USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot 69:sc= 1.19 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 178:sc= 1.17 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.318 (180deg=-0.318) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0222 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.276 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -85:sc= -0.353! USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.0034) USER MOD Single : A 20 THR OG1 : rot -53:sc= 0.778 USER MOD Single : A 29 ASN : amide:sc= -1.61! K(o=-1.6!,f=-0.049) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.570 6.616 5.273 1.00 0.00 N ATOM 2 CA GLY A 1 2.979 7.685 4.486 1.00 0.00 C ATOM 3 C GLY A 1 3.581 7.808 3.093 1.00 0.00 C ATOM 4 O GLY A 1 3.396 8.822 2.424 1.00 0.00 O ATOM 0 H2 GLY A 1 3.118 6.584 6.209 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.907 7.512 4.397 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.107 8.630 5.015 1.00 0.00 H new ATOM 8 N LEU A 2 4.284 6.773 2.646 1.00 0.00 N ATOM 9 CA LEU A 2 4.900 6.780 1.322 1.00 0.00 C ATOM 10 C LEU A 2 4.384 5.614 0.483 1.00 0.00 C ATOM 11 O LEU A 2 4.527 4.451 0.864 1.00 0.00 O ATOM 12 CB LEU A 2 6.425 6.698 1.443 1.00 0.00 C ATOM 13 CG LEU A 2 7.086 7.851 2.203 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.577 7.600 2.354 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.839 9.172 1.491 1.00 0.00 C ATOM 0 H LEU A 2 4.442 5.918 3.180 1.00 0.00 H new ATOM 0 HA LEU A 2 4.633 7.714 0.827 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.683 5.763 1.939 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.850 6.655 0.440 1.00 0.00 H new ATOM 0 HG LEU A 2 6.641 7.908 3.197 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.032 8.429 2.896 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.736 6.674 2.906 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.034 7.517 1.368 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.316 9.979 2.046 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.257 9.127 0.485 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.767 9.358 1.431 1.00 0.00 H new ATOM 27 N PRO A 3 3.771 5.911 -0.673 1.00 0.00 N ATOM 28 CA PRO A 3 3.214 4.891 -1.579 1.00 0.00 C ATOM 29 C PRO A 3 4.282 4.145 -2.379 1.00 0.00 C ATOM 30 O PRO A 3 4.164 3.978 -3.590 1.00 0.00 O ATOM 31 CB PRO A 3 2.330 5.713 -2.514 1.00 0.00 C ATOM 32 CG PRO A 3 2.969 7.057 -2.555 1.00 0.00 C ATOM 33 CD PRO A 3 3.562 7.279 -1.191 1.00 0.00 C ATOM 0 HA PRO A 3 2.690 4.109 -1.030 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.282 5.267 -3.507 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.307 5.772 -2.142 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.738 7.099 -3.326 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.237 7.829 -2.792 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.499 7.833 -1.247 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.891 7.851 -0.551 1.00 0.00 H new ATOM 41 N VAL A 4 5.324 3.700 -1.698 1.00 0.00 N ATOM 42 CA VAL A 4 6.412 2.983 -2.349 1.00 0.00 C ATOM 43 C VAL A 4 6.375 1.488 -2.048 1.00 0.00 C ATOM 44 O VAL A 4 7.415 0.836 -1.935 1.00 0.00 O ATOM 45 CB VAL A 4 7.782 3.544 -1.938 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.040 4.881 -2.618 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.881 3.688 -0.425 1.00 0.00 C ATOM 0 H VAL A 4 5.442 3.822 -0.692 1.00 0.00 H new ATOM 0 HA VAL A 4 6.270 3.127 -3.420 1.00 0.00 H new ATOM 0 HB VAL A 4 8.546 2.837 -2.262 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.015 