GLY A 2 4.355 1.568 -5.094 1.00 0.00 N ATOM 12 CA GLY A 2 4.136 1.173 -6.470 1.00 0.00 C ATOM 13 C GLY A 2 3.117 0.064 -6.592 1.00 0.00 C ATOM 14 O GLY A 2 2.473 -0.086 -7.627 1.00 0.00 O ATOM 0 H GLY A 2 3.774 2.343 -4.774 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.801 2.036 -7.045 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.080 0.846 -6.907 1.00 0.00 H new ATOM 18 N GLU A 3 2.971 -0.708 -5.527 1.00 0.00 N ATOM 19 CA GLU A 3 2.022 -1.812 -5.510 1.00 0.00 C ATOM 20 C GLU A 3 0.652 -1.391 -5.026 1.00 0.00 C ATOM 21 O GLU A 3 0.444 -0.267 -4.553 1.00 0.00 O ATOM 22 CB GLU A 3 2.524 -2.971 -4.656 1.00 0.00 C ATOM 23 CG GLU A 3 3.293 -4.013 -5.445 1.00 0.00 C ATOM 24 CD GLU A 3 2.382 -4.817 -6.357 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.155 -4.547 -6.363 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.885 -5.721 -7.052 1.00 0.00 O ATOM 0 H GLU A 3 3.498 -0.591 -4.661 1.00 0.00 H new ATOM 0 HA GLU A 3 1.932 -2.141 -6.545 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.164 -2.579 -3.866 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.674 -3.449 -4.170 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.063 -3.522 -6.041 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.804 -4.686 -4.756 1.00 0.00 H new ATOM 33 N THR A 4 -0.268 -2.326 -5.138 1.00 0.00 N ATOM 34 CA THR A 4 -1.638 -2.124 -4.719 1.00 0.00 C ATOM 35 C THR A 4 -2.028 -3.173 -3.688 1.00 0.00 C ATOM 36 O THR A 4 -1.253 -4.084 -3.396 1.00 0.00 O ATOM 37 CB THR A 4 -2.604 -2.190 -5.919 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.385 -3.396 -6.665 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.425 -0.984 -6.830 1.00 0.00 C ATOM 0 H THR A 4 -0.085 -3.252 -5.524 1.00 0.00 H new ATOM 0 HA THR A 4 -1.711 -1.131 -4.275 1.00 0.00 H new ATOM 0 HB THR A 4 -3.623 -2.184 -5.532 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.005 -3.429 -7.424 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.118 -1.055 -7.668 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.626 -0.071 -6.269 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.402 -0.961 -7.206 1.00 0.00 H new ATOM 47 N CYS A 5 -3.216 -3.043 -3.124 1.00 0.00 N ATOM 48 CA CYS A 5 -3.672 -3.986 -2.120 1.00 0.00 C ATOM 49 C CYS A 5 -5.185 -4.114 -2.122 1.00 0.00 C ATOM 50 O CYS A 5 -5.833 -3.870 -1.113 1.00 0.00 O ATOM 51 CB CYS A 5 -3.189 -3.558 -0.737 1.00 0.00 C ATOM 52 SG CYS A 5 -3.604 -1.841 -0.305 1.00 0.00 S ATOM 0 H CYS A 5 -3.878 -2.299 -3.343 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.251 -4.961 -2.365 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.622 -4.224 0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.107 -3.683 -0.687 1.00 0.00 H new ATOM 57 N PHE A 6 -5.748 -4.513 -3.256 1.00 0.00 N ATOM 58 CA PHE A 6 -7.195 -4.685 -3.370 1.00 0.00 C ATOM 59 C PHE A 6 -7.706 -5.666 -2.316 1.00 0.00 C ATOM 60 O PHE A 6 -8.833 -5.560 -1.842 1.00 0.00 O ATOM 61 CB PHE A 6 -7.582 -5.175 -4.767 1.00 0.00 C ATOM 62 CG PHE A 6 -7.392 -4.149 -5.853 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.135 -3.642 -6.147 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.478 -3.691 -6.581 1.00 0.00 C ATOM 65 CE1 PHE A 6 -5.967 -2.699 -7.143 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.316 -2.749 -7.579 1.00 0.00 C ATOM 67 CZ PHE A 6 -7.058 -2.253 -7.860 1.00 0.00 C ATOM 0 H PHE A 6 -5.229 -4.723 -4.108 