USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 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+ -168:sc=-0.00728 (180deg=-0.0264) 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 86:sc= 0.00774 USER MOD Single : A 13 GLN : amide:sc= -0.0146 X(o=-0.015,f=-0.097) USER MOD Single : A 16 THR OG1 : rot 37:sc= 0.61 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -154:sc= -0.122 (180deg=-0.782) USER MOD Single : A 25 ASN : amide:sc= -3.17! C(o=-3.2!,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.438 2.644 4.546 1.00 0.00 N ATOM 2 CA CYS A 1 2.402 3.390 3.853 1.00 0.00 C ATOM 3 C CYS A 1 1.242 3.616 4.824 1.00 0.00 C ATOM 4 O CYS A 1 0.768 4.740 4.980 1.00 0.00 O ATOM 5 CB CYS A 1 1.948 2.675 2.578 1.00 0.00 C ATOM 6 SG CYS A 1 3.304 2.161 1.463 1.00 0.00 S ATOM 0 H3 CYS A 1 4.311 2.654 3.980 1.00 0.00 H new ATOM 0 HA CYS A 1 2.797 4.353 3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.373 1.793 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.275 3.333 2.029 1.00 0.00 H new ATOM 11 N GLY A 2 0.818 2.528 5.452 1.00 0.00 N ATOM 12 CA GLY A 2 -0.278 2.594 6.404 1.00 0.00 C ATOM 13 C GLY A 2 -1.622 2.364 5.710 1.00 0.00 C ATOM 14 O GLY A 2 -2.524 1.754 6.283 1.00 0.00 O ATOM 0 H GLY A 2 1.213 1.597 5.320 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.134 1.845 7.182 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.280 3.567 6.895 1.00 0.00 H new ATOM 18 N GLU A 3 -1.713 2.864 4.486 1.00 0.00 N ATOM 19 CA GLU A 3 -2.932 2.720 3.709 1.00 0.00 C ATOM 20 C GLU A 3 -3.118 1.263 3.277 1.00 0.00 C ATOM 21 O GLU A 3 -2.182 0.469 3.345 1.00 0.00 O ATOM 22 CB GLU A 3 -2.922 3.653 2.496 1.00 0.00 C ATOM 23 CG GLU A 3 -4.179 3.462 1.646 1.00 0.00 C ATOM 24 CD GLU A 3 -4.289 4.550 0.576 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.292 5.284 0.409 1.00 0.00 O ATOM 26 OE2 GLU A 3 -5.369 4.624 -0.051 1.00 0.00 O ATOM 0 H GLU A 3 -0.963 3.369 4.014 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.776 3.003 4.338 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.859 4.689 2.830 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.037 3.459 1.891 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.155 2.481 1.171 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.061 3.485 2.285 1.00 0.00 H new ATOM 33 N THR A 4 -4.332 0.959 2.843 1.00 0.00 N ATOM 34 CA THR A 4 -4.652 -0.388 2.401 1.00 0.00 C ATOM 35 C THR A 4 -5.357 -0.350 1.044 1.00 0.00 C ATOM 36 O THR A 4 -6.040 0.621 0.722 1.00 0.00 O ATOM 37 CB THR A 4 -5.481 -1.060 3.497 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.327 -0.020 3.981 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.638 -1.450 4.713 1.00 0.00 C ATOM 0 H THR A 4 -5.106 1.622 2.788 1.00 0.00 H new ATOM 0 HA THR A 4 -3.749 -0.979 2.247 1.00 0.00 H new ATOM 0 HB THR A 4 -5.966 -1.948 3.091 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.900 -0.370 4.694 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.275 -1.923 5.461 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.859 -2.148 4.407 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.179 -0.558 5.139 1.00 0.00 H new ATOM 47 N CYS A 5 -5.166 -1.418 0.284 1.00 0.00 N ATOM 48 CA CYS A 5 -5.774 -1.519 -1.032 1.00 0.00 C ATOM 49 C CYS A 5 -6.742 -2.704 -1.024 1.00 0.00 C ATOM 50 O CYS A 5 -6.726 -3.529 -1.936 1.00 0.00 O ATOM 51 CB CYS A 5 -4.720 -1.651 -2.134 1.00 0.00 C ATOM 52 SG CYS A 5 -3.925 -3.296 -2.243 1.00 0.00 S ATOM 0 H CYS A 5 -4.599 -2.221 0.554 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.323 -0.604 -1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.187 -1.424 -3.093 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.947 -0.900 -1.970 1.00 0.00 H new ATOM 57 N THR A 6 -7.561 -2.750 0.017 1.00 0.00 N ATOM 58 CA THR A 6 -8.534 -3.821 0.156 1.00 0.00 C ATOM 59 C THR A 6 -9.265 -4.053 -1.168 1.00 0.00 C ATOM 60 O THR A 6 -9.756 -5.151 -1.426 1.00 0.00 O ATOM 61 CB THR A 6 -9.470 -3.462 1.312 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.855 -4.052 2.454 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.824 -4.167 1.210 1.00 0.00 C ATOM 0 H THR A 6 -7.571 -2.064 0.771 1.00 0.00 H new ATOM 0 HA THR A 6 -8.049 -4.768 0.393 1.00 0.00 H new ATOM 0 HB THR A 6 -9.624 -2.383 1.332 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.396 -3.866 3.250 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.449 -3.877 2.054 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.314 -3.880 0.280 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.674 -5.247 1.223 1.00 0.00 H new ATOM 71 N LEU A 7 -9.312 -3.001 -1.973 1.00 0.00 N ATOM 72 CA LEU A 7 -9.975 -3.077 -3.263 1.00 0.00 C ATOM 73 C LEU A 7 -8.955 -3.475 -4.332 1.00 0.00 C ATOM 74 O LEU A 7 -9.303 -4.133 -5.312 1.00 0.00 O ATOM 75 CB LEU A 7 -10.705 -1.766 -3.569 1.00 0.00 C ATOM 76 CG LEU A 7 -11.243 -1.001 -2.358 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.960 0.279 -2.793 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.139 -1.895 -1.498 1.00 0.00 C ATOM 0 H LEU A 7 -8.902 -2.092 -1.757 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.745 -3.849 -3.251 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.024 -1.112 -4.114 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.539 -1.984 -4.236 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.397 -0.703 -1.739 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.333 0.804 -1.914 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.263 0.922 -3.331 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.796 0.024 -3.445 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.508 -1.327 -0.644 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.983 -2.245 -2.093 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.565 -2.751 -1.143 1.00 0.00 H new ATOM 90 N GLY A 8 -7.757 -3.022 -4.141 1.00 0.00 N ATOM 91 CA GLY A 8 -6.662 -3.357 -5.035 1.00 0.00 C ATOM 92 C GLY A 8 -5.997 -2.093 -5.585 1.00 0.00 C ATOM 93 O GLY A 8 -5.203 -2.163 -6.521 1.00 0.00 O ATOM 0 H GLY A 8 -7.497 -2.410 -3.367 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.925 -3.958 -4.503 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.034 -3.965 -5.860 1.00 0.00 H new ATOM 97 N THR A 9 -6.347 -0.968 -4.980 1.00 0.00 N ATOM 98 CA THR A 9 -5.794 0.309 -5.397 1.00 0.00 C ATOM 99 C THR A 9 -5.171 1.036 -4.203 1.00 0.00 C ATOM 100 O THR A 9 -5.520 0.765 -3.056 1.00 0.00 O ATOM 101 CB THR A 9 -6.907 1.105 -6.081 1.00 0.00 C ATOM 102 OG1 THR A 9 -7.222 0.338 -7.239 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.412 2.440 -6.642 1.00 0.00 C ATOM 0 H THR A 9 -7.007 -0.914 -4.204 1.00 0.00 H new ATOM 0 HA THR A 9 -4.984 0.175 -6.114 1.00 0.00 H new ATOM 0 HB THR A 9 -7.713 1.286 -5.370 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.937 0.782 -7.741 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.241 2.965 -7.117 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.013 3.050 -5.831 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.629 2.257 -7.378 1.00 0.00 H new ATOM 111 N CYS A 10 -4.258 1.945 -4.516 1.00 0.00 N ATOM 112 CA CYS A 10 -3.584 2.713 -3.484 1.00 0.00 C