USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 244 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 Set 1.1: A 26 MET CE :methyl 180:sc=-2.17e-05 (180deg=0) USER MOD Set 1.2: A 28 TYR OH : rot 95:sc= 1.38 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0234 USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0205) USER MOD Single : A 16 ASN : amide:sc= 1.01 K(o=1,f=-0.0049) USER MOD Single : A 17 LYS NZ :NH3+ 167:sc= -1.28 (180deg=-1.54) USER MOD Single : A 18 GLN : amide:sc= -0.185 K(o=-0.18,f=-2.7!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 39:sc= 0.554 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -3.49 X(o=-3.5,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.085 -11.598 -5.665 1.00 1.00 N ATOM 2 CA ALA A 1 -2.875 -11.912 -4.863 1.00 1.00 C ATOM 3 C ALA A 1 -1.630 -11.948 -5.742 1.00 1.00 C ATOM 4 O ALA A 1 -1.481 -12.831 -6.588 1.00 1.00 O ATOM 5 CB ALA A 1 -3.050 -13.239 -4.142 1.00 1.00 C ATOM 0 H1 ALA A 1 -4.918 -11.580 -5.043 1.00 1.00 H new ATOM 0 H2 ALA A 1 -3.970 -10.669 -6.118 1.00 1.00 H new ATOM 0 H3 ALA A 1 -4.215 -12.326 -6.397 1.00 1.00 H new ATOM 0 HA ALA A 1 -2.745 -11.123 -4.123 1.00 1.00 H new ATOM 0 HB1 ALA A 1 -2.156 -13.457 -3.558 1.00 1.00 H new ATOM 0 HB2 ALA A 1 -3.912 -13.181 -3.477 1.00 1.00 H new ATOM 0 HB3 ALA A 1 -3.208 -14.032 -4.873 1.00 1.00 H new ATOM 13 N ASP A 2 -0.738 -10.985 -5.537 1.00 1.00 N ATOM 14 CA ASP A 2 0.495 -10.907 -6.312 1.00 1.00 C ATOM 15 C ASP A 2 1.534 -10.049 -5.597 1.00 1.00 C ATOM 16 O ASP A 2 1.304 -9.578 -4.483 1.00 1.00 O ATOM 17 CB ASP A 2 0.214 -10.335 -7.702 1.00 1.00 C ATOM 18 CG ASP A 2 -0.100 -11.415 -8.719 1.00 1.00 C ATOM 19 OD1 ASP A 2 0.262 -12.585 -8.473 1.00 1.00 O ATOM 20 OD2 ASP A 2 -0.707 -11.090 -9.762 1.00 1.00 O ATOM 0 H ASP A 2 -0.846 -10.247 -4.841 1.00 1.00 H new ATOM 0 HA ASP A 2 0.893 -11.916 -6.416 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.624 -9.640 -7.643 1.00 1.00 H new ATOM 0 HB3 ASP A 2 1.079 -9.763 -8.038 1.00 1.00 H new ATOM 25 N ASP A 3 2.676 -9.848 -6.245 1.00 1.00 N ATOM 26 CA ASP A 3 3.750 -9.046 -5.671 1.00 1.00 C ATOM 27 C ASP A 3 3.836 -7.684 -6.353 1.00 1.00 C ATOM 28 O ASP A 3 4.924 -7.139 -6.538 1.00 1.00 O ATOM 29 CB ASP A 3 5.087 -9.779 -5.801 1.00 1.00 C ATOM 30 CG ASP A 3 5.274 -10.835 -4.729 1.00 1.00 C ATOM 31 OD1 ASP A 3 4.586 -10.754 -3.690 1.00 1.00 O ATOM 32 OD2 ASP A 3 6.107 -11.743 -4.930 1.00 1.00 O ATOM 0 H ASP A 3 2.882 -10.229 -7.168 1.00 1.00 H new ATOM 0 HA ASP A 3 3.529 -8.891 -4.615 1.00 1.00 H new ATOM 0 HB2 ASP A 3 5.147 -10.248 -6.783 1.00 1.00 H new ATOM 0 HB3 ASP A 3 5.901 -9.057 -5.742 1.00 1.00 H new ATOM 37 N ASP A 4 2.681 -7.140 -6.723 1.00 1.00 N ATOM 38 CA ASP A 4 2.621 -5.848 -7.381 1.00 1.00 C ATOM 39 C ASP A 4 3.036 -4.734 -6.421 1.00 1.00 C ATOM 40 O ASP A 4 3.775 -4.971 -5.465 1.00 1.00 O ATOM 41 CB ASP A 4 1.207 -5.599 -7.914 1.00 1.00 C ATOM 42 CG ASP A 4 1.212 -4.962 -9.290 1.00 1.00 C ATOM 43 OD1 ASP A 4 1.972 -3.992 -9.493 1.00 1.00 O ATOM 44 OD2 ASP A 4 0.456 -5.434 -10.165 1.00 1.00 O ATOM 0 H ASP A 4 1.772 -7.579 -6.576 1.00 1.00 H new ATOM 0 HA ASP A 4 3.318 -5.849 -8.219 1.00 1.00 H new ATOM 0 HB2 ASP A 4 0.666 -6.544 -7.956 1.00 1.00 H new ATOM 0 HB3 ASP A 4 0.668 -4.954 -7.220 1.00 1.00 H new ATOM 49 N CYS A 5 2.558 -3.522 -6.679 1.00 1.00 N ATOM 50 CA CYS A 5 2.880 -2.377 -5.837 1.00 1.00 C ATOM 51 C CYS A 5 1.703 -1.411 -5.759 1.00 1.00 C ATOM 52 O CYS A 5 0.597 -1.728 -6.196 1.00 1.00 O ATOM 53 CB CYS A 5 4.113 -1.650 -6.376 1.00 1.00 C ATOM 54 SG CYS A 5 5.485 -2.756 -6.838 1.00 1.00 S ATOM 0 H CYS A 5 1.945 -3.307 -7.466 1.00 1.00 H new ATOM 0 HA CYS A 5 3.093 -2.746 -4.834 1.00 1.00 H new ATOM 0 HB2 CYS A 5 3.824 -1.064 -7.248 1.00 1.00 H new ATOM 0 HB3 CYS A 5 4.466 -0.947 -5.622 1.00 1.00 H new ATOM 59 N LEU A 6 1.948 -0.232 -5.198 1.00 1.00 N ATOM 60 CA LEU A 6 0.907 0.779 -5.062 1.00 1.00 C ATOM 61 C LEU A 6 1.516 2.169 -4.876 1.00 1.00 C ATOM 62 O LEU A 6 2.074 2.471 -3.821 1.00 1.00 O ATOM 63 CB LEU A 6 -0.002 0.446 -3.878 1.00 1.00 C ATOM 64 CG LEU A 6 -1.285 -0.305 -4.242 1.00 1.00 C ATOM 65 CD1 LEU A 6 -1.101 -1.803 -4.047 1.00 1.00 C ATOM 66 CD2 LEU A 6 -2.455 0.201 -3.412 1.00 1.00 C ATOM 0 H LEU A 6 2.858 0.047 -4.830 1.00 1.00 H new ATOM 0 HA LEU A 6 0.316 0.782 -5.978 1.00 1.00 H new ATOM 0 HB2 LEU A 6 0.562 -0.153 -3.163 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -0.272 1.374 -3.374 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.504 -0.119 -5.293 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.023 -2.320 -4.311 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -0.292 -2.156 -4.686 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -0.856 -2.007 -3.005 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -3.358 -0.345 -3.685 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -2.244 0.047 -2.354 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.603 1.264 -3.601 1.00 1.00 H new ATOM 78 N PRO A 7 1.417 3.041 -5.898 1.00 1.00 N ATOM 79 CA PRO A 7 1.963 4.400 -5.826 1.00 1.00 C ATOM 80 C PRO A 7 1.289 5.236 -4.749 1.00 1.00 C ATOM 81 O PRO A 7 0.307 4.814 -4.139 1.00 1.00 O ATOM 82 CB PRO A 7 1.679 4.987 -7.212 1.00 1.00 C ATOM 83 CG PRO A 7 0.581 4.150 -7.772 1.00 1.00 C ATOM 84 CD PRO A 7 0.769 2.776 -7.194 1.00 1.00 C ATOM 0 HA PRO A 7 3.022 4.394 -5.566 1.00 1.00 H new ATOM 0 HB2 PRO A 7 1.381 6.033 -7.143 1.00 1.00 H new ATOM 0 HB3 PRO A 7 2.565 4.949 -7.845 1.00 1.00 H new ATOM 0 HG2 PRO A 7 -0.394 4.556 -7.503 1.00 1.00 H new ATOM 0 HG3 PRO A 7 0.627 4.125 -8.861 1.00 1.00 H new ATOM 0 HD2 PRO A 7 -0.182 2.258 -7.070 1.00 1.00 H new ATOM 0 HD3 PRO A 7 1.391 2.151 -7.835 1.00 1.00 H new ATOM 92 N ARG A 8 1.834 6.421 -4.517 1.00 1.00 N ATOM 93 CA ARG A 8 1.310 7.320 -3.515 1.00 1.00 C ATOM 94 C ARG A 8 -0.053 7.866 -3.929 1.00 1.00 C ATOM 95 O ARG A 8 -0.167 9.008 -4.376 1.00 1.00 O ATOM 96 CB ARG A 8 2.284 8.474 -3.271 1.00 1.00 C ATOM 97 CG ARG A 8 2.755 9.156 -4.546 1.00 1.00 C ATOM 98 CD ARG A 8 3.491 10.454 -4.250 1.00 1.00 C ATOM 99 NE ARG A 8 4.433 10.311 -3.141 1.00 1.00 N ATOM 100 CZ ARG A 8 4.131 10.560 -1.868 1.00 1.00 C ATOM 101 NH1 ARG A 8 2.913 10.966 -1.529 1.00 1.00 N ATOM 102 NH2 ARG A 8 5.053 10.403 -0.927 1.00 1.00 N ATOM 0 H ARG A 8 2.647 6.779 -5.018 1.00 1.00 H new ATOM 0 HA ARG A 8 1.188 6.757 -2.590 1.00 1.00 H new ATOM 0 HB2 ARG A 8 1.804 9.213 -2.630 1.00 1.00 H new ATOM 0 HB3 ARG A 8 3.151 8.097 -2.729 1.00 1.00 H new ATOM 0 HG2 ARG A 8 3.411 8.483 -5.098 1.00 1.00 H new ATOM 0 HG3 ARG A 8 1.898 9.362 -5.187 1.00 1.00 H new ATOM 0 HD2 ARG A 8 4.028 10.777 -5.142 1.00 1.00 H new ATOM 0 HD3 ARG A 8 2.768 11.234 -4.013 1.00 1.00 H new ATOM 0 HE ARG A 8 5.381 10.001 -3.356 1.00 1.00 H new ATOM 0 HH11 ARG A 8 2.199 11.090 -2.246 1.00 1.00 H new ATOM 0 HH12 ARG A 8 2.692 11.154 -0.551 1.00 1.00 H new ATOM 0 HH21 ARG A 8 5.991 10.092 -1.179 1.00 1.00 H new ATOM 0 HH22 ARG A 8 4.824 10.593 0.049 1.00 1.00 H new ATOM 116 N GLY A 9 -1.084 7.042 -3.777 1.00 1.00 N ATOM 117 CA GLY A 9 -2.426 7.458 -4.140 1.00 1.00 C ATOM 118 C GLY A 9 -3.426 6.320 -4.082 1.00 1.00 C ATOM 119 O GLY A 9 -4.601 6.532 -3.783 1.00 1.00 O ATOM 0 H GLY A 9 -1.014 6.093 -3.409 