USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 235 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 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ -153:sc= 0.923 (180deg=0.0629) USER MOD Single : A 32 HIS : no HD1:sc= -0.167 X(o=-0.17,f=-0.05) USER MOD Single : A 33 LYS NZ :NH3+ 164:sc= -0.0363 (180deg=-0.347) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.0234 K(o=-0.023,f=-1) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -1.19 K(o=-1.2,f=-2!) USER MOD Single : A 48 LYS NZ :NH3+ 157:sc= -0.0726 (180deg=-0.415) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -7.662 4.809 9.836 1.00 6.87 N ATOM 2 CA LYS A 30 -8.973 4.919 9.161 1.00 6.05 C ATOM 3 C LYS A 30 -8.828 5.661 7.837 1.00 5.43 C ATOM 4 O LYS A 30 -8.498 6.847 7.818 1.00 5.79 O ATOM 5 CB LYS A 30 -9.980 5.651 10.055 1.00 6.42 C ATOM 6 CG LYS A 30 -11.357 5.801 9.423 1.00 6.80 C ATOM 7 CD LYS A 30 -12.098 4.472 9.359 1.00 7.46 C ATOM 8 CE LYS A 30 -13.345 4.565 8.492 1.00 8.19 C ATOM 9 NZ LYS A 30 -14.128 5.797 8.779 1.00 8.70 N ATOM 0 HA LYS A 30 -9.341 3.911 8.967 1.00 6.05 H new ATOM 0 HB2 LYS A 30 -10.078 5.110 10.996 1.00 6.42 H new ATOM 0 HB3 LYS A 30 -9.589 6.640 10.295 1.00 6.42 H new ATOM 0 HG2 LYS A 30 -11.944 6.517 9.997 1.00 6.80 H new ATOM 0 HG3 LYS A 30 -11.253 6.208 8.417 1.00 6.80 H new ATOM 0 HD2 LYS A 30 -11.435 3.704 8.961 1.00 7.46 H new ATOM 0 HD3 LYS A 30 -12.377 4.162 10.366 1.00 7.46 H new ATOM 0 HE2 LYS A 30 -13.058 4.554 7.441 1.00 8.19 H new ATOM 0 HE3 LYS A 30 -13.971 3.689 8.661 1.00 8.19 H new ATOM 0 HZ1 LYS A 30 -15.130 5.632 8.552 1.00 8.70 H new ATOM 0 HZ2 LYS A 30 -14.036 6.040 9.786 1.00 8.70 H new ATOM 0 HZ3 LYS A 30 -13.766 6.581 8.199 1.00 8.70 H new ATOM 23 N GLU A 31 -9.051 4.942 6.738 1.00 4.89 N ATOM 24 CA GLU A 31 -9.061 5.536 5.401 1.00 4.69 C ATOM 25 C GLU A 31 -7.733 6.221 5.087 1.00 4.24 C ATOM 26 O GLU A 31 -7.699 7.373 4.655 1.00 4.32 O ATOM 27 CB GLU A 31 -10.228 6.524 5.280 1.00 4.93 C ATOM 28 CG GLU A 31 -11.571 5.876 5.570 1.00 5.36 C ATOM 29 CD GLU A 31 -12.697 6.873 5.714 1.00 5.66 C ATOM 30 OE1 GLU A 31 -12.856 7.436 6.817 1.00 5.90 O ATOM 31 OE2 GLU A 31 -13.401 7.128 4.711 1.00 5.95 O ATOM 0 H GLU A 31 -9.229 3.938 6.748 1.00 4.89 H new ATOM 0 HA GLU A 31 -9.195 4.739 4.670 1.00 4.69 H new ATOM 0 HB2 GLU A 31 -10.071 7.353 5.971 1.00 4.93 H new ATOM 0 HB3 GLU A 31 -10.241 6.945 4.275 1.00 4.93 H new ATOM 0 HG2 GLU A 31 -11.812 5.180 4.766 1.00 5.36 H new ATOM 0 HG3 GLU A 31 -11.494 5.291 6.486 1.00 5.36 H new ATOM 38 N HIS A 32 -6.638 5.509 5.323 1.00 3.99 N ATOM 39 CA HIS A 32 -5.311 6.044 5.051 1.00 3.72 C ATOM 40 C HIS A 32 -4.817 5.638 3.672 1.00 3.28 C ATOM 41 O HIS A 32 -5.185 4.582 3.147 1.00 3.48 O ATOM 42 CB HIS A 32 -4.304 5.579 6.106 1.00 4.19 C ATOM 43 CG HIS A 32 -4.271 6.437 7.330 1.00 4.51 C ATOM 44 ND1 HIS A 32 -3.494 6.147 8.427 1.00 5.02 N ATOM 45 CD2 HIS A 32 -4.912 7.594 7.619 1.00 4.92 C