ATOM 113 C CYS A 10 -3.685 4.196 -3.845 1.00 0.00 C ATOM 114 O CYS A 10 -3.594 4.561 -5.016 1.00 0.00 O ATOM 115 CB CYS A 10 -2.131 2.267 -3.305 1.00 0.00 C ATOM 116 SG CYS A 10 -1.925 0.589 -2.602 1.00 0.00 S ATOM 0 H CYS A 10 -3.970 2.166 -5.469 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.069 2.540 -2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.632 2.304 -4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.623 2.982 -2.658 1.00 0.00 H new ATOM 121 N TYR A 11 -3.871 5.012 -2.817 1.00 0.00 N ATOM 122 CA TYR A 11 -3.986 6.447 -3.012 1.00 0.00 C ATOM 123 C TYR A 11 -2.613 7.120 -2.947 1.00 0.00 C ATOM 124 O TYR A 11 -2.331 8.038 -3.714 1.00 0.00 O ATOM 125 CB TYR A 11 -4.848 6.961 -1.858 1.00 0.00 C ATOM 126 CG TYR A 11 -6.352 6.773 -2.072 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.836 5.572 -2.549 1.00 0.00 C ATOM 128 CD2 TYR A 11 -7.224 7.805 -1.790 1.00 0.00 C ATOM 129 CE1 TYR A 11 -8.250 5.394 -2.751 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.639 7.627 -1.992 1.00 0.00 C ATOM 131 CZ TYR A 11 -9.082 6.431 -2.463 1.00 0.00 C ATOM 132 OH TYR A 11 -10.418 6.263 -2.654 1.00 0.00 O ATOM 0 H TYR A 11 -3.945 4.706 -1.847 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.418 6.669 -3.988 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.555 6.447 -0.942 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.642 8.021 -1.709 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.153 4.765 -2.771 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.846 8.746 -1.418 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.641 4.459 -3.123 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.333 8.426 -1.774 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.890 7.085 -2.406 1.00 0.00 H new ATOM 142 N THR A 12 -1.796 6.637 -2.023 1.00 0.00 N ATOM 143 CA THR A 12 -0.460 7.180 -1.846 1.00 0.00 C ATOM 144 C THR A 12 0.463 6.699 -2.967 1.00 0.00 C ATOM 145 O THR A 12 0.818 5.523 -3.022 1.00 0.00 O ATOM 146 CB THR A 12 0.028 6.793 -0.449 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.845 7.498 0.431 1.00 0.00 O ATOM 148 CG2 THR A 12 1.413 7.362 -0.134 1.00 0.00 C ATOM 0 H THR A 12 -2.034 5.875 -1.388 1.00 0.00 H new ATOM 0 HA THR A 12 -0.463 8.268 -1.914 1.00 0.00 H new ATOM 0 HB THR A 12 0.053 5.707 -0.361 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.655 6.967 0.583 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.712 7.058 0.869 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.135 6.984 -0.858 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.380 8.450 -0.188 1.00 0.00 H new ATOM 156 N GLN A 13 0.826 7.633 -3.834 1.00 0.00 N ATOM 157 CA GLN A 13 1.701 7.318 -4.950 1.00 0.00 C ATOM 158 C GLN A 13 3.077 6.888 -4.441 1.00 0.00 C ATOM 159 O GLN A 13 3.577 7.431 -3.456 1.00 0.00 O ATOM 160 CB GLN A 13 1.817 8.507 -5.907 1.00 0.00 C ATOM 161 CG GLN A 13 2.312 8.057 -7.283 1.00 0.00 C ATOM 162 CD GLN A 13 3.683 8.661 -7.598 1.00 0.00 C ATOM 163 OE1 GLN A 13 3.898 9.858 -7.506 1.00 0.00 O ATOM 164 NE2 GLN A 13 4.594 7.767 -7.973 1.00 0.00 N ATOM 0 H GLN A 13 0.530 8.608 -3.786 1.00 0.00 H new ATOM 0 HA GLN A 13 1.265 6.487 -5.505 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.847 8.994 -6.007 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.503 9.246 -5.493 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.374 6.969 -7.313 1.00 0.00 H new ATOM 0 HG3 GLN A 13 1.595 8.356 -8.047 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.346 6.779 -8.029 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.540 8.069 -8.205 1.00 0.00 H new ATOM 173 N GLY A 14 3.653 5.916 -5.134 1.00 0.00 N ATOM 174 CA GLY A 14 4.962 5.407 -4.764 1.00 0.00 C ATOM 175 C GLY A 14 4.839 4.124 -3.941 1.00 0.00 C ATOM 176 O GLY A 14 5.820 3.406 -3.752 1.00 0.00 O ATOM 0 H GLY A 14 3.236 5.468 -5.950 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.548 5.212 -5.662 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.500 6.161 -4.190 1.00 0.00 H new ATOM 180 N CYS A 15 3.624 3.874 -3.472 1.00 0.00 N ATOM 181 CA CYS A 15 3.359 2.690 -2.672 1.00 0.00 C ATOM 182 C CYS A 15 2.661 1.658 -3.561 1.00 0.00 C ATOM 183 O CYS A 15 1.741 1.995 -4.304 1.00 0.00 O ATOM 184 CB CYS A 15 2.537 3.021 -1.426 1.00 0.00 C ATOM 185 SG CYS A 15 3.521 3.534 0.029 1.00 0.00 S ATOM 0 H CYS A 15 2.813 4.471 -3.631 1.00 0.00 H new ATOM 0 HA CYS A 15 4.299 2.277 -2.306 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.836 3.818 -1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.944 2.147 -1.156 1.00 0.00 H new ATOM 190 N THR A 16 3.124 0.421 -3.454 1.00 0.00 N ATOM 191 CA THR A 16 2.554 -0.662 -4.237 1.00 0.00 C ATOM 192 C THR A 16 1.395 -1.314 -3.481 1.00 0.00 C ATOM 193 O THR A 16 1.441 -1.445 -2.260 1.00 0.00 O ATOM 194 CB THR A 16 3.681 -1.638 -4.581 1.00 0.00 C ATOM 195 OG1 THR A 16 4.546 -1.582 -3.452 1.00 0.00 O ATOM 196 CG2 THR A 16 4.548 -1.146 -5.741 1.00 0.00 C ATOM 0 H THR A 16 3.888 0.145 -2.837 1.00 0.00 H new ATOM 0 HA THR A 16 2.126 -0.294 -5.169 1.00 0.00 H new ATOM 0 HB THR A 16 3.255 -2.609 -4.833 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.013 -1.485 -2.636 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.332 -1.875 -5.944 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.930 -1.021 -6.630 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.001 -0.190 -5.477 1.00 0.00 H new ATOM 204 N CYS A 17 0.382 -1.706 -4.241 1.00 0.00 N ATOM 205 CA CYS A 17 -0.788 -2.341 -3.659 1.00 0.00 C ATOM 206 C CYS A 17 -0.458 -3.812 -3.402 1.00 0.00 C ATOM 207 O CYS A 17 -0.683 -4.663 -4.262 1.00 0.00 O ATOM 208 CB CYS A 17 -2.021 -2.180 -4.549 1.00 0.00 C ATOM 209 SG CYS A 17 -3.384 -3.349 -4.191 1.00 0.00 S ATOM 0 H CYS A 17 0.348 -1.596 -5.254 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.037 -1.855 -2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.397 -1.162 -4.444 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.719 -2.303 -5.589 1.00 0.00 H new ATOM 214 N SER A 18 0.071 -4.069 -2.213 1.00 0.00 N ATOM 215 CA SER A 18 0.316 -5.435 -1.783 1.00 0.00 C ATOM 216 C SER A 18 -0.819 -5.908 -0.873 1.00 0.00 C ATOM 217 O SER A 18 -0.634 -6.054 0.333 1.00 0.00 O ATOM 218 CB SER A 18 1.659 -5.552 -1.060 1.00 0.00 C ATOM 219 OG SER A 18 2.016 -6.910 -0.813 1.00 0.00 O ATOM 0 H SER A 18 0.336 -3.354 -1.535 1.00 0.00 H new ATOM 0 HA SER A 18 0.353 -6.071 -2.668 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.436 -5.076 -1.659 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.610 -5.012 -0.114 1.00 0.00 H new ATOM 0 HG SER A 18 2.880 -6.942 -0.351 1.00 0.00 H new ATOM 225 N TRP A 19 -1.972 -6.135 -1.487 1.00 0.00 N ATOM 226 CA TRP A 19 -3.168 -6.469 -0.734 1.00 0.00 C ATOM 227 C TRP A 19 -2.746 -7.303 0.478 1.00 0.00 C ATOM 228 O TRP A 19 -1.802 -8.086 0.398 1.00 0.00 O ATOM 229 CB TRP A 19 -4.194 -7.179 -1.621 1.00 0.00 C ATOM 230 CG TRP A 19 -5.608 -7.207 -1.037 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.660 -6.455 -1.388 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.085 -8.064 0.022 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.775 -6.763 -0.637 