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -2.749 8.255 -3.470 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.413 7.874 -5.147 1.00 1.00 H new ATOM 123 N SER A 10 -2.960 5.109 -4.370 1.00 1.00 N ATOM 124 CA SER A 10 -3.823 3.934 -4.350 1.00 1.00 C ATOM 125 C SER A 10 -4.062 3.459 -2.920 1.00 1.00 C ATOM 126 O SER A 10 -3.118 3.251 -2.158 1.00 1.00 O ATOM 127 CB SER A 10 -3.204 2.806 -5.178 1.00 1.00 C ATOM 128 OG SER A 10 -4.151 1.785 -5.438 1.00 1.00 O ATOM 0 H SER A 10 -1.990 4.916 -4.620 1.00 1.00 H new ATOM 0 HA SER A 10 -4.782 4.211 -4.787 1.00 1.00 H new ATOM 0 HB2 SER A 10 -2.828 3.206 -6.120 1.00 1.00 H new ATOM 0 HB3 SER A 10 -2.350 2.387 -4.646 1.00 1.00 H new ATOM 0 HG SER A 10 -3.731 1.077 -5.970 1.00 1.00 H new ATOM 134 N LYS A 11 -5.331 3.292 -2.562 1.00 1.00 N ATOM 135 CA LYS A 11 -5.696 2.847 -1.227 1.00 1.00 C ATOM 136 C LYS A 11 -5.307 1.391 -1.011 1.00 1.00 C ATOM 137 O LYS A 11 -4.860 0.713 -1.935 1.00 1.00 O ATOM 138 CB LYS A 11 -7.198 3.026 -0.998 1.00 1.00 C ATOM 139 CG LYS A 11 -8.059 2.376 -2.068 1.00 1.00 C ATOM 140 CD LYS A 11 -8.533 3.391 -3.096 1.00 1.00 C ATOM 141 CE LYS A 11 -8.527 2.807 -4.499 1.00 1.00 C ATOM 142 NZ LYS A 11 -9.426 1.625 -4.613 1.00 1.00 N ATOM 0 H LYS A 11 -6.124 3.459 -3.181 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.151 3.459 -0.508 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.461 2.606 -0.027 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.426 4.091 -0.957 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -7.491 1.591 -2.566 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -8.921 1.899 -1.602 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -9.540 3.723 -2.843 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -7.890 4.270 -3.064 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -8.839 3.571 -5.211 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -7.511 2.517 -4.767 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -9.472 1.319 -5.606 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -9.055 0.849 -4.028 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -10.379 1.881 -4.285 1.00 1.00 H new ATOM 156 N CYS A 12 -5.480 0.916 0.218 1.00 1.00 N ATOM 157 CA CYS A 12 -5.144 -0.462 0.551 1.00 1.00 C ATOM 158 C CYS A 12 -5.587 -0.816 1.968 1.00 1.00 C ATOM 159 O CYS A 12 -4.795 -1.304 2.775 1.00 1.00 O ATOM 160 CB CYS A 12 -3.640 -0.697 0.395 1.00 1.00 C ATOM 161 SG CYS A 12 -2.610 0.229 1.578 1.00 1.00 S ATOM 0 H CYS A 12 -5.849 1.463 0.996 1.00 1.00 H new ATOM 0 HA CYS A 12 -5.679 -1.111 -0.142 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -3.437 -1.762 0.510 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -3.344 -0.423 -0.618 1.00 1.00 H new ATOM 166 N LEU A 13 -6.860 -0.575 2.260 1.00 1.00 N ATOM 167 CA LEU A 13 -7.413 -0.877 3.577 1.00 1.00 C ATOM 168 C LEU A 13 -7.478 -2.385 3.794 1.00 1.00 C ATOM 169 O LEU A 13 -6.724 -2.941 4.592 1.00 1.00 O ATOM 170 CB LEU A 13 -8.817 -0.277 3.717 1.00 1.00 C ATOM 171 CG LEU A 13 -9.536 -0.575 5.039 1.00 1.00 C ATOM 172 CD1 LEU A 13 -10.158 -1.962 5.009 1.00 1.00 C ATOM 173 CD2 LEU A 13 -8.582 -0.442 6.218 1.00 1.00 C ATOM 0 H LEU A 13 -7.529 -0.172 1.604 1.00 1.00 H new ATOM 0 HA LEU A 13 -6.760 -0.437 4.330 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -8.744 0.804 3.599 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -9.434 -0.646 2.897 1.00 1.00 H new ATOM 0 HG LEU A 13 -10.333 0.158 5.163 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -10.663 -2.155 5.955 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -10.880 -2.020 4.194 