USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=10 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 -16:sc= -1.63! USER MOD Set 1.2: A 27 LYS NZ :NH3+ -107:sc= -0.533! (180deg=-3.98!) USER MOD Set 1.3: A 29 ASN : amide:sc= -5.51! C(o=-7.7!,f=-25!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -1.05! C(o=-2.3!,f=-19!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -139:sc= -1.29! (180deg=-4.1!) USER MOD Single : A 1 GLY N :NH3+ 147:sc= -1.14! (180deg=-4.16!) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0294 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 146:sc= 0.382! (180deg=-1.25!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= -4.65! (180deg=-4.68!) USER MOD Single : A 23 ASN :FLIP amide:sc= -2.64! C(o=-3.5!,f=-2.6!) USER MOD Single : A 32 LYS NZ :NH3+ -174:sc= -0.963! (180deg=-1.24!) USER MOD Single : A 33 LYS NZ :NH3+ 153:sc= -2.15! (180deg=-3.79!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.792 10.703 -5.007 1.00 0.52 N ATOM 2 CA GLY A 1 0.204 11.520 -5.762 1.00 0.57 C ATOM 3 C GLY A 1 1.569 11.402 -5.097 1.00 0.52 C ATOM 4 O GLY A 1 2.581 11.227 -5.773 1.00 0.65 O ATOM 0 H1 GLY A 1 -1.724 11.162 -5.053 1.00 0.52 H new ATOM 0 H2 GLY A 1 -0.853 9.754 -5.428 1.00 0.52 H new ATOM 0 H3 GLY A 1 -0.494 10.623 -4.014 1.00 0.52 H new ATOM 0 HA2 GLY A 1 0.261 11.179 -6.796 1.00 0.57 H new ATOM 0 HA3 GLY A 1 -0.111 12.563 -5.788 1.00 0.57 H new ATOM 10 N SER A 2 1.593 11.499 -3.768 1.00 0.45 N ATOM 11 CA SER A 2 2.852 11.397 -3.027 1.00 0.50 C ATOM 12 C SER A 2 3.583 10.101 -3.367 1.00 0.47 C ATOM 13 O SER A 2 2.973 9.127 -3.814 1.00 0.66 O ATOM 14 CB SER A 2 2.593 11.429 -1.525 1.00 0.57 C ATOM 15 OG SER A 2 3.843 11.501 -0.846 1.00 0.72 O ATOM 0 H SER A 2 0.767 11.646 -3.188 1.00 0.45 H new ATOM 0 HA SER A 2 3.470 12.248 -3.315 1.00 0.50 H new ATOM 0 HB2 SER A 2 1.973 12.288 -1.267 1.00 0.57 H new ATOM 0 HB3 SER A 2 2.047 10.537 -1.217 1.00 0.57 H new ATOM 0 HG SER A 2 3.689 11.524 0.122 1.00 0.72 H new ATOM 21 N VAL A 3 4.893 10.096 -3.143 1.00 0.40 N ATOM 22 CA VAL A 3 5.704 8.914 -3.428 1.00 0.42 C ATOM 23 C VAL A 3 5.340 7.767 -2.484 1.00 0.34 C ATOM 24 O VAL A 3 5.574 6.595 -2.795 1.00 0.32 O ATOM 25 CB VAL A 3 7.204 9.235 -3.303 1.00 0.53 C ATOM 26 CG1 VAL A 3 7.952 8.709 -4.534 1.00 0.88 C ATOM 27 CG2 VAL A 3 7.418 10.750 -3.205 1.00 0.98 C ATOM 0 H VAL A 3 5.414 10.889 -2.768 1.00 0.40 H new ATOM 0 HA VAL A 3 5.496 8.607 -4.453 1.00 0.42 H new ATOM 0 HB VAL A 3 7.586 8.755 -2.402 1.00 0.53 H new ATOM 0 HG11 VAL A 3 9.013 8.939 -4.441 1.00 0.88 H new ATOM 0 HG12 VAL A 3 7.819 7.630 -4.607 1.00 0.88 H new ATOM 0 HG13 VAL A 3 7.556 9.184 -5.431 1.00 0.88 H new ATOM 0 HG21 VAL A 3 8.484 10.962 -3.117 1.00 0.98 H new ATOM 0 HG22 VAL A 3 7.025 11.232 -4.100 1.00 0.98 H new ATOM 0 HG23 VAL A 3 6.898 11.135 -2.328 1.00 0.98 H new ATOM 37 N GLY A 4 4.753 8.109 -1.338 1.00 0.35 N ATOM 38 CA GLY A 4 4.347 7.100 -0.358 1.00 0.33 C ATOM 39 C GLY A 4 3.837 5.840 -1.048 1.00 0.26 C ATOM 40 O GLY A 4 4.159 4.726 -0.638 1.00 0.25 O ATOM 0 H GLY A 4 4.548 9.070 -1.065 1.00 0.35 H new ATOM 0 HA2 GLY A 4 5.192 6.851 0.283 1.00 0.33 H new ATOM 0 HA3 GLY A 4 3.567 7.507 0.286 1.00 0.33 H new ATOM 44 N CYS A 5 3.046 6.024 -2.103 1.00 0.27 N ATOM 45 CA CYS A 5 2.498 4.896 -2.845 1.00 0.27 C ATOM 46 C CYS A 5 3.610 3.959 -3.318 1.00 0.24 C ATOM 47 O CYS A 5 3.359 2.791 -3.595 