USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 240 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 20 THR OG1 : rot -17:sc= -1.75! USER MOD Set 1.2: A 27 LYS NZ :NH3+ 154:sc= -2.24! (180deg=-2.66!) USER MOD Set 1.3: A 29 ASN : amide:sc= -5.35! C(o=-9.3!,f=-30!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -2.07! C(o=-4!,f=-21!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -139:sc= -1.89! (180deg=-3.36!) USER MOD Single : A 1 GLY N :NH3+ -115:sc= -1.82! (180deg=-6.54!) USER MOD Single : A 2 SER OG : rot 96:sc= 0.973 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 151:sc= 0.257! (180deg=-1.09!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= -0.0539 (180deg=-0.32) USER MOD Single : A 23 ASN : amide:sc= -4.69! C(o=-4.7!,f=-4.9!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= -0.556! (180deg=-0.556!) USER MOD Single : A 33 LYS NZ :NH3+ -132:sc= -3.03! (180deg=-10.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.598 11.968 -5.377 1.00 0.78 N ATOM 2 CA GLY A 1 -0.593 10.900 -5.648 1.00 0.68 C ATOM 3 C GLY A 1 0.729 11.290 -5.003 1.00 0.57 C ATOM 4 O GLY A 1 1.352 12.272 -5.401 1.00 0.91 O ATOM 0 H1 GLY A 1 -2.358 11.586 -4.779 1.00 0.78 H new ATOM 0 H2 GLY A 1 -1.138 12.762 -4.887 1.00 0.78 H new ATOM 0 H3 GLY A 1 -2.000 12.302 -6.276 1.00 0.78 H new ATOM 0 HA2 GLY A 1 -0.940 9.947 -5.249 1.00 0.68 H new ATOM 0 HA3 GLY A 1 -0.464 10.768 -6.722 1.00 0.68 H new ATOM 10 N SER A 2 1.142 10.525 -3.997 1.00 0.54 N ATOM 11 CA SER A 2 2.387 10.816 -3.291 1.00 0.51 C ATOM 12 C SER A 2 3.319 9.600 -3.292 1.00 0.39 C ATOM 13 O SER A 2 2.863 8.452 -3.261 1.00 0.52 O ATOM 14 CB SER A 2 2.071 11.238 -1.853 1.00 0.58 C ATOM 15 OG SER A 2 1.401 12.497 -1.874 1.00 1.03 O ATOM 0 H SER A 2 0.639 9.706 -3.654 1.00 0.54 H new ATOM 0 HA SER A 2 2.898 11.629 -3.807 1.00 0.51 H new ATOM 0 HB2 SER A 2 1.446 10.487 -1.369 1.00 0.58 H new ATOM 0 HB3 SER A 2 2.990 11.311 -1.272 1.00 0.58 H new ATOM 0 HG SER A 2 0.432 12.353 -1.838 1.00 1.03 H new ATOM 21 N VAL A 3 4.625 9.869 -3.333 1.00 0.34 N ATOM 22 CA VAL A 3 5.638 8.813 -3.345 1.00 0.33 C ATOM 23 C VAL A 3 5.267 7.658 -2.412 1.00 0.28 C ATOM 24 O VAL A 3 5.476 6.490 -2.747 1.00 0.28 O ATOM 25 CB VAL A 3 6.992 9.400 -2.937 1.00 0.45 C ATOM 26 CG1 VAL A 3 7.573 10.196 -4.108 1.00 0.66 C ATOM 27 CG2 VAL A 3 6.824 10.333 -1.729 1.00 0.60 C ATOM 0 H VAL A 3 5.007 10.814 -3.359 1.00 0.34 H new ATOM 0 HA VAL A 3 5.696 8.412 -4.357 1.00 0.33 H new ATOM 0 HB VAL A 3 7.664 8.585 -2.669 1.00 0.45 H new ATOM 0 HG11 VAL A 3 8.537 10.615 -3.820 1.00 0.66 H new ATOM 0 HG12 VAL A 3 7.705 9.537 -4.966 1.00 0.66 H new ATOM 0 HG13 VAL A 3 6.891 11.004 -4.373 1.00 0.66 H new ATOM 0 HG21 VAL A 3 7.794 10.744 -1.449 1.00 0.60 H new ATOM 0 HG22 VAL A 3 6.147 11.147 -1.989 1.00 0.60 H new ATOM 0 HG23 VAL A 3 6.412 9.772 -0.890 1.00 0.60 H new ATOM 37 N GLY A 4 4.706 7.988 -1.249 1.00 0.29 N ATOM 38 CA GLY A 4 4.297 6.967 -0.278 1.00 0.30 C ATOM 39 C GLY A 4 3.787 5.716 -0.979 1.00 0.25 C ATOM 40 O GLY A 4 4.086 4.598 -0.569 1.00 0.28 O ATOM 0 H GLY A 4 4.524 8.948 -0.955 1.00 0.29 H new ATOM 0 HA2 GLY A 4 5.141 6.710 0.362 1.00 0.30 H new ATOM 0 HA3 GLY A 4 3.517 7.368 0.369 1.00 0.30 H new ATOM 44 N CYS A 5 3.017 5.914 -2.048 1.00 0.26 N ATOM 45 CA CYS A 5 2.470 4.796 -2.805 1.00 0.26 C ATOM 46 C CYS A 5 3.572 3.849 -3.271 1.00 0.26 C ATOM 47 O CYS