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -9.378 -2.707 4.856 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -9.115 -0.658 7.144 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -7.758 -1.146 6.101 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -8.188 0.574 6.255 1.00 1.00 H new ATOM 185 N GLY A 14 -8.382 -3.043 3.075 1.00 1.00 N ATOM 186 CA GLY A 14 -8.526 -4.479 3.201 1.00 1.00 C ATOM 187 C GLY A 14 -7.598 -5.240 2.276 1.00 1.00 C ATOM 188 O GLY A 14 -7.325 -6.421 2.492 1.00 1.00 O ATOM 0 H GLY A 14 -9.017 -2.606 2.407 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -8.326 -4.772 4.232 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -9.557 -4.758 2.985 1.00 1.00 H new ATOM 192 N GLU A 15 -7.118 -4.560 1.241 1.00 1.00 N ATOM 193 CA GLU A 15 -6.220 -5.157 0.264 1.00 1.00 C ATOM 194 C GLU A 15 -5.147 -6.019 0.917 1.00 1.00 C ATOM 195 O GLU A 15 -4.440 -5.576 1.822 1.00 1.00 O ATOM 196 CB GLU A 15 -5.557 -4.061 -0.570 1.00 1.00 C ATOM 197 CG GLU A 15 -6.021 -4.053 -2.010 1.00 1.00 C ATOM 198 CD GLU A 15 -4.889 -4.273 -2.994 1.00 1.00 C ATOM 199 OE1 GLU A 15 -3.855 -3.583 -2.873 1.00 1.00 O ATOM 200 OE2 GLU A 15 -5.037 -5.135 -3.886 1.00 1.00 O ATOM 0 H GLU A 15 -7.341 -3.582 1.057 1.00 1.00 H new ATOM 0 HA GLU A 15 -6.821 -5.804 -0.375 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -5.769 -3.091 -0.120 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -4.476 -4.195 -0.543 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -6.773 -4.830 -2.149 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -6.504 -3.100 -2.226 1.00 1.00 H new ATOM 207 N ASN A 16 -5.022 -7.247 0.431 1.00 1.00 N ATOM 208 CA ASN A 16 -4.023 -8.170 0.941 1.00 1.00 C ATOM 209 C ASN A 16 -2.730 -8.052 0.137 1.00 1.00 C ATOM 210 O ASN A 16 -1.729 -8.692 0.458 1.00 1.00 O ATOM 211 CB ASN A 16 -4.546 -9.607 0.886 1.00 1.00 C ATOM 212 CG ASN A 16 -4.100 -10.430 2.079 1.00 1.00 C ATOM 213 OD1 ASN A 16 -4.907 -11.101 2.721 1.00 1.00 O ATOM 214 ND2 ASN A 16 -2.808 -10.382 2.381 1.00 1.00 N ATOM 0 H ASN A 16 -5.603 -7.625 -0.317 1.00 1.00 H new ATOM 0 HA ASN A 16 -3.815 -7.913 1.980 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -5.635 -9.593 0.844 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -4.198 -10.083 -0.031 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -2.449 -10.915 3.173 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -2.174 -9.812 1.821 1.00 1.00 H new ATOM 221 N LYS A 17 -2.758 -7.226 -0.910 1.00 1.00 N ATOM 222 CA LYS A 17 -1.587 -7.025 -1.755 1.00 1.00 C ATOM 223 C LYS A 17 -0.504 -6.252 -1.010 1.00 1.00 C ATOM 224 O LYS A 17 -0.768 -5.628 0.017 1.00 1.00 O ATOM 225 CB LYS A 17 -1.975 -6.280 -3.033 1.00 1.00 C ATOM 226 CG LYS A 17 -2.668 -7.157 -4.063 1.00 1.00 C ATOM 227 CD LYS A 17 -1.697 -7.639 -5.128 1.00 1.00 C ATOM 228 CE LYS A 17 -1.794 -6.798 -6.391 1.00 1.00 C ATOM 229 NZ LYS A 17 -1.392 -5.385 -6.149 1.00 1.00 N ATOM 0 H LYS A 17 -3.578 -6.688 -1.190 1.00 1.00 H new ATOM 0 HA LYS A 17 -1.190 -8.005 -2.021 1.00 1.00 H new ATOM 0 HB2 LYS A 17 -2.632 -5.450 -2.774 1.00 1.00 H new ATOM 0 HB3 LYS A 17 -1.078 -5.850 -3.479 1.00 1.00 H new ATOM 0 HG2 LYS A 17 -3.120 -8.015 -3.566 1.00 1.00 H new ATOM 0 HG3 LYS A 17 -3.477 -6.598 -4.533 1.00 1.00 H new ATOM 0 HD2 LYS A 17 -0.679 -7.598 -4.740 1.00 1.00 H new ATOM 0 HD3 LYS A 17 -1.905 -8.682 -5.367 1.00 1.00 H new ATOM 0 HE2 LYS A 17 -1.158 -7.229 -7.164 1.00 1.00 H new ATOM 0 HE3 LYS A 17 -2.816 -6.825 -6.768 1.00 1.00 H new ATOM 0 HZ1 LYS A 17 -1.259 -4.901 -7.060 1.00 1.00 H new ATOM 0 HZ2 LYS A 17 -2.135 -4.901 -5.605 1.00 1.00 H new ATOM 0 HZ3 LYS A 