USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 29 GLN : amide:sc= 0.92 K(o=2,f=-8.9!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -157:sc= 1.1 (180deg=0) USER MOD Set 2.1: A 3 THR OG1 : rot 180:sc= 0.443 USER MOD Set 2.2: A 36 LYS NZ :NH3+ 167:sc= 0.487 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 7 THR OG1 : rot -6:sc= 0.43 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 6:sc= 1.03 USER MOD Single : A 25 MET CE :methyl -163:sc=-0.00177 (180deg=-0.656) USER MOD Single : A 27 SER OG : rot 106:sc= 1.15 USER MOD Single : A 32 THR OG1 : rot -6:sc= 0.974 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 3 -11.144 5.576 -1.603 1.00 0.00 N ATOM 21 CA THR A 3 -10.316 4.388 -1.250 1.00 0.00 C ATOM 22 C THR A 3 -10.355 3.334 -2.404 1.00 0.00 C ATOM 23 O THR A 3 -11.428 2.955 -2.883 1.00 0.00 O ATOM 24 CB THR A 3 -10.794 3.806 0.109 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.634 4.755 1.154 1.00 0.00 O ATOM 26 CG2 THR A 3 -9.987 2.606 0.592 1.00 0.00 C ATOM 0 HA THR A 3 -9.273 4.683 -1.132 1.00 0.00 H new ATOM 0 HB THR A 3 -11.830 3.527 -0.085 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.943 4.366 1.999 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.385 2.260 1.546 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.055 1.803 -0.142 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.944 2.896 0.717 1.00 0.00 H new ATOM 34 N GLY A 4 -9.169 2.873 -2.818 1.00 0.00 N ATOM 35 CA GLY A 4 -9.020 1.895 -3.917 1.00 0.00 C ATOM 36 C GLY A 4 -8.718 0.456 -3.451 1.00 0.00 C ATOM 37 O GLY A 4 -7.540 0.199 -3.186 1.00 0.00 O ATOM 0 H GLY A 4 -8.283 3.163 -2.405 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.936 1.888 -4.508 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.218 2.227 -4.576 1.00 0.00 H new ATOM 41 N PRO A 5 -9.681 -0.504 -3.369 1.00 0.00 N ATOM 42 CA PRO A 5 -9.386 -1.914 -2.952 1.00 0.00 C ATOM 43 C PRO A 5 -8.801 -2.812 -4.077 1.00 0.00 C ATOM 44 O PRO A 5 -9.436 -3.032 -5.113 1.00 0.00 O ATOM 45 CB PRO A 5 -10.787 -2.408 -2.480 1.00 0.00 C ATOM 46 CG PRO A 5 -11.791 -1.614 -3.344 1.00 0.00 C ATOM 47 CD PRO A 5 -11.133 -0.231 -3.481 1.00 0.00 C ATOM 0 HA PRO A 5 -8.605 -1.963 -2.193 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.899 -3.482 -2.628 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -10.938 -2.215 -1.418 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.943 -2.084 -4.316 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.768 -1.548 -2.865 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.378 0.233 -4.436 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.471 0.450 -2.700 1.00 0.00 H new ATOM 55 N GLN A 6 -7.604 -3.365 -3.838 1.00 0.00 N ATOM 56 CA GLN A 6 -6.944 -4.303 -4.796 1.00 0.00 C ATOM 57 C GLN A 6 -7.282 -5.802 -4.441 1.00 0.00 C ATOM 58 O GLN A 6 -8.402 -6.109 -4.019 1.00 0.00 O ATOM 59 CB GLN A 6 -5.431 -3.967 -4.835 1.00 0.00 C ATOM 60 CG GLN A 6 -5.072 -2.536 -5.295 1.00 0.00 C ATOM 61 CD GLN A 6 -3.572 -2.257 -5.358 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.710 -3.053 -4.995 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.203 -1.088 -5.821 1.00 0.00 N ATOM 0 H GLN A 6 -7.062 -3.187 -2.993 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.329 -4.175 -5.808 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.018 -4.123 -3.838 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.937 -4.677 -5.499 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.504 -2.364 -6.281 