1.00 0.29 O ATOM 48 CB CYS A 5 1.697 5.396 -4.052 1.00 0.34 C ATOM 49 SG CYS A 5 0.389 6.534 -3.507 1.00 0.31 S ATOM 0 H CYS A 5 2.773 6.939 -2.460 1.00 0.27 H new ATOM 0 HA CYS A 5 1.838 4.342 -2.177 1.00 0.27 H new ATOM 0 HB2 CYS A 5 2.360 5.902 -4.754 1.00 0.34 H new ATOM 0 HB3 CYS A 5 1.257 4.551 -4.581 1.00 0.34 H new ATOM 54 N ALA A 6 4.834 4.470 -3.389 1.00 0.23 N ATOM 55 CA ALA A 6 5.976 3.656 -3.802 1.00 0.24 C ATOM 56 C ALA A 6 6.588 2.989 -2.571 1.00 0.20 C ATOM 57 O ALA A 6 6.857 1.781 -2.553 1.00 0.23 O ATOM 58 CB ALA A 6 7.020 4.534 -4.499 1.00 0.32 C ATOM 0 H ALA A 6 5.063 5.439 -3.168 1.00 0.23 H new ATOM 0 HA ALA A 6 5.643 2.889 -4.502 1.00 0.24 H new ATOM 0 HB1 ALA A 6 7.867 3.920 -4.803 1.00 0.32 H new ATOM 0 HB2 ALA A 6 6.575 5.000 -5.378 1.00 0.32 H new ATOM 0 HB3 ALA A 6 7.361 5.308 -3.812 1.00 0.32 H new ATOM 64 N GLU A 7 6.776 3.785 -1.531 1.00 0.22 N ATOM 65 CA GLU A 7 7.328 3.271 -0.279 1.00 0.25 C ATOM 66 C GLU A 7 6.321 2.329 0.380 1.00 0.26 C ATOM 67 O GLU A 7 6.689 1.315 0.983 1.00 0.37 O ATOM 68 CB GLU A 7 7.649 4.429 0.671 1.00 0.34 C ATOM 69 CG GLU A 7 8.697 5.347 0.030 1.00 0.44 C ATOM 70 CD GLU A 7 8.018 6.409 -0.826 1.00 0.68 C ATOM 71 OE1 GLU A 7 7.386 7.284 -0.261 1.00 1.05 O ATOM 72 OE2 GLU A 7 8.142 6.332 -2.037 1.00 1.04 O ATOM 0 H GLU A 7 6.558 4.781 -1.524 1.00 0.22 H new ATOM 0 HA GLU A 7 8.246 2.725 -0.495 1.00 0.25 H new ATOM 0 HB2 GLU A 7 6.743 4.993 0.891 1.00 0.34 H new ATOM 0 HB3 GLU A 7 8.022 4.042 1.619 1.00 0.34 H new ATOM 0 HG2 GLU A 7 9.296 5.824 0.806 1.00 0.44 H new ATOM 0 HG3 GLU A 7 9.380 4.758 -0.583 1.00 0.44 H new ATOM 79 N CYS A 8 5.043 2.683 0.256 1.00 0.23 N ATOM 80 CA CYS A 8 3.961 1.890 0.833 1.00 0.26 C ATOM 81 C CYS A 8 4.127 0.406 0.514 1.00 0.29 C ATOM 82 O CYS A 8 4.218 -0.419 1.424 1.00 0.37 O ATOM 83 CB CYS A 8 2.610 2.394 0.335 1.00 0.28 C ATOM 84 SG CYS A 8 1.741 3.137 1.728 1.00 0.35 S ATOM 0 H CYS A 8 4.732 3.517 -0.241 1.00 0.23 H new ATOM 0 HA CYS A 8 4.003 2.005 1.916 1.00 0.26 H new ATOM 0 HB2 CYS A 8 2.747 3.125 -0.462 1.00 0.28 H new ATOM 0 HB3 CYS A 8 2.028 1.573 -0.082 1.00 0.28 H new ATOM 89 N PRO A 9 4.193 0.049 -0.746 1.00 0.28 N ATOM 90 CA PRO A 9 4.385 -1.367 -1.151 1.00 0.33 C ATOM 91 C PRO A 9 5.723 -1.873 -0.641 1.00 0.33 C ATOM 92 O PRO A 9 5.836 -3.006 -0.171 1.00 0.41 O ATOM 93 CB PRO A 9 4.337 -1.348 -2.683 1.00 0.37 C ATOM 94 CG PRO A 9 4.541 0.075 -3.084 1.00 0.33 C ATOM 95 CD PRO A 9 4.092 0.941 -1.905 1.00 0.26 C ATOM 0 HA PRO A 9 3.627 -2.033 -0.739 1.00 0.33 H new ATOM 0 HB2 PRO A 9 5.112 -1.987 -3.105 1.00 0.37 H new ATOM 0 HB3 PRO A 9 3.381 -1.723 -3.048 1.00 0.37 H new ATOM 0 HG2 PRO A 9 5.588 0.262 -3.323 1.00 0.33 H new ATOM 0 HG3 PRO A 9 3.963 0.310 -3.978 1.00 0.33 H new ATOM 0 HD2 PRO A 9 4.729 1.818 -1.790 1.00 0.26 H new ATOM 0 HD3 PRO A 9 3.073 1.303 -2.042 1.00 0.26 H new ATOM 103 N MET A 10 6.734 -1.008 -0.702 1.00 0.30 N ATOM 104 CA MET A 10 8.050 -1.373 -0.206 1.00 0.34 C ATOM 105 C MET A 10 7.961 -1.710 1.283 1.00 0.34 C ATOM 106 O MET A 10 8.490 -2.724 1.736 1.00 0.45 O ATOM 107 CB MET A 10 9.032 -0.221 -0.437 1.00 0.37 C ATOM 108 CG MET A 10 9.472 -0.209 -1.903 1.00 0.50 C ATOM 109 SD MET A 10 10.737 1.064 -2.145 1.00 1.33 S ATOM 110 CE MET A 10 11.612 0.269 -3.517 1.00 1.97 C ATOM 0 H MET A 10 6.665 -0.065 -1.085 1.00 0.30 H new ATOM 0 HA MET A 10 8.411 -2.249 -0.745 1.00 0.34 H new