USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=9 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 92:sc= 0.877 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.733 USER MOD Single : A 1 CYS N :NH3+ -159:sc= -0.0447 (180deg=-0.0994) 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 -52:sc= -0.712 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.244 F(o=-5.8!,f=-0.24) USER MOD Single : A 16 THR OG1 : rot -117:sc= 1.3 USER MOD Single : A 24 THR OG1 : rot 123:sc= -1.96 USER MOD Single : A 26 ASN : amide:sc= -0.0368 X(o=-0.037,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.119 2.630 -2.687 1.00 0.00 N ATOM 2 CA CYS A 1 5.357 1.199 -2.730 1.00 0.00 C ATOM 3 C CYS A 1 5.318 0.720 -4.163 1.00 0.00 C ATOM 4 O CYS A 1 6.065 -0.170 -4.551 1.00 0.00 O ATOM 5 CB CYS A 1 4.321 0.453 -1.892 1.00 0.00 C ATOM 6 SG CYS A 1 4.304 0.956 -0.144 1.00 0.00 S ATOM 0 H3 CYS A 1 5.486 3.016 -1.794 1.00 0.00 H new ATOM 0 HA CYS A 1 6.342 0.994 -2.311 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.332 0.619 -2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.519 -0.617 -1.952 1.00 0.00 H new ATOM 11 N GLY A 2 4.432 1.328 -4.938 1.00 0.00 N ATOM 12 CA GLY A 2 4.281 0.962 -6.330 1.00 0.00 C ATOM 13 C GLY A 2 3.185 -0.056 -6.515 1.00 0.00 C ATOM 14 O GLY A 2 2.521 -0.095 -7.552 1.00 0.00 O ATOM 0 H GLY A 2 3.811 2.074 -4.624 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.057 1.851 -6.919 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.221 0.559 -6.706 1.00 0.00 H new ATOM 18 N GLU A 3 2.996 -0.876 -5.499 1.00 0.00 N ATOM 19 CA GLU A 3 1.978 -1.911 -5.533 1.00 0.00 C ATOM 20 C GLU A 3 0.648 -1.410 -5.003 1.00 0.00 C ATOM 21 O GLU A 3 0.553 -0.350 -4.374 1.00 0.00 O ATOM 22 CB GLU A 3 2.394 -3.140 -4.726 1.00 0.00 C ATOM 23 CG GLU A 3 3.281 -4.129 -5.477 1.00 0.00 C ATOM 24 CD GLU A 3 4.706 -3.644 -5.655 1.00 0.00 C ATOM 25 OE1 GLU A 3 4.937 -2.765 -6.506 1.00 0.00 O ATOM 26 OE2 GLU A 3 5.589 -4.134 -4.918 1.00 0.00 O ATOM 0 H GLU A 3 3.537 -0.846 -4.635 1.00 0.00 H new ATOM 0 HA GLU A 3 1.866 -2.189 -6.581 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.921 -2.808 -3.831 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.496 -3.660 -4.393 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.292 -5.077 -4.939 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.846 -4.324 -6.457 1.00 0.00 H new ATOM 33 N THR A 4 -0.365 -2.215 -5.240 1.00 0.00 N ATOM 34 CA THR A 4 -1.711 -1.940 -4.789 1.00 0.00 C ATOM 35 C THR A 4 -2.141 -3.039 -3.827 1.00 0.00 C ATOM 36 O THR A 4 -1.393 -3.993 -3.604 1.00 0.00 O ATOM 37 CB THR A 4 -2.690 -1.854 -5.974 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.444 -2.928 -6.893 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.555 -0.521 -6.696 1.00 0.00 C ATOM 0 H THR A 4 -0.275 -3.089 -5.758 1.00 0.00 H new ATOM 0 HA THR A 4 -1.725 -0.975 -4.282 1.00 0.00 H new ATOM 0 HB THR A 4 -3.704 -1.935 -5.583 1.00 0.00 H new ATOM 0 HG1 THR A 4 -3.072 -2.867 -7.643 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.257 -0.486 -7.529 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.773 0.292 -6.003 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.538 -0.413 -7.074 1.00 0.00 H new ATOM 47 N CYS A 5 -3.318 -2.915 -3.243 1.00 0.00 N ATOM 48 CA CYS A 5 -3.778 -3.917 -2.297 1.00 0.00 C ATOM 49 C CYS A 5 -5.292 -4.040 -2.287 1.00 0.00 C ATOM 50 O CYS A 5 -5.932 -3.804 -1.270 1.00 0.00 O ATOM 51 CB CYS A 5 -3.272 -3.581 -0.897 1.00 0.00 C ATOM 52 SG CYS A 5 -3.673 -1.892 -0.355 1.00 0.00 S ATOM 0 H CYS