5.262 -2.314 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.023 4.748 -3.700 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.266 5.592 -2.328 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.860 4.087 -0.161 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.105 4.368 -0.073 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.748 2.712 0.043 1.00 0.00 H new ATOM 57 N CYS A 5 5.181 0.949 -1.923 1.00 0.00 N ATOM 58 CA CYS A 5 5.015 -0.473 -1.640 1.00 0.00 C ATOM 59 C CYS A 5 4.947 -1.270 -2.938 1.00 0.00 C ATOM 60 O CYS A 5 5.441 -2.391 -3.013 1.00 0.00 O ATOM 61 CB CYS A 5 3.763 -0.719 -0.797 1.00 0.00 C ATOM 62 SG CYS A 5 3.656 0.348 0.677 1.00 0.00 S ATOM 0 H CYS A 5 4.307 1.468 -2.012 1.00 0.00 H new ATOM 0 HA CYS A 5 5.881 -0.809 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.881 -0.559 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.746 -1.762 -0.482 1.00 0.00 H new ATOM 67 N GLY A 6 4.344 -0.672 -3.961 1.00 0.00 N ATOM 68 CA GLY A 6 4.226 -1.331 -5.249 1.00 0.00 C ATOM 69 C GLY A 6 3.073 -2.313 -5.296 1.00 0.00 C ATOM 70 O GLY A 6 3.111 -3.292 -6.039 1.00 0.00 O ATOM 0 H GLY A 6 3.934 0.261 -3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.091 -0.579 -6.027 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.155 -1.856 -5.471 1.00 0.00 H new ATOM 74 N GLU A 7 2.039 -2.035 -4.515 1.00 0.00 N ATOM 75 CA GLU A 7 0.856 -2.883 -4.472 1.00 0.00 C ATOM 76 C GLU A 7 -0.396 -2.029 -4.470 1.00 0.00 C ATOM 77 O GLU A 7 -0.366 -0.861 -4.070 1.00 0.00 O ATOM 78 CB GLU A 7 0.840 -3.765 -3.223 1.00 0.00 C ATOM 79 CG GLU A 7 1.970 -4.772 -3.143 1.00 0.00 C ATOM 80 CD GLU A 7 1.905 -5.585 -1.870 1.00 0.00 C ATOM 81 OE1 GLU A 7 0.954 -6.376 -1.704 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.787 -5.410 -1.015 1.00 0.00 O ATOM 0 H GLU A 7 1.996 -1.223 -3.899 1.00 0.00 H new ATOM 0 HA GLU A 7 0.883 -3.521 -5.356 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.880 -3.124 -2.342 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.109 -4.300 -3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.925 -5.439 -4.004 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.926 -4.251 -3.194 1.00 0.00 H new ATOM 89 N THR A 8 -1.496 -2.623 -4.889 1.00 0.00 N ATOM 90 CA THR A 8 -2.767 -1.935 -4.906 1.00 0.00 C ATOM 91 C THR A 8 -3.668 -2.504 -3.824 1.00 0.00 C ATOM 92 O THR A 8 -3.688 -3.712 -3.594 1.00 0.00 O ATOM 93 CB THR A 8 -3.472 -2.040 -6.268 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.559 -3.412 -6.681 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.739 -1.231 -7.328 1.00 0.00 C ATOM 0 H THR A 8 -1.532 -3.586 -5.223 1.00 0.00 H new ATOM 0 HA THR A 8 -2.569 -0.879 -4.720 1.00 0.00 H new ATOM 0 HB THR A 8 -4.477 -1.633 -6.156 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.011 -3.464 -7.549 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.260 -1.324 -8.281 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.710 -0.183 -7.030 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.721 -1.606 -7.433 1.00 0.00 H new ATOM 103 N CYS A 9 -4.411 -1.644 -3.159 1.00 0.00 N ATOM 104 CA CYS A 9 -5.296 -2.100 -2.098 1.00 0.00 C ATOM 105 C CYS A 9 -6.747 -2.032 -2.532 1.00 0.00 C ATOM 106 O CYS A 9 -7.638 -1.799 -1.722 1.00 0.00 O ATOM 107 CB CYS A 9 -5.102 -1.288 -0.818 1.00 0.00 C ATOM 108 SG CYS A 9 -5.742 -2.107 0.682 1.00 0.00 S ATOM 0 H CYS A 9 -4.424 -0.638 -3.328 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.037 -3.138 -1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.039 -1.087 -0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.597 -0.324 -0.933 1.00 0.00 H new ATOM 113 N THR A 10 -6.996 -2.266 -3.810 1.00 0.00 N ATOM 114 CA THR A 10 -8.358 -2.257 -4.301 1.00 0.00 C ATOM 115 C THR A 10 -9.067 -3.500 -3.777 1.00 0.00 C ATOM 116 O THR A 10 -10.278 -3.508 -3.571 1.00 0.00 O ATOM 117 CB THR A 10 -8.427 -2.185 -5.842 1.00 0.00 C ATOM 118 OG1 THR A 10 -9.788 -2.035 -6.266 1.00 0.00 O ATOM 119 CG2 THR A 10 -7.818 -3.419 -6.493 1.00 0.00 C ATOM 0 H THR A 10 -6.284 -2.461 -4.514 1.00 0.00 H new ATOM 0 HA THR A 10 -8.857 -1.359 -3.936 1.00 0.00 H new ATOM 0 HB THR A 10 -7.846 -1.319 -6.158 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.823 -1.989 -7.244 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.886 -3.330 -7.577 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.771 -3.505 -6.201 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.360 -4.307 -6.167 1.00 0.00 H new ATOM 127 N LEU A 11 -8.273 -4.540 -3.541 1.00 0.00 N ATOM 128 CA LEU A 11 -8.768 -5.796 -3.005 1.00 0.00 C ATOM 129 C LEU A 11 -8.904 -5.708 -1.487 1.00 0.00 C ATOM 130 O LEU A 11 -9.565 -6.540 -0.868 1.00 0.00 O ATOM 131 CB LEU A 11 -7.828 -6.945 -3.381 1.00 0.00 C ATOM 132 CG LEU A 11 -7.669 -7.192 -4.882 1.00 0.00 C ATOM 133 CD1 LEU A 11 -6.680 -8.319 -5.134 1.00 0.00 C ATOM 134 CD2 LEU A 11 -9.014 -7.512 -5.518 1.00 0.00 C ATOM 0 H LEU A 11 -7.268 -4.532 -3.717 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.750 -5.991 -3.436 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.845 -6.743 -2.956 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.194 -7.860 -2.915 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.281 -6.282 -5.340 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.579 -8.481 -6.207 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.710 -8.052 -4.714 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.041 -9.232 -4.661 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.880 -7.684 -6.586 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.432 -8.406 -5.056 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.696 -6.675 -5.369 1.00 0.00 H new ATOM 146 N GLY A 12 -8.263 -4.701 -0.892 1.00 0.00 N ATOM 147 CA GLY A 12 -8.316 -4.535 0.547 1.00 0.00 C ATOM 148 C GLY A 12 -7.225 -5.312 1.254 1.00 0.00 C ATOM 149 O GLY A 12 -7.459 -5.925 2.294 1.00 0.00 O ATOM 0 H GLY A 12 -7.709 -4.000 -1.384 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.223 -3.477 0.792 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.289 -4.863 0.913 1.00 0.00 H new ATOM 153 N THR A 13 -6.025 -5.277 0.686 1.00 0.00 N ATOM 154 CA THR A 13 -4.882 -5.969 1.257 1.00 0.00 C ATOM 155 C THR A 13 -3.594 -5.568 0.553 1.00 0.00 C ATOM 156 O THR A 13 -3.615 -5.077 -0.575 1.00 0.00 O ATOM 157 CB THR A 13 -5.042 -7.506 1.207 1.00 0.00 C ATOM 158 OG1 THR A 13 -3.854 -8.162 1.671 1.00 0.00 O ATOM 159 CG2 THR A 13 -5.377 -7.988 -0.200 1.00 0.00 C ATOM 0 H THR A 13 -5.821 -4.772 -0.176 1.00 0.00 H new ATOM 0 HA THR A 13 -4.831 -5.669 2.304 1.00 0.00 H new ATOM 0 HB THR A 13 -5.871 -7.763 1.867 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.980 -9.133 1.632 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.482 -9.073 -0.198 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.312 -7.534 -0.527 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.577 -7.703 -0.883 1.00 0.00 H new ATOM 167 N CYS A 14 -2.496 -5.809 1.244 1.00 0.00 N ATOM 168 CA CYS A 14 -1.148 -5.524 0.769 1.00 0.00 C ATOM 169 C CYS A 14 -0.178 -6.345 1.603 1.00 0.00 C ATOM 170 O CYS A 14 -0.326 -6.436 2.823 1.00 0.00 O ATOM 171 CB