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.535 -1.821 -4.615 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.906 -0.415 -6.127 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.213 -0.851 -5.876 1.00 0.00 H new ATOM 72 N THR A 7 -6.377 -6.771 -4.654 1.00 0.00 N ATOM 73 CA THR A 7 -6.575 -8.185 -4.193 1.00 0.00 C ATOM 74 C THR A 7 -5.190 -8.801 -3.820 1.00 0.00 C ATOM 75 O THR A 7 -4.664 -9.674 -4.515 1.00 0.00 O ATOM 76 CB THR A 7 -7.374 -8.985 -5.257 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.607 -8.327 -5.549 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.769 -10.386 -4.804 1.00 0.00 C ATOM 0 H THR A 7 -5.495 -6.616 -5.142 1.00 0.00 H new ATOM 0 HA THR A 7 -7.181 -8.224 -3.288 1.00 0.00 H new ATOM 0 HB THR A 7 -6.704 -9.048 -6.114 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.725 -7.568 -4.941 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.324 -10.883 -5.600 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.872 -10.960 -4.574 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.394 -10.318 -3.914 1.00 0.00 H new ATOM 86 N THR A 8 -4.578 -8.294 -2.732 1.00 0.00 N ATOM 87 CA THR A 8 -3.153 -8.588 -2.405 1.00 0.00 C ATOM 88 C THR A 8 -2.829 -8.301 -0.902 1.00 0.00 C ATOM 89 O THR A 8 -3.059 -7.199 -0.393 1.00 0.00 O ATOM 90 CB THR A 8 -2.178 -7.891 -3.404 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.826 -8.155 -3.040 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.323 -6.387 -3.587 1.00 0.00 C ATOM 0 H THR A 8 -5.040 -7.680 -2.061 1.00 0.00 H new ATOM 0 HA THR A 8 -2.993 -9.658 -2.536 1.00 0.00 H new ATOM 0 HB THR A 8 -2.460 -8.330 -4.361 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.224 -7.714 -3.675 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.584 -6.035 -4.307 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.324 -6.160 -3.953 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.164 -5.887 -2.631 1.00 0.00 H new ATOM 100 N CYS A 9 -2.265 -9.306 -0.207 1.00 0.00 N ATOM 101 CA CYS A 9 -1.808 -9.183 1.195 1.00 0.00 C ATOM 102 C CYS A 9 -0.486 -8.391 1.408 1.00 0.00 C ATOM 103 O CYS A 9 -0.521 -7.308 2.005 1.00 0.00 O ATOM 104 CB CYS A 9 -1.780 -10.600 1.816 1.00 0.00 C ATOM 105 SG CYS A 9 -3.393 -10.943 2.542 1.00 0.00 S ATOM 0 H CYS A 9 -2.111 -10.234 -0.603 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.526 -8.554 1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.543 -11.342 1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.002 -10.664 2.576 1.00 0.00 H new ATOM 110 N GLN A 10 0.663 -8.919 0.952 1.00 0.00 N ATOM 111 CA GLN A 10 1.988 -8.261 1.137 1.00 0.00 C ATOM 112 C GLN A 10 2.298 -7.176 0.062 1.00 0.00 C ATOM 113 O GLN A 10 3.187 -7.315 -0.783 1.00 0.00 O ATOM 114 CB GLN A 10 3.080 -9.345 1.319 1.00 0.00 C ATOM 115 CG GLN A 10 3.319 -10.333 0.160 1.00 0.00 C ATOM 116 CD GLN A 10 4.476 -11.289 0.424 1.00 0.00 C ATOM 117 OE1 GLN A 10 5.635 -10.996 0.151 1.00 0.00 O ATOM 118 NE2 GLN A 10 4.218 -12.462 0.952 1.00 0.00 N ATOM 0 H GLN A 10 0.711 -9.805 0.448 1.00 0.00 H new ATOM 0 HA GLN A 10 1.968 -7.674 2.055 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.023 -8.838 1.525 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.829 -9.926 2.207 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.410 -10.910 -0.012 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.519 -9.772 -0.753 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.258 -12.717 1.183 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.978 -13.119 1.131 1.00 0.00 H new