17 -0.501 -5.364 -5.613 1.00 1.00 H new ATOM 243 N GLN A 18 0.715 -6.297 -1.536 1.00 1.00 N ATOM 244 CA GLN A 18 1.840 -5.599 -0.922 1.00 1.00 C ATOM 245 C GLN A 18 2.428 -4.567 -1.878 1.00 1.00 C ATOM 246 O GLN A 18 2.474 -4.783 -3.089 1.00 1.00 O ATOM 247 CB GLN A 18 2.920 -6.599 -0.505 1.00 1.00 C ATOM 248 CG GLN A 18 2.422 -7.669 0.452 1.00 1.00 C ATOM 249 CD GLN A 18 2.285 -7.161 1.874 1.00 1.00 C ATOM 250 OE1 GLN A 18 1.607 -6.165 2.128 1.00 1.00 O ATOM 251 NE2 GLN A 18 2.930 -7.845 2.812 1.00 1.00 N ATOM 0 H GLN A 18 0.950 -6.809 -2.386 1.00 1.00 H new ATOM 0 HA GLN A 18 1.474 -5.079 -0.037 1.00 1.00 H new ATOM 0 HB2 GLN A 18 3.322 -7.080 -1.397 1.00 1.00 H new ATOM 0 HB3 GLN A 18 3.742 -6.058 -0.036 1.00 1.00 H new ATOM 0 HG2 GLN A 18 1.456 -8.038 0.107 1.00 1.00 H new ATOM 0 HG3 GLN A 18 3.110 -8.514 0.437 1.00 1.00 H new ATOM 0 HE21 GLN A 18 3.481 -8.665 2.557 1.00 1.00 H new ATOM 0 HE22 GLN A 18 2.875 -7.550 3.787 1.00 1.00 H new ATOM 260 N CYS A 19 2.877 -3.444 -1.326 1.00 1.00 N ATOM 261 CA CYS A 19 3.463 -2.378 -2.129 1.00 1.00 C ATOM 262 C CYS A 19 4.819 -2.801 -2.687 1.00 1.00 C ATOM 263 O CYS A 19 5.257 -3.934 -2.486 1.00 1.00 O ATOM 264 CB CYS A 19 3.615 -1.106 -1.293 1.00 1.00 C ATOM 265 SG CYS A 19 2.045 -0.247 -0.954 1.00 1.00 S ATOM 0 H CYS A 19 2.846 -3.249 -0.325 1.00 1.00 H new ATOM 0 HA CYS A 19 2.794 -2.176 -2.965 1.00 1.00 H new ATOM 0 HB2 CYS A 19 4.089 -1.361 -0.345 1.00 1.00 H new ATOM 0 HB3 CYS A 19 4.287 -0.422 -1.811 1.00 1.00 H new ATOM 270 N CYS A 20 5.478 -1.885 -3.388 1.00 1.00 N ATOM 271 CA CYS A 20 6.784 -2.166 -3.975 1.00 1.00 C ATOM 272 C CYS A 20 7.850 -2.297 -2.892 1.00 1.00 C ATOM 273 O CYS A 20 7.580 -2.080 -1.710 1.00 1.00 O ATOM 274 CB CYS A 20 7.171 -1.061 -4.962 1.00 1.00 C ATOM 275 SG CYS A 20 7.131 -1.573 -6.711 1.00 1.00 S ATOM 0 H CYS A 20 5.130 -0.942 -3.564 1.00 1.00 H new ATOM 0 HA CYS A 20 6.719 -3.113 -4.510 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.496 -0.216 -4.827 1.00 1.00 H new ATOM 0 HB3 CYS A 20 8.174 -0.709 -4.721 1.00 1.00 H new ATOM 280 N LYS A 21 9.061 -2.658 -3.303 1.00 1.00 N ATOM 281 CA LYS A 21 10.167 -2.824 -2.374 1.00 1.00 C ATOM 282 C LYS A 21 10.619 -1.480 -1.812 1.00 1.00 C ATOM 283 O LYS A 21 11.102 -0.619 -2.547 1.00 1.00 O ATOM 284 CB LYS A 21 11.340 -3.521 -3.065 1.00 1.00 C ATOM 285 CG LYS A 21 12.432 -3.968 -2.106 1.00 1.00 C ATOM 286 CD LYS A 21 11.901 -4.953 -1.078 1.00 1.00 C ATOM 287 CE LYS A 21 13.009 -5.461 -0.169 1.00 1.00 C ATOM 288 NZ LYS A 21 13.049 -4.723 1.123 1.00 1.00 N ATOM 0 H LYS A 21 9.299 -2.841 -4.278 1.00 1.00 H new ATOM 0 HA LYS A 21 9.820 -3.442 -1.546 1.00 1.00 H new ATOM 0 HB2 LYS A 21 10.967 -4.389 -3.608 1.00 1.00 H new ATOM 0 HB3 LYS A 21 11.771 -2.844 -3.803 1.00 1.00 H new ATOM 0 HG2 LYS A 21 13.245 -4.429 -2.668 1.00 1.00 H new ATOM 0 HG3 LYS A 21 12.849 -3.099 -1.597 1.00 1.00 H new ATOM 0 HD2 LYS A 21 11.128 -4.473 -0.478 1.00 1.00 H new ATOM 0 HD3 LYS A 21 11.432 -5.795 -1.587 1.00 1.00 H new ATOM 0 HE2 LYS A 21 12.861 -6.524 0.024 1.00 1.00 H new ATOM 0 HE3 LYS A 21 13.969 -5.359 -0.675 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 13.818 -5.099 1.714 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 13.215 -3.713 0.941 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 12.142 -4.841 1.618 1.00 1.00 H new ATOM 302 N GLY A 22 10.458 -1.308 -0.504 1.00 1.00 N ATOM 303 CA GLY A 22 10.854 -0.067 0.135 1.00 1.00 C ATOM 304 C GLY A 22 9.666 0.763 0.583 1.00 1.00 C ATOM 305 O GLY A 22 9.803 1.651 1.424 1.00 1.00 O ATOM 0 H GLY A 22 10.060 -2.006 0.125 1.00 1.00 H new ATOM 0 HA2 GLY A 22 