A 5 -3.965 -2.143 -3.403 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.374 -4.879 -2.613 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.698 -4.291 -0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.190 -3.714 -0.871 1.00 0.00 H new ATOM 57 N PHE A 6 -5.866 -4.430 -3.416 1.00 0.00 N ATOM 58 CA PHE A 6 -7.313 -4.599 -3.516 1.00 0.00 C ATOM 59 C PHE A 6 -7.806 -5.615 -2.485 1.00 0.00 C ATOM 60 O PHE A 6 -8.933 -5.534 -2.004 1.00 0.00 O ATOM 61 CB PHE A 6 -7.718 -5.046 -4.923 1.00 0.00 C ATOM 62 CG PHE A 6 -7.518 -3.996 -5.985 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.255 -3.500 -6.271 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.601 -3.502 -6.694 1.00 0.00 C ATOM 65 CE1 PHE A 6 -6.078 -2.535 -7.243 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.430 -2.537 -7.668 1.00 0.00 C ATOM 67 CZ PHE A 6 -7.166 -2.053 -7.943 1.00 0.00 C ATOM 0 H PHE A 6 -5.356 -4.635 -4.275 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.777 -3.634 -3.313 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.142 -5.932 -5.191 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.768 -5.340 -4.911 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.400 -3.873 -5.727 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.592 -3.876 -6.483 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.089 -2.157 -7.455 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.283 -2.162 -8.213 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.029 -1.299 -8.704 1.00 0.00 H new ATOM 77 N THR A 7 -6.948 -6.563 -2.147 1.00 0.00 N ATOM 78 CA THR A 7 -7.277 -7.593 -1.176 1.00 0.00 C ATOM 79 C THR A 7 -6.886 -7.196 0.244 1.00 0.00 C ATOM 80 O THR A 7 -6.899 -8.025 1.155 1.00 0.00 O ATOM 81 CB THR A 7 -6.560 -8.889 -1.535 1.00 0.00 C ATOM 82 OG1 THR A 7 -5.214 -8.598 -1.943 1.00 0.00 O ATOM 83 CG2 THR A 7 -7.297 -9.611 -2.646 1.00 0.00 C ATOM 0 H THR A 7 -6.008 -6.640 -2.536 1.00 0.00 H new ATOM 0 HA THR A 7 -8.358 -7.728 -1.207 1.00 0.00 H new ATOM 0 HB THR A 7 -6.538 -9.536 -0.658 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.619 -8.648 -1.166 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.772 -10.534 -2.891 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.310 -9.845 -2.318 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.340 -8.973 -3.529 1.00 0.00 H new ATOM 91 N GLY A 8 -6.523 -5.939 0.417 1.00 0.00 N ATOM 92 CA GLY A 8 -6.115 -5.447 1.721 1.00 0.00 C ATOM 93 C GLY A 8 -4.825 -6.088 2.184 1.00 0.00 C ATOM 94 O GLY A 8 -4.630 -6.347 3.369 1.00 0.00 O ATOM 0 H GLY A 8 -6.502 -5.241 -0.326 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.989 -4.365 1.678 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.902 -5.648 2.448 1.00 0.00 H new ATOM 98 N THR A 9 -3.945 -6.343 1.232 1.00 0.00 N ATOM 99 CA THR A 9 -2.660 -6.963 1.503 1.00 0.00 C ATOM 100 C THR A 9 -1.619 -6.442 0.523 1.00 0.00 C ATOM 101 O THR A 9 -1.882 -6.355 -0.676 1.00 0.00 O ATOM 102 CB THR A 9 -2.756 -8.497 1.392 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.871 -8.855 0.561 1.00 0.00 O ATOM 104 CG2 THR A 9 -2.909 -9.138 2.764 1.00 0.00 C ATOM 0 H THR A 9 -4.101 -6.126 0.248 1.00 0.00 H new ATOM 0 HA THR A 9 -2.364 -6.708 2.520 1.00 0.00 H new ATOM 0 HB THR A 9 -1.833 -8.865 0.945 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.927 -9.831 0.492 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.974 -10.221 2.655 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.046 -8.887 3.381 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.816 -8.766 