ATOM 46 CE1 HIS A 32 -3.658 7.084 9.339 1.00 5.59 C ATOM 47 NE2 HIS A 32 -4.514 7.974 8.874 1.00 5.58 N ATOM 0 H HIS A 32 -6.643 4.562 5.701 1.00 3.99 H new ATOM 0 HA HIS A 32 -5.394 7.130 5.087 1.00 3.72 H new ATOM 0 HB2 HIS A 32 -4.544 4.556 6.397 1.00 4.19 H new ATOM 0 HB3 HIS A 32 -3.309 5.559 5.661 1.00 4.19 H new ATOM 0 HD2 HIS A 32 -5.607 8.119 6.980 1.00 4.92 H new ATOM 0 HE1 HIS A 32 -3.174 7.118 10.304 1.00 5.59 H new ATOM 0 HE2 HIS A 32 -4.828 8.809 9.368 1.00 5.58 H new ATOM 56 N LYS A 33 -3.989 6.492 3.098 1.00 2.89 N ATOM 57 CA LYS A 33 -3.325 6.215 1.838 1.00 2.52 C ATOM 58 C LYS A 33 -1.828 6.403 2.024 1.00 1.99 C ATOM 59 O LYS A 33 -1.400 6.970 3.034 1.00 2.02 O ATOM 60 CB LYS A 33 -3.836 7.145 0.732 1.00 2.75 C ATOM 61 CG LYS A 33 -3.464 8.605 0.941 1.00 3.08 C ATOM 62 CD LYS A 33 -3.900 9.472 -0.230 1.00 3.49 C ATOM 63 CE LYS A 33 -5.412 9.572 -0.321 1.00 3.96 C ATOM 64 NZ LYS A 33 -6.004 10.184 0.899 1.00 4.45 N ATOM 0 H LYS A 33 -3.757 7.402 3.496 1.00 2.89 H new ATOM 0 HA LYS A 33 -3.541 5.189 1.538 1.00 2.52 H new ATOM 0 HB2 LYS A 33 -3.436 6.811 -0.225 1.00 2.75 H new ATOM 0 HB3 LYS A 33 -4.921 7.061 0.671 1.00 2.75 H new ATOM 0 HG2 LYS A 33 -3.928 8.971 1.857 1.00 3.08 H new ATOM 0 HG3 LYS A 33 -2.386 8.690 1.074 1.00 3.08 H new ATOM 0 HD2 LYS A 33 -3.475 10.470 -0.122 1.00 3.49 H new ATOM 0 HD3 LYS A 33 -3.506 9.056 -1.157 1.00 3.49 H new ATOM 0 HE2 LYS A 33 -5.684 10.166 -1.193 1.00 3.96 H new ATOM 0 HE3 LYS A 33 -5.833 8.577 -0.469 1.00 3.96 H new ATOM 0 HZ1 LYS A 33 -6.980 10.482 0.699 1.00 4.45 H new ATOM 0 HZ2 LYS A 33 -6.006 9.487 1.671 1.00 4.45 H new ATOM 0 HZ3 LYS A 33 -5.440 11.011 1.181 1.00 4.45 H new ATOM 78 N CYS A 34 -1.036 5.920 1.080 1.00 1.69 N ATOM 79 CA CYS A 34 0.404 6.088 1.147 1.00 1.29 C ATOM 80 C CYS A 34 0.756 7.578 1.184 1.00 1.25 C ATOM 81 O CYS A 34 0.307 8.336 0.328 1.00 1.64 O ATOM 82 CB CYS A 34 1.062 5.435 -0.064 1.00 1.30 C ATOM 83 SG CYS A 34 0.097 4.101 -0.810 1.00 1.39 S ATOM 0 H CYS A 34 -1.366 5.410 0.261 1.00 1.69 H new ATOM 0 HA CYS A 34 0.772 5.611 2.055 1.00 1.29 H new ATOM 0 HB2 CYS A 34 1.246 6.200 -0.819 1.00 1.30 H new ATOM 0 HB3 CYS A 34 2.034 5.041 0.234 1.00 1.30 H new ATOM 88 N PRO A 35 1.545 8.011 2.180 1.00 1.27 N ATOM 89 CA PRO A 35 1.822 9.432 2.435 1.00 1.57 C ATOM 90 C PRO A 35 2.159 10.229 1.172 1.00 1.54 C ATOM 91 O PRO A 35 1.562 11.278 0.914 1.00 1.89 O ATOM 92 CB PRO A 35 3.028 9.403 3.393 1.00 2.10 C ATOM 93 CG PRO A 35 3.446 7.971 3.489 1.00 2.23 C ATOM 94 CD PRO A 35 2.239 7.153 3.141 1.00 1.55 C ATOM 0 HA PRO A 35 0.943 9.933 2.841 1.00 1.57 H new ATOM 0 HB2 PRO A 35 3.841 10.022 3.015 1.00 2.10 H new ATOM 0 HB3 PRO A 35 2.757 9.797 4.373 1.00 2.10 H new ATOM 0 HG2 PRO A 35 4.268 7.760 2.805 1.00 2.23 H new ATOM 0 HG3 PRO A 35 3.798 7.736 4.493 1.00 2.23 H new ATOM 0 HD2 PRO A 35 2.511 6.192 2.705 1.00 1.55 H new ATOM 0 HD3 PRO A 35 1.624 6.943 4.016 1.00 1.55 H new ATOM 