11.482 -0.291 0.997 1.00 1.00 H new ATOM 0 HA3 GLY A 22 11.460 0.517 -0.558 1.00 1.00 H new ATOM 309 N THR A 23 8.497 0.474 0.019 1.00 1.00 N ATOM 310 CA THR A 23 7.284 1.201 0.363 1.00 1.00 C ATOM 311 C THR A 23 6.488 0.465 1.434 1.00 1.00 C ATOM 312 O THR A 23 6.741 -0.706 1.719 1.00 1.00 O ATOM 313 CB THR A 23 6.417 1.406 -0.878 1.00 1.00 C ATOM 314 OG1 THR A 23 6.570 0.326 -1.782 1.00 1.00 O ATOM 315 CG2 THR A 23 6.736 2.681 -1.628 1.00 1.00 C ATOM 0 H THR A 23 8.366 -0.259 -0.678 1.00 1.00 H new ATOM 0 HA THR A 23 7.578 2.173 0.759 1.00 1.00 H new ATOM 0 HB THR A 23 5.394 1.468 -0.507 1.00 1.00 H new ATOM 0 HG1 THR A 23 6.637 -0.513 -1.281 1.00 1.00 H new ATOM 0 HG21 THR A 23 6.084 2.764 -2.498 1.00 1.00 H new ATOM 0 HG22 THR A 23 6.578 3.538 -0.973 1.00 1.00 H new ATOM 0 HG23 THR A 23 7.776 2.661 -1.954 1.00 1.00 H new ATOM 323 N THR A 24 5.525 1.164 2.020 1.00 1.00 N ATOM 324 CA THR A 24 4.682 0.587 3.061 1.00 1.00 C ATOM 325 C THR A 24 3.241 1.051 2.910 1.00 1.00 C ATOM 326 O THR A 24 2.975 2.172 2.477 1.00 1.00 O ATOM 327 CB THR A 24 5.209 0.956 4.450 1.00 1.00 C ATOM 328 OG1 THR A 24 4.188 0.836 5.425 1.00 1.00 O ATOM 329 CG2 THR A 24 5.758 2.365 4.533 1.00 1.00 C ATOM 0 H THR A 24 5.307 2.134 1.792 1.00 1.00 H new ATOM 0 HA THR A 24 4.711 -0.497 2.952 1.00 1.00 H new ATOM 0 HB THR A 24 6.022 0.256 4.640 1.00 1.00 H new ATOM 0 HG1 THR A 24 4.547 1.075 6.305 1.00 1.00 H new ATOM 0 HG21 THR A 24 6.114 2.558 5.545 1.00 1.00 H new ATOM 0 HG22 THR A 24 6.584 2.475 3.831 1.00 1.00 H new ATOM 0 HG23 THR A 24 4.972 3.077 4.283 1.00 1.00 H new ATOM 337 N CYS A 25 2.316 0.173 3.272 1.00 1.00 N ATOM 338 CA CYS A 25 0.893 0.479 3.181 1.00 1.00 C ATOM 339 C CYS A 25 0.296 0.721 4.563 1.00 1.00 C ATOM 340 O CYS A 25 0.582 -0.008 5.512 1.00 1.00 O ATOM 341 CB CYS A 25 0.149 -0.658 2.478 1.00 1.00 C ATOM 342 SG CYS A 25 -0.715 -0.148 0.957 1.00 1.00 S ATOM 0 H CYS A 25 2.525 -0.758 3.632 1.00 1.00 H new ATOM 0 HA CYS A 25 0.781 1.392 2.596 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.860 -1.447 2.233 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.576 -1.086 3.170 1.00 1.00 H new ATOM 347 N MET A 26 -0.536 1.753 4.666 1.00 1.00 N ATOM 348 CA MET A 26 -1.176 2.096 5.929 1.00 1.00 C ATOM 349 C MET A 26 -2.586 1.521 6.000 1.00 1.00 C ATOM 350 O MET A 26 -3.356 1.619 5.044 1.00 1.00 O ATOM 351 CB MET A 26 -1.226 3.614 6.095 1.00 1.00 C ATOM 352 CG MET A 26 -1.029 4.077 7.529 1.00 1.00 C ATOM 353 SD MET A 26 -0.044 5.583 7.644 1.00 1.00 S ATOM 354 CE MET A 26 1.400 4.978 8.514 1.00 1.00 C ATOM 0 H MET A 26 -0.782 2.366 3.889 1.00 1.00 H new ATOM 0 HA MET A 26 -0.587 1.663 6.738 1.00 1.00 H new ATOM 0 HB2 MET A 26 -0.457 4.065 5.468 1.00 1.00 H new ATOM 0 HB3 MET A 26 -2.187 3.979 5.733 1.00 1.00 H new ATOM 0 HG2 MET A 26 -2.003 4.248 7.988 1.00 1.00 H new ATOM 0 HG3 MET A 26 -0.543 3.285 8.099 1.00 1.00 H new ATOM 0 HE1 MET A 26 2.105 5.796 8.661 1.00 1.00 H new ATOM 0 HE2 MET A 26 1.100 4.578 9.483 1.00 1.00 H new ATOM 0 HE3 MET A 26 1.875 4.191 7.928 1.00 1.00 H new ATOM 364 N PHE A 27 -2.917 0.920 7.138 1.00 1.00 N ATOM 365 CA PHE A 27 -4.228 0.326 7.338 1.00 1.00 C ATOM 366 C PHE A 27 -5.300 1.396 7.496 1.00 1.00 C ATOM 367 O PHE A 27 -6.275 1.434 6.746 1.00 1.00 O ATOM 368 CB PHE A 27 -4.215 -0.582 8.568 1.00 1.00 C ATOM 369 CG PHE A 27 -5.112 -1.780 8.439 1.00 1.00 C ATOM 370 CD1 PHE A 27 -4.989 -2.641 7.361 1.00 1.00 C ATOM 371 CD2 PHE A 27 -6.077 -2.046 9.398 1.00 1.00 C ATOM 372 CE1 PHE A 27 -5.812 -3.745 7.240 1.00 1.00 C ATOM 373 CE2 PHE A 27 -6.903 -3.148 9.282 1.00 1.00 C ATOM 374 CZ PHE A 27 -6.770 -3.998 