3.240 1.00 0.00 H new ATOM 112 N CYS A 10 -0.455 -6.075 1.031 1.00 0.00 N ATOM 113 CA CYS A 10 0.599 -5.544 0.185 1.00 0.00 C ATOM 114 C CYS A 10 1.644 -6.583 -0.120 1.00 0.00 C ATOM 115 O CYS A 10 1.994 -7.416 0.714 1.00 0.00 O ATOM 116 CB CYS A 10 1.271 -4.330 0.817 1.00 0.00 C ATOM 117 SG CYS A 10 1.944 -3.177 -0.417 1.00 0.00 S ATOM 0 H CYS A 10 -0.217 -6.135 2.021 1.00 0.00 H new ATOM 0 HA CYS A 10 0.120 -5.240 -0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.549 -3.805 1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.076 -4.665 1.472 1.00 0.00 H new ATOM 122 N TYR A 11 2.141 -6.491 -1.329 1.00 0.00 N ATOM 123 CA TYR A 11 3.176 -7.370 -1.818 1.00 0.00 C ATOM 124 C TYR A 11 4.532 -6.760 -1.496 1.00 0.00 C ATOM 125 O TYR A 11 5.521 -7.466 -1.303 1.00 0.00 O ATOM 126 CB TYR A 11 3.012 -7.563 -3.323 1.00 0.00 C ATOM 127 CG TYR A 11 1.979 -8.604 -3.701 1.00 0.00 C ATOM 128 CD1 TYR A 11 0.691 -8.565 -3.178 1.00 0.00 C ATOM 129 CD2 TYR A 11 2.295 -9.630 -4.584 1.00 0.00 C ATOM 130 CE1 TYR A 11 -0.249 -9.516 -3.523 1.00 0.00 C ATOM 131 CE2 TYR A 11 1.359 -10.585 -4.933 1.00 0.00 C ATOM 132 CZ TYR A 11 0.089 -10.524 -4.401 1.00 0.00 C ATOM 133 OH TYR A 11 -0.844 -11.473 -4.746 1.00 0.00 O ATOM 0 H TYR A 11 1.835 -5.796 -2.010 1.00 0.00 H new ATOM 0 HA TYR A 11 3.102 -8.345 -1.337 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.734 -6.610 -3.773 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.974 -7.849 -3.749 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.421 -7.777 -2.490 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.289 -9.682 -5.004 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.245 -9.470 -3.107 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.622 -11.376 -5.620 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.445 -12.111 -5.374 1.00 0.00 H new ATOM 143 N THR A 12 4.555 -5.434 -1.429 1.00 0.00 N ATOM 144 CA THR A 12 5.770 -4.702 -1.119 1.00 0.00 C ATOM 145 C THR A 12 6.014 -4.687 0.384 1.00 0.00 C ATOM 146 O THR A 12 5.101 -4.402 1.164 1.00 0.00 O ATOM 147 CB THR A 12 5.682 -3.248 -1.612 1.00 0.00 C ATOM 148 OG1 THR A 12 4.708 -3.146 -2.651 1.00 0.00 O ATOM 149 CG2 THR A 12 7.029 -2.772 -2.132 1.00 0.00 C ATOM 0 H THR A 12 3.738 -4.844 -1.587 1.00 0.00 H new ATOM 0 HA THR A 12 6.592 -5.207 -1.626 1.00 0.00 H new ATOM 0 HB THR A 12 5.389 -2.619 -0.772 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.895 -3.815 -3.342 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.943 -1.741 -2.475 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.768 -2.828 -1.333 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.343 -3.406 -2.961 1.00 0.00 H new ATOM 157 N ASN A 13 7.240 -4.988 0.789 1.00 0.00 N ATOM 158 CA ASN A 13 7.587 -4.999 2.203 1.00 0.00 C ATOM 159 C ASN A 13 7.603 -3.585 2.756 1.00 0.00 C ATOM 160 O ASN A 13 7.843 -2.610 2.031 1.00 0.00 O ATOM 161 CB ASN A 13 8.937 -5.670 2.444 1.00 0.00 C ATOM 162 CG ASN A 13 9.231 -5.912 3.916 1.00 0.00 C ATOM 163 OD1 ASN A 13 8.290 -5.840 4.737 1.00 0.00 O flip ATOM 164 ND2 ASN A 13 10.399 -6.198 4.244 1.00 0.00 N flip ATOM 0 H ASN A 13 8.008 -5.227 0.162 1.00 0.00 H new ATOM 0 HA ASN A 13 6.825 -5.579 2.724 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.962 -6.622 1.914 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.725 -5.048 2.020 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.131 -6.244 3.535 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.623 -6.386 5.221 1.00 0.00 H new ATOM 171 N GLY A 14 7.343 -3.499 4.041 1.00 0.00 N ATOM 172 