A 5 3.323 2.667 -3.490 1.00 0.32 O ATOM 48 CB CYS A 5 1.698 5.313 -4.021 1.00 0.31 C ATOM 49 SG CYS A 5 0.496 6.569 -3.506 1.00 0.27 S ATOM 0 H CYS A 5 2.761 6.834 -2.406 1.00 0.26 H new ATOM 0 HA CYS A 5 1.797 4.246 -2.147 1.00 0.26 H new ATOM 0 HB2 CYS A 5 2.391 5.737 -4.748 1.00 0.31 H new ATOM 0 HB3 CYS A 5 1.185 4.487 -4.514 1.00 0.31 H new ATOM 54 N ALA A 6 4.787 4.367 -3.404 1.00 0.26 N ATOM 55 CA ALA A 6 5.919 3.544 -3.819 1.00 0.28 C ATOM 56 C ALA A 6 6.527 2.882 -2.589 1.00 0.26 C ATOM 57 O ALA A 6 6.778 1.673 -2.566 1.00 0.29 O ATOM 58 CB ALA A 6 6.967 4.406 -4.531 1.00 0.34 C ATOM 0 H ALA A 6 5.014 5.346 -3.232 1.00 0.26 H new ATOM 0 HA ALA A 6 5.578 2.777 -4.514 1.00 0.28 H new ATOM 0 HB1 ALA A 6 7.806 3.781 -4.836 1.00 0.34 H new ATOM 0 HB2 ALA A 6 6.521 4.868 -5.411 1.00 0.34 H new ATOM 0 HB3 ALA A 6 7.321 5.183 -3.853 1.00 0.34 H new ATOM 64 N GLU A 7 6.729 3.683 -1.553 1.00 0.26 N ATOM 65 CA GLU A 7 7.276 3.172 -0.300 1.00 0.26 C ATOM 66 C GLU A 7 6.285 2.202 0.343 1.00 0.26 C ATOM 67 O GLU A 7 6.673 1.184 0.917 1.00 0.33 O ATOM 68 CB GLU A 7 7.556 4.326 0.667 1.00 0.28 C ATOM 69 CG GLU A 7 8.621 5.255 0.073 1.00 0.35 C ATOM 70 CD GLU A 7 7.965 6.310 -0.810 1.00 0.46 C ATOM 71 OE1 GLU A 7 7.335 7.201 -0.268 1.00 0.71 O ATOM 72 OE2 GLU A 7 8.103 6.208 -2.014 1.00 0.59 O ATOM 0 H GLU A 7 6.525 4.682 -1.552 1.00 0.26 H new ATOM 0 HA GLU A 7 8.209 2.651 -0.515 1.00 0.26 H new ATOM 0 HB2 GLU A 7 6.639 4.884 0.857 1.00 0.28 H new ATOM 0 HB3 GLU A 7 7.896 3.935 1.626 1.00 0.28 H new ATOM 0 HG2 GLU A 7 9.181 5.738 0.874 1.00 0.35 H new ATOM 0 HG3 GLU A 7 9.336 4.675 -0.511 1.00 0.35 H new ATOM 79 N CYS A 8 5.001 2.542 0.241 1.00 0.24 N ATOM 80 CA CYS A 8 3.934 1.723 0.814 1.00 0.26 C ATOM 81 C CYS A 8 4.142 0.234 0.526 1.00 0.28 C ATOM 82 O CYS A 8 4.275 -0.565 1.453 1.00 0.32 O ATOM 83 CB CYS A 8 2.575 2.186 0.292 1.00 0.29 C ATOM 84 SG CYS A 8 1.608 2.791 1.690 1.00 0.39 S ATOM 0 H CYS A 8 4.674 3.383 -0.235 1.00 0.24 H new ATOM 0 HA CYS A 8 3.962 1.851 1.896 1.00 0.26 H new ATOM 0 HB2 CYS A 8 2.702 2.973 -0.451 1.00 0.29 H new ATOM 0 HB3 CYS A 8 2.057 1.363 -0.200 1.00 0.29 H new ATOM 89 N PRO A 9 4.184 -0.155 -0.724 1.00 0.29 N ATOM 90 CA PRO A 9 4.403 -1.579 -1.104 1.00 0.35 C ATOM 91 C PRO A 9 5.802 -2.035 -0.699 1.00 0.32 C ATOM 92 O PRO A 9 6.001 -3.176 -0.279 1.00 0.37 O ATOM 93 CB PRO A 9 4.214 -1.599 -2.625 1.00 0.43 C ATOM 94 CG PRO A 9 4.424 -0.191 -3.074 1.00 0.38 C ATOM 95 CD PRO A 9 4.028 0.707 -1.902 1.00 0.29 C ATOM 0 HA PRO A 9 3.717 -2.262 -0.603 1.00 0.35 H new ATOM 0 HB2 PRO A 9 4.928 -2.272 -3.100 1.00 0.43 H new ATOM 0 HB3 PRO A 9 3.217 -1.951 -2.892 1.00 0.43 H new ATOM 0 HG2 PRO A 9 5.464 -0.025 -3.354 1.00 0.38 H new ATOM 0 HG3 PRO A 9 3.818 0.030 -3.953 1.00 0.38 H new ATOM 0 HD2 PRO A 9 4.668 1.587 -1.840 1.00 0.29 H new ATOM 0 HD3 PRO A 9 3.003 1.064 -2.002 1.00 0.29 H new ATOM 103 N MET A 10 6.765 -1.120 -0.801 1.00 0.32 N ATOM 104 CA MET A 10 8.134 -1.425 -0.414 1.00 0.33 C ATOM 105 C MET A 10 8.192 -1.717 1.084 1.00 0.31 C ATOM 106 O MET A 10 8.794 -2.699 1.517 1.00 0.42 O ATOM 107 CB MET A 10 9.040 -0.238 -0.751 1.00 0.36 C ATOM 108 CG MET A 10 9.403 -0.277 -2.237 1.00 0.50 C ATOM 109 SD MET A 10 11.126 -0.799 -2.413 1.00 0.97 S ATOM 110 CE MET A 10 11.004 -1.451 -4.096 1.00 1.68 C ATOM 0 H MET A 10 6.621 -0.171 -1.146 1.00 0.32 H new ATOM 0 HA MET A 10 