ATOM 127 N ALA A 11 1.543 -6.069 0.113 1.00 0.00 N ATOM 128 CA ALA A 11 1.499 -5.088 -0.996 1.00 0.00 C ATOM 129 C ALA A 11 2.356 -3.829 -0.724 1.00 0.00 C ATOM 130 O ALA A 11 1.849 -2.732 -0.462 1.00 0.00 O ATOM 131 CB ALA A 11 0.008 -4.804 -1.214 1.00 0.00 C ATOM 0 H ALA A 11 0.952 -5.825 0.908 1.00 0.00 H new ATOM 0 HA ALA A 11 1.952 -5.480 -1.907 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.111 -4.083 -2.023 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.504 -5.730 -1.475 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.422 -4.397 -0.299 1.00 0.00 H new ATOM 137 N ALA A 12 3.683 -3.993 -0.852 1.00 0.00 N ATOM 138 CA ALA A 12 4.654 -2.895 -0.630 1.00 0.00 C ATOM 139 C ALA A 12 4.584 -1.712 -1.637 1.00 0.00 C ATOM 140 O ALA A 12 4.640 -0.563 -1.205 1.00 0.00 O ATOM 141 CB ALA A 12 6.051 -3.530 -0.584 1.00 0.00 C ATOM 0 H ALA A 12 4.116 -4.880 -1.110 1.00 0.00 H new ATOM 0 HA ALA A 12 4.396 -2.412 0.312 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.798 -2.753 -0.422 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.096 -4.253 0.231 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.252 -4.035 -1.529 1.00 0.00 H new ATOM 147 N MET A 13 4.413 -1.977 -2.940 1.00 0.00 N ATOM 148 CA MET A 13 4.216 -0.920 -3.966 1.00 0.00 C ATOM 149 C MET A 13 2.859 -0.131 -3.853 1.00 0.00 C ATOM 150 O MET A 13 2.862 1.095 -3.983 1.00 0.00 O ATOM 151 CB MET A 13 4.345 -1.529 -5.386 1.00 0.00 C ATOM 152 CG MET A 13 5.695 -2.181 -5.722 1.00 0.00 C ATOM 153 SD MET A 13 5.887 -3.804 -4.962 1.00 0.00 S ATOM 154 CE MET A 13 4.956 -4.851 -6.096 1.00 0.00 C ATOM 0 H MET A 13 4.406 -2.923 -3.320 1.00 0.00 H new ATOM 0 HA MET A 13 5.002 -0.188 -3.779 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.562 -2.277 -5.511 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.153 -0.742 -6.115 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.789 -2.277 -6.804 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.502 -1.529 -5.388 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.990 -5.884 -5.749 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.920 -4.515 -6.134 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.395 -4.789 -7.092 1.00 0.00 H new ATOM 164 N CYS A 14 1.747 -0.833 -3.565 1.00 0.00 N ATOM 165 CA CYS A 14 0.462 -0.208 -3.158 1.00 0.00 C ATOM 166 C CYS A 14 0.557 0.748 -1.932 1.00 0.00 C ATOM 167 O CYS A 14 0.186 1.917 -2.039 1.00 0.00 O ATOM 168 CB CYS A 14 -0.485 -1.396 -2.885 1.00 0.00 C ATOM 169 SG CYS A 14 -2.120 -0.868 -2.357 1.00 0.00 S ATOM 0 H CYS A 14 1.708 -1.851 -3.606 1.00 0.00 H new ATOM 0 HA CYS A 14 0.104 0.452 -3.948 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.576 -1.999 -3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.048 -2.035 -2.118 1.00 0.00 H new ATOM 174 N GLU A 15 1.090 0.255 -0.806 1.00 0.00 N ATOM 175 CA GLU A 15 1.261 1.052 0.433 1.00 0.00 C ATOM 176 C GLU A 15 2.388 2.131 0.399 1.00 0.00 C ATOM 177 O GLU A 15 2.187 3.198 0.981 1.00 0.00 O ATOM 178 CB GLU A 15 1.426 0.065 1.621 1.00 0.00 C ATOM 179 CG GLU A 15 0.108 -0.678 1.942 1.00 0.00 C ATOM 180 CD GLU A 15 0.187 -1.705 3.051 1.00 0.00 C ATOM 181 OE1 GLU A 15 -0.454 -1.631 4.094 1.00 0.00 O ATOM 182 OE2 GLU A 15 0.969 -2.768 2.716 1.00 0.00 O ATOM 0 H GLU A 15 1.417 -0.707 -0.720 1.00 0.00 H new ATOM 0 HA GLU A 15 0.363 1.658 0.549 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.204 -0.661 1.384 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.759 0.612 2.503 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.648 