ATOM 0 HB2 MET A 10 8.562 0.728 -0.180 1.00 0.37 H new ATOM 0 HB3 MET A 10 9.900 -0.333 0.213 1.00 0.37 H new ATOM 0 HG2 MET A 10 9.866 -1.186 -2.183 1.00 0.50 H new ATOM 0 HG3 MET A 10 8.616 -0.013 -2.549 1.00 0.50 H new ATOM 0 HE1 MET A 10 12.447 0.897 -3.829 1.00 1.97 H new ATOM 0 HE2 MET A 10 11.989 -0.702 -3.194 1.00 1.97 H new ATOM 0 HE3 MET A 10 10.928 0.132 -4.354 1.00 1.97 H new ATOM 120 N HIS A 11 7.268 -0.861 2.036 1.00 0.31 N ATOM 121 CA HIS A 11 7.100 -1.082 3.474 1.00 0.35 C ATOM 122 C HIS A 11 6.008 -2.127 3.755 1.00 0.29 C ATOM 123 O HIS A 11 5.338 -2.077 4.796 1.00 0.31 O ATOM 124 CB HIS A 11 6.741 0.242 4.158 1.00 0.47 C ATOM 125 CG HIS A 11 7.535 0.383 5.427 1.00 0.60 C ATOM 126 ND1 HIS A 11 7.565 -0.606 6.399 1.00 0.74 N ATOM 127 CD2 HIS A 11 8.338 1.392 5.895 1.00 0.96 C ATOM 128 CE1 HIS A 11 8.363 -0.173 7.394 1.00 0.86 C ATOM 129 NE2 HIS A 11 8.860 1.040 7.136 1.00 1.01 N ATOM 0 H HIS A 11 6.816 -0.019 1.681 1.00 0.31 H new ATOM 0 HA HIS A 11 8.040 -1.461 3.874 1.00 0.35 H new ATOM 0 HB2 HIS A 11 6.952 1.077 3.490 1.00 0.47 H new ATOM 0 HB3 HIS A 11 5.674 0.272 4.379 1.00 0.47 H new ATOM 0 HD2 HIS A 11 8.535 2.320 5.378 1.00 0.96 H new ATOM 0 HE1 HIS A 11 8.575 -0.737 8.290 1.00 0.86 H new ATOM 0 HE2 HIS A 11 9.487 1.590 7.723 1.00 1.01 H new ATOM 137 N CYS A 12 5.847 -3.084 2.842 1.00 0.27 N ATOM 138 CA CYS A 12 4.846 -4.147 3.002 1.00 0.24 C ATOM 139 C CYS A 12 5.488 -5.419 3.544 1.00 0.25 C ATOM 140 O CYS A 12 6.653 -5.703 3.269 1.00 0.29 O ATOM 141 CB CYS A 12 4.138 -4.447 1.682 1.00 0.26 C ATOM 142 SG CYS A 12 2.431 -4.933 2.036 1.00 0.26 S ATOM 0 H CYS A 12 6.394 -3.148 1.984 1.00 0.27 H new ATOM 0 HA CYS A 12 4.105 -3.791 3.718 1.00 0.24 H new ATOM 0 HB2 CYS A 12 4.155 -3.569 1.036 1.00 0.26 H new ATOM 0 HB3 CYS A 12 4.655 -5.245 1.149 1.00 0.26 H new ATOM 147 N LYS A 13 4.735 -6.159 4.350 1.00 0.29 N ATOM 148 CA LYS A 13 5.255 -7.380 4.970 1.00 0.36 C ATOM 149 C LYS A 13 4.860 -8.639 4.181 1.00 0.36 C ATOM 150 O LYS A 13 3.749 -8.753 3.659 1.00 0.36 O ATOM 151 CB LYS A 13 4.740 -7.485 6.415 1.00 0.46 C ATOM 152 CG LYS A 13 4.595 -6.081 7.032 1.00 0.47 C ATOM 153 CD LYS A 13 5.939 -5.334 6.974 1.00 0.47 C ATOM 154 CE LYS A 13 5.745 -3.874 7.409 1.00 0.53 C ATOM 155 NZ LYS A 13 6.565 -2.982 6.535 1.00 0.45 N ATOM 0 H LYS A 13 3.768 -5.940 4.591 1.00 0.29 H new ATOM 0 HA LYS A 13 6.343 -7.318 4.966 1.00 0.36 H new ATOM 0 HB2 LYS A 13 3.778 -7.998 6.430 1.00 0.46 H new ATOM 0 HB3 LYS A 13 5.429 -8.083 7.012 1.00 0.46 H new ATOM 0 HG2 LYS A 13 3.833 -5.516 6.494 1.00 0.47 H new ATOM 0 HG3 LYS A 13 4.260 -6.163 8.066 1.00 0.47 H new ATOM 0 HD2 LYS A 13 6.665 -5.823 7.624 1.00 0.47 H new ATOM 0 HD3 LYS A 13 6.342 -5.371 5.962 1.00 0.47 H new ATOM 0 HE2 LYS A 13 4.692 -3.600 7.341 1.00 0.53 H new ATOM 0 HE3 LYS A 13 6.040 -3.751 8.451 1.00 0.53 H new ATOM 0 HZ1 LYS A 13 7.008 -2.240 7.114 1.00 0.45 H new ATOM 0 HZ2 LYS A 13 7.304 -3.542 6.064 1.00 0.45 H new ATOM 0 HZ3 LYS A 13 5.954 -2.542 5.817 1.00 0.45 H new ATOM 169 N GLY A 14 5.814 -9.568 4.095 1.00 0.43 N ATOM 170 CA GLY A 14 5.643 -10.833 3.367 1.00 0.48 C ATOM 171 C GLY A 14 4.303 -11.523 3.641 1.00 0.46 C ATOM 172 O GLY A 14 3.812 -11.532 4.769 1.00 0.51 O ATOM 0 H GLY A 14 6.731 -9.467 4.529 1.00 0.43 H new ATOM 0 HA2 GLY A 14 5.731 -10.642 2.298 1.00 0.48 H new ATOM 0 HA3 GLY A 14 6.453 -11.510 3.638 1.00 0.48 H new ATOM 