8.202 1.00 1.00 C ATOM 0 H PHE A 27 -2.290 0.833 7.938 1.00 1.00 H new ATOM 0 HA PHE A 27 -4.465 -0.267 6.455 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -3.195 -0.920 8.749 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -4.519 -0.003 9.440 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -4.241 -2.448 6.606 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -6.185 -1.385 10.245 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -5.706 -4.409 6.395 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -7.652 -3.344 10.035 1.00 1.00 H new ATOM 0 HZ PHE A 27 -7.414 -4.860 8.110 1.00 1.00 H new ATOM 384 N TYR A 28 -5.109 2.257 8.481 1.00 1.00 N ATOM 385 CA TYR A 28 -6.055 3.333 8.760 1.00 1.00 C ATOM 386 C TYR A 28 -6.026 4.394 7.663 1.00 1.00 C ATOM 387 O TYR A 28 -7.070 4.887 7.236 1.00 1.00 O ATOM 388 CB TYR A 28 -5.746 3.974 10.114 1.00 1.00 C ATOM 389 CG TYR A 28 -4.406 4.672 10.164 1.00 1.00 C ATOM 390 CD1 TYR A 28 -3.241 3.963 10.429 1.00 1.00 C ATOM 391 CD2 TYR A 28 -4.305 6.041 9.948 1.00 1.00 C ATOM 392 CE1 TYR A 28 -2.014 4.597 10.478 1.00 1.00 C ATOM 393 CE2 TYR A 28 -3.082 6.683 9.994 1.00 1.00 C ATOM 394 CZ TYR A 28 -1.940 5.957 10.259 1.00 1.00 C ATOM 395 OH TYR A 28 -0.720 6.592 10.306 1.00 1.00 O ATOM 0 H TYR A 28 -4.303 2.234 9.106 1.00 1.00 H new ATOM 0 HA TYR A 28 -7.055 2.899 8.788 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -6.529 4.693 10.353 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -5.774 3.204 10.885 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -3.295 2.898 10.600 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -5.197 6.613 9.741 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -1.118 4.031 10.687 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -3.021 7.748 9.823 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.354 6.666 9.400 1.00 1.00 H new ATOM 405 N ALA A 29 -4.827 4.732 7.201 1.00 1.00 N ATOM 406 CA ALA A 29 -4.669 5.721 6.144 1.00 1.00 C ATOM 407 C ALA A 29 -5.151 5.156 4.817 1.00 1.00 C ATOM 408 O ALA A 29 -5.445 5.897 3.880 1.00 1.00 O ATOM 409 CB ALA A 29 -3.219 6.172 6.043 1.00 1.00 C ATOM 0 H ALA A 29 -3.952 4.335 7.542 1.00 1.00 H new ATOM 0 HA ALA A 29 -5.277 6.591 6.390 1.00 1.00 H new ATOM 0 HB1 ALA A 29 -3.122 6.911 5.247 1.00 1.00 H new ATOM 0 HB2 ALA A 29 -2.909 6.615 6.989 1.00 1.00 H new ATOM 0 HB3 ALA A 29 -2.586 5.313 5.820 1.00 1.00 H new ATOM 415 N ASN A 30 -5.236 3.828 4.757 1.00 1.00 N ATOM 416 CA ASN A 30 -5.689 3.129 3.563 1.00 1.00 C ATOM 417 C ASN A 30 -5.078 3.731 2.300 1.00 1.00 C ATOM 418 O ASN A 30 -5.790 4.171 1.398 1.00 1.00 O ATOM 419 CB ASN A 30 -7.217 3.151 3.483 1.00 1.00 C ATOM 420 CG ASN A 30 -7.866 4.027 4.540 1.00 1.00 C ATOM 421 OD1 ASN A 30 -7.855 5.254 4.439 1.00 1.00 O ATOM 422 ND2 ASN A 30 -8.438 3.397 5.558 1.00 1.00 N ATOM 0 H ASN A 30 -4.993 3.212 5.533 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.355 2.094 3.632 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -7.516 3.504 2.496 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -7.593 2.133 3.585 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -8.893 3.932 6.298 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -8.423 2.378 5.601 1.00 1.00 H new ATOM 429 N ARG A 31 -3.751 3.744 2.246 1.00 1.00 N ATOM 430 CA ARG A 31 -3.036 4.287 1.100 1.00 1.00 C ATOM 431 C ARG A 31 -1.537 4.053 1.239 1.00 1.00 C ATOM 432 O ARG A 31 -0.942 4.368 2.270 1.00 1.00 O ATOM 433 CB ARG A 31 -3.321 5.783 0.953 1.00 1.00 C ATOM 434 CG ARG A 31 -3.122 6.568 2.239 1.00 1.00 C ATOM 435 CD ARG A 31 -4.028 7.787 2.293 1.00 1.00 C ATOM 436 