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.658 -3.713 -3.203 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.989 -6.057 -5.008 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.627 -5.486 -4.755 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.277 -3.989 -5.591 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.464 -4.075 -6.366 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.983 -2.311 -7.360 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.172 -2.401 -8.138 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.929 -1.517 -8.640 1.00 0.00 H new ATOM 77 N THR A 7 -6.860 -6.615 -1.954 1.00 0.00 N ATOM 78 CA THR A 7 -7.201 -7.617 -0.960 1.00 0.00 C ATOM 79 C THR A 7 -6.832 -7.181 0.454 1.00 0.00 C ATOM 80 O THR A 7 -6.835 -7.988 1.383 1.00 0.00 O ATOM 81 CB THR A 7 -6.474 -8.918 -1.276 1.00 0.00 C ATOM 82 OG1 THR A 7 -5.133 -8.627 -1.700 1.00 0.00 O ATOM 83 CG2 THR A 7 -7.208 -9.684 -2.359 1.00 0.00 C ATOM 0 H THR A 7 -5.921 -6.712 -2.339 1.00 0.00 H new ATOM 0 HA THR A 7 -8.281 -7.755 -1.000 1.00 0.00 H new ATOM 0 HB THR A 7 -6.443 -9.535 -0.378 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.531 -8.664 -0.928 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.676 -10.611 -2.573 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.218 -9.915 -2.020 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.259 -9.077 -3.263 1.00 0.00 H new ATOM 91 N GLY A 8 -6.494 -5.913 0.601 1.00 0.00 N ATOM 92 CA GLY A 8 -6.105 -5.383 1.894 1.00 0.00 C ATOM 93 C GLY A 8 -4.804 -5.992 2.369 1.00 0.00 C ATOM 94 O GLY A 8 -4.596 -6.211 3.561 1.00 0.00 O ATOM 0 H GLY A 8 -6.481 -5.232 -0.158 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.000 -4.300 1.829 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.890 -5.583 2.623 1.00 0.00 H new ATOM 98 N THR A 9 -3.931 -6.267 1.416 1.00 0.00 N ATOM 99 CA THR A 9 -2.636 -6.860 1.686 1.00 0.00 C ATOM 100 C THR A 9 -1.629 -6.364 0.663 1.00 0.00 C ATOM 101 O THR A 9 -1.912 -6.348 -0.534 1.00 0.00 O ATOM 102 CB THR A 9 -2.710 -8.398 1.642 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.821 -8.809 0.828 1.00 0.00 O ATOM 104 CG2 THR A 9 -2.854 -8.981 3.041 1.00 0.00 C ATOM 0 H THR A 9 -4.103 -6.083 0.428 1.00 0.00 H new ATOM 0 HA THR A 9 -2.322 -6.564 2.687 1.00 0.00 H new ATOM 0 HB THR A 9 -1.781 -8.771 1.210 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.863 -9.788 0.802 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.904 -10.068 2.979 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.995 -8.691 3.646 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.766 -8.602 3.501 1.00 0.00 H new ATOM 112 N CYS A 10 -0.475 -5.931 1.133 1.00 0.00 N ATOM 113 CA CYS A 10 0.548 -5.407 0.250 1.00 0.00 C ATOM 114 C CYS A 10 1.514 -6.478 -0.183 1.00 0.00 C ATOM 115 O CYS A 10 1.842 -7.397 0.566 1.00 0.00 O ATOM 116 CB CYS A 10 1.317 -4.264 0.908 1.00 0.00 C ATOM 117 SG CYS A 10 2.055 -3.126 -0.301 1.00 0.00 S ATOM 0 H CYS A 10 -0.223 -5.932 2.121 1.00 0.00 H new ATOM 0 HA CYS A 10 0.033 -5.027 -0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.644 -3.708 1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.104 -4.677 1.539 1.00 0.00 H new ATOM 122 N TYR A 11 1.966 -6.317 -1.402 1.00 0.00 N ATOM 123 CA TYR A 11 2.919 -7.214 -2.009 1.00 0.00 C ATOM 124 C TYR A 11 4.324 -6.729 -1.684 1.00 0.00 C ATOM 125 O TYR A 11 5.275 -7.507 -1.626 1.00 0.00 O ATOM 126 CB TYR A 11 2.693 -7.242 -3.517 1.00 0.00 C ATOM 127 CG TYR A 11 1.540 -8.118 -3.961 1.00 0.00 C ATOM 128 CD1 TYR A 11 0.266 -7.957 -3.429 1.00 0.00 C ATOM 129 CD2 TYR A 11 1.729 -9.105 -4.921 1.00 0.00 C ATOM 130 CE1 TYR A 11 -0.786 -8.754 -3.839 1.00 0.00 C ATOM 131 CE2 TYR A 11 0.682 -9.905 -5.337 1.00 0.00 C ATOM 132 CZ TYR A 11 -0.572 -9.726 -4.793 1.00 0.00 C ATOM 133 OH TYR A 11 -1.617 -10.521 -5.209 1.00 0.00 O ATOM 0 H TYR A 11 1.679 -5.549 -2.009 1.00 0.00 H new ATOM 0 HA TYR A 11 2.793 -8.225 -1.621 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.515 -6.224 -3.864 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.605 -7.589 -4.002 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.095 -7.196 -2.682 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.710 -9.249 -5.349 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.770 -8.616 -3.415 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.845 -10.667 -6.085 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.297 -11.154 -5.886 1.00 0.00 H new ATOM 143 N THR A 12 4.432 -5.427 -1.451 1.00 0.00 N ATOM 144 CA THR A 12 5.702 -4.811 -1.105 1.00 0.00 C ATOM 145 C THR A 12 5.871 -4.773 0.409 1.00 0.00 C ATOM 146 O THR A 12 4.938 -4.413 1.134 1.00 0.00 O ATOM 147 CB THR A 12 5.795 -3.375 -1.646 1.00 0.00 C ATOM 148 OG1 THR A 12 5.213 -3.307 -2.951 1.00 0.00 O ATOM 149 CG2 THR A 12 7.243 -2.910 -1.711 1.00 0.00 C ATOM 0 H THR A 12 3.648 -4.775 -1.496 1.00 0.00 H new ATOM 0 HA THR A 12 6.491 -5.412 -1.558 1.00 0.00 H new ATOM 0 HB THR A 12 5.250 -2.720 -0.966 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.216 -2.378 -3.263 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.281 -1.891 -2.097 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.679 -2.936 -0.712 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.808 -3.569 -2.370 1.00 0.00 H new ATOM 157 N ASN A 13 7.055 -5.132 0.879 1.00 0.00 N ATOM 158 CA ASN A 13 7.340 -5.122 2.308 1.00 0.00 C ATOM 159 C ASN A 13 7.479 -3.696 2.813 1.00 0.00 C ATOM 160 O ASN A 13 7.763 -2.773 2.046 1.00 0.00 O ATOM 161 CB ASN A 13 8.604 -5.923 2.629 1.00 0.00 C ATOM 162 CG ASN A 13 8.954 -5.896 4.105 1.00 0.00 C ATOM 163 OD1 ASN A 13 8.058 -6.178 4.932 1.00 0.00 O ATOM 164 ND2 ASN A 13 10.115 -5.587 4.435 1.00 0.00 N ATOM 0 H ASN A 13 7.834 -5.434 0.294 1.00 0.00 H new ATOM 0 HA ASN A 13 6.501 -5.597 2.817 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.465 -6.956 2.311 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.439 -5.522 2.054 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.373 -5.555 5.421 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.807 -5.366 3.719 1.00 0.00 H new ATOM 171 N GLY A 14 7.274 -3.530 4.106 1.00 0.00 N ATOM 172 CA GLY A 14 7.373 -2.225 4.729 1.00 0.00 C ATOM 173 C GLY A 14 6.221 -1.306 4.360 1.00 0.00 C ATOM 174 O GLY A 14 6.183 -0.144 4.782 1.00 0.00 O ATOM 0 H GLY A 14 7.037 -4.287 4.747 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.402 -2.346 5.812 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.313 -1.758 4.435 1.00 0.00 H new ATOM 178 N CYS A 15 5.278 -1.817 3.582 1.00 0.00 N ATOM 179 CA CYS A 15 4.129 -1.047 3.169 1.00 0.00 C ATOM 180 C CYS A 15 2.882 -1.564 3.853 1.00 0.00 C ATOM 181 O CYS A 15 2.821 -2.711 4.293 1.00 0.00 O ATOM 182 CB CYS A 15 3.955 -1.096 1.653 1.00 0.00 C ATOM 183 