CA GLY A 14 7.310 -2.231 4.734 1.00 0.00 C ATOM 173 C GLY A 14 6.156 -1.361 4.279 1.00 0.00 C ATOM 174 O GLY A 14 6.192 -0.141 4.435 1.00 0.00 O ATOM 0 H GLY A 14 7.149 -4.305 4.635 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.229 -2.407 5.807 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.249 -1.703 4.567 1.00 0.00 H new ATOM 178 N CYS A 15 5.125 -1.985 3.723 1.00 0.00 N ATOM 179 CA CYS A 15 3.967 -1.256 3.255 1.00 0.00 C ATOM 180 C CYS A 15 2.709 -1.765 3.923 1.00 0.00 C ATOM 181 O CYS A 15 2.638 -2.905 4.380 1.00 0.00 O ATOM 182 CB CYS A 15 3.826 -1.361 1.741 1.00 0.00 C ATOM 183 SG CYS A 15 5.191 -0.600 0.810 1.00 0.00 S ATOM 0 H CYS A 15 5.073 -2.995 3.588 1.00 0.00 H new ATOM 0 HA CYS A 15 4.109 -0.208 3.518 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.756 -2.413 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.890 -0.890 1.441 1.00 0.00 H new ATOM 188 N THR A 16 1.723 -0.902 3.972 1.00 0.00 N ATOM 189 CA THR A 16 0.448 -1.219 4.577 1.00 0.00 C ATOM 190 C THR A 16 -0.686 -0.731 3.692 1.00 0.00 C ATOM 191 O THR A 16 -0.555 0.280 2.996 1.00 0.00 O ATOM 192 CB THR A 16 0.327 -0.616 5.994 1.00 0.00 C ATOM 193 OG1 THR A 16 -1.002 -0.792 6.500 1.00 0.00 O ATOM 194 CG2 THR A 16 0.695 0.862 5.999 1.00 0.00 C ATOM 0 H THR A 16 1.781 0.043 3.593 1.00 0.00 H new ATOM 0 HA THR A 16 0.382 -2.303 4.674 1.00 0.00 H new ATOM 0 HB THR A 16 1.028 -1.143 6.641 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.417 0.084 6.641 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.600 1.257 7.010 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.723 0.982 5.658 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.026 1.406 5.332 1.00 0.00 H new ATOM 202 N CYS A 17 -1.783 -1.465 3.707 1.00 0.00 N ATOM 203 CA CYS A 17 -2.945 -1.133 2.899 1.00 0.00 C ATOM 204 C CYS A 17 -3.811 -0.101 3.598 1.00 0.00 C ATOM 205 O CYS A 17 -4.959 -0.367 3.950 1.00 0.00 O ATOM 206 CB CYS A 17 -3.763 -2.380 2.613 1.00 0.00 C ATOM 207 SG CYS A 17 -4.913 -2.192 1.220 1.00 0.00 S ATOM 0 H CYS A 17 -1.895 -2.304 4.276 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.592 -0.713 1.957 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.086 -3.209 2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.328 -2.646 3.506 1.00 0.00 H new ATOM 212 N ASP A 18 -3.254 1.073 3.800 1.00 0.00 N ATOM 213 CA ASP A 18 -3.994 2.146 4.465 1.00 0.00 C ATOM 214 C ASP A 18 -4.937 2.853 3.487 1.00 0.00 C ATOM 215 O ASP A 18 -6.151 2.838 3.683 1.00 0.00 O ATOM 216 CB ASP A 18 -3.058 3.148 5.153 1.00 0.00 C ATOM 217 CG ASP A 18 -2.707 2.733 6.569 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.175 1.650 6.800 1.00 0.00 O ATOM 219 OD2 ASP A 18 -3.002 3.597 7.530 1.00 0.00 O ATOM 0 H ASP A 18 -2.304 1.316 3.521 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.599 1.684 5.245 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.143 3.247 4.569 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.532 4.130 5.172 1.00 0.00 H new ATOM 224 N PRO A 19 -4.417 3.470 2.407 1.00 0.00 N ATOM 225 CA PRO A 19 -5.251 4.142 1.425 1.00 0.00 C ATOM 226 C PRO A 19 -5.722 3.188 0.337 1.00 0.00 C ATOM 227 O PRO A 19 -5.379 3.353 -0.833 1.00 0.00 O ATOM 228 CB PRO A 19 -4.321 5.195 0.851 1.00 0.00 C ATOM 229 CG PRO A 19 -2.955 4.596 0.938 1.00 0.00 C ATOM 230 CD PRO A 19 -2.993 3.554 2.034 1.00 0.00 C ATOM 0 HA PRO A 19 -6.163 4.553 1.859 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.583 5.432 -0.180 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.381 6.125 1.417 