8.478 -2.303 -0.961 1.00 0.33 H new ATOM 0 HB2 MET A 10 8.534 0.698 -0.514 1.00 0.36 H new ATOM 0 HB3 MET A 10 9.945 -0.274 -0.144 1.00 0.36 H new ATOM 0 HG2 MET A 10 8.745 -0.966 -2.767 1.00 0.50 H new ATOM 0 HG3 MET A 10 9.261 0.707 -2.685 1.00 0.50 H new ATOM 0 HE1 MET A 10 11.976 -1.833 -4.410 1.00 1.68 H new ATOM 0 HE2 MET A 10 10.272 -2.258 -4.121 1.00 1.68 H new ATOM 0 HE3 MET A 10 10.691 -0.656 -4.772 1.00 1.68 H new ATOM 120 N HIS A 11 7.538 -0.866 1.865 1.00 0.27 N ATOM 121 CA HIS A 11 7.497 -1.039 3.317 1.00 0.29 C ATOM 122 C HIS A 11 6.380 -2.013 3.702 1.00 0.28 C ATOM 123 O HIS A 11 5.724 -1.860 4.739 1.00 0.33 O ATOM 124 CB HIS A 11 7.271 0.318 3.994 1.00 0.39 C ATOM 125 CG HIS A 11 8.116 0.411 5.236 1.00 0.55 C ATOM 126 ND1 HIS A 11 8.328 -0.674 6.072 1.00 0.62 N ATOM 127 CD2 HIS A 11 8.813 1.455 5.793 1.00 1.15 C ATOM 128 CE1 HIS A 11 9.124 -0.264 7.077 1.00 0.74 C ATOM 129 NE2 HIS A 11 9.449 1.026 6.955 1.00 1.15 N ATOM 0 H HIS A 11 7.030 -0.051 1.522 1.00 0.27 H new ATOM 0 HA HIS A 11 8.449 -1.451 3.653 1.00 0.29 H new ATOM 0 HB2 HIS A 11 7.526 1.125 3.307 1.00 0.39 H new ATOM 0 HB3 HIS A 11 6.218 0.437 4.249 1.00 0.39 H new ATOM 0 HD2 HIS A 11 8.861 2.456 5.391 1.00 1.15 H new ATOM 0 HE1 HIS A 11 9.459 -0.900 7.883 1.00 0.74 H new ATOM 0 HE2 HIS A 11 10.037 1.578 7.579 1.00 1.15 H new ATOM 137 N CYS A 12 6.183 -3.024 2.861 1.00 0.26 N ATOM 138 CA CYS A 12 5.151 -4.035 3.093 1.00 0.27 C ATOM 139 C CYS A 12 5.744 -5.286 3.726 1.00 0.27 C ATOM 140 O CYS A 12 6.891 -5.643 3.465 1.00 0.30 O ATOM 141 CB CYS A 12 4.459 -4.405 1.787 1.00 0.30 C ATOM 142 SG CYS A 12 2.780 -4.959 2.150 1.00 0.33 S ATOM 0 H CYS A 12 6.726 -3.167 2.009 1.00 0.26 H new ATOM 0 HA CYS A 12 4.419 -3.608 3.778 1.00 0.27 H new ATOM 0 HB2 CYS A 12 4.436 -3.546 1.117 1.00 0.30 H new ATOM 0 HB3 CYS A 12 5.014 -5.193 1.277 1.00 0.30 H new ATOM 147 N LYS A 13 4.962 -5.925 4.587 1.00 0.29 N ATOM 148 CA LYS A 13 5.425 -7.120 5.291 1.00 0.34 C ATOM 149 C LYS A 13 4.951 -8.406 4.599 1.00 0.35 C ATOM 150 O LYS A 13 3.825 -8.499 4.104 1.00 0.34 O ATOM 151 CB LYS A 13 4.926 -7.092 6.744 1.00 0.41 C ATOM 152 CG LYS A 13 4.834 -5.641 7.250 1.00 0.43 C ATOM 153 CD LYS A 13 6.213 -4.966 7.169 1.00 0.44 C ATOM 154 CE LYS A 13 6.093 -3.482 7.541 1.00 0.50 C ATOM 155 NZ LYS A 13 6.883 -2.664 6.573 1.00 0.42 N ATOM 0 H LYS A 13 4.010 -5.640 4.816 1.00 0.29 H new ATOM 0 HA LYS A 13 6.515 -7.118 5.276 1.00 0.34 H new ATOM 0 HB2 LYS A 13 3.948 -7.570 6.809 1.00 0.41 H new ATOM 0 HB3 LYS A 13 5.603 -7.663 7.379 1.00 0.41 H new ATOM 0 HG2 LYS A 13 4.112 -5.084 6.653 1.00 0.43 H new ATOM 0 HG3 LYS A 13 4.474 -5.628 8.279 1.00 0.43 H new ATOM 0 HD2 LYS A 13 6.911 -5.463 7.843 1.00 0.44 H new ATOM 0 HD3 LYS A 13 6.617 -5.065 6.162 1.00 0.44 H new ATOM 0 HE2 LYS A 13 5.047 -3.175 7.525 1.00 0.50 H new ATOM 0 HE3 LYS A 13 6.458 -3.319 8.555 1.00 0.50 H new ATOM 0 HZ1 LYS A 13 7.386 -1.911 7.084 1.00 0.42 H new ATOM 0 HZ2 LYS A 13 7.572 -3.272 6.086 1.00 0.42 H new ATOM 0 HZ3 LYS A 13 6.242 -2.239 5.873 1.00 0.42 H new ATOM 169 N GLY A 14 5.853 -9.385 4.565 1.00 0.43 N ATOM 170 CA GLY A 14 5.605 -10.685 3.932 1.00 0.49 C ATOM 171 C GLY A 14 4.233 -11.280 4.267 1.00 0.46 C ATOM 172 O GLY A 14 3.752 -11.175 5.394 1.00 0.49 O ATOM 0 H GLY A 14 6.782 -9.301 4.977 1.00 0.43 H new ATOM 0 HA2 GLY A 14 5.690 -10.575 2.851 1.00 0.49 H new ATOM 0 HA3 