CYS A 14 -0.802 -4.033 0.883 1.00 0.00 C ATOM 172 SG CYS A 14 -1.560 -2.973 -0.394 1.00 0.00 S ATOM 0 H CYS A 14 -2.514 -6.220 2.177 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.080 -5.786 -0.287 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.114 -3.676 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.281 -3.921 0.833 1.00 0.00 H new ATOM 177 N TYR A 15 0.775 -6.973 0.948 1.00 0.00 N ATOM 178 CA TYR A 15 1.738 -7.827 1.634 1.00 0.00 C ATOM 179 C TYR A 15 3.052 -7.109 1.929 1.00 0.00 C ATOM 180 O TYR A 15 4.030 -7.743 2.331 1.00 0.00 O ATOM 181 CB TYR A 15 2.019 -9.082 0.803 1.00 0.00 C ATOM 182 CG TYR A 15 0.841 -10.030 0.691 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.348 -9.637 0.085 1.00 0.00 C ATOM 184 CD2 TYR A 15 0.923 -11.325 1.189 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.418 -10.505 -0.018 1.00 0.00 C ATOM 186 CE2 TYR A 15 -0.143 -12.198 1.088 1.00 0.00 C ATOM 187 CZ TYR A 15 -1.311 -11.783 0.485 1.00 0.00 C ATOM 188 OH TYR A 15 -2.375 -12.650 0.385 1.00 0.00 O ATOM 0 H TYR A 15 0.909 -6.912 -0.061 1.00 0.00 H new ATOM 0 HA TYR A 15 1.290 -8.102 2.589 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.324 -8.780 -0.199 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.860 -9.616 1.245 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.436 -8.636 -0.312 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.836 -11.654 1.663 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.334 -10.183 -0.491 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.062 -13.201 1.480 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.135 -13.511 0.788 1.00 0.00 H new ATOM 198 N THR A 16 3.092 -5.801 1.735 1.00 0.00 N ATOM 199 CA THR A 16 4.306 -5.057 1.991 1.00 0.00 C ATOM 200 C THR A 16 4.454 -4.704 3.466 1.00 0.00 C ATOM 201 O THR A 16 3.485 -4.698 4.228 1.00 0.00 O ATOM 202 CB THR A 16 4.399 -3.800 1.137 1.00 0.00 C ATOM 203 OG1 THR A 16 3.102 -3.452 0.641 1.00 0.00 O ATOM 204 CG2 THR A 16 5.359 -4.012 -0.023 1.00 0.00 C ATOM 0 H THR A 16 2.306 -5.241 1.405 1.00 0.00 H new ATOM 0 HA THR A 16 5.130 -5.714 1.713 1.00 0.00 H new ATOM 0 HB THR A 16 4.778 -2.986 1.755 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.918 -3.958 -0.178 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.412 -3.103 -0.622 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.350 -4.250 0.364 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.004 -4.835 -0.643 1.00 0.00 H new ATOM 212 N GLN A 17 5.685 -4.436 3.864 1.00 0.00 N ATOM 213 CA GLN A 17 5.997 -4.114 5.250 1.00 0.00 C ATOM 214 C GLN A 17 5.648 -2.675 5.602 1.00 0.00 C ATOM 215 O GLN A 17 6.030 -1.736 4.899 1.00 0.00 O ATOM 216 CB GLN A 17 7.476 -4.367 5.527 1.00 0.00 C ATOM 217 CG GLN A 17 7.885 -4.112 6.969 1.00 0.00 C ATOM 218 CD GLN A 17 9.375 -4.270 7.182 1.00 0.00 C ATOM 219 OE1 GLN A 17 10.177 -3.585 6.555 1.00 0.00 O ATOM 220 NE2 GLN A 17 9.757 -5.177 8.068 1.00 0.00 N ATOM 0 H GLN A 17 6.494 -4.435 3.242 1.00 0.00 H new ATOM 0 HA GLN A 17 5.386 -4.764 5.876 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.712 -5.400 5.270 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.072 -3.731 4.873 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.584 -3.104 7.256 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.352 -4.802 7.623 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.059 -5.726 8.569 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.750 -5.326 8.250 1.00 0.00 H new ATOM 229 N GLY A 18 4.939 -2.534 6.718 1.00 0.00 N ATOM 230 CA GLY A 18 4.530 -1.232 7.233 1.00 