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.672 4.144 -0.013 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.212 5.362 1.161 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.616 2.593 1.683 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.376 3.847 2.883 1.00 0.00 H new ATOM 238 N TRP A 20 -6.490 2.188 0.748 1.00 0.00 N ATOM 239 CA TRP A 20 -7.023 1.171 -0.158 1.00 0.00 C ATOM 240 C TRP A 20 -7.624 1.820 -1.401 1.00 0.00 C ATOM 241 O TRP A 20 -8.274 2.863 -1.325 1.00 0.00 O ATOM 242 CB TRP A 20 -8.080 0.325 0.565 1.00 0.00 C ATOM 243 CG TRP A 20 -8.578 -0.881 -0.202 1.00 0.00 C ATOM 244 CD1 TRP A 20 -8.171 -2.179 -0.054 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.572 -0.900 -1.243 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.860 -2.994 -0.919 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.719 -2.236 -1.658 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.351 0.079 -1.860 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.613 -2.614 -2.657 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -11.234 -0.297 -2.854 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.361 -1.634 -3.242 1.00 0.00 C ATOM 0 H TRP A 20 -6.764 2.056 1.722 1.00 0.00 H new ATOM 0 HA TRP A 20 -6.205 0.522 -0.472 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.663 -0.015 1.513 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.932 0.962 0.801 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.417 -2.514 0.642 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.747 -4.005 -0.996 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.265 1.114 -1.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.711 -3.647 -2.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.837 0.456 -3.340 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -12.064 -1.896 -4.019 1.00 0.00 H new ATOM 262 N PRO A 21 -7.392 1.210 -2.564 1.00 0.00 N ATOM 263 CA PRO A 21 -6.628 -0.024 -2.676 1.00 0.00 C ATOM 264 C PRO A 21 -5.148 0.223 -2.970 1.00 0.00 C ATOM 265 O PRO A 21 -4.581 -0.359 -3.898 1.00 0.00 O ATOM 266 CB PRO A 21 -7.332 -0.690 -3.853 1.00 0.00 C ATOM 267 CG PRO A 21 -7.714 0.440 -4.755 1.00 0.00 C ATOM 268 CD PRO A 21 -7.875 1.661 -3.878 1.00 0.00 C ATOM 0 HA PRO A 21 -6.609 -0.615 -1.760 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.674 -1.396 -4.360 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.209 -1.249 -3.525 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.948 0.606 -5.513 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.642 0.217 -5.283 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.292 2.503 -4.252 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.914 1.988 -3.833 1.00 0.00 H new ATOM 276 N VAL A 22 -4.533 1.103 -2.187 1.00 0.00 N ATOM 277 CA VAL A 22 -3.126 1.452 -2.377 1.00 0.00 C ATOM 278 C VAL A 22 -2.306 1.231 -1.101 1.00 0.00 C ATOM 279 O VAL A 22 -2.812 1.354 0.011 1.00 0.00 O ATOM 280 CB VAL A 22 -2.975 2.926 -2.835 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.536 3.247 -3.214 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.910 3.231 -3.998 1.00 0.00 C ATOM 0 H VAL A 22 -4.986 1.589 -1.413 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.742 0.791 -3.154 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.250 3.560 -1.992 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.467 4.288 -3.530 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.888 3.085 -2.352 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.222 2.598 -4.031 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.786 