GLY A 14 6.381 -11.385 4.243 1.00 0.49 H new ATOM 176 N LYS A 15 3.637 -11.926 3.257 1.00 0.48 N ATOM 177 CA LYS A 15 2.329 -12.592 3.375 1.00 0.50 C ATOM 178 C LYS A 15 1.180 -11.673 2.957 1.00 0.44 C ATOM 179 O LYS A 15 0.111 -12.150 2.562 1.00 0.50 O ATOM 180 CB LYS A 15 2.099 -13.085 4.811 1.00 0.58 C ATOM 181 CG LYS A 15 1.125 -14.272 4.807 1.00 0.75 C ATOM 182 CD LYS A 15 -0.296 -13.784 5.126 1.00 0.87 C ATOM 183 CE LYS A 15 -1.304 -14.487 4.212 1.00 1.07 C ATOM 184 NZ LYS A 15 -1.584 -13.628 3.025 1.00 1.02 N ATOM 0 H LYS A 15 4.050 -12.003 2.327 1.00 0.48 H new ATOM 0 HA LYS A 15 2.344 -13.445 2.697 1.00 0.50 H new ATOM 0 HB2 LYS A 15 3.047 -13.383 5.259 1.00 0.58 H new ATOM 0 HB3 LYS A 15 1.698 -12.277 5.422 1.00 0.58 H new ATOM 0 HG2 LYS A 15 1.140 -14.763 3.834 1.00 0.75 H new ATOM 0 HG3 LYS A 15 1.438 -15.013 5.543 1.00 0.75 H new ATOM 0 HD2 LYS A 15 -0.534 -13.988 6.170 1.00 0.87 H new ATOM 0 HD3 LYS A 15 -0.359 -12.704 4.989 1.00 0.87 H new ATOM 0 HE2 LYS A 15 -0.909 -15.451 3.891 1.00 1.07 H new ATOM 0 HE3 LYS A 15 -2.227 -14.686 4.756 1.00 1.07 H new ATOM 0 HZ1 LYS A 15 -1.833 -14.228 2.213 1.00 1.02 H new ATOM 0 HZ2 LYS A 15 -2.376 -12.988 3.239 1.00 1.02 H new ATOM 0 HZ3 LYS A 15 -0.739 -13.068 2.795 1.00 1.02 H new ATOM 198 N MET A 16 1.405 -10.363 3.029 1.00 0.37 N ATOM 199 CA MET A 16 0.386 -9.390 2.633 1.00 0.35 C ATOM 200 C MET A 16 1.059 -8.203 1.954 1.00 0.30 C ATOM 201 O MET A 16 1.596 -7.332 2.633 1.00 0.35 O ATOM 202 CB MET A 16 -0.419 -8.894 3.853 1.00 0.44 C ATOM 203 CG MET A 16 -0.232 -9.831 5.051 1.00 0.96 C ATOM 204 SD MET A 16 -1.772 -9.890 6.002 1.00 1.37 S ATOM 205 CE MET A 16 -1.042 -9.665 7.640 1.00 1.83 C ATOM 0 H MET A 16 2.279 -9.951 3.356 1.00 0.37 H new ATOM 0 HA MET A 16 -0.304 -9.877 1.944 1.00 0.35 H new ATOM 0 HB2 MET A 16 -0.098 -7.887 4.120 1.00 0.44 H new ATOM 0 HB3 MET A 16 -1.476 -8.833 3.595 1.00 0.44 H new ATOM 0 HG2 MET A 16 0.037 -10.830 4.709 1.00 0.96 H new ATOM 0 HG3 MET A 16 0.585 -9.479 5.680 1.00 0.96 H new ATOM 0 HE1 MET A 16 -1.830 -9.670 8.393 1.00 1.83 H new ATOM 0 HE2 MET A 16 -0.342 -10.476 7.841 1.00 1.83 H new ATOM 0 HE3 MET A 16 -0.513 -8.713 7.675 1.00 1.83 H new ATOM 215 N ALA A 17 1.057 -8.166 0.623 1.00 0.28 N ATOM 216 CA ALA A 17 1.710 -7.056 -0.068 1.00 0.31 C ATOM 217 C ALA A 17 0.946 -6.576 -1.295 1.00 0.29 C ATOM 218 O ALA A 17 0.930 -7.226 -2.343 1.00 0.35 O ATOM 219 CB ALA A 17 3.121 -7.450 -0.478 1.00 0.41 C ATOM 0 H ALA A 17 0.627 -8.866 0.018 1.00 0.28 H new ATOM 0 HA ALA A 17 1.735 -6.228 0.641 1.00 0.31 H new ATOM 0 HB1 ALA A 17 3.597 -6.615 -0.992 1.00 0.41 H new ATOM 0 HB2 ALA A 17 3.699 -7.707 0.409 1.00 0.41 H new ATOM 0 HB3 ALA A 17 3.079 -8.310 -1.146 1.00 0.41 H new ATOM 225 N LYS A 18 0.365 -5.398 -1.153 1.00 0.26 N ATOM 226 CA LYS A 18 -0.356 -4.751 -2.246 1.00 0.25 C ATOM 227 C LYS A 18 -0.558 -3.264 -1.916 1.00 0.24 C ATOM 228 O LYS A 18 -1.059 -2.907 -0.833 1.00 0.28 O ATOM 229 CB LYS A 18 -1.680 -5.473 -2.554 1.00 0.28 C ATOM 230 CG LYS A 18 -2.885 -4.724 -1.978 1.00 0.27 C ATOM 231 CD LYS A 18 -4.169 -5.240 -2.648 1.00 0.33 C ATOM 232 CE LYS A 18 -4.145 -4.919 -4.149 1.00 0.41 C ATOM 233 NZ LYS A 18 -3.974 -6.185 -4.927 1.00 0.58 N ATOM 0 H LYS A 18 0.376 -4.862 -0.285 1.00 0.26 H new ATOM 0 HA LYS A 18 0.239 -4.818 -3.157 1.00 0.25 H new ATOM 0 HB2 LYS A 18 -1.797 -5.573 -3.633 1.00 0.28 H new ATOM 