SG CYS A 15 5.335 -0.360 0.720 1.00 0.00 S ATOM 0 H CYS A 15 5.293 -2.772 3.224 1.00 0.00 H new ATOM 0 HA CYS A 15 4.291 -0.009 3.461 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.836 -2.135 1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.034 -0.578 1.387 1.00 0.00 H new ATOM 188 N THR A 16 1.897 -0.708 3.935 1.00 0.00 N ATOM 189 CA THR A 16 0.637 -1.042 4.562 1.00 0.00 C ATOM 190 C THR A 16 -0.512 -0.557 3.697 1.00 0.00 C ATOM 191 O THR A 16 -0.392 0.456 3.006 1.00 0.00 O ATOM 192 CB THR A 16 0.538 -0.452 5.988 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.795 -0.589 6.495 1.00 0.00 O ATOM 194 CG2 THR A 16 0.958 1.011 6.011 1.00 0.00 C ATOM 0 H THR A 16 1.942 0.243 3.569 1.00 0.00 H new ATOM 0 HA THR A 16 0.579 -2.126 4.657 1.00 0.00 H new ATOM 0 HB THR A 16 1.221 -1.011 6.628 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.257 0.274 6.439 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.877 1.397 7.027 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.990 1.099 5.670 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.308 1.587 5.352 1.00 0.00 H new ATOM 202 N CYS A 17 -1.604 -1.299 3.719 1.00 0.00 N ATOM 203 CA CYS A 17 -2.777 -0.973 2.924 1.00 0.00 C ATOM 204 C CYS A 17 -3.625 0.083 3.608 1.00 0.00 C ATOM 205 O CYS A 17 -4.771 -0.166 3.980 1.00 0.00 O ATOM 206 CB CYS A 17 -3.607 -2.221 2.682 1.00 0.00 C ATOM 207 SG CYS A 17 -4.798 -2.055 1.318 1.00 0.00 S ATOM 0 H CYS A 17 -1.704 -2.141 4.285 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.436 -0.574 1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.939 -3.055 2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.147 -2.470 3.596 1.00 0.00 H new ATOM 212 N ASP A 18 -3.058 1.257 3.772 1.00 0.00 N ATOM 213 CA ASP A 18 -3.787 2.352 4.414 1.00 0.00 C ATOM 214 C ASP A 18 -4.754 3.014 3.431 1.00 0.00 C ATOM 215 O ASP A 18 -5.964 3.004 3.655 1.00 0.00 O ATOM 216 CB ASP A 18 -2.838 3.385 5.036 1.00 0.00 C ATOM 217 CG ASP A 18 -2.412 3.008 6.442 1.00 0.00 C ATOM 218 OD1 ASP A 18 -1.852 1.938 6.670 1.00 0.00 O ATOM 219 OD2 ASP A 18 -2.670 3.889 7.396 1.00 0.00 O ATOM 0 H ASP A 18 -2.109 1.487 3.478 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.370 1.921 5.228 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.954 3.487 4.407 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.328 4.358 5.057 1.00 0.00 H new ATOM 224 N PRO A 19 -4.262 3.587 2.314 1.00 0.00 N ATOM 225 CA PRO A 19 -5.118 4.217 1.325 1.00 0.00 C ATOM 226 C PRO A 19 -5.584 3.229 0.267 1.00 0.00 C ATOM 227 O PRO A 19 -5.250 3.367 -0.910 1.00 0.00 O ATOM 228 CB PRO A 19 -4.210 5.266 0.713 1.00 0.00 C ATOM 229 CG PRO A 19 -2.838 4.681 0.787 1.00 0.00 C ATOM 230 CD PRO A 19 -2.847 3.662 1.906 1.00 0.00 C ATOM 0 HA PRO A 19 -6.032 4.623 1.758 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.493 5.480 -0.318 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.268 6.206 1.261 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.568 4.212 -0.159 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.098 5.458 0.980 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.478 2.694 1.566 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.210 3.973 2.734 1.00 0.00 H new ATOM 238 N TRP A 20 -6.339 2.231 0.707 1.00 0.00 N ATOM 239 CA TRP A 20 -6.866 1.188 -0.172 1.00 0.00 C ATOM 240 C TRP A 20 -7.469 1.799 -1.432 1.00 0.00 C ATOM 241 O TRP A 