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.414 -7.772 0.249 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.414 -9.051 0.764 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.187 -8.425 1.216 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.200 -9.694 1.728 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.541 -9.413 1.967 1.00 0.00 C ATOM 0 H TRP A 19 -2.102 -6.094 -2.498 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.665 -5.566 -0.379 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.223 -6.685 -2.592 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.863 -8.203 -1.794 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.638 -5.702 -2.162 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.695 -6.330 -0.717 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.374 -9.294 0.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.227 -8.179 1.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.733 -10.461 2.327 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.081 -9.955 2.729 1.00 0.00 H new ATOM 249 N PRO A 20 -3.488 -7.100 1.600 1.00 0.00 N ATOM 250 CA PRO A 20 -4.461 -6.024 1.671 1.00 0.00 C ATOM 251 C PRO A 20 -3.769 -4.669 1.841 1.00 0.00 C ATOM 252 O PRO A 20 -4.379 -3.624 1.619 1.00 0.00 O ATOM 253 CB PRO A 20 -5.361 -6.382 2.842 1.00 0.00 C ATOM 254 CG PRO A 20 -4.585 -7.395 3.669 1.00 0.00 C ATOM 255 CD PRO A 20 -3.419 -7.887 2.828 1.00 0.00 C ATOM 0 HA PRO A 20 -5.044 -5.924 0.755 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.603 -5.499 3.433 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.305 -6.802 2.495 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.225 -6.939 4.591 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.228 -8.228 3.955 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.469 -7.737 3.342 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.503 -8.954 2.620 1.00 0.00 H new ATOM 263 N ILE A 21 -2.505 -4.732 2.234 1.00 0.00 N ATOM 264 CA ILE A 21 -1.786 -3.534 2.633 1.00 0.00 C ATOM 265 C ILE A 21 -0.991 -2.999 1.440 1.00 0.00 C ATOM 266 O ILE A 21 -0.718 -3.733 0.492 1.00 0.00 O ATOM 267 CB ILE A 21 -0.927 -3.813 3.868 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.801 -4.110 5.089 1.00 0.00 C ATOM 269 CG2 ILE A 21 0.049 -2.663 4.129 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.150 -2.824 5.839 1.00 0.00 C ATOM 0 H ILE A 21 -1.961 -5.593 2.285 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.485 -2.751 2.927 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.331 -4.704 3.674 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.716 -4.610 4.773 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.278 -4.794 5.757 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.647 -2.887 5.012 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.705 -2.540 3.268 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.510 -1.742 4.293 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.771 -3.063 6.702 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.234 -2.339 6.175 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.694 -2.152 5.175 1.00 0.00 H new ATOM 282 N CYS A 22 -0.644 -1.723 1.525 1.00 0.00 N ATOM 283 CA CYS A 22 0.225 -1.116 0.532 1.00 0.00 C ATOM 284 C CYS A 22 1.631 -1.006 1.126 1.00 0.00 C ATOM 285 O CYS A 22 1.804 -0.483 2.226 1.00 0.00 O ATOM 286 CB CYS A 22 -0.308 0.242 0.069 1.00 0.00 C ATOM 287 SG CYS A 22 -1.933 0.184 -0.769 1.00 0.00 S ATOM 0 H CYS A 22 -0.949 -1.093 2.267 1.00 0.00 H new ATOM 0 HA CYS A 22 0.257 -1.743 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.385 