102 N HIS A 36 3.109 9.732 0.391 1.00 1.67 N ATOM 103 CA HIS A 36 3.562 10.433 -0.803 1.00 2.05 C ATOM 104 C HIS A 36 2.957 9.819 -2.070 1.00 1.57 C ATOM 105 O HIS A 36 3.125 10.344 -3.173 1.00 1.95 O ATOM 106 CB HIS A 36 5.090 10.405 -0.867 1.00 2.81 C ATOM 107 CG HIS A 36 5.683 11.496 -1.699 1.00 3.37 C ATOM 108 ND1 HIS A 36 6.348 11.264 -2.882 1.00 3.96 N ATOM 109 CD2 HIS A 36 5.725 12.832 -1.499 1.00 3.98 C ATOM 110 CE1 HIS A 36 6.776 12.410 -3.375 1.00 4.68 C ATOM 111 NE2 HIS A 36 6.412 13.376 -2.554 1.00 4.73 N ATOM 0 H HIS A 36 3.581 8.845 0.563 1.00 1.67 H new ATOM 0 HA HIS A 36 3.225 11.468 -0.747 1.00 2.05 H new ATOM 0 HB2 HIS A 36 5.487 10.477 0.145 1.00 2.81 H new ATOM 0 HB3 HIS A 36 5.409 9.443 -1.267 1.00 2.81 H new ATOM 0 HD2 HIS A 36 5.298 13.370 -0.665 1.00 3.98 H new ATOM 0 HE1 HIS A 36 7.330 12.536 -4.294 1.00 4.68 H new ATOM 0 HE2 HIS A 36 6.610 14.368 -2.683 1.00 4.73 H new ATOM 120 N CYS A 37 2.264 8.699 -1.904 1.00 0.99 N ATOM 121 CA CYS A 37 1.739 7.937 -3.031 1.00 0.65 C ATOM 122 C CYS A 37 0.215 7.827 -2.965 1.00 0.71 C ATOM 123 O CYS A 37 -0.335 7.120 -2.124 1.00 1.17 O ATOM 124 CB CYS A 37 2.385 6.550 -3.044 1.00 0.87 C ATOM 125 SG CYS A 37 1.530 5.321 -4.049 1.00 1.15 S ATOM 0 H CYS A 37 2.051 8.295 -0.992 1.00 0.99 H new ATOM 0 HA CYS A 37 1.984 8.459 -3.956 1.00 0.65 H new ATOM 0 HB2 CYS A 37 3.408 6.646 -3.407 1.00 0.87 H new ATOM 0 HB3 CYS A 37 2.443 6.183 -2.019 1.00 0.87 H new ATOM 130 N ASP A 38 -0.458 8.513 -3.873 1.00 0.86 N ATOM 131 CA ASP A 38 -1.919 8.569 -3.871 1.00 1.39 C ATOM 132 C ASP A 38 -2.537 7.372 -4.591 1.00 1.35 C ATOM 133 O ASP A 38 -3.762 7.272 -4.706 1.00 1.67 O ATOM 134 CB ASP A 38 -2.395 9.860 -4.540 1.00 1.93 C ATOM 135 CG ASP A 38 -2.025 9.919 -6.011 1.00 2.68 C ATOM 136 OD1 ASP A 38 -0.855 10.228 -6.322 1.00 3.24 O ATOM 137 OD2 ASP A 38 -2.896 9.650 -6.863 1.00 3.17 O ATOM 0 H ASP A 38 -0.018 9.043 -4.626 1.00 0.86 H new ATOM 0 HA ASP A 38 -2.243 8.544 -2.831 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -3.477 9.942 -4.437 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -1.960 10.716 -4.024 1.00 1.93 H new ATOM 142 N LYS A 39 -1.700 6.463 -5.073 1.00 1.12 N ATOM 143 CA LYS A 39 -2.189 5.319 -5.833 1.00 1.22 C ATOM 144 C LYS A 39 -2.090 4.018 -5.033 1.00 1.24 C ATOM 145 O LYS A 39 -1.148 3.803 -4.252 1.00 1.35 O ATOM 146 CB LYS A 39 -1.460 5.209 -7.178 1.00 1.34 C ATOM 147 CG LYS A 39 0.053 5.227 -7.072 1.00 1.42 C ATOM 148 CD LYS A 39 0.692 5.448 -8.432 1.00 1.58 C ATOM 149 CE LYS A 39 2.208 5.470 -8.343 1.00 2.13 C ATOM 150 NZ LYS A 39 2.831 5.854 -9.635 1.00 2.64 N ATOM 0 H LYS A 39 -0.688 6.494 -4.953 1.00 1.12 H new ATOM 0 HA LYS A 39 -3.247 5.485 -6.035 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -1.767 4.286 -7.670 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -1.777 6.032 -7.818 1.00 1.34 H new ATOM 0 HG2 LYS A 39 0.364 6.017 -6.388 1.00 1.42 H new ATOM 0 HG3 LYS