0 HB3 LYS A 18 -1.648 -6.482 -2.142 1.00 0.28 H new ATOM 0 HG2 LYS A 18 -2.939 -4.872 -0.899 1.00 0.27 H new ATOM 0 HG3 LYS A 18 -2.777 -3.653 -2.148 1.00 0.27 H new ATOM 0 HD2 LYS A 18 -4.259 -6.316 -2.500 1.00 0.33 H new ATOM 0 HD3 LYS A 18 -5.041 -4.780 -2.183 1.00 0.33 H new ATOM 0 HE2 LYS A 18 -5.071 -4.423 -4.440 1.00 0.41 H new ATOM 0 HE3 LYS A 18 -3.330 -4.230 -4.371 1.00 0.41 H new ATOM 0 HZ1 LYS A 18 -3.544 -5.970 -5.849 1.00 0.58 H new ATOM 0 HZ2 LYS A 18 -3.357 -6.836 -4.400 1.00 0.58 H new ATOM 0 HZ3 LYS A 18 -4.902 -6.631 -5.073 1.00 0.58 H new ATOM 247 N PRO A 19 -0.135 -2.400 -2.807 1.00 0.24 N ATOM 248 CA PRO A 19 -0.211 -0.921 -2.609 1.00 0.28 C ATOM 249 C PRO A 19 -1.629 -0.360 -2.657 1.00 0.23 C ATOM 250 O PRO A 19 -2.405 -0.657 -3.569 1.00 0.28 O ATOM 251 CB PRO A 19 0.629 -0.361 -3.760 1.00 0.38 C ATOM 252 CG PRO A 19 0.573 -1.400 -4.826 1.00 0.41 C ATOM 253 CD PRO A 19 0.460 -2.744 -4.111 1.00 0.30 C ATOM 0 HA PRO A 19 0.146 -0.643 -1.617 1.00 0.28 H new ATOM 0 HB2 PRO A 19 0.228 0.589 -4.114 1.00 0.38 H new ATOM 0 HB3 PRO A 19 1.656 -0.176 -3.444 1.00 0.38 H new ATOM 0 HG2 PRO A 19 -0.281 -1.237 -5.483 1.00 0.41 H new ATOM 0 HG3 PRO A 19 1.466 -1.365 -5.450 1.00 0.41 H new ATOM 0 HD2 PRO A 19 -0.168 -3.441 -4.666 1.00 0.30 H new ATOM 0 HD3 PRO A 19 1.435 -3.218 -3.993 1.00 0.30 H new ATOM 261 N THR A 20 -1.941 0.475 -1.673 1.00 0.22 N ATOM 262 CA THR A 20 -3.245 1.118 -1.598 1.00 0.19 C ATOM 263 C THR A 20 -3.069 2.592 -1.255 1.00 0.18 C ATOM 264 O THR A 20 -2.595 2.937 -0.169 1.00 0.25 O ATOM 265 CB THR A 20 -4.131 0.441 -0.549 1.00 0.22 C ATOM 266 OG1 THR A 20 -3.691 0.798 0.753 1.00 0.24 O ATOM 267 CG2 THR A 20 -4.052 -1.073 -0.712 1.00 0.32 C ATOM 0 H THR A 20 -1.306 0.722 -0.914 1.00 0.22 H new ATOM 0 HA THR A 20 -3.733 1.024 -2.568 1.00 0.19 H new ATOM 0 HB THR A 20 -5.161 0.769 -0.686 1.00 0.22 H new ATOM 0 HG1 THR A 20 -2.785 1.167 0.702 1.00 0.24 H new ATOM 0 HG21 THR A 20 -4.683 -1.553 0.036 1.00 0.32 H new ATOM 0 HG22 THR A 20 -4.395 -1.350 -1.709 1.00 0.32 H new ATOM 0 HG23 THR A 20 -3.021 -1.400 -0.580 1.00 0.32 H new ATOM 275 N CYS A 21 -3.433 3.448 -2.199 1.00 0.16 N ATOM 276 CA CYS A 21 -3.314 4.892 -2.021 1.00 0.16 C ATOM 277 C CYS A 21 -4.673 5.552 -2.217 1.00 0.17 C ATOM 278 O CYS A 21 -5.268 5.477 -3.295 1.00 0.22 O ATOM 279 CB CYS A 21 -2.296 5.465 -3.009 1.00 0.18 C ATOM 280 SG CYS A 21 -0.693 5.619 -2.178 1.00 0.23 S ATOM 0 H CYS A 21 -3.816 3.167 -3.102 1.00 0.16 H new ATOM 0 HA CYS A 21 -2.966 5.097 -1.009 1.00 0.16 H new ATOM 0 HB2 CYS A 21 -2.208 4.815 -3.879 1.00 0.18 H new ATOM 0 HB3 CYS A 21 -2.628 6.438 -3.370 1.00 0.18 H new ATOM 285 N GLU A 22 -5.163 6.177 -1.155 1.00 0.20 N ATOM 286 CA GLU A 22 -6.455 6.827 -1.179 1.00 0.23 C ATOM 287 C GLU A 22 -6.385 8.154 -0.429 1.00 0.24 C ATOM 288 O GLU A 22 -6.217 8.185 0.783 1.00 0.34 O ATOM 289 CB GLU A 22 -7.508 5.903 -0.545 1.00 0.29 C ATOM 290 CG GLU A 22 -6.868 5.024 0.549 1.00 0.29 C ATOM 291 CD GLU A 22 -6.612 3.605 0.031 1.00 0.32 C ATOM 292 OE1 GLU A 22 -5.990 3.469 -1.005 1.00 0.55 O ATOM 293 OE2 GLU A 22 -7.031 2.667 0.692 1.00 0.33 O ATOM 0 H GLU A 22 -4.676 6.245 -0.261 1.00 0.20 H new ATOM 0 HA GLU A 22 -6.740 7.030 -2.211 1.00 0.23 H new ATOM 0 HB2 GLU A 22 -8.313 6.500 -0.116 1.00 0.29 H new ATOM 0 HB3 GLU A 22 -7.955 5.271 -1.312 1.00 0.29 H new ATOM 0 HG2 GLU A 22 -5.929 5.471 0.877 