NE ARG A 31 -3.832 8.667 1.143 1.00 1.00 N ATOM 437 CZ ARG A 31 -2.767 9.448 0.980 1.00 1.00 C ATOM 438 NH1 ARG A 31 -1.801 9.462 1.890 1.00 1.00 N ATOM 439 NH2 ARG A 31 -2.668 10.217 -0.095 1.00 1.00 N ATOM 0 H ARG A 31 -3.148 3.383 2.985 1.00 1.00 H new ATOM 0 HA ARG A 31 -3.386 3.771 0.206 1.00 1.00 H new ATOM 0 HB2 ARG A 31 -2.670 6.194 0.181 1.00 1.00 H new ATOM 0 HB3 ARG A 31 -4.347 5.917 0.610 1.00 1.00 H new ATOM 0 HG2 ARG A 31 -3.325 5.924 3.095 1.00 1.00 H new ATOM 0 HG3 ARG A 31 -2.081 6.883 2.317 1.00 1.00 H new ATOM 0 HD2 ARG A 31 -5.068 7.464 2.329 1.00 1.00 H new ATOM 0 HD3 ARG A 31 -3.835 8.342 3.211 1.00 1.00 H new ATOM 0 HE ARG A 31 -4.554 8.684 0.423 1.00 1.00 H new ATOM 0 HH11 ARG A 31 -1.873 8.872 2.719 1.00 1.00 H new ATOM 0 HH12 ARG A 31 -0.987 10.062 1.760 1.00 1.00 H new ATOM 0 HH21 ARG A 31 -3.408 10.210 -0.797 1.00 1.00 H new ATOM 0 HH22 ARG A 31 -1.852 10.816 -0.220 1.00 1.00 H new ATOM 453 N CYS A 32 -0.931 3.495 0.197 1.00 1.00 N ATOM 454 CA CYS A 32 0.501 3.216 0.207 1.00 1.00 C ATOM 455 C CYS A 32 1.305 4.489 0.449 1.00 1.00 C ATOM 456 O CYS A 32 0.867 5.587 0.104 1.00 1.00 O ATOM 457 CB CYS A 32 0.929 2.573 -1.114 1.00 1.00 C ATOM 458 SG CYS A 32 2.539 1.721 -1.037 1.00 1.00 S ATOM 0 H CYS A 32 -1.408 3.227 -0.664 1.00 1.00 H new ATOM 0 HA CYS A 32 0.701 2.521 1.023 1.00 1.00 H new ATOM 0 HB2 CYS A 32 0.166 1.858 -1.422 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.974 3.344 -1.884 1.00 1.00 H new ATOM 463 N VAL A 33 2.484 4.333 1.041 1.00 1.00 N ATOM 464 CA VAL A 33 3.353 5.458 1.328 1.00 1.00 C ATOM 465 C VAL A 33 4.808 5.012 1.437 1.00 1.00 C ATOM 466 O VAL A 33 5.101 3.937 1.959 1.00 1.00 O ATOM 467 CB VAL A 33 2.949 6.177 2.631 1.00 1.00 C ATOM 468 CG1 VAL A 33 3.778 7.437 2.827 1.00 1.00 C ATOM 469 CG2 VAL A 33 1.463 6.507 2.626 1.00 1.00 C ATOM 0 H VAL A 33 2.858 3.430 1.332 1.00 1.00 H new ATOM 0 HA VAL A 33 3.246 6.155 0.496 1.00 1.00 H new ATOM 0 HB VAL A 33 3.145 5.505 3.466 1.00 1.00 H new ATOM 0 HG11 VAL A 33 3.478 7.930 3.752 1.00 1.00 H new ATOM 0 HG12 VAL A 33 4.834 7.173 2.883 1.00 1.00 H new ATOM 0 HG13 VAL A 33 3.617 8.113 1.987 1.00 1.00 H new ATOM 0 HG21 VAL A 33 1.200 7.014 3.554 1.00 1.00 H new ATOM 0 HG22 VAL A 33 1.238 7.158 1.781 1.00 1.00 H new ATOM 0 HG23 VAL A 33 0.886 5.586 2.539 1.00 1.00 H new ATOM 479 N GLY A 34 5.716 5.847 0.940 1.00 1.00 N ATOM 480 CA GLY A 34 7.129 5.521 0.992 1.00 1.00 C ATOM 481 C GLY A 34 7.737 5.766 2.349 1.00 1.00 C ATOM 482 O GLY A 34 7.180 6.484 3.179 1.00 1.00 O ATOM 0 H GLY A 34 5.498 6.742 0.503 1.00 1.00 H new ATOM 0 HA2 GLY A 34 7.265 4.474 0.722 1.00 1.00 H new ATOM 0 HA3 GLY A 34 7.661 6.114 0.248 1.00 1.00 H new ATOM 486 N VAL A 35 8.889 5.159 2.561 1.00 1.00 N ATOM 487 CA VAL A 35 9.612 5.286 3.811 1.00 1.00 C ATOM 488 C VAL A 35 10.043 6.728 4.057 1.00 1.00 C ATOM 489 O VAL A 35 10.386 7.054 5.213 1.00 1.00 O ATOM 490 CB VAL A 35 10.855 4.380 3.816 1.00 1.00 C ATOM 491 CG1 VAL A 35 10.465 2.936 4.087 1.00 1.00 C ATOM 492 CG2 VAL A 35 11.616 4.499 2.503 1.00 1.00 C ATOM 493 OXT VAL A 35 10.034 7.520 3.091 1.00 1.00 O ATOM 0 H VAL A 35 9.349 4.564 1.872 1.00 1.00 H new ATOM 0 HA VAL A 35 8.935 4.979 4.608 1.00 1.00 H new ATOM 0 HB VAL A 35 11.514 4.710 4.619 1.00 1.00 H new ATOM 0 HG11 VAL A 35 11.358 2.312 4.086 1.00 1.00 H new ATOM 0 HG12 VAL A 35 9.975 2.868 5.058 1.00 1.00 H new ATOM 0 HG13 VAL A 35 9.781 2.592 3.311 1.00 1.00 H new ATOM 0 HG21 VAL A 35 12.491 3.850 2.529 1.00 1.00 H new ATOM 0 HG22 VAL A 35 10.968 4.201 1.679 1.00 1.00 H new ATOM 0 HG23 VAL A 35 11.935 5.531 2.359 1.00 1.00 H new TER 503 VAL A 35