A 39 0.403 4.284 -6.651 1.00 1.42 H new ATOM 0 HD2 LYS A 39 0.379 4.658 -9.114 1.00 1.58 H new ATOM 0 HD3 LYS A 39 0.338 6.390 -8.852 1.00 1.58 H new ATOM 0 HE2 LYS A 39 2.516 6.172 -7.568 1.00 2.13 H new ATOM 0 HE3 LYS A 39 2.569 4.486 -8.044 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 3.866 5.858 -9.534 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 2.557 5.170 -10.369 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 2.507 6.804 -9.908 1.00 2.64 H new ATOM 164 N LYS A 40 -3.087 3.165 -5.235 1.00 1.35 N ATOM 165 CA LYS A 40 -3.247 1.929 -4.481 1.00 1.51 C ATOM 166 C LYS A 40 -4.021 0.906 -5.317 1.00 1.39 C ATOM 167 O LYS A 40 -4.914 1.276 -6.076 1.00 1.52 O ATOM 168 CB LYS A 40 -3.988 2.246 -3.176 1.00 1.95 C ATOM 169 CG LYS A 40 -4.655 1.054 -2.505 1.00 2.36 C ATOM 170 CD LYS A 40 -5.311 1.450 -1.188 1.00 2.82 C ATOM 171 CE LYS A 40 -6.215 2.669 -1.347 1.00 3.15 C ATOM 172 NZ LYS A 40 -7.394 2.397 -2.214 1.00 3.47 N ATOM 0 H LYS A 40 -3.814 3.314 -5.934 1.00 1.35 H new ATOM 0 HA LYS A 40 -2.273 1.500 -4.245 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -3.282 2.690 -2.474 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -4.748 2.999 -3.382 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -5.405 0.631 -3.174 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -3.914 0.275 -2.324 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -5.895 0.612 -0.807 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -4.540 1.664 -0.448 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -6.558 2.993 -0.364 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -5.639 3.491 -1.771 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -7.975 3.256 -2.289 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -7.071 2.114 -3.161 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -7.961 1.631 -1.798 1.00 3.47 H new ATOM 186 N PHE A 41 -3.671 -0.369 -5.184 1.00 1.36 N ATOM 187 CA PHE A 41 -4.300 -1.424 -5.978 1.00 1.38 C ATOM 188 C PHE A 41 -5.339 -2.180 -5.156 1.00 1.23 C ATOM 189 O PHE A 41 -5.824 -1.677 -4.139 1.00 1.33 O ATOM 190 CB PHE A 41 -3.249 -2.414 -6.491 1.00 1.59 C ATOM 191 CG PHE A 41 -2.056 -1.766 -7.124 1.00 1.50 C ATOM 192 CD1 PHE A 41 -2.165 -1.171 -8.369 1.00 1.78 C ATOM 193 CD2 PHE A 41 -0.831 -1.736 -6.476 1.00 1.77 C ATOM 194 CE1 PHE A 41 -1.078 -0.568 -8.963 1.00 2.12 C ATOM 195 CE2 PHE A 41 0.265 -1.133 -7.068 1.00 2.08 C ATOM 196 CZ PHE A 41 0.174 -0.583 -8.285 1.00 2.17 C ATOM 0 H PHE A 41 -2.956 -0.699 -4.535 1.00 1.36 H new ATOM 0 HA PHE A 41 -4.793 -0.947 -6.825 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -2.914 -3.035 -5.660 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -3.716 -3.079 -7.217 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -3.115 -1.180 -8.882 1.00 1.78 H new ATOM 0 HD2 PHE A 41 -0.731 -2.187 -5.500 1.00 1.77 H new ATOM 0 HE1 PHE A 41 -1.174 -0.092 -9.927 1.00 2.12 H new ATOM 