176 N LYS A 15 3.746 -12.115 2.578 1.00 0.47 N ATOM 177 CA LYS A 15 2.471 -12.855 2.630 1.00 0.50 C ATOM 178 C LYS A 15 1.283 -11.957 2.283 1.00 0.43 C ATOM 179 O LYS A 15 0.240 -12.446 1.832 1.00 0.49 O ATOM 180 CB LYS A 15 2.260 -13.477 4.018 1.00 0.58 C ATOM 181 CG LYS A 15 1.380 -14.728 3.899 1.00 0.72 C ATOM 182 CD LYS A 15 -0.086 -14.359 4.167 1.00 0.79 C ATOM 183 CE LYS A 15 -0.995 -15.077 3.163 1.00 0.96 C ATOM 184 NZ LYS A 15 -1.291 -14.162 2.020 1.00 1.04 N ATOM 0 H LYS A 15 4.167 -12.096 1.649 1.00 0.47 H new ATOM 0 HA LYS A 15 2.529 -13.649 1.885 1.00 0.50 H new ATOM 0 HB2 LYS A 15 3.222 -13.738 4.459 1.00 0.58 H new ATOM 0 HB3 LYS A 15 1.790 -12.753 4.683 1.00 0.58 H new ATOM 0 HG2 LYS A 15 1.480 -15.161 2.904 1.00 0.72 H new ATOM 0 HG3 LYS A 15 1.710 -15.485 4.610 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -0.361 -14.638 5.184 1.00 0.79 H new ATOM 0 HD3 LYS A 15 -0.220 -13.280 4.086 1.00 0.79 H new ATOM 0 HE2 LYS A 15 -0.511 -15.984 2.801 1.00 0.96 H new ATOM 0 HE3 LYS A 15 -1.922 -15.382 3.648 1.00 0.96 H new ATOM 0 HZ1 LYS A 15 -1.373 -14.716 1.144 1.00 1.04 H new ATOM 0 HZ2 LYS A 15 -2.185 -13.662 2.198 1.00 1.04 H new ATOM 0 HZ3 LYS A 15 -0.521 -13.470 1.921 1.00 1.04 H new ATOM 198 N MET A 16 1.455 -10.653 2.470 1.00 0.35 N ATOM 199 CA MET A 16 0.410 -9.681 2.152 1.00 0.34 C ATOM 200 C MET A 16 1.066 -8.422 1.576 1.00 0.28 C ATOM 201 O MET A 16 1.567 -7.593 2.333 1.00 0.32 O ATOM 202 CB MET A 16 -0.387 -9.313 3.422 1.00 0.44 C ATOM 203 CG MET A 16 -0.990 -10.567 4.074 1.00 0.86 C ATOM 204 SD MET A 16 -2.772 -10.330 4.301 1.00 1.58 S ATOM 205 CE MET A 16 -2.951 -11.211 5.875 1.00 2.20 C ATOM 0 H MET A 16 2.311 -10.241 2.842 1.00 0.35 H new ATOM 0 HA MET A 16 -0.276 -10.114 1.424 1.00 0.34 H new ATOM 0 HB2 MET A 16 0.267 -8.807 4.133 1.00 0.44 H new ATOM 0 HB3 MET A 16 -1.182 -8.613 3.167 1.00 0.44 H new ATOM 0 HG2 MET A 16 -0.805 -11.440 3.448 1.00 0.86 H new ATOM 0 HG3 MET A 16 -0.512 -10.756 5.035 1.00 0.86 H new ATOM 0 HE1 MET A 16 -3.993 -11.180 6.193 1.00 2.20 H new ATOM 0 HE2 MET A 16 -2.641 -12.248 5.749 1.00 2.20 H new ATOM 0 HE3 MET A 16 -2.327 -10.735 6.631 1.00 2.20 H new ATOM 215 N ALA A 17 1.093 -8.275 0.247 1.00 0.26 N ATOM 216 CA ALA A 17 1.736 -7.094 -0.333 1.00 0.25 C ATOM 217 C ALA A 17 1.001 -6.515 -1.537 1.00 0.23 C ATOM 218 O ALA A 17 1.084 -7.021 -2.656 1.00 0.26 O ATOM 219 CB ALA A 17 3.170 -7.406 -0.737 1.00 0.34 C ATOM 0 H ALA A 17 0.694 -8.931 -0.424 1.00 0.26 H new ATOM 0 HA ALA A 17 1.711 -6.340 0.454 1.00 0.25 H new ATOM 0 HB1 ALA A 17 3.629 -6.515 -1.166 1.00 0.34 H new ATOM 0 HB2 ALA A 17 3.735 -7.719 0.141 1.00 0.34 H new ATOM 0 HB3 ALA A 17 3.174 -8.207 -1.476 1.00 0.34 H new ATOM 225 N LYS A 18 0.335 -5.412 -1.277 1.00 0.23 N ATOM 226 CA LYS A 18 -0.379 -4.662 -2.302 1.00 0.25 C ATOM 227 C LYS A 18 -0.706 -3.263 -1.764 1.00 0.27 C ATOM 228 O LYS A 18 -1.419 -3.117 -0.755 1.00 0.33 O ATOM 229 CB LYS A 18 -1.633 -5.400 -2.767 1.00 0.28 C ATOM 230 CG LYS A 18 -2.327 -6.083 -1.588 1.00 0.31 C ATOM 231 CD LYS A 18 -3.740 -6.483 -2.015 1.00 0.36 C ATOM 232 CE LYS A 18 -4.527 -5.245 -2.473 1.00 0.36 C ATOM 233 NZ LYS A 18 -4.002 -4.021 -1.792 1.00 0.33 N ATOM 0 H LYS A 18 0.269 -5.003 -0.345 1.00 0.23 H new ATOM 0 HA LYS A 18 0.258 -4.561 -3.180 1.00 0.25 H new ATOM 0 HB2 LYS A 18 -2.319 -4.698 -3.242 1.00 0.28 H new ATOM 0 HB3 LYS A 18 -1.366 -6.143 -3.518 1.00 0.28 H new ATOM 0 HG2 LYS A 18 -1.764 -6.962 -1.276 1.00 0.31 H new ATOM 0 HG3 LYS A 18 -2.367 -5.410 -0.732 1.00 0.31 H new ATOM 0 HD2 LYS A 18 -3.691 -7.211 -2.824 1.00 0.36 H new ATOM 0 HD3 LYS A 18 -4.256 -6.964 -1.184 1.00 0.36 H new ATOM 0 HE2 LYS A 18 -4.446 -5.132 -3.554 1.00 0.36 H new ATOM 0 HE3 LYS A 18 -5.585 -5.372 -2.245 1.00 0.36 H new ATOM 0 HZ1 LYS A 18 -4.530 -3.187 -2.121 1.00 0.33 H new ATOM 0 HZ2 LYS A 18 -4.117 -4.120 -0.763 1.00 0.33 H new ATOM 0 HZ3 LYS A 18 -2.994 -3.904 -2.018 1.00 0.33 H new ATOM 247 N PRO A 19 -0.161 -2.248 -2.383 1.00 0.28 N ATOM 248 CA PRO A 19 -0.335 -0.836 -1.932 1.00 0.32 C ATOM 249 C PRO A 19 -1.719 -0.253 -2.191 1.00 0.27 C ATOM 250 O PRO A 19 -2.312 -0.437 -3.259 1.00 0.32 O ATOM 251 CB PRO A 19 0.727 -0.077 -2.727 1.00 0.41 C ATOM 252 CG PRO A 19 0.920 -0.870 -3.973 1.00 0.42 C ATOM 253 CD PRO A 19 0.679 -2.331 -3.594 1.00 0.35 C ATOM 0 HA PRO A 19 -0.229 -0.763 -0.850 1.00 0.32 H new ATOM 0 HB2 PRO A 19 0.400 0.938 -2.952 1.00 0.41 H new ATOM 0 HB3 PRO A 19 1.657 0.005 -2.164 1.00 0.41 H new ATOM 0 HG2 PRO A 19 0.225 -0.550 -4.749 1.00 0.42 H new ATOM 0 HG3 PRO A 19 1.926 -0.732 -4.370 1.00 0.42 H new ATOM 0 HD2 PRO A 19 0.175 -2.874 -4.394 1.00 0.35 H new ATOM 0 HD3 PRO A 19 1.615 -2.852 -3.396 1.00 0.35 H new ATOM 261 N THR A 20 -2.200 0.483 -1.197 1.00 0.31 N ATOM 262 CA THR A 20 -3.487 1.153 -1.280 1.00 0.29 C ATOM 263 C THR A 20 -3.262 2.650 -1.150 1.00 0.25 C ATOM 264 O THR A 20 -2.753 3.119 -0.128 1.00 0.32 O ATOM 265 CB THR A 20 -4.416 0.692 -0.158 1.00 0.32 C ATOM 266 OG1 THR A 20 -3.915 1.168 1.082 1.00 0.33 O ATOM 267 CG2 THR A 20 -4.474 -0.831 -0.122 1.00 0.40 C ATOM 0 H THR A 20 -1.710 0.631 -0.315 1.00 0.31 H new ATOM 0 HA THR A 20 -3.951 0.910 -2.236 1.00 0.29 H new ATOM 0 HB THR A 20 -5.417 1.085 -0.335 1.00 0.32 H new ATOM 0 HG1 THR A 20 -2.981 1.444 0.973 1.00 0.33 H new ATOM 0 HG21 THR A 20 -5.138 -1.151 0.681 1.00 0.40 H new ATOM 0 HG22 THR A 20 -4.850 -1.203 -1.075 1.00 0.40 H new ATOM 0 HG23 THR A 20 -3.475 -1.229 0.054 1.00 0.40 H new ATOM 275 N CYS A 21 -3.628 3.393 -2.179 1.00 0.22 N ATOM 276 CA CYS A 21 -3.456 4.838 -2.154 1.00 0.21 C ATOM 277 C CYS A 21 -4.796 5.533 -2.375 1.00 0.22 C ATOM 278 O CYS A 21 -5.452 5.366 -3.408 1.00 0.31 O ATOM 279 CB CYS A 21 -2.405 5.274 -3.183 1.00 0.25 C ATOM 280 SG CYS A 21 -0.813 5.424 -2.317 1.00 0.23 S ATOM 0 H CYS A 21 -4.043 3.026 -3.036 1.00 0.22 H new ATOM 0 HA CYS A 21 -3.089 5.136 -1.172 1.00 0.21 H new ATOM 0 HB2 CYS A 21 -2.334 4.545 -3.990 1.00 0.25 H new ATOM 0 HB3 CYS A 21 -2.685 6.225 -3.636 1.00 0.25 H new ATOM 285 N GLU A 22 -5.201 6.286 -1.365 1.00 0.21 N ATOM 286 CA GLU A 22 -6.447 7.000 -1.375 1.00 0.25 C ATOM 287 C GLU A 22 -6.228 8.349 -0.708 1.00 0.26 C ATOM 288 O GLU A 22 -5.582 8.443 0.335 1.00 0.32 O ATOM 289 CB GLU A 22 -7.525 6.190 -0.633 1.00 0.30 C ATOM 290 CG GLU A 22 -6.916 5.482 0.594 1.00 0.27 C ATOM 291 CD GLU A 22 -6.749 3.982 0.335 1.00 0.30 C ATOM 292 OE1 GLU A 22 -6.225 3.629 -0.706 1.00 0.44 O ATOM 293 OE2 GLU A 22 -7.132 3.200 1.194 1.00 0.36 O ATOM 0 H GLU A 22 -4.660 6.414 -0.510 1.00 0.21 H new ATOM 0 HA GLU A 22 -6.790 7.150 -2.399 1.00 0.25 H new ATOM 0 HB2 GLU A 22 -8.332 6.851 -0.316 1.00 0.30 H new ATOM 0 HB3 GLU A 22 -7.963 5.453 -1.306 1.00 0.30 H new ATOM 0 HG2 GLU A 22 -5.948 5.924 0.830 1.00 0.27 H new ATOM 0 HG3 GLU A 22 -7.557 5.636 1.462 1.00 0.27 H new ATOM 300 N ASN A 23 -6.733 9.380 -1.343 1.00 0.35 N ATOM 301 CA ASN A 23 -6.586 10.756 -0.848 1.00 0.43 C ATOM 302 C ASN A 23 -5.173 11.000 -0.313 1.00 0.37 C ATOM 303 O ASN A 23 -4.990 11.542 0.776 1.00 0.41 O ATOM 304 CB ASN A 23 -7.627 11.058 0.243 1.00 0.54 C ATOM 305 CG ASN A 23 -7.882 9.833 1.113 1.00 0.56 C ATOM 306 OD1 ASN A 23 -8.753 8.946 0.735 1.00 0.74 O flip ATOM 307 ND2 ASN A 23 -7.282 9.687 2.174 1.00 0.68 N flip ATOM 0 H ASN A 23 -7.257 9.305 -2.215 1.00 0.35 H new ATOM 0 HA ASN A 23 -6.756 11.431 -1.687 1.00 0.43 H new ATOM 0 HB2 ASN A 23 -7.278 11.883 0.864 1.00 0.54 H new ATOM 0 HB3 ASN A 23 -8.560 11.380 -0.220 1.00 0.54 H new ATOM 0 HD21 ASN A 23 -6.598 10.382 2.473 1.00 0.68 H new ATOM 0 HD22 ASN A 23 -7.468 8.871 2.757 1.00 0.68 H new ATOM 314 N GLU A 24 -4.185 10.594 -1.104 1.00 0.35 N ATOM 315 CA GLU A 24 -2.776 10.766 -0.745 1.00 0.35 C ATOM 316 C GLU A 24 -2.376 9.890 0.444 1.00 0.31 C ATOM 317 O GLU A 24 -1.243 9.966 0.921 1.00 0.37 O ATOM 318 CB GLU A 24 -2.463 12.243 -0.455 1.00 0.41 C ATOM 319 CG GLU A 24 -2.481 13.050 -1.765 1.00 0.45 C ATOM 320 CD GLU A 24 -1.925 12.220 -2.920 1.00 0.45 C ATOM 321 OE1 GLU A 24 -0.720 12.012 -2.962 1.00 0.52 O ATOM 322 OE2 GLU A 24 -2.709 11.787 -3.747 1.00 0.56 O ATOM 0 H GLU A 24 -4.333 10.140 -2.005 1.00 0.35 H new ATOM 0 HA GLU A 24 -2.184 10.444 -1.602 1.00 0.35 H new ATOM 0 HB2 GLU A 24 -3.196 12.649 0.242 1.00 0.41 H new ATOM 0 HB3 GLU A 24 -1.487 12.330 0.022 1.00 0.41 H new ATOM 0 HG2 GLU A 24 -3.501 13.361 -1.992 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -1.890 13.958 -1.646 1.00 0.45 H new ATOM 329 N VAL A 25 -3.294 9.047 0.908 1.00 0.28 N ATOM 330 CA VAL A 25 -2.993 8.162 2.027 1.00 0.28 C ATOM 331 C VAL A 25 -2.625 6.777 1.502 1.00 0.26 C ATOM 332 O VAL A 25 -3.494 5.979 1.140 1.00 0.33 O ATOM 333 CB VAL A 25 -4.196 8.070 2.973 1.00 0.35 C ATOM 334 CG1 VAL A 25 -3.931 7.008 4.041 1.00 0.40 C ATOM 335 CG2 VAL A 25 -4.413 9.424 3.653 1.00 0.52 C ATOM 0 H VAL A 25 -4.238 8.959 0.533 1.00 0.28 H new ATOM 0 HA VAL A 25 -2.148 8.568 2.584 1.00 0.28 H new ATOM 0 HB VAL A 25 -5.083 7.798 2.402 1.00 0.35 H new ATOM 0 HG11 VAL A 25 -4.788 6.945 4.712 1.00 0.40 H new ATOM 0 HG12 VAL A 25 -3.773 6.042 3.562 1.00 0.40 H new ATOM 0 HG13 VAL A 25 -3.043 7.279 4.611 1.00 0.40 H new ATOM 0 HG21 VAL A 25 -5.268 9.360 4.326 1.00 0.52 H new ATOM 0 HG22 VAL A 25 -3.523 9.692 4.222 1.00 0.52 H new ATOM 0 HG23 VAL A 25 -4.603 10.185 2.896 1.00 0.52 H new ATOM 345 N CYS A 26 -1.326 6.510 1.446 1.00 0.23 N ATOM 346 CA CYS A 26 -0.836 5.234 0.950 1.00 0.23 C ATOM 347 C CYS A 26 -0.663 4.229 2.085 1.00 0.25 C ATOM 348 O CYS A 26 -0.044 4.526 3.107 1.00 0.29 O ATOM 349 CB CYS A 26 0.503 5.435 0.236 1.00 0.26 C ATOM 350 SG CYS A 26 1.868 5.121 1.380 1.00 0.32 S ATOM 0 H CYS A 26 -0.596 7.160 1.738 1.00 0.23 H new ATOM 0 HA CYS A 26 -1.572 4.838 0.251 1.00 0.23 H new ATOM 0 HB2 CYS A 26 0.573 4.763 -0.619 1.00 0.26 H new ATOM 0 HB3 CYS A 26 0.569 6.452 -0.151 1.00 0.26 H new ATOM 355 N LYS A 27 -1.209 3.033 1.894 1.00 0.26 N ATOM 356 CA LYS A 27 -1.098 1.971 2.899 1.00 0.29 C ATOM 357 C LYS A 27 -1.122 0.605 2.219 1.00 0.29 C ATOM 358 O LYS A 27 -1.724 0.448 1.154 1.00 0.37 O ATOM 359 CB LYS A 27 -2.260 2.014 3.911 1.00 0.33 C ATOM 360 CG LYS A 27 -2.688 3.450 4.237 1.00 0.33 C ATOM 361 CD LYS A 27 -4.219 3.522 