1.00 0.29 H new ATOM 0 HG3 GLU A 22 -7.523 4.985 1.419 1.00 0.29 H new ATOM 300 N ASN A 23 -6.490 9.234 -1.189 1.00 0.28 N ATOM 301 CA ASN A 23 -6.431 10.607 -0.660 1.00 0.33 C ATOM 302 C ASN A 23 -5.032 10.905 -0.104 1.00 0.29 C ATOM 303 O ASN A 23 -4.867 11.469 0.974 1.00 0.32 O ATOM 304 CB ASN A 23 -7.554 10.847 0.387 1.00 0.40 C ATOM 305 CG ASN A 23 -7.050 10.832 1.833 1.00 0.39 C ATOM 306 OD1 ASN A 23 -7.109 11.851 2.514 1.00 0.48 O ATOM 307 ND2 ASN A 23 -6.572 9.747 2.352 1.00 0.41 N ATOM 0 H ASN A 23 -6.620 9.192 -2.200 1.00 0.28 H new ATOM 0 HA ASN A 23 -6.610 11.309 -1.474 1.00 0.33 H new ATOM 0 HB2 ASN A 23 -8.029 11.807 0.186 1.00 0.40 H new ATOM 0 HB3 ASN A 23 -8.320 10.081 0.269 1.00 0.40 H new ATOM 0 HD21 ASN A 23 -6.248 9.744 3.319 1.00 0.41 H new ATOM 0 HD22 ASN A 23 -6.519 8.895 1.794 1.00 0.41 H new ATOM 314 N GLU A 24 -4.022 10.519 -0.881 1.00 0.31 N ATOM 315 CA GLU A 24 -2.621 10.732 -0.509 1.00 0.34 C ATOM 316 C GLU A 24 -2.218 9.851 0.669 1.00 0.30 C ATOM 317 O GLU A 24 -1.063 9.862 1.094 1.00 0.38 O ATOM 318 CB GLU A 24 -2.361 12.214 -0.192 1.00 0.41 C ATOM 319 CG GLU A 24 -2.539 13.052 -1.467 1.00 0.44 C ATOM 320 CD GLU A 24 -1.982 12.304 -2.670 1.00 0.51 C ATOM 321 OE1 GLU A 24 -0.780 12.352 -2.875 1.00 0.66 O ATOM 322 OE2 GLU A 24 -2.766 11.680 -3.373 1.00 0.75 O ATOM 0 H GLU A 24 -4.148 10.053 -1.780 1.00 0.31 H new ATOM 0 HA GLU A 24 -2.005 10.448 -1.362 1.00 0.34 H new ATOM 0 HB2 GLU A 24 -3.049 12.557 0.580 1.00 0.41 H new ATOM 0 HB3 GLU A 24 -1.352 12.341 0.201 1.00 0.41 H new ATOM 0 HG2 GLU A 24 -3.595 13.270 -1.623 1.00 0.44 H new ATOM 0 HG3 GLU A 24 -2.029 14.009 -1.356 1.00 0.44 H new ATOM 329 N VAL A 25 -3.162 9.062 1.172 1.00 0.27 N ATOM 330 CA VAL A 25 -2.872 8.155 2.275 1.00 0.28 C ATOM 331 C VAL A 25 -2.619 6.762 1.711 1.00 0.27 C ATOM 332 O VAL A 25 -3.542 6.091 1.242 1.00 0.38 O ATOM 333 CB VAL A 25 -4.044 8.122 3.263 1.00 0.34 C ATOM 334 CG1 VAL A 25 -3.860 6.963 4.247 1.00 0.39 C ATOM 335 CG2 VAL A 25 -4.087 9.438 4.044 1.00 0.43 C ATOM 0 H VAL A 25 -4.125 9.032 0.837 1.00 0.27 H new ATOM 0 HA VAL A 25 -1.988 8.502 2.810 1.00 0.28 H new ATOM 0 HB VAL A 25 -4.974 7.987 2.711 1.00 0.34 H new ATOM 0 HG11 VAL A 25 -4.695 6.944 4.947 1.00 0.39 H new ATOM 0 HG12 VAL A 25 -3.825 6.022 3.698 1.00 0.39 H new ATOM 0 HG13 VAL A 25 -2.929 7.097 4.797 1.00 0.39 H new ATOM 0 HG21 VAL A 25 -4.920 9.417 4.747 1.00 0.43 H new ATOM 0 HG22 VAL A 25 -3.153 9.567 4.591 1.00 0.43 H new ATOM 0 HG23 VAL A 25 -4.219 10.269 3.350 1.00 0.43 H new ATOM 345 N CYS A 26 -1.354 6.352 1.721 1.00 0.24 N ATOM 346 CA CYS A 26 -0.974 5.058 1.178 1.00 0.25 C ATOM 347 C CYS A 26 -0.814 4.003 2.269 1.00 0.24 C ATOM 348 O CYS A 26 -0.249 4.264 3.332 1.00 0.28 O ATOM 349 CB CYS A 26 0.343 5.190 0.415 1.00 0.31 C ATOM 350 SG CYS A 26 1.722 4.796 1.513 1.00 0.36 S ATOM 0 H CYS A 26 -0.579 6.897 2.099 1.00 0.24 H new ATOM 0 HA CYS A 26 -1.773 4.735 0.511 1.00 0.25 H new ATOM 0 HB2 CYS A 26 0.346 4.519 -0.444 1.00 0.31 H new ATOM 0 HB3 CYS A 26 0.451 6.203 0.028 1.00 0.31 H new ATOM 355 N LYS A 27 -1.308 2.801 1.984 1.00 0.23 N ATOM 356 CA LYS A 27 -1.206 1.687 2.927 1.00 0.26 C ATOM 357 C LYS A 27 -1.071 0.364 2.171 1.00 0.26 C ATOM 358 O LYS A 27 -1.503 0.248 1.020 1.00 0.32 O ATOM 359 CB LYS A 27 -2.446 1.610 3.836 1.00 0.29 C ATOM 360 CG LYS A 27 -3.150 2.972 3.932 1.00 0.26 C ATOM 361 CD LYS