0 HE2 PHE A 41 1.207 -1.106 -6.541 1.00 2.08 H new ATOM 0 HZ PHE A 41 1.048 -0.152 -8.751 1.00 2.17 H new ATOM 206 N ASN A 42 -5.676 -3.386 -5.612 1.00 1.22 N ATOM 207 CA ASN A 42 -6.608 -4.265 -4.904 1.00 1.27 C ATOM 208 C ASN A 42 -6.137 -4.539 -3.479 1.00 1.10 C ATOM 209 O ASN A 42 -4.941 -4.536 -3.196 1.00 0.82 O ATOM 210 CB ASN A 42 -6.782 -5.577 -5.671 1.00 1.38 C ATOM 211 CG ASN A 42 -7.634 -5.402 -6.910 1.00 1.96 C ATOM 212 OD1 ASN A 42 -8.582 -4.614 -6.918 1.00 2.62 O ATOM 213 ND2 ASN A 42 -7.301 -6.123 -7.968 1.00 2.54 N ATOM 0 H ASN A 42 -5.312 -3.781 -6.479 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.572 -3.759 -4.845 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -5.803 -5.963 -5.956 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -7.240 -6.320 -5.018 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -7.836 -6.038 -8.832 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -6.509 -6.764 -7.920 1.00 2.54 H new ATOM 220 N GLN A 43 -7.084 -4.797 -2.595 1.00 1.58 N ATOM 221 CA GLN A 43 -6.822 -4.782 -1.165 1.00 1.83 C ATOM 222 C GLN A 43 -6.410 -6.149 -0.612 1.00 1.49 C ATOM 223 O GLN A 43 -5.769 -6.217 0.439 1.00 1.67 O ATOM 224 CB GLN A 43 -8.058 -4.263 -0.428 1.00 2.54 C ATOM 225 CG GLN A 43 -8.547 -2.918 -0.955 1.00 3.27 C ATOM 226 CD GLN A 43 -9.746 -2.388 -0.191 1.00 3.84 C ATOM 227 OE1 GLN A 43 -10.891 -2.682 -0.528 1.00 4.35 O ATOM 228 NE2 GLN A 43 -9.495 -1.593 0.838 1.00 4.23 N ATOM 0 H GLN A 43 -8.048 -5.021 -2.843 1.00 1.58 H new ATOM 0 HA GLN A 43 -5.974 -4.117 -0.999 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -8.861 -4.995 -0.517 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -7.828 -4.169 0.633 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -7.735 -2.193 -0.896 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -8.809 -3.019 -2.008 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -8.531 -1.371 1.088 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -10.265 -1.202 1.381 1.00 4.23 H new ATOM 237 N VAL A 44 -6.763 -7.230 -1.303 1.00 1.21 N ATOM 238 CA VAL A 44 -6.475 -8.572 -0.789 1.00 1.03 C ATOM 239 C VAL A 44 -4.980 -8.876 -0.817 1.00 0.76 C ATOM 240 O VAL A 44 -4.333 -8.919 0.225 1.00 0.82 O ATOM 241 CB VAL A 44 -7.225 -9.672 -1.577 1.00 1.23 C ATOM 242 CG1 VAL A 44 -6.900 -11.056 -1.030 1.00 1.48 C ATOM 243 CG2 VAL A 44 -8.724 -9.432 -1.543 1.00 1.81 C ATOM 0 H VAL A 44 -7.240 -7.209 -2.204 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.826 -8.578 0.243 1.00 1.03 H new ATOM 0 HB VAL A 44 -6.889 -9.626 -2.613 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -7.441 -11.810 -1.602 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -5.828 -11.237 -1.112 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -7.198 -11.113 0.017 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -9.231 -10.217 -2.103 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -9.071 -9.442 -0.510 