0.060 2.209 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.238 -1.175 1.035 1.00 0.00 H new ATOM 190 N ALA A 16 3.516 1.912 -0.298 1.00 0.00 N ATOM 191 CA ALA A 16 4.511 2.983 -0.568 1.00 0.00 C ATOM 192 C ALA A 16 4.014 4.155 -1.469 1.00 0.00 C ATOM 193 O ALA A 16 4.244 5.312 -1.111 1.00 0.00 O ATOM 194 CB ALA A 16 5.769 2.322 -1.148 1.00 0.00 C ATOM 0 H ALA A 16 3.769 1.004 -0.688 1.00 0.00 H new ATOM 0 HA ALA A 16 4.718 3.474 0.383 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.518 3.086 -1.356 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.169 1.608 -0.429 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.514 1.802 -2.072 1.00 0.00 H new ATOM 200 N GLY A 17 3.291 3.875 -2.572 1.00 0.00 N ATOM 201 CA GLY A 17 2.495 4.910 -3.284 1.00 0.00 C ATOM 202 C GLY A 17 1.403 5.642 -2.472 1.00 0.00 C ATOM 203 O GLY A 17 1.304 6.869 -2.556 1.00 0.00 O ATOM 0 H GLY A 17 3.238 2.947 -2.992 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.185 5.658 -3.674 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.018 4.438 -4.143 1.00 0.00 H new ATOM 207 N CYS A 18 0.625 4.908 -1.664 1.00 0.00 N ATOM 208 CA CYS A 18 -0.312 5.509 -0.688 1.00 0.00 C ATOM 209 C CYS A 18 0.307 6.383 0.448 1.00 0.00 C ATOM 210 O CYS A 18 -0.278 7.413 0.784 1.00 0.00 O ATOM 211 CB CYS A 18 -1.195 4.385 -0.119 1.00 0.00 C ATOM 212 SG CYS A 18 -2.899 4.937 -0.168 1.00 0.00 S ATOM 0 H CYS A 18 0.623 3.888 -1.663 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.892 6.244 -1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.073 3.473 -0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.900 4.150 0.904 1.00 0.00 H new ATOM 217 N LYS A 19 1.473 6.014 1.002 1.00 0.00 N ATOM 218 CA LYS A 19 2.289 6.908 1.864 1.00 0.00 C ATOM 219 C LYS A 19 3.019 8.085 1.140 1.00 0.00 C ATOM 220 O LYS A 19 3.155 9.149 1.747 1.00 0.00 O ATOM 221 CB LYS A 19 3.259 5.981 2.632 1.00 0.00 C ATOM 222 CG LYS A 19 4.042 6.612 3.797 1.00 0.00 C ATOM 223 CD LYS A 19 3.125 7.066 4.943 1.00 0.00 C ATOM 224 CE LYS A 19 3.913 7.585 6.148 1.00 0.00 C ATOM 225 NZ LYS A 19 2.976 7.986 7.215 1.00 0.00 N ATOM 0 H LYS A 19 1.883 5.090 0.870 1.00 0.00 H new ATOM 0 HA LYS A 19 1.623 7.455 2.531 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.687 5.139 3.023 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.977 5.575 1.920 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.765 5.890 4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.609 7.467 3.429 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.458 7.850 4.583 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.497 6.232 5.255 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.588 6.812 6.514 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.530 8.434 5.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.512 8.339 8.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.349 8.737 6.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.405 7.165 7.502 1.00 0.00 H new ATOM 238 N GLY A 20 3.426 7.933 -0.134 1.00 0.00 N ATOM 239 CA GLY A 20 3.757 9.084 -1.018 1.00 0.00 C ATOM 240 C GLY A 20 2.666 10.164 -1.220 1.00 0.00 C ATOM 241 O GLY A 20 2.964 11.353 -1.106 1.00 0.00 O ATOM 0 H GLY A 20 3.536 7.024 -0.583 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.645 9.573 -0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.026 8.690 -1.998 1.00 0.00 H new ATOM 245 N LEU A 21 1.413 9.755 -1.460 1.00 0.00 N ATOM 246 CA LEU A 21 0.223 10.622 -1.229 1.00 0.00 C ATOM 247 C LEU A 