A 27 -4.223 3.083 2.842 1.00 0.26 C ATOM 362 CE LYS A 27 -5.338 2.064 3.100 1.00 0.28 C ATOM 363 NZ LYS A 27 -5.582 1.292 1.852 1.00 0.26 N ATOM 0 H LYS A 27 -1.782 2.572 1.110 1.00 0.23 H new ATOM 0 HA LYS A 27 -0.323 1.859 3.542 1.00 0.26 H new ATOM 0 HB2 LYS A 27 -3.140 0.866 3.446 1.00 0.29 H new ATOM 0 HB3 LYS A 27 -2.150 1.280 4.832 1.00 0.29 H new ATOM 0 HG2 LYS A 27 -3.605 3.087 4.916 1.00 0.26 H new ATOM 0 HG3 LYS A 27 -2.422 3.776 3.821 1.00 0.26 H new ATOM 0 HD2 LYS A 27 -4.636 4.091 2.828 1.00 0.26 H new ATOM 0 HD3 LYS A 27 -3.778 2.908 1.863 1.00 0.26 H new ATOM 0 HE2 LYS A 27 -5.055 1.392 3.910 1.00 0.28 H new ATOM 0 HE3 LYS A 27 -6.250 2.573 3.413 1.00 0.28 H new ATOM 0 HZ1 LYS A 27 -5.974 0.359 2.092 1.00 0.26 H new ATOM 0 HZ2 LYS A 27 -6.257 1.807 1.251 1.00 0.26 H new ATOM 0 HZ3 LYS A 27 -4.686 1.169 1.339 1.00 0.26 H new ATOM 377 N CYS A 28 -0.504 -0.641 2.828 1.00 0.26 N ATOM 378 CA CYS A 28 -0.360 -1.960 2.216 1.00 0.27 C ATOM 379 C CYS A 28 -1.511 -2.842 2.685 1.00 0.27 C ATOM 380 O CYS A 28 -1.425 -3.473 3.737 1.00 0.32 O ATOM 381 CB CYS A 28 0.977 -2.586 2.614 1.00 0.31 C ATOM 382 SG CYS A 28 1.602 -3.593 1.247 1.00 0.33 S ATOM 0 H CYS A 28 -0.138 -0.571 3.778 1.00 0.26 H new ATOM 0 HA CYS A 28 -0.383 -1.866 1.130 1.00 0.27 H new ATOM 0 HB2 CYS A 28 1.696 -1.806 2.863 1.00 0.31 H new ATOM 0 HB3 CYS A 28 0.852 -3.201 3.505 1.00 0.31 H new ATOM 387 N ASN A 29 -2.600 -2.860 1.919 1.00 0.24 N ATOM 388 CA ASN A 29 -3.768 -3.651 2.311 1.00 0.26 C ATOM 389 C ASN A 29 -4.452 -4.312 1.117 1.00 0.28 C ATOM 390 O ASN A 29 -4.576 -3.728 0.045 1.00 0.29 O ATOM 391 CB ASN A 29 -4.765 -2.773 3.100 1.00 0.27 C ATOM 392 CG ASN A 29 -5.843 -2.170 2.197 1.00 0.27 C ATOM 393 OD1 ASN A 29 -5.906 -0.950 2.036 1.00 0.31 O ATOM 394 ND2 ASN A 29 -6.717 -2.944 1.619 1.00 0.35 N ATOM 0 H ASN A 29 -2.700 -2.349 1.042 1.00 0.24 H new ATOM 0 HA ASN A 29 -3.415 -4.457 2.954 1.00 0.26 H new ATOM 0 HB2 ASN A 29 -5.238 -3.373 3.878 1.00 0.27 H new ATOM 0 HB3 ASN A 29 -4.223 -1.971 3.601 1.00 0.27 H new ATOM 0 HD21 ASN A 29 -7.450 -2.540 1.036 1.00 0.35 H new ATOM 0 HD22 ASN A 29 -6.669 -3.954 1.750 1.00 0.35 H new ATOM 401 N ILE A 30 -4.903 -5.539 1.330 1.00 0.35 N ATOM 402 CA ILE A 30 -5.594 -6.294 0.290 1.00 0.40 C ATOM 403 C ILE A 30 -7.016 -5.784 0.103 1.00 0.40 C ATOM 404 O ILE A 30 -7.682 -5.394 1.062 1.00 0.41 O ATOM 405 CB ILE A 30 -5.628 -7.796 0.614 1.00 0.47 C ATOM 406 CG1 ILE A 30 -5.359 -8.021 2.103 1.00 0.46 C ATOM 407 CG2 ILE A 30 -4.564 -8.527 -0.214 1.00 0.57 C ATOM 408 CD1 ILE A 30 -3.865 -7.861 2.374 1.00 0.49 C ATOM 0 H ILE A 30 -4.804 -6.036 2.215 1.00 0.35 H new ATOM 0 HA ILE A 30 -5.036 -6.150 -0.635 1.00 0.40 H new ATOM 0 HB ILE A 30 -6.615 -8.187 0.368 1.00 0.47 H new ATOM 0 HG12 ILE A 30 -5.927 -7.307 2.699 1.00 0.46 H new ATOM 0 HG13 ILE A 30 -5.689 -9.017 2.398 1.00 0.46 H new ATOM 0 HG21 ILE A 30 -4.591 -9.592 0.018 1.00 0.57 H new ATOM 0 HG22 ILE A 30 -4.766 -8.382 -1.275 1.00 0.57 H new ATOM 0 HG23 ILE A 30 -3.579 -8.128 0.026 1.00 0.57 H new ATOM 0 HD11 ILE A 30 -3.668 -8.020 3.434 1.00 0.49 H new ATOM 0 HD12 ILE A 30 -3.309 -8.592 1.788 1.00 0.49 H new ATOM 0 HD13 ILE A 30 -3.550 -6.856 2.094 1.00 0.49 H new ATOM 420 N GLY A 31 -7.465 -5.795 -1.142 1.00 0.42 N ATOM 421 CA GLY A 31 -8.818 -5.343 -1.480 1.00 0.44 C ATOM 422 C GLY A 31 -8.821 -4.056 -2.302 1.00 0.39 C ATOM 