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -8.948 -8.464 -1.992 1.00 1.81 H new ATOM 253 N GLY A 45 -4.435 -9.097 -2.001 1.00 0.72 N ATOM 254 CA GLY A 45 -3.026 -9.411 -2.124 1.00 0.88 C ATOM 255 C GLY A 45 -2.180 -8.185 -2.385 1.00 0.98 C ATOM 256 O GLY A 45 -1.215 -7.912 -1.663 1.00 1.05 O ATOM 0 H GLY A 45 -4.944 -9.065 -2.884 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.684 -9.896 -1.210 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -2.886 -10.125 -2.936 1.00 0.88 H new ATOM 260 N ASN A 46 -2.569 -7.441 -3.418 1.00 1.16 N ATOM 261 CA ASN A 46 -1.788 -6.311 -3.918 1.00 1.54 C ATOM 262 C ASN A 46 -1.471 -5.306 -2.823 1.00 1.33 C ATOM 263 O ASN A 46 -0.312 -4.971 -2.605 1.00 1.31 O ATOM 264 CB ASN A 46 -2.535 -5.605 -5.056 1.00 2.04 C ATOM 265 CG ASN A 46 -2.632 -6.436 -6.323 1.00 2.90 C ATOM 266 OD1 ASN A 46 -3.623 -6.366 -7.050 1.00 3.26 O ATOM 267 ND2 ASN A 46 -1.598 -7.206 -6.613 1.00 3.74 N ATOM 0 H ASN A 46 -3.435 -7.604 -3.932 1.00 1.16 H new ATOM 0 HA ASN A 46 -0.846 -6.715 -4.289 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -3.540 -5.352 -4.719 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -2.030 -4.666 -5.284 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -1.604 -7.768 -7.464 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -0.794 -7.238 -5.986 1.00 3.74 H new ATOM 274 N LEU A 47 -2.502 -4.837 -2.131 1.00 1.27 N ATOM 275 CA LEU A 47 -2.347 -3.792 -1.125 1.00 1.23 C ATOM 276 C LEU A 47 -1.368 -4.195 -0.027 1.00 0.93 C ATOM 277 O LEU A 47 -0.562 -3.379 0.412 1.00 0.89 O ATOM 278 CB LEU A 47 -3.702 -3.439 -0.506 1.00 1.43 C ATOM 279 CG LEU A 47 -3.662 -2.383 0.600 1.00 1.47 C ATOM 280 CD1 LEU A 47 -3.103 -1.072 0.070 1.00 1.64 C ATOM 281 CD2 LEU A 47 -5.053 -2.175 1.179 1.00 1.72 C ATOM 0 H LEU A 47 -3.460 -5.166 -2.249 1.00 1.27 H new ATOM 0 HA LEU A 47 -1.939 -2.917 -1.632 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -4.363 -3.087 -1.298 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -4.146 -4.349 -0.101 1.00 1.43 H new ATOM 0 HG LEU A 47 -3.004 -2.737 1.393 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -3.083 -0.334 0.872 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -2.091 -1.232 -0.301 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -3.734 -0.709 -0.741 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -5.011 -1.421 1.965 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -5.729 -1.841 0.392 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -5.418 -3.114 1.596 1.00 1.72 H new ATOM 293 N LYS A 48 -1.426 -5.447 0.407 1.00 0.78 N ATOM 294 CA LYS A 48 -0.570 -5.905 1.495 1.00 0.59 C ATOM 295 C LYS A 48 0.899 -5.836 1.083 1.00 0.52 C ATOM 296 O LYS A 48 1.767 -5.496 1.888 1.00 0.49 O ATOM 297 CB LYS A 48 -0.930 -7.330 1.914 1.00 0.61 C ATOM 298 CG LYS A 48 -2.416 -7.539 2.148 1.00 1.23 C ATOM 299 CD LYS A 48 -2.687 -8.831 2.903 1.00 1.75 C ATOM 300 CE LYS A 