4.251 1.00 0.38 C ATOM 362 CE LYS A 27 -4.737 3.667 2.817 1.00 0.42 C ATOM 363 NZ LYS A 27 -5.309 2.369 2.356 1.00 0.35 N ATOM 0 H LYS A 27 -1.731 2.771 1.058 1.00 0.26 H new ATOM 0 HA LYS A 27 -0.158 2.130 3.427 1.00 0.29 H new ATOM 0 HB2 LYS A 27 -3.111 1.465 3.508 1.00 0.33 H new ATOM 0 HB3 LYS A 27 -1.960 1.508 4.829 1.00 0.33 H new ATOM 0 HG2 LYS A 27 -2.288 3.752 5.205 1.00 0.33 H new ATOM 0 HG3 LYS A 27 -2.285 4.141 3.496 1.00 0.33 H new ATOM 0 HD2 LYS A 27 -4.632 2.623 4.709 1.00 0.38 H new ATOM 0 HD3 LYS A 27 -4.548 4.367 4.855 1.00 0.38 H new ATOM 0 HE2 LYS A 27 -5.497 4.447 2.772 1.00 0.42 H new ATOM 0 HE3 LYS A 27 -3.926 3.973 2.156 1.00 0.42 H new ATOM 0 HZ1 LYS A 27 -4.665 1.931 1.666 1.00 0.35 H new ATOM 0 HZ2 LYS A 27 -5.428 1.733 3.170 1.00 0.35 H new ATOM 0 HZ3 LYS A 27 -6.233 2.536 1.909 1.00 0.35 H new ATOM 377 N CYS A 28 -0.514 -0.391 2.852 1.00 0.27 N ATOM 378 CA CYS A 28 -0.533 -1.745 2.306 1.00 0.27 C ATOM 379 C CYS A 28 -1.751 -2.458 2.883 1.00 0.28 C ATOM 380 O CYS A 28 -1.747 -2.869 4.043 1.00 0.35 O ATOM 381 CB CYS A 28 0.751 -2.497 2.671 1.00 0.30 C ATOM 382 SG CYS A 28 1.306 -3.458 1.241 1.00 0.30 S ATOM 0 H CYS A 28 -0.008 -0.291 3.732 1.00 0.27 H new ATOM 0 HA CYS A 28 -0.590 -1.711 1.218 1.00 0.27 H new ATOM 0 HB2 CYS A 28 1.526 -1.792 2.973 1.00 0.30 H new ATOM 0 HB3 CYS A 28 0.571 -3.157 3.520 1.00 0.30 H new ATOM 387 N ASN A 29 -2.810 -2.560 2.087 1.00 0.26 N ATOM 388 CA ASN A 29 -4.052 -3.184 2.560 1.00 0.30 C ATOM 389 C ASN A 29 -4.691 -4.033 1.469 1.00 0.29 C ATOM 390 O ASN A 29 -4.710 -3.650 0.303 1.00 0.31 O ATOM 391 CB ASN A 29 -5.077 -2.118 3.003 1.00 0.37 C ATOM 392 CG ASN A 29 -4.413 -0.914 3.672 1.00 0.41 C ATOM 393 OD1 ASN A 29 -4.873 0.216 3.503 1.00 0.58 O ATOM 394 ND2 ASN A 29 -3.370 -1.080 4.430 1.00 0.45 N ATOM 0 H ASN A 29 -2.840 -2.226 1.124 1.00 0.26 H new ATOM 0 HA ASN A 29 -3.784 -3.814 3.408 1.00 0.30 H new ATOM 0 HB2 ASN A 29 -5.645 -1.781 2.136 1.00 0.37 H new ATOM 0 HB3 ASN A 29 -5.789 -2.568 3.695 1.00 0.37 H new ATOM 0 HD21 ASN A 29 -2.935 -0.276 4.883 1.00 0.45 H new ATOM 0 HD22 ASN A 29 -2.986 -2.014 4.572 1.00 0.45 H new ATOM 401 N ILE A 30 -5.237 -5.172 1.852 1.00 0.33 N ATOM 402 CA ILE A 30 -5.896 -6.051 0.890 1.00 0.37 C ATOM 403 C ILE A 30 -7.287 -5.533 0.532 1.00 0.38 C ATOM 404 O ILE A 30 -8.019 -5.024 1.379 1.00 0.39 O ATOM 405 CB ILE A 30 -5.968 -7.497 1.416 1.00 0.43 C ATOM 406 CG1 ILE A 30 -5.685 -7.524 2.920 1.00 0.44 C ATOM 407 CG2 ILE A 30 -4.939 -8.369 0.690 1.00 0.48 C ATOM 408 CD1 ILE A 30 -4.191 -7.269 3.150 1.00 0.46 C ATOM 0 H ILE A 30 -5.240 -5.513 2.813 1.00 0.33 H new ATOM 0 HA ILE A 30 -5.295 -6.054 -0.019 1.00 0.37 H new ATOM 0 HB ILE A 30 -6.969 -7.887 1.231 1.00 0.43 H new ATOM 0 HG12 ILE A 30 -6.279 -6.765 3.429 1.00 0.44 H new ATOM 0 HG13 ILE A 30 -5.972 -8.488 3.340 1.00 0.44 H new ATOM 0 HG21 ILE A 30 -4.996 -9.390 1.068 1.00 0.48 H new ATOM 0 HG22 ILE A 30 -5.149 -8.365 -0.380 1.00 0.48 H new ATOM 0 HG23 ILE A 30 -3.939 -7.973 0.865 1.00 0.48 H new ATOM 0 HD11 ILE A 30 -3.979 -7.286 4.219 1.00 0.46 H new ATOM 0 HD12 ILE A 30 -3.609 -8.044 2.652 1.00 0.46 H new ATOM 0 HD13 ILE A 30 -3.921 -6.295 2.742 1.00 0.46 H new ATOM 420 N GLY A 31 -7.626 -5.670 -0.747 1.00 0.41 N ATOM 421 CA GLY A 31 -8.923 -5.219 -1.268 1.00 0.45 C ATOM 422 C GLY A 31 -8.778 -4.034 -2.232 1.00 0.42 C ATOM 423 O GLY A 31 -9.655 -3.796 -3.060 1.00 0.48 O ATOM 0 H GLY A 31 -7.019 -6.092 -1.450 1.00 0.41 H new ATOM 0 HA2 GLY A 31 -9.414 -6.046 -1.782 1.00 0.45 H new ATOM 0 HA3 GLY A 31 -9.567 -4.933 -0.437 1.00 0.45 H new ATOM 427 N LYS A 32 -7.663 -3.313 -2.133 1.00 0.36 N ATOM 428 CA LYS A 32 -7.404 -2.165 -3.015 1.00 0.35 C ATOM 429 C LYS A 32 -5.964 -2.223 -3.539 1.00 0.35 C ATOM 430 O LYS A 32 -5.014 -2.256 -2.758 1.00 0.39 O ATOM 431 CB LYS A 32 -7.637 -0.852 -2.248 1.00 0.35 C ATOM 432 CG LYS A 32 -7.668 0.334 -3.225 1.00 0.41 C ATOM 433 CD LYS A 32 -8.194 1.583 -2.500 1.00 0.48 C ATOM 434 CE LYS A 32 -7.891 2.842 -3.325 1.00 0.42 C ATOM 435 NZ LYS A 32 -6.540 3.356 -2.963 1.00 0.35 N ATOM 0 H LYS A 32 -6.924 -3.498 -1.455 1.00 0.36 H new ATOM 0 HA LYS A 32 -8.089 -2.204 -3.862 1.00 0.35 H new ATOM 0 HB2 LYS A 32 -8.577 -0.905 -1.699 1.00 0.35 H new ATOM 0 HB3 LYS A 32 -6.846 -0.706 -1.513 1.00 0.35 H new ATOM 0 HG2 LYS A 32 -6.668 0.522 -3.617 1.00 0.41 H new ATOM 0 HG3 LYS A 32 -8.306 0.100 -4.077 1.00 0.41 H new ATOM 0 HD2 LYS A 32 -9.269 1.494 -2.340 1.00 0.48 H new ATOM 0 HD3 LYS A 32 -7.731 1.664 -1.517 1.00 0.48 H new ATOM 0 HE2 LYS A 32 -7.931 2.611 -4.390 1.00 0.42 H new ATOM 0 HE3 LYS A 32 -8.646 3.605 -3.135 1.00 0.42 H new ATOM 0 HZ1 LYS A 32 -6.373 4.263 -3.444 1.00 0.35 H new ATOM 0 HZ2 LYS A 32 -6.486 3.494 -1.934 1.00 0.35 H new ATOM 0 HZ3 LYS A 32 -5.817 2.670 -3.259 1.00 0.35 H new ATOM 449 N LYS A 33 -5.803 -2.265 -4.862 1.00 0.43 N ATOM 450 CA LYS A 33 -4.464 -2.354 -5.462 1.00 0.47 C ATOM 451 C LYS A 33 -4.105 -1.091 -6.251 1.00 0.45 C ATOM 452 O LYS A 33 -4.465 -0.957 -7.426 1.00 0.50 O ATOM 453 CB LYS A 33 -4.410 -3.571 -6.396 1.00 0.58 C ATOM 454 CG LYS A 33 -3.009 -4.203 -6.374 1.00 0.67 C ATOM 455 CD LYS A 33 -1.966 -3.218 -6.925 1.00 0.61 C ATOM 456 CE LYS A 33 -2.254 -2.903 -8.398 1.00 0.57 C ATOM 457 NZ LYS A 33 -2.514 -1.442 -8.550 1.00 0.50 N ATOM 0 H LYS A 33 -6.570 -2.239 -5.534 1.00 0.43 H new ATOM 0 HA LYS A 33 -3.740 -2.458 -4.654 1.00 0.47 H new ATOM 0 HB2 LYS A 33 -5.153 -4.307 -6.088 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -4.663 -3.269 -7.412 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -2.747 -4.486 -5.355 1.00 0.67 H new ATOM 0 HG3 LYS A 33 -3.006 -5.116 -6.969 1.00 0.67 H new ATOM 0 HD2 LYS A 33 -1.981 -2.298 -6.340 1.00 0.61 H new ATOM 0 HD3 LYS A 33 -0.967 -3.643 -6.826 1.00 0.61 H new ATOM 0 HE2 LYS A 33 -1.407 -3.199 -9.017 1.00 0.57 H new ATOM 0 HE3 LYS A 33 -3.116 -3.475 -8.742 1.00 0.57 H new ATOM 0 HZ1 LYS A 33 -2.261 -1.143 -9.513 1.00 0.50 H new ATOM 0 HZ2 LYS A 33 -3.522 -1.249 -8.381 1.00 0.50 H new ATOM 0 HZ3 LYS A 33 -1.941 -0.914 -7.862 1.00 0.50 H new ATOM 471 N ASP A 34 -3.364 -0.186 -5.618 1.00 0.42 N ATOM 472 CA ASP A 34 -2.941 1.044 -6.286 1.00 0.45 C ATOM 473 C ASP A 34 -1.529 0.893 -6.866 1.00 0.57 C ATOM 474 O ASP A 34 -0.865 1.901 -7.054 1.00 0.94 O ATOM 475 CB ASP A 34 -2.981 2.203 -5.290 1.00 0.43 C ATOM 476 CG ASP A 34 -4.422 2.529 -4.942 1.00 0.38 C ATOM 477 OD1 ASP A 34 -5.068 3.204 -5.721 1.00 0.93 O ATOM 478 OD2 ASP A 34 -4.862 2.101 -3.888 1.00 0.42 O ATOM 479 OXT ASP A 34 -1.138 -0.234 -7.128 1.00 0.59 O ATOM 0 H ASP A 34 -3.046 -0.278 -4.653 1.00 0.42 H new ATOM 0 HA ASP A 34 -3.624 1.249 -7.110 1.00 0.45 H new ATOM 0 HB2 ASP A 34 -2.430 1.939 -4.388 1.00 0.43 H new ATOM 0 HB3 ASP A 34 -2.493 3.079 -5.717 1.00 0.43 H new TER 484 ASP A 34