4.270 -4.302 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.672 2.577 -4.837 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.942 3.064 -3.689 1.00 0.00 H new ATOM 292 N CYS A 23 -1.032 0.905 -1.284 1.00 0.00 N ATOM 293 CA CYS A 23 -0.102 0.666 -0.182 1.00 0.00 C ATOM 294 C CYS A 23 0.596 1.954 0.245 1.00 0.00 C ATOM 295 O CYS A 23 0.753 2.887 -0.544 1.00 0.00 O ATOM 296 CB CYS A 23 0.959 -0.343 -0.627 1.00 0.00 C ATOM 297 SG CYS A 23 0.348 -2.029 -0.923 1.00 0.00 S ATOM 0 H CYS A 23 -0.610 0.798 -2.207 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.671 0.281 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.425 0.023 -1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.739 -0.385 0.133 1.00 0.00 H new ATOM 302 N THR A 24 1.033 1.981 1.493 1.00 0.00 N ATOM 303 CA THR A 24 1.741 3.123 2.051 1.00 0.00 C ATOM 304 C THR A 24 2.973 2.657 2.810 1.00 0.00 C ATOM 305 O THR A 24 2.914 1.701 3.581 1.00 0.00 O ATOM 306 CB THR A 24 0.843 3.943 2.995 1.00 0.00 C ATOM 307 OG1 THR A 24 -0.211 3.117 3.503 1.00 0.00 O ATOM 308 CG2 THR A 24 0.260 5.152 2.282 1.00 0.00 C ATOM 0 H THR A 24 0.907 1.211 2.150 1.00 0.00 H new ATOM 0 HA THR A 24 2.037 3.761 1.219 1.00 0.00 H new ATOM 0 HB THR A 24 1.454 4.301 3.824 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.182 3.115 4.483 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.370 5.713 2.972 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.069 5.791 1.928 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.338 4.820 1.433 1.00 0.00 H new ATOM 316 N ARG A 25 4.076 3.340 2.580 1.00 0.00 N ATOM 317 CA ARG A 25 5.336 3.031 3.222 1.00 0.00 C ATOM 318 C ARG A 25 5.932 4.318 3.750 1.00 0.00 C ATOM 319 O ARG A 25 6.075 5.282 2.999 1.00 0.00 O ATOM 320 CB ARG A 25 6.280 2.362 2.224 1.00 0.00 C ATOM 321 CG ARG A 25 7.666 2.060 2.770 1.00 0.00 C ATOM 322 CD ARG A 25 8.342 0.977 1.947 1.00 0.00 C ATOM 323 NE ARG A 25 8.339 1.290 0.516 1.00 0.00 N ATOM 324 CZ ARG A 25 8.596 0.397 -0.440 1.00 0.00 C ATOM 325 NH1 ARG A 25 8.826 -0.873 -0.120 1.00 0.00 N ATOM 326 NH2 ARG A 25 8.589 0.769 -1.716 1.00 0.00 N ATOM 0 H ARG A 25 4.123 4.131 1.937 1.00 0.00 H new ATOM 0 HA ARG A 25 5.180 2.339 4.049 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.827 1.431 1.883 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.380 3.006 1.350 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.273 2.965 2.757 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.591 1.741 3.810 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.370 0.851 2.288 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.833 0.027 2.111 1.00 0.00 H new ATOM 0 HE ARG A 25 8.128 2.247 0.234 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.806 -1.164 0.857 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.023 -1.556 -0.852 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.387 1.738 -1.964 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.786 0.086 -2.447 1.00 0.00 H new ATOM 340 N ASN A 26 6.234 4.334 5.041 1.00 0.00 N ATOM 341 CA ASN A 26 6.784 5.519 5.704 1.00 0.00 C ATOM 342 C ASN A 26 5.812 6.693 5.552 1.00 0.00 C ATOM 343 O ASN A 26 6.204 7.846 5.400 1.00 0.00 O ATOM 344 CB ASN A 26 8.168 5.866 5.140 1.00 0.00 C ATOM 345 CG ASN A 26 8.976 6.739 6.084 1.00 0.00 C ATOM 346 OD1 ASN A 26 9.117 6.355 7.266 1.00 0.00 O ATOM 347 ND2 ASN A 26 9.489 7.785 5.639 1.00 0.00 N ATOM 0 H ASN A 26 6.107 3.533 5.660 1.00 0.00 H new ATOM 0 HA ASN A 26 6.909 5.307 6.766 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.717 4.946 4.941 