48 -2.471 -8.650 4.393 1.00 2.36 C ATOM 301 NZ LYS A 48 -3.497 -7.754 4.988 1.00 2.79 N ATOM 0 H LYS A 48 -2.050 -6.158 0.027 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.730 -5.246 2.348 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -0.591 -8.023 1.144 1.00 0.61 H new ATOM 0 HB3 LYS A 48 -0.389 -7.579 2.827 1.00 0.61 H new ATOM 0 HG2 LYS A 48 -2.818 -6.697 2.711 1.00 1.23 H new ATOM 0 HG3 LYS A 48 -2.936 -7.560 1.190 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -3.711 -9.156 2.718 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -2.031 -9.618 2.530 1.00 1.75 H new ATOM 0 HE2 LYS A 48 -2.504 -9.621 4.887 1.00 2.36 H new ATOM 0 HE3 LYS A 48 -1.478 -8.236 4.570 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 -3.577 -7.946 6.007 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 -3.218 -6.763 4.844 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -4.415 -7.925 4.530 1.00 2.79 H new ATOM 315 N ALA A 49 1.166 -6.146 -0.181 1.00 0.63 N ATOM 316 CA ALA A 49 2.516 -6.062 -0.718 1.00 0.71 C ATOM 317 C ALA A 49 2.852 -4.619 -1.081 1.00 0.73 C ATOM 318 O ALA A 49 4.006 -4.198 -1.011 1.00 0.74 O ATOM 319 CB ALA A 49 2.662 -6.967 -1.932 1.00 0.91 C ATOM 0 H ALA A 49 0.464 -6.458 -0.852 1.00 0.63 H new ATOM 0 HA ALA A 49 3.217 -6.398 0.046 1.00 0.71 H new ATOM 0 HB1 ALA A 49 3.677 -6.892 -2.321 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.459 -7.998 -1.644 1.00 0.91 H new ATOM 0 HB3 ALA A 49 1.955 -6.660 -2.702 1.00 0.91 H new ATOM 325 N HIS A 50 1.825 -3.870 -1.458 1.00 0.79 N ATOM 326 CA HIS A 50 1.974 -2.467 -1.818 1.00 0.87 C ATOM 327 C HIS A 50 2.356 -1.642 -0.593 1.00 0.71 C ATOM 328 O HIS A 50 3.216 -0.771 -0.663 1.00 0.67 O ATOM 329 CB HIS A 50 0.671 -1.947 -2.434 1.00 1.09 C ATOM 330 CG HIS A 50 0.780 -0.582 -3.039 1.00 1.12 C ATOM 331 ND1 HIS A 50 1.470 -0.314 -4.200 1.00 1.44 N ATOM 332 CD2 HIS A 50 0.254 0.599 -2.633 1.00 1.04 C ATOM 333 CE1 HIS A 50 1.348 0.989 -4.464 1.00 1.39 C ATOM 334 NE2 HIS A 50 0.618 1.596 -3.542 1.00 1.12 N ATOM 0 H HIS A 50 0.868 -4.217 -1.523 1.00 0.79 H new ATOM 0 HA HIS A 50 2.772 -2.372 -2.554 1.00 0.87 H new ATOM 0 HB2 HIS A 50 0.340 -2.647 -3.201 1.00 1.09 H new ATOM 0 HB3 HIS A 50 -0.100 -1.930 -1.664 1.00 1.09 H new ATOM 0 HD1 HIS A 50 1.985 -0.993 -4.761 1.00 1.44 H new ATOM 0 HD2 HIS A 50 -0.349 0.746 -1.749 1.00 1.04 H new ATOM 0 HE1 HIS A 50 1.787 1.483 -5.318 1.00 1.39 H new ATOM 342 N LEU A 51 1.717 -1.924 0.531 1.00 0.67 N ATOM 343 CA LEU A 51 2.060 -1.267 1.780 1.00 0.63 C ATOM 344 C LEU A 51 3.459 -1.677 2.215 1.00 0.48 C ATOM 345 O LEU A 51 4.211 -0.874 2.768 1.00 0.52 O ATOM 346 CB LEU A 51 1.043 -1.613 2.872 1.00 0.72 C ATOM 347 CG LEU A 51 -0.379 -1.100 2.625 1.00 1.02 C ATOM 348 CD1 LEU A 51 -1.307 -1.527 3.752 1.00 1.39 C ATOM 349 CD2 LEU A 51 -0.378 0.416 2.480 1.00 1.18 C ATOM 0 H LEU A 51 0.959 -2.603 0.603 1.00 0.67 H new ATOM 0 HA LEU A 51 2.038 -0.189 1.622 