0.00 C ATOM 231 C GLY A 18 3.673 -0.438 6.267 1.00 0.00 C ATOM 232 O GLY A 18 3.546 0.779 6.398 1.00 0.00 O ATOM 0 H GLY A 18 4.632 -3.320 7.291 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.978 -1.375 8.162 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.420 -0.652 7.477 1.00 0.00 H new ATOM 236 N CYS A 19 3.088 -1.124 5.303 1.00 0.00 N ATOM 237 CA CYS A 19 2.248 -0.481 4.310 1.00 0.00 C ATOM 238 C CYS A 19 0.798 -0.430 4.769 1.00 0.00 C ATOM 239 O CYS A 19 0.258 -1.411 5.278 1.00 0.00 O ATOM 240 CB CYS A 19 2.404 -1.207 2.976 1.00 0.00 C ATOM 241 SG CYS A 19 4.037 -0.917 2.216 1.00 0.00 S ATOM 0 H CYS A 19 3.180 -2.133 5.186 1.00 0.00 H new ATOM 0 HA CYS A 19 2.566 0.553 4.179 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.262 -2.277 3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.623 -0.876 2.291 1.00 0.00 H new ATOM 246 N THR A 20 0.180 0.730 4.603 1.00 0.00 N ATOM 247 CA THR A 20 -1.197 0.929 5.012 1.00 0.00 C ATOM 248 C THR A 20 -2.105 1.025 3.800 1.00 0.00 C ATOM 249 O THR A 20 -1.729 1.613 2.782 1.00 0.00 O ATOM 250 CB THR A 20 -1.350 2.201 5.870 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.738 3.319 5.209 1.00 0.00 O ATOM 252 CG2 THR A 20 -0.718 2.009 7.241 1.00 0.00 C ATOM 0 H THR A 20 0.617 1.551 4.185 1.00 0.00 H new ATOM 0 HA THR A 20 -1.486 0.067 5.614 1.00 0.00 H new ATOM 0 HB THR A 20 -2.414 2.396 6.001 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.184 3.092 4.968 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.839 2.920 7.828 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.206 1.180 7.753 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.343 1.790 7.125 1.00 0.00 H new ATOM 260 N CYS A 21 -3.292 0.446 3.908 1.00 0.00 N ATOM 261 CA CYS A 21 -4.245 0.465 2.814 1.00 0.00 C ATOM 262 C CYS A 21 -4.658 1.894 2.493 1.00 0.00 C ATOM 263 O CYS A 21 -5.214 2.603 3.329 1.00 0.00 O ATOM 264 CB CYS A 21 -5.476 -0.373 3.151 1.00 0.00 C ATOM 265 SG CYS A 21 -6.612 -0.614 1.747 1.00 0.00 S ATOM 0 H CYS A 21 -3.616 -0.042 4.743 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.762 0.032 1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.151 -1.348 3.514 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.018 0.107 3.966 1.00 0.00 H new ATOM 270 N SER A 22 -4.371 2.304 1.275 1.00 0.00 N ATOM 271 CA SER A 22 -4.694 3.633 0.801 1.00 0.00 C ATOM 272 C SER A 22 -5.258 3.522 -0.604 1.00 0.00 C ATOM 273 O SER A 22 -4.590 3.904 -1.564 1.00 0.00 O ATOM 274 CB SER A 22 -3.441 4.509 0.797 1.00 0.00 C ATOM 275 OG SER A 22 -2.780 4.467 2.054 1.00 0.00 O ATOM 0 H SER A 22 -3.904 1.720 0.581 1.00 0.00 H new ATOM 0 HA SER A 22 -5.431 4.092 1.460 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.761 4.172 0.014 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.714 5.538 0.561 1.00 0.00 H new ATOM 0 HG SER A 22 -2.391 3.578 2.189 1.00 0.00 H new ATOM 281 N TRP A 23 -6.461 2.944 -0.704 1.00 0.00 N ATOM 282 CA TRP A 23 -7.133 2.710 -1.986 1.00 0.00 C ATOM 283 C TRP A 23 -6.847 3.817 -2.998 1.00 0.00 C ATOM 284 O TRP A 23 -6.984 5.004 -2.703 1.00 0.00 O ATOM 285 CB TRP A 23 -8.645 2.576 -1.785 1.00 0.00 C ATOM 286 CG TRP A 23 -9.371 2.117 -3.018 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.344 0.867 -3.571 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.211 2.910 -3.865 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.125 0.833 -4.701 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.668 2.075 -4.902 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.625 4.245 -3.844 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.518 