20 -8.128 2.840 -1.384 1.00 0.00 O ATOM 242 CB TRP A 20 -7.919 0.358 0.573 1.00 0.00 C ATOM 243 CG TRP A 20 -8.428 -0.862 -0.168 1.00 0.00 C ATOM 244 CD1 TRP A 20 -8.034 -2.161 0.014 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.417 -0.899 -1.213 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.728 -2.990 -0.832 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.577 -2.243 -1.594 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.184 0.070 -1.859 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.469 -2.640 -2.587 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -11.066 -0.322 -2.848 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.205 -1.668 -3.200 1.00 0.00 C ATOM 0 H TRP A 20 -6.605 2.119 1.685 1.00 0.00 H new ATOM 0 HA TRP A 20 -6.045 0.536 -0.468 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.496 0.034 1.524 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.768 1.002 0.804 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.285 -2.486 0.721 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.625 -4.004 -0.883 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.090 1.112 -1.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.574 -3.679 -2.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.658 0.424 -3.358 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.908 -1.944 -3.972 1.00 0.00 H new ATOM 262 N PRO A 21 -7.228 1.161 -2.577 1.00 0.00 N ATOM 263 CA PRO A 21 -6.453 -0.068 -2.654 1.00 0.00 C ATOM 264 C PRO A 21 -4.976 0.186 -2.959 1.00 0.00 C ATOM 265 O PRO A 21 -4.408 -0.414 -3.875 1.00 0.00 O ATOM 266 CB PRO A 21 -7.155 -0.775 -3.808 1.00 0.00 C ATOM 267 CG PRO A 21 -7.546 0.325 -4.744 1.00 0.00 C ATOM 268 CD PRO A 21 -7.711 1.573 -3.904 1.00 0.00 C ATOM 0 HA PRO A 21 -6.425 -0.632 -1.722 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.494 -1.493 -4.294 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.027 -1.329 -3.461 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.783 0.471 -5.509 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.474 0.081 -5.261 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.130 2.404 -4.302 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.751 1.899 -3.869 1.00 0.00 H new ATOM 276 N VAL A 22 -4.366 1.088 -2.199 1.00 0.00 N ATOM 277 CA VAL A 22 -2.960 1.448 -2.400 1.00 0.00 C ATOM 278 C VAL A 22 -2.137 1.264 -1.119 1.00 0.00 C ATOM 279 O VAL A 22 -2.651 1.384 -0.010 1.00 0.00 O ATOM 280 CB VAL A 22 -2.826 2.914 -2.889 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.391 3.242 -3.276 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.763 3.184 -4.058 1.00 0.00 C ATOM 0 H VAL A 22 -4.821 1.587 -1.435 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.569 0.775 -3.163 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.109 3.562 -2.059 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.333 4.277 -3.614 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.741 3.105 -2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.070 2.579 -4.080 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.651 4.218 -4.383 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.517 2.516 -4.883 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.793 3.012 -3.746 1.00 0.00 H new ATOM 292 N CYS A 23 -0.855 0.966 -1.296 1.00 0.00 N ATOM 293 CA CYS A 23 0.077 0.759 -0.188 1.00 0.00 C ATOM 294 C CYS A 