21 0.014 11.082 0.271 1.00 0.00 C ATOM 248 O LEU A 21 -0.272 12.258 0.510 1.00 0.00 O ATOM 249 CB LEU A 21 -1.033 9.852 -1.720 1.00 0.00 C ATOM 250 CG LEU A 21 -1.151 9.610 -3.242 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.295 8.615 -3.505 1.00 0.00 C ATOM 252 CD2 LEU A 21 -1.415 10.902 -4.021 1.00 0.00 C ATOM 0 H LEU A 21 1.184 8.827 -1.816 1.00 0.00 H new ATOM 0 HA LEU A 21 0.390 11.543 -1.787 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.055 8.884 -1.219 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.917 10.400 -1.394 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.198 9.209 -3.588 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.385 8.439 -4.577 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.082 7.673 -2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.230 9.027 -3.125 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.489 10.677 -5.085 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.348 11.349 -3.679 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.595 11.601 -3.855 1.00 0.00 H new ATOM 264 N GLY A 22 0.157 10.161 1.233 1.00 0.00 N ATOM 265 CA GLY A 22 0.190 10.467 2.678 1.00 0.00 C ATOM 266 C GLY A 22 -1.086 10.212 3.498 1.00 0.00 C ATOM 267 O GLY A 22 -1.300 10.938 4.469 1.00 0.00 O ATOM 0 H GLY A 22 0.255 9.166 1.031 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.996 9.885 3.125 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.455 11.518 2.791 1.00 0.00 H new ATOM 271 N LYS A 23 -1.927 9.227 3.124 1.00 0.00 N ATOM 272 CA LYS A 23 -3.332 9.177 3.607 1.00 0.00 C ATOM 273 C LYS A 23 -3.593 7.962 4.559 1.00 0.00 C ATOM 274 O LYS A 23 -3.823 8.179 5.751 1.00 0.00 O ATOM 275 CB LYS A 23 -4.379 9.246 2.467 1.00 0.00 C ATOM 276 CG LYS A 23 -4.165 10.154 1.246 1.00 0.00 C ATOM 277 CD LYS A 23 -3.805 11.609 1.542 1.00 0.00 C ATOM 278 CE LYS A 23 -3.893 12.491 0.291 1.00 0.00 C ATOM 279 NZ LYS A 23 -3.285 13.806 0.574 1.00 0.00 N ATOM 0 H LYS A 23 -1.668 8.464 2.499 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.466 10.085 4.196 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.508 8.231 2.091 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.325 9.540 2.921 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.373 9.723 0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.075 10.141 0.646 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.475 11.999 2.308 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.795 11.657 1.948 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.379 12.012 -0.542 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.934 12.616 -0.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.344 14.405 -0.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.795 14.263 1.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.287 13.678 0.838 1.00 0.00 H new ATOM 292 N SER A 24 -3.610 6.709 4.059 1.00 0.00 N ATOM 293 CA SER A 24 -3.819 5.498 4.899 1.00 0.00 C ATOM 294 C SER A 24 -3.483 4.201 4.089 1.00 0.00 C ATOM 295 O SER A 24 -3.885 4.037 2.929 1.00 0.00 O ATOM 296 CB SER A 24 -5.257 5.387 5.471 1.00 0.00 C ATOM 297 OG SER A 24 -5.515 6.415 6.426 1.00 0.00 O ATOM 0 H SER A 24 -3.481 6.502 3.069 1.00 0.00 H new ATOM 0 HA SER A 24 -3.140 5.601 5.746 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.980 5.453 4.658 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.391 4.411 5.938 1.00 0.00 H new ATOM 0 HG SER A 24 -4.757 7.036 6.451 1.00 0.00 H new ATOM 303 N MET A 25 -2.756 3.292 4.745 1.00 0.00 N ATOM 304 CA MET