0.900 0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.419 0.690 -0.609 1.00 0.00 H new ATOM 292 N LYS A 23 2.598 -1.507 0.373 1.00 0.00 N ATOM 293 CA LYS A 23 3.983 -1.471 0.811 1.00 0.00 C ATOM 294 C LYS A 23 4.789 -0.574 -0.131 1.00 0.00 C ATOM 295 O LYS A 23 4.405 -0.375 -1.282 1.00 0.00 O ATOM 296 CB LYS A 23 4.542 -2.889 0.938 1.00 0.00 C ATOM 297 CG LYS A 23 4.240 -3.477 2.318 1.00 0.00 C ATOM 298 CD LYS A 23 2.927 -4.262 2.304 1.00 0.00 C ATOM 299 CE LYS A 23 2.829 -5.191 3.516 1.00 0.00 C ATOM 300 NZ LYS A 23 3.904 -6.208 3.476 1.00 0.00 N ATOM 0 H LYS A 23 2.450 -1.940 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 23 4.056 -1.034 1.807 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.109 -3.525 0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.619 -2.875 0.773 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.056 -4.131 2.625 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.181 -2.675 3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.085 -3.569 2.304 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.859 -4.847 1.387 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.904 -4.609 4.435 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.856 -5.682 3.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.600 -7.055 3.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.104 -6.463 2.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.764 -5.821 3.914 1.00 0.00 H new ATOM 313 N ARG A 24 5.890 -0.057 0.393 1.00 0.00 N ATOM 314 CA ARG A 24 6.753 0.814 -0.386 1.00 0.00 C ATOM 315 C ARG A 24 8.183 0.269 -0.402 1.00 0.00 C ATOM 316 O ARG A 24 8.928 0.444 0.561 1.00 0.00 O ATOM 317 CB ARG A 24 6.762 2.234 0.183 1.00 0.00 C ATOM 318 CG ARG A 24 7.044 3.262 -0.913 1.00 0.00 C ATOM 319 CD ARG A 24 7.533 4.583 -0.314 1.00 0.00 C ATOM 320 NE ARG A 24 6.478 5.614 -0.433 1.00 0.00 N ATOM 321 CZ ARG A 24 6.710 6.934 -0.392 1.00 0.00 C ATOM 322 NH1 ARG A 24 7.960 7.390 -0.237 1.00 0.00 N ATOM 323 NH2 ARG A 24 5.691 7.796 -0.508 1.00 0.00 N ATOM 0 H ARG A 24 6.205 -0.225 1.349 1.00 0.00 H new ATOM 0 HA ARG A 24 6.361 0.845 -1.403 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.800 2.449 0.649 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.519 2.312 0.963 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.794 2.870 -1.600 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.139 3.436 -1.495 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.797 4.441 0.734 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.435 4.913 -0.829 1.00 0.00 H new ATOM 0 HE ARG A 24 5.515 5.301 -0.554 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.735 6.733 -0.150 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.136 8.394 -0.206 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.740 7.448 -0.627 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.867 8.800 -0.477 1.00 0.00 H new ATOM 337 N ASN A 25 8.522 -0.381 -1.505 1.00 0.00 N ATOM 338 CA ASN A 25 9.849 -0.953 -1.659 1.00 0.00 C ATOM 339 C ASN A 25 10.000 -2.143 -0.708 1.00 0.00 C ATOM 340 O ASN A 25 11.110 -2.474 -0.295 1.00 0.00 O ATOM 341 CB ASN A 25 10.933 0.070 -1.312 1.00 0.00 C ATOM 342 CG ASN A 25 10.507 1.481 -1.720 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.852 2.468 -1.093 1.00 0.00 O ATOM 344 ND2 ASN A 25 9.738 1.521 -2.805 1.00 0.00 N ATOM 0 H ASN A 25 7.901 -0.525 -2.301 1.00 0.00 H new ATOM 0 HA ASN A 25 9.965 -1.263 -2.698 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.134 0.043 -0.241 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.862 -0.194 -1.818 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.401 2.416 -3.158 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.486 0.656 -3.283 1.00 0.00 H new ATOM 351 N GLY A 26 8.868 -2.752 -0.390 1.00 0.00 N ATOM 352 CA GLY A 26 8.860 -3.898 0.503 1.00 0.00 C ATOM 353 C GLY A 26 8.876 -3.452 1.968 1.00 0.00 C ATOM 354 O GLY A 26 9.521 -4.081 2.805 1.00 0.00 O ATOM 0 H GLY A 26 7.949 -2.474 -0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.975 -4.505 0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.727 -4.527 0.301 1.00 0.00 H new ATOM 358 N LEU A 27 8.158 -2.370 2.230 1.00 0.00 N ATOM 359 CA LEU A 27 8.080 -1.832 3.577 1.00 0.00 C ATOM 360 C LEU A 27 6.688 -1.243 3.809 1.00 0.00 C ATOM 361 O LEU A 27 6.255 -0.357 3.074 1.00 0.00 O ATOM 362 CB LEU A 27 9.217 -0.837 3.824 1.00 0.00 C ATOM 363 CG LEU A 27 10.631 -1.354 3.549 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.608 -0.193 3.346 1.00 0.00 C ATOM 365 CD2 LEU A 27 11.092 -2.305 4.655 1.00 0.00 C ATOM 0 H LEU A 27 7.625 -1.851 1.532 1.00 0.00 H new ATOM 0 HA LEU A 27 8.216 -2.626 4.311 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.046 0.042 3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.167 -0.508 4.862 1.00 0.00 H new ATOM 0 HG LEU A 27 10.612 -1.926 2.621 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.606 -0.587 3.152 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.285 0.410 2.498 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.630 0.425 4.243 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.100 -2.658 4.435 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.092 -1.780 5.610 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.413 -3.156 4.709 1.00 0.00 H new ATOM 377 N PRO A 28 6.006 -1.774 4.859 1.00 0.00 N ATOM 378 CA PRO A 28 4.671 -1.311 5.196 1.00 0.00 C ATOM 379 C PRO A 28 4.720 0.059 5.875 1.00 0.00 C ATOM 380 O PRO A 28 4.171 0.237 6.962 1.00 0.00 O ATOM 381 CB PRO A 28 4.091 -2.396 6.088 1.00 0.00 C ATOM 382 CG PRO A 28 5.279 -3.197 6.596 1.00 0.00 C ATOM 383 CD PRO A 28 6.487 -2.825 5.751 1.00 0.00 C ATOM 0 HA PRO A 28 4.044 -1.160 4.317 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.530 -1.963 6.916 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.401 -3.031 5.532 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.466 -2.977 7.647 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.078 -4.266 6.525 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.311 -2.472 6.371 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.857 -3.683 5.189 1.00 0.00 H new ATOM 391 N VAL A 29 5.384 0.991 5.209 1.00 0.00 N ATOM 392 CA VAL A 29 5.514 2.339 5.734 1.00 0.00 C ATOM 393 C VAL A 29 4.510 3.255 5.031 1.00 0.00 C ATOM 394 O VAL A 29 4.721 4.464 4.945 1.00 0.00 O ATOM 395 CB VAL A 29 6.960 2.819 5.596 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.362 2.930 4.124 1.00 0.00 C ATOM 397 CG2 VAL A 29 7.169 4.149 6.323 1.00 0.00 C ATOM 0 H VAL A 29 5.839 0.839 4.309 1.00 0.00 H new ATOM 0 HA VAL A 29 5.281 2.357 6.799 1.00 0.00 H new ATOM 0 HB VAL A 29 7.605 2.076 6.065 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.394 3.273 4.054 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.271 1.954 3.647 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.708 3.642 3.621 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.205 4.467 6.209 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.509 4.904 5.897 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.942 4.024 7.382 1.00 0.00 H new TER 407 VAL A 29