23 0.806 2.048 0.184 1.00 0.00 C ATOM 295 O CYS A 23 1.015 2.925 -0.654 1.00 0.00 O ATOM 296 CB CYS A 23 1.124 -0.277 -0.589 1.00 0.00 C ATOM 297 SG CYS A 23 0.492 -1.958 -0.867 1.00 0.00 S ATOM 0 H CYS A 23 -0.428 0.860 -2.216 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.504 0.420 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.616 0.063 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.886 -0.318 0.189 1.00 0.00 H new ATOM 302 N THR A 24 1.216 2.133 1.441 1.00 0.00 N ATOM 303 CA THR A 24 1.952 3.284 1.944 1.00 0.00 C ATOM 304 C THR A 24 3.161 2.839 2.760 1.00 0.00 C ATOM 305 O THR A 24 3.019 2.204 3.805 1.00 0.00 O ATOM 306 CB THR A 24 1.059 4.186 2.818 1.00 0.00 C ATOM 307 OG1 THR A 24 0.121 3.389 3.552 1.00 0.00 O ATOM 308 CG2 THR A 24 0.322 5.210 1.973 1.00 0.00 C ATOM 0 H THR A 24 1.049 1.409 2.139 1.00 0.00 H new ATOM 0 HA THR A 24 2.287 3.854 1.077 1.00 0.00 H new ATOM 0 HB THR A 24 1.701 4.721 3.518 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.159 3.630 4.501 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.300 5.832 2.616 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.044 5.837 1.449 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.307 4.697 1.246 1.00 0.00 H new ATOM 316 N ARG A 25 4.343 3.197 2.285 1.00 0.00 N ATOM 317 CA ARG A 25 5.582 2.872 2.967 1.00 0.00 C ATOM 318 C ARG A 25 5.883 4.006 3.931 1.00 0.00 C ATOM 319 O ARG A 25 6.350 5.065 3.518 1.00 0.00 O ATOM 320 CB ARG A 25 6.728 2.707 1.955 1.00 0.00 C ATOM 321 CG ARG A 25 7.826 1.721 2.367 1.00 0.00 C ATOM 322 CD ARG A 25 8.659 2.214 3.545 1.00 0.00 C ATOM 323 NE ARG A 25 8.095 1.808 4.833 1.00 0.00 N ATOM 324 CZ ARG A 25 8.488 2.302 6.010 1.00 0.00 C ATOM 325 NH1 ARG A 25 9.486 3.176 6.069 1.00 0.00 N ATOM 326 NH2 ARG A 25 7.890 1.913 7.130 1.00 0.00 N ATOM 0 H ARG A 25 4.469 3.720 1.418 1.00 0.00 H new ATOM 0 HA ARG A 25 5.484 1.929 3.505 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.307 2.381 1.004 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.183 3.682 1.784 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.370 0.766 2.626 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.482 1.540 1.516 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.674 1.826 3.457 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.729 3.301 3.508 1.00 0.00 H new ATOM 0 HE ARG A 25 7.356 1.105 4.832 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.956 3.472 5.213 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.783 3.551 6.970 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.129 1.235 7.093 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.192 2.292 8.028 1.00 0.00 H new ATOM 340 N ASN A 26 5.572 3.777 5.200 1.00 0.00 N ATOM 341 CA ASN A 26 5.769 4.768 6.261 1.00 0.00 C ATOM 342 C ASN A 26 4.827 5.947 6.028 1.00 0.00 C ATOM 343 O ASN A 26 5.161 7.100 6.286 1.00 0.00 O ATOM 344 CB ASN A 26 7.223 5.251 6.297 1.00 0.00 C ATOM 345 CG ASN A 26 7.707 5.549 7.700 1.00 0.00 C ATOM 346 OD1 ASN A 26 7.814 4.585 8.496 1.00 0.00 O ATOM 347 ND2 ASN A 26 8.010 6.719 7.998 1.00 0.00 N ATOM 0 H ASN A 26 5.174 2.897 5.528 1.00 0.00 H new ATOM 0 HA ASN A 26 5.547 4.305 7.222 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.865 4.492 5.850 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.318 6.149 5.686 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.366 6.932 8.930 1.00 