A 25 -2.208 2.064 4.122 1.00 0.00 C ATOM 305 C MET A 25 -2.880 0.806 4.765 1.00 0.00 C ATOM 306 O MET A 25 -2.628 0.490 5.932 1.00 0.00 O ATOM 307 CB MET A 25 -0.686 2.029 4.427 1.00 0.00 C ATOM 308 CG MET A 25 0.172 3.102 3.758 1.00 0.00 C ATOM 309 SD MET A 25 1.909 2.852 4.189 1.00 0.00 S ATOM 310 CE MET A 25 1.960 3.401 5.906 1.00 0.00 C ATOM 0 H MET A 25 -2.524 3.381 5.734 1.00 0.00 H new ATOM 0 HA MET A 25 -2.397 2.062 3.049 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.553 2.110 5.506 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.302 1.053 4.131 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.046 3.059 2.676 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.153 4.092 4.078 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.994 3.587 6.198 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.382 4.319 6.012 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.535 2.629 6.548 1.00 0.00 H new ATOM 320 N GLU A 26 -3.737 0.109 4.007 1.00 0.00 N ATOM 321 CA GLU A 26 -4.547 -1.013 4.557 1.00 0.00 C ATOM 322 C GLU A 26 -4.462 -2.280 3.647 1.00 0.00 C ATOM 323 O GLU A 26 -5.411 -2.603 2.923 1.00 0.00 O ATOM 324 CB GLU A 26 -6.010 -0.522 4.746 1.00 0.00 C ATOM 325 CG GLU A 26 -6.263 0.450 5.912 1.00 0.00 C ATOM 326 CD GLU A 26 -6.128 -0.151 7.300 1.00 0.00 C ATOM 327 OE1 GLU A 26 -5.189 0.072 8.056 1.00 0.00 O ATOM 328 OE2 GLU A 26 -7.175 -0.963 7.619 1.00 0.00 O ATOM 0 H GLU A 26 -3.895 0.292 3.016 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.147 -1.314 5.525 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.329 -0.038 3.823 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.648 -1.395 4.885 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.566 1.284 5.826 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.267 0.862 5.809 1.00 0.00 H new ATOM 336 N SER A 27 -3.340 -3.025 3.722 1.00 0.00 N ATOM 337 CA SER A 27 -3.208 -4.341 3.040 1.00 0.00 C ATOM 338 C SER A 27 -3.451 -5.584 3.934 1.00 0.00 C ATOM 339 O SER A 27 -3.277 -5.564 5.155 1.00 0.00 O ATOM 340 CB SER A 27 -1.908 -4.435 2.203 1.00 0.00 C ATOM 341 OG SER A 27 -0.770 -4.894 2.937 1.00 0.00 O ATOM 0 H SER A 27 -2.511 -2.744 4.245 1.00 0.00 H new ATOM 0 HA SER A 27 -4.045 -4.372 2.343 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.079 -5.107 1.362 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.686 -3.453 1.786 1.00 0.00 H new ATOM 0 HG SER A 27 -0.563 -5.816 2.677 1.00 0.00 H new ATOM 347 N CYS A 28 -3.885 -6.673 3.273 1.00 0.00 N ATOM 348 CA CYS A 28 -4.314 -7.940 3.924 1.00 0.00 C ATOM 349 C CYS A 28 -5.573 -7.909 4.846 1.00 0.00 C ATOM 350 O CYS A 28 -5.780 -8.815 5.656 1.00 0.00 O ATOM 351 CB CYS A 28 -3.100 -8.638 4.551 1.00 0.00 C ATOM 352 SG CYS A 28 -3.286 -10.426 4.475 1.00 0.00 S ATOM 0 H CYS A 28 -3.951 -6.705 2.256 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.710 -8.545 3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.192 -8.339 4.028 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.988 -8.323 5.588 1.00 0.00 H new ATOM 357 N GLN A 29 -6.457 -6.923 4.641 1.00 0.00 N ATOM 358 CA GLN A 29 -7.748 -6.804 5.376 1.00 0.00 C ATOM 359 C GLN A 29 -8.751 -7.967 5.087 1.00 0.00 C ATOM 360 O GLN A 29 -9.301 -8.547 6.025 1.00 0.00 O ATOM 361 CB GLN A 29 -8.288 -5.388 5.068 1.00 0.00 C ATOM 362 CG GLN A 29 -9.346 -4.831 6.041 1.00 0.00 C ATOM 363 CD GLN A 29 -10.752 -5.394 5.911 1.00 0.00 C ATOM 364 OE1 GLN A 29 -11.449 -5.180 4.926 1.00 0.00 O ATOM 365 NE2 GLN A 29 -11.236 -6.126 6.884 1.00 0.00 