423 O GLY A 31 -9.799 -3.762 -2.985 1.00 0.43 O ATOM 0 H GLY A 31 -6.916 -6.112 -1.941 1.00 0.42 H new ATOM 0 HA2 GLY A 31 -9.330 -6.127 -2.038 1.00 0.44 H new ATOM 0 HA3 GLY A 31 -9.384 -5.184 -0.562 1.00 0.44 H new ATOM 427 N LYS A 32 -7.731 -3.303 -2.243 1.00 0.32 N ATOM 428 CA LYS A 32 -7.634 -2.054 -3.003 1.00 0.31 C ATOM 429 C LYS A 32 -6.350 -2.024 -3.826 1.00 0.25 C ATOM 430 O LYS A 32 -5.298 -2.461 -3.364 1.00 0.33 O ATOM 431 CB LYS A 32 -7.667 -0.849 -2.055 1.00 0.39 C ATOM 432 CG LYS A 32 -7.950 0.436 -2.852 1.00 0.41 C ATOM 433 CD LYS A 32 -6.628 1.136 -3.204 1.00 0.37 C ATOM 434 CE LYS A 32 -6.913 2.471 -3.902 1.00 0.36 C ATOM 435 NZ LYS A 32 -6.022 2.609 -5.091 1.00 0.33 N ATOM 0 H LYS A 32 -6.907 -3.527 -1.685 1.00 0.32 H new ATOM 0 HA LYS A 32 -8.487 -2.001 -3.679 1.00 0.31 H new ATOM 0 HB2 LYS A 32 -8.436 -0.993 -1.296 1.00 0.39 H new ATOM 0 HB3 LYS A 32 -6.715 -0.761 -1.532 1.00 0.39 H new ATOM 0 HG2 LYS A 32 -8.498 0.196 -3.763 1.00 0.41 H new ATOM 0 HG3 LYS A 32 -8.581 1.105 -2.267 1.00 0.41 H new ATOM 0 HD2 LYS A 32 -6.045 1.306 -2.299 1.00 0.37 H new ATOM 0 HD3 LYS A 32 -6.030 0.497 -3.853 1.00 0.37 H new ATOM 0 HE2 LYS A 32 -7.958 2.517 -4.209 1.00 0.36 H new ATOM 0 HE3 LYS A 32 -6.747 3.298 -3.211 1.00 0.36 H new ATOM 0 HZ1 LYS A 32 -6.214 3.514 -5.566 1.00 0.33 H new ATOM 0 HZ2 LYS A 32 -5.028 2.583 -4.785 1.00 0.33 H new ATOM 0 HZ3 LYS A 32 -6.202 1.827 -5.752 1.00 0.33 H new ATOM 449 N LYS A 33 -6.442 -1.500 -5.046 1.00 0.27 N ATOM 450 CA LYS A 33 -5.275 -1.408 -5.919 1.00 0.28 C ATOM 451 C LYS A 33 -5.070 0.038 -6.378 1.00 0.28 C ATOM 452 O LYS A 33 -6.034 0.803 -6.505 1.00 0.33 O ATOM 453 CB LYS A 33 -5.446 -2.347 -7.126 1.00 0.37 C ATOM 454 CG LYS A 33 -6.175 -1.634 -8.276 1.00 0.45 C ATOM 455 CD LYS A 33 -5.147 -1.161 -9.314 1.00 0.58 C ATOM 456 CE LYS A 33 -5.632 0.128 -9.983 1.00 0.59 C ATOM 457 NZ LYS A 33 -4.456 0.871 -10.518 1.00 0.58 N ATOM 0 H LYS A 33 -7.305 -1.136 -5.450 1.00 0.27 H new ATOM 0 HA LYS A 33 -4.389 -1.718 -5.364 1.00 0.28 H new ATOM 0 HB2 LYS A 33 -4.469 -2.690 -7.466 1.00 0.37 H new ATOM 0 HB3 LYS A 33 -6.008 -3.232 -6.827 1.00 0.37 H new ATOM 0 HG2 LYS A 33 -6.893 -2.310 -8.741 1.00 0.45 H new ATOM 0 HG3 LYS A 33 -6.739 -0.784 -7.892 1.00 0.45 H new ATOM 0 HD2 LYS A 33 -4.184 -0.990 -8.832 1.00 0.58 H new ATOM 0 HD3 LYS A 33 -4.995 -1.935 -10.066 1.00 0.58 H new ATOM 0 HE2 LYS A 33 -6.328 -0.105 -10.789 1.00 0.59 H new ATOM 0 HE3 LYS A 33 -6.172 0.745 -9.264 1.00 0.59 H new ATOM 0 HZ1 LYS A 33 -4.516 1.869 -10.231 1.00 0.58 H new ATOM 0 HZ2 LYS A 33 -3.581 0.454 -10.141 1.00 0.58 H new ATOM 0 HZ3 LYS A 33 -4.450 0.810 -11.556 1.00 0.58 H new ATOM 471 N ASP A 34 -3.819 0.411 -6.606 1.00 0.30 N ATOM 472 CA ASP A 34 -3.495 1.768 -7.037 1.00 0.33 C ATOM 473 C ASP A 34 -3.211 1.804 -8.535 1.00 0.41 C ATOM 474 O ASP A 34 -3.581 2.783 -9.167 1.00 0.50 O ATOM 475 CB ASP A 34 -2.277 2.275 -6.261 1.00 0.35 C ATOM 476 CG ASP A 34 -2.622 2.458 -4.789 1.00 0.26 C ATOM 477 OD1 ASP A 34 -3.795 2.631 -4.480 1.00 0.28 O ATOM 478 OD2 ASP A 34 -1.709 2.437 -3.984 1.00 0.32 O ATOM 479 OXT ASP A 34 -2.658 0.835 -9.045 1.00 0.53 O ATOM 0 H ASP A 34 -3.012 -0.203 -6.501 1.00 0.30 H new ATOM 0 HA ASP A 34 -4.349 2.414 -6.835 1.00 0.33 H new ATOM 0 HB2 ASP A 34 -1.453 1.568 -6.363 1.00 0.35 H new ATOM 0 HB3 ASP A 34 -1.938 3.222 -6.682 1.00 0.35 H new TER 484 ASP A 34