0.00 H new ATOM 0 HD22 ASN A 26 7.903 7.465 7.310 1.00 0.00 H new ATOM 354 N GLY A 27 3.636 5.634 5.527 1.00 0.00 N ATOM 355 CA GLY A 27 2.644 6.658 5.257 1.00 0.00 C ATOM 356 C GLY A 27 2.796 7.295 3.884 1.00 0.00 C ATOM 357 O GLY A 27 2.045 8.203 3.535 1.00 0.00 O ATOM 0 H GLY A 27 3.340 4.684 5.302 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.649 6.221 5.339 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.715 7.433 6.020 1.00 0.00 H new ATOM 361 N LEU A 28 3.754 6.819 3.098 1.00 0.00 N ATOM 362 CA LEU A 28 3.976 7.360 1.762 1.00 0.00 C ATOM 363 C LEU A 28 3.594 6.334 0.701 1.00 0.00 C ATOM 364 O LEU A 28 4.130 5.229 0.680 1.00 0.00 O ATOM 365 CB LEU A 28 5.442 7.766 1.589 1.00 0.00 C ATOM 366 CG LEU A 28 5.945 8.830 2.568 1.00 0.00 C ATOM 367 CD1 LEU A 28 7.430 9.083 2.362 1.00 0.00 C ATOM 368 CD2 LEU A 28 5.158 10.122 2.406 1.00 0.00 C ATOM 0 H LEU A 28 4.387 6.063 3.360 1.00 0.00 H new ATOM 0 HA LEU A 28 3.348 8.242 1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.063 6.876 1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.582 8.135 0.573 1.00 0.00 H new ATOM 0 HG LEU A 28 5.794 8.461 3.583 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.771 9.842 3.066 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.983 8.159 2.529 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.602 9.430 1.343 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.530 10.866 3.110 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.276 10.495 1.389 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.103 9.932 2.603 1.00 0.00 H new ATOM 380 N PRO A 29 2.659 6.677 -0.196 1.00 0.00 N ATOM 381 CA PRO A 29 2.201 5.771 -1.261 1.00 0.00 C ATOM 382 C PRO A 29 3.222 5.603 -2.384 1.00 0.00 C ATOM 383 O PRO A 29 2.883 5.636 -3.565 1.00 0.00 O ATOM 384 CB PRO A 29 0.940 6.453 -1.778 1.00 0.00 C ATOM 385 CG PRO A 29 1.152 7.902 -1.507 1.00 0.00 C ATOM 386 CD PRO A 29 1.962 7.977 -0.241 1.00 0.00 C ATOM 0 HA PRO A 29 2.039 4.759 -0.889 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.798 6.266 -2.842 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.052 6.081 -1.268 1.00 0.00 H new ATOM 0 HG2 PRO A 29 1.677 8.380 -2.334 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.200 8.420 -1.392 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.666 8.809 -0.265 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.327 8.122 0.633 1.00 0.00 H new ATOM 394 N VAL A 30 4.469 5.420 -1.999 1.00 0.00 N ATOM 395 CA VAL A 30 5.557 5.247 -2.952 1.00 0.00 C ATOM 396 C VAL A 30 6.006 3.789 -3.023 1.00 0.00 C ATOM 397 O VAL A 30 7.182 3.500 -3.231 1.00 0.00 O ATOM 398 CB VAL A 30 6.765 6.141 -2.593 1.00 0.00 C ATOM 399 CG1 VAL A 30 6.412 7.611 -2.770 1.00 0.00 C ATOM 400 CG2 VAL A 30 7.234 5.875 -1.168 1.00 0.00 C ATOM 0 H VAL A 30 4.760 5.386 -1.022 1.00 0.00 H new ATOM 0 HA VAL A 30 5.175 5.546 -3.928 1.00 0.00 H new ATOM 0 HB VAL A 30 7.582 5.895 -3.272 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.274 8.226 -2.513 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.131 7.795 -3.807 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.577 7.866 -2.117 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.085 6.516 -0.939 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.422 6.087 -0.472 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.531 4.831 -1.072 1.00 0.00 H new TER 410 VAL A 30