N ATOM 0 H GLN A 29 -6.307 -6.177 3.961 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.595 -6.916 6.449 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.445 -4.698 5.049 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.716 -5.396 4.066 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.000 -5.009 7.059 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.398 -3.751 5.906 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.669 -6.314 7.711 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.179 -6.508 6.814 1.00 0.00 H new ATOM 374 N GLY A 30 -8.917 -8.329 3.807 1.00 0.00 N ATOM 375 CA GLY A 30 -9.446 -9.661 3.426 1.00 0.00 C ATOM 376 C GLY A 30 -8.887 -10.140 2.077 1.00 0.00 C ATOM 377 O GLY A 30 -9.644 -10.269 1.116 1.00 0.00 O ATOM 0 H GLY A 30 -8.696 -7.725 3.015 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.194 -10.386 4.200 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.534 -9.617 3.372 1.00 0.00 H new ATOM 381 N ASP A 31 -7.552 -10.336 2.002 1.00 0.00 N ATOM 382 CA ASP A 31 -6.797 -10.416 0.710 1.00 0.00 C ATOM 383 C ASP A 31 -7.081 -9.201 -0.239 1.00 0.00 C ATOM 384 O ASP A 31 -7.814 -9.311 -1.225 1.00 0.00 O ATOM 385 CB ASP A 31 -6.966 -11.783 0.010 1.00 0.00 C ATOM 386 CG ASP A 31 -6.309 -12.943 0.742 1.00 0.00 C ATOM 387 OD1 ASP A 31 -5.096 -13.052 0.890 1.00 0.00 O ATOM 388 OD2 ASP A 31 -7.214 -13.842 1.217 1.00 0.00 O ATOM 0 H ASP A 31 -6.960 -10.444 2.826 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.741 -10.341 0.971 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.030 -11.993 -0.100 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.548 -11.718 -0.995 1.00 0.00 H new ATOM 394 N THR A 32 -6.606 -8.011 0.147 1.00 0.00 N ATOM 395 CA THR A 32 -7.055 -6.715 -0.444 1.00 0.00 C ATOM 396 C THR A 32 -6.079 -5.609 0.056 1.00 0.00 C ATOM 397 O THR A 32 -5.867 -5.475 1.265 1.00 0.00 O ATOM 398 CB THR A 32 -8.531 -6.389 -0.050 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.423 -7.369 -0.575 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.057 -5.064 -0.586 1.00 0.00 C ATOM 0 H THR A 32 -5.900 -7.904 0.876 1.00 0.00 H new ATOM 0 HA THR A 32 -7.035 -6.772 -1.532 1.00 0.00 H new ATOM 0 HB THR A 32 -8.502 -6.360 1.039 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.927 -7.989 -1.149 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.088 -4.924 -0.262 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.443 -4.248 -0.205 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.017 -5.071 -1.675 1.00 0.00 H new ATOM 408 N CYS A 33 -5.546 -4.801 -0.875 1.00 0.00 N ATOM 409 CA CYS A 33 -4.856 -3.537 -0.524 1.00 0.00 C ATOM 410 C CYS A 33 -5.791 -2.335 -0.778 1.00 0.00 C ATOM 411 O CYS A 33 -5.970 -1.892 -1.915 1.00 0.00 O ATOM 412 CB CYS A 33 -3.520 -3.441 -1.271 1.00 0.00 C ATOM 413 SG CYS A 33 -2.648 -1.948 -0.751 1.00 0.00 S ATOM 0 H CYS A 33 -5.577 -4.995 -1.876 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.617 -3.523 0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.911 -4.321 -1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.693 -3.418 -2.347 1.00 0.00 H new ATOM 418 N LYS A 34 -6.377 -1.822 0.307 1.00 0.00 N ATOM 419 CA LYS A 34 -7.112 -0.539 0.298 1.00 0.00 C ATOM 420 C LYS A 34 -6.122 0.651 0.465 1.00 0.00 C ATOM 421 O LYS A 34 -5.652 0.955 1.568 1.00 0.00 O ATOM 422 CB LYS A 34 -8.184 -0.553 1.424 1.00 0.00 C ATOM 423 CG LYS A 34 -9.507 -1.199 0.977 1.00 0.00 C ATOM 424 CD LYS A 34 -10.591 -1.208 2.064 1.00 0.00 C ATOM 425 CE LYS A 34 -10.433 -2.281 3.149 1.00 0.00 C ATOM 426 NZ LYS A 34 -10.719 -3.639 2.636 1.00 0.00 N ATOM 0 H LYS A 34 -6.360 -2.278 1.219 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.618 -0.411 -0.659 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.793 -1.094 2.285 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.376 0.469 1.750 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.885 -0.665 0.105 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.312 -2.224 0.663 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.606 -0.230 2.545 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.560 -1.342 1.584 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -9.417 -2.250 3.544 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.104 -2.059 3.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -10.984 -4.260 3.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.503 -3.594 1.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -9.872 -4.018 2.166 1.00 0.00 H new ATOM 439 N CYS A 35 -5.834 1.329 -0.652 1.00 0.00 N ATOM 440 CA CYS A 35 -5.147 2.633 -0.626 1.00 0.00 C ATOM 441 C CYS A 35 -6.175 3.791 -0.548 1.00 0.00 C ATOM 442 O CYS A 35 -6.961 4.000 -1.477 1.00 0.00 O ATOM 443 CB CYS A 35 -4.285 2.762 -1.898 1.00 0.00 C ATOM 444 SG CYS A 35 -3.597 4.433 -1.975 1.00 0.00 S ATOM 0 H CYS A 35 -6.065 0.998 -1.589 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.511 2.693 0.257 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.482 2.024 -1.885 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.888 2.562 -2.784 1.00 0.00 H new ATOM 449 N LYS A 36 -6.123 4.585 0.527 1.00 0.00 N ATOM 450 CA LYS A 36 -6.867 5.871 0.596 1.00 0.00 C ATOM 451 C LYS A 36 -6.192 6.944 -0.308 1.00 0.00 C ATOM 452 O LYS A 36 -5.029 7.303 -0.106 1.00 0.00 O ATOM 453 CB LYS A 36 -6.922 6.235 2.086 1.00 0.00 C ATOM 454 CG LYS A 36 -7.664 7.514 2.495 1.00 0.00 C ATOM 455 CD LYS A 36 -9.194 7.430 2.513 1.00 0.00 C ATOM 456 CE LYS A 36 -9.878 7.831 1.203 1.00 0.00 C ATOM 457 NZ LYS A 36 -11.331 7.590 1.327 1.00 0.00 N ATOM 0 H LYS A 36 -5.579 4.371 1.363 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.883 5.801 0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.381 5.400 2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.897 6.316 2.447 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.325 7.804 3.489 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.372 8.313 1.813 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.484 6.409 2.759 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.569 8.070 3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.688 8.882 0.985 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.470 7.254 0.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.828 8.056 0.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.517 6.567 1.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.671 7.977 2.230 1.00 0.00 H new ATOM 470 N ALA A 37 -6.923 7.408 -1.328 1.00 0.00 N ATOM 471 CA ALA A 37 -6.405 8.386 -2.304 1.00 0.00 C ATOM 472 C ALA A 37 -7.454 9.481 -2.513 1.00 0.00 C ATOM 473 O ALA A 37 -7.244 10.668 -2.269 1.00 0.00 O ATOM 474 CB ALA A 37 -6.105 7.644 -3.609 1.00 0.00 C ATOM 0 H ALA A 37 -7.886 7.121 -1.504 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.489 8.857 -1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.720 8.347 -4.347 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.361 6.869 -3.424 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.020 7.187 -3.986 1.00 0.00 H new