2.532 -5.906 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.468 4.697 -4.842 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.907 3.843 -5.861 1.00 0.00 C ATOM 0 H TRP A 23 -6.996 2.625 0.104 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.733 1.778 -2.387 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.836 1.871 -0.976 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.049 3.538 -1.471 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.789 0.028 -3.177 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.276 0.017 -5.293 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.292 4.911 -3.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.858 1.875 -6.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.794 5.727 -4.836 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.565 4.227 -6.626 1.00 0.00 H new ATOM 305 N PRO A 24 -6.421 3.424 -4.205 1.00 0.00 N ATOM 306 CA PRO A 24 -6.253 2.026 -4.571 1.00 0.00 C ATOM 307 C PRO A 24 -4.825 1.495 -4.389 1.00 0.00 C ATOM 308 O PRO A 24 -4.439 0.536 -5.048 1.00 0.00 O ATOM 309 CB PRO A 24 -6.629 2.043 -6.053 1.00 0.00 C ATOM 310 CG PRO A 24 -6.309 3.429 -6.539 1.00 0.00 C ATOM 311 CD PRO A 24 -6.090 4.305 -5.325 1.00 0.00 C ATOM 0 HA PRO A 24 -6.852 1.368 -3.941 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.065 1.294 -6.608 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.686 1.814 -6.191 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.419 3.417 -7.167 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.125 3.818 -7.149 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -5.061 4.660 -5.266 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.731 5.187 -5.345 1.00 0.00 H new ATOM 319 N ILE A 25 -4.044 2.095 -3.498 1.00 0.00 N ATOM 320 CA ILE A 25 -2.667 1.646 -3.267 1.00 0.00 C ATOM 321 C ILE A 25 -2.397 1.412 -1.783 1.00 0.00 C ATOM 322 O ILE A 25 -3.320 1.255 -0.989 1.00 0.00 O ATOM 323 CB ILE A 25 -1.642 2.678 -3.805 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.669 3.961 -2.955 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.915 2.987 -5.273 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.895 5.116 -3.554 1.00 0.00 C ATOM 0 H ILE A 25 -4.333 2.888 -2.925 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.551 0.705 -3.805 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.644 2.246 -3.731 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.705 4.267 -2.812 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.263 3.739 -1.968 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.186 3.713 -5.634 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.835 2.071 -5.859 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.919 3.398 -5.378 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.964 5.981 -2.894 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.151 4.831 -3.671 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.314 5.368 -4.528 1.00 0.00 H new ATOM 338 N CYS A 26 -1.125 1.413 -1.422 1.00 0.00 N ATOM 339 CA CYS A 26 -0.698 1.232 -0.043 1.00 0.00 C ATOM 340 C CYS A 26 0.537 2.078 0.216 1.00 0.00 C ATOM 341 O CYS A 26 1.398 2.211 -0.657 1.00 0.00 O ATOM 342 CB CYS A 26 -0.417 -0.241 0.262 1.00 0.00 C ATOM 343 SG CYS A 26 -1.917 -1.226 0.569 1.00 0.00 S ATOM 0 H CYS A 26 -0.355 1.540 -2.079 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.502 1.554 0.618 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.129 -0.678 -0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.233 -0.304 1.135 1.00 0.00 H new ATOM 348 