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.050 6.380 4.186 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.056 8.374 6.249 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.341 8.051 4.665 1.00 0.00 H new ATOM 354 N GLY A 27 4.521 6.366 5.598 1.00 0.00 N ATOM 355 CA GLY A 27 3.476 7.367 5.473 1.00 0.00 C ATOM 356 C GLY A 27 3.372 7.961 4.080 1.00 0.00 C ATOM 357 O GLY A 27 2.941 9.101 3.920 1.00 0.00 O ATOM 0 H GLY A 27 4.179 5.413 5.721 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.519 6.918 5.741 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.663 8.168 6.188 1.00 0.00 H new ATOM 361 N LEU A 28 3.753 7.186 3.073 1.00 0.00 N ATOM 362 CA LEU A 28 3.700 7.641 1.687 1.00 0.00 C ATOM 363 C LEU A 28 3.428 6.468 0.754 1.00 0.00 C ATOM 364 O LEU A 28 3.999 5.393 0.919 1.00 0.00 O ATOM 365 CB LEU A 28 5.024 8.308 1.287 1.00 0.00 C ATOM 366 CG LEU A 28 5.305 9.670 1.929 1.00 0.00 C ATOM 367 CD1 LEU A 28 6.724 10.118 1.620 1.00 0.00 C ATOM 368 CD2 LEU A 28 4.304 10.707 1.439 1.00 0.00 C ATOM 0 H LEU A 28 4.104 6.235 3.189 1.00 0.00 H new ATOM 0 HA LEU A 28 2.892 8.368 1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.841 7.632 1.541 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.035 8.429 0.204 1.00 0.00 H new ATOM 0 HG LEU A 28 5.199 9.571 3.009 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.908 11.087 2.083 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.430 9.387 2.014 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.852 10.201 0.541 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.519 11.669 1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.381 10.804 0.356 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.295 10.392 1.704 1.00 0.00 H new ATOM 380 N PRO A 29 2.552 6.651 -0.246 1.00 0.00 N ATOM 381 CA PRO A 29 2.209 5.605 -1.215 1.00 0.00 C ATOM 382 C PRO A 29 3.334 5.374 -2.226 1.00 0.00 C ATOM 383 O PRO A 29 3.116 5.381 -3.436 1.00 0.00 O ATOM 384 CB PRO A 29 0.958 6.146 -1.920 1.00 0.00 C ATOM 385 CG PRO A 29 0.569 7.384 -1.175 1.00 0.00 C ATOM 386 CD PRO A 29 1.820 7.890 -0.520 1.00 0.00 C ATOM 0 HA PRO A 29 2.047 4.642 -0.731 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.165 6.369 -2.967 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.153 5.412 -1.904 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.155 8.131 -1.852 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.198 7.166 -0.432 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.381 8.557 -1.175 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.605 8.446 0.393 1.00 0.00 H new ATOM 394 N VAL A 30 4.534 5.183 -1.712 1.00 0.00 N ATOM 395 CA VAL A 30 5.711 4.972 -2.542 1.00 0.00 C ATOM 396 C VAL A 30 6.113 3.489 -2.548 1.00 0.00 C ATOM 397 O VAL A 30 7.287 3.124 -2.444 1.00 0.00 O ATOM 398 CB VAL A 30 6.878 5.880 -2.065 1.00 0.00 C ATOM 399 CG1 VAL A 30 7.348 5.498 -0.665 1.00 0.00 C ATOM 400 CG2 VAL A 30 8.034 5.870 -3.059 1.00 0.00 C ATOM 0 H VAL A 30 4.723 5.169 -0.710 1.00 0.00 H new ATOM 0 HA VAL A 30 5.471 5.249 -3.569 1.00 0.00 H new ATOM 0 HB VAL A 30 6.496 6.900 -2.015 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.165 6.154 -0.364 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.521 5.602 0.037 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.694 4.464 -0.667 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.833 6.515 -2.694 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.411 4.853 -3.169 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.686 6.234 -4.026 1.00 0.00 H new