N LYS A 27 0.608 2.680 1.396 1.00 0.00 N ATOM 349 CA LYS A 27 1.733 3.540 1.734 1.00 0.00 C ATOM 350 C LYS A 27 2.373 3.138 3.052 1.00 0.00 C ATOM 351 O LYS A 27 1.681 2.967 4.055 1.00 0.00 O ATOM 352 CB LYS A 27 1.284 5.000 1.858 1.00 0.00 C ATOM 353 CG LYS A 27 0.411 5.496 0.721 1.00 0.00 C ATOM 354 CD LYS A 27 0.196 7.004 0.799 1.00 0.00 C ATOM 355 CE LYS A 27 -0.413 7.428 2.130 1.00 0.00 C ATOM 356 NZ LYS A 27 -1.818 6.962 2.284 1.00 0.00 N ATOM 0 H LYS A 27 -0.095 2.590 2.130 1.00 0.00 H new ATOM 0 HA LYS A 27 2.458 3.430 0.928 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.739 5.120 2.794 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.169 5.633 1.921 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.874 5.242 -0.232 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.553 4.988 0.752 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.149 7.513 0.658 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.457 7.319 -0.015 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.191 7.030 2.946 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.382 8.515 2.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.177 7.245 3.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.409 7.389 1.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.851 5.926 2.200 1.00 0.00 H new ATOM 370 N ARG A 28 3.693 3.059 3.069 1.00 0.00 N ATOM 371 CA ARG A 28 4.406 2.757 4.294 1.00 0.00 C ATOM 372 C ARG A 28 5.005 4.043 4.809 1.00 0.00 C ATOM 373 O ARG A 28 5.642 4.779 4.057 1.00 0.00 O ATOM 374 CB ARG A 28 5.493 1.696 4.109 1.00 0.00 C ATOM 375 CG ARG A 28 6.666 2.122 3.240 1.00 0.00 C ATOM 376 CD ARG A 28 7.827 1.149 3.381 1.00 0.00 C ATOM 377 NE ARG A 28 7.531 -0.151 2.780 1.00 0.00 N ATOM 378 CZ ARG A 28 7.631 -0.403 1.475 1.00 0.00 C ATOM 379 NH1 ARG A 28 8.114 0.521 0.655 1.00 0.00 N ATOM 380 NH2 ARG A 28 7.271 -1.587 0.996 1.00 0.00 N ATOM 0 H ARG A 28 4.288 3.199 2.252 1.00 0.00 H new ATOM 0 HA ARG A 28 3.701 2.336 5.011 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.872 1.411 5.090 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.040 0.806 3.671 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.352 2.172 2.197 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.989 3.124 3.524 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.714 1.573 2.909 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.061 1.015 4.437 1.00 0.00 H new ATOM 0 HE ARG A 28 7.231 -0.908 3.394 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.409 1.425 1.023 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.190 0.327 -0.344 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.917 -2.306 1.627 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.348 -1.778 -0.003 1.00 0.00 H new ATOM 394 N ASN A 29 4.752 4.329 6.072 1.00 0.00 N ATOM 395 CA ASN A 29 5.229 5.566 6.698 1.00 0.00 C ATOM 396 C ASN A 29 4.728 6.781 5.913 1.00 0.00 C ATOM 397 O ASN A 29 5.367 7.829 5.884 1.00 0.00 O ATOM 398 CB ASN A 29 6.763 5.590 6.785 1.00 0.00 C ATOM 399 CG ASN A 29 7.328 4.620 7.813 1.00 0.00 C ATOM 400 OD1 ASN A 29 8.536 4.419 7.888 1.00 0.00 O ATOM 401 ND2 ASN A 29 6.464 4.022 8.623 1.00 0.00 N ATOM 0 H ASN A 29 4.217 3.724 6.694 1.00 0.00 H new ATOM 0 HA ASN A 29 4.832 5.606 7.712 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.178 5.352 5.806 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.089 6.600 7.033 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.798 3.373 9.335 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.466 4.212 8.534 1.00 0.00 H new TER 408 ASN A 29