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.007 -2.697 2.982 1.00 0.72 H new ATOM 0 HB3 LEU A 51 1.399 -1.208 3.819 1.00 0.72 H new ATOM 0 HG LEU A 51 -0.746 -1.537 1.696 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -2.312 -1.153 3.557 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -1.330 -2.615 3.812 1.00 1.39 H new ATOM 0 HD13 LEU A 51 -0.945 -1.120 4.696 1.00 1.39 H new ATOM 0 HD21 LEU A 51 -1.396 0.765 2.305 1.00 1.18 H new ATOM 0 HD22 LEU A 51 0.009 0.869 3.393 1.00 1.18 H new ATOM 0 HD23 LEU A 51 0.253 0.701 1.638 1.00 1.18 H new ATOM 361 N LYS A 52 3.810 -2.926 1.933 1.00 0.42 N ATOM 362 CA LYS A 52 5.125 -3.447 2.273 1.00 0.43 C ATOM 363 C LYS A 52 6.224 -2.730 1.491 1.00 0.46 C ATOM 364 O LYS A 52 7.216 -2.300 2.070 1.00 0.56 O ATOM 365 CB LYS A 52 5.190 -4.953 2.011 1.00 0.55 C ATOM 366 CG LYS A 52 6.564 -5.558 2.256 1.00 1.02 C ATOM 367 CD LYS A 52 6.548 -7.069 2.085 1.00 1.66 C ATOM 368 CE LYS A 52 5.772 -7.754 3.201 1.00 2.14 C ATOM 369 NZ LYS A 52 5.734 -9.230 3.022 1.00 2.82 N ATOM 0 H LYS A 52 3.199 -3.597 1.468 1.00 0.42 H new ATOM 0 HA LYS A 52 5.289 -3.265 3.335 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.463 -5.455 2.649 1.00 0.55 H new ATOM 0 HB3 LYS A 52 4.896 -5.146 0.979 1.00 0.55 H new ATOM 0 HG2 LYS A 52 7.284 -5.120 1.564 1.00 1.02 H new ATOM 0 HG3 LYS A 52 6.898 -5.309 3.263 1.00 1.02 H new ATOM 0 HD2 LYS A 52 6.102 -7.322 1.123 1.00 1.66 H new ATOM 0 HD3 LYS A 52 7.571 -7.444 2.070 1.00 1.66 H new ATOM 0 HE2 LYS A 52 6.230 -7.516 4.161 1.00 2.14 H new ATOM 0 HE3 LYS A 52 4.754 -7.365 3.228 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 5.197 -9.661 3.802 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 5.274 -9.458 2.117 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 6.704 -9.605 3.022 1.00 2.82 H new ATOM 383 N ILE A 53 6.038 -2.578 0.186 1.00 0.49 N ATOM 384 CA ILE A 53 7.061 -1.960 -0.655 1.00 0.58 C ATOM 385 C ILE A 53 7.249 -0.480 -0.307 1.00 0.56 C ATOM 386 O ILE A 53 8.297 0.104 -0.582 1.00 0.66 O ATOM 387 CB ILE A 53 6.737 -2.117 -2.165 1.00 0.74 C ATOM 388 CG1 ILE A 53 7.894 -1.614 -3.026 1.00 1.49 C ATOM 389 CG2 ILE A 53 5.462 -1.379 -2.534 1.00 1.56 C ATOM 390 CD1 ILE A 53 9.170 -2.405 -2.845 1.00 2.10 C ATOM 0 H ILE A 53 5.197 -2.870 -0.312 1.00 0.49 H new ATOM 0 HA ILE A 53 7.995 -2.485 -0.453 1.00 0.58 H new ATOM 0 HB ILE A 53 6.590 -3.180 -2.358 1.00 0.74 H new ATOM 0 HG12 ILE A 53 7.599 -1.651 -4.075 1.00 1.49 H new ATOM 0 HG13 ILE A 53 8.087 -0.568 -2.786 1.00 1.49 H new ATOM 0 HG21 ILE A 53 5.262 -1.508 -3.598 1.00 1.56 H new ATOM 0 HG22 ILE A 53 4.629 -1.781 -1.957 1.00 1.56 H new ATOM 0 HG23 ILE A 53 5.579 -0.318 -2.313 1.00 1.56 H new ATOM 0 HD11 ILE A 53 9.948 -1.992 -3.487 1.00 2.10 H new ATOM 0 HD12 ILE A 53 9.489 -2.347 -1.804 1.00 2.10 H new ATOM 0 HD13 ILE A 53 8.993 -3.447 -3.113 1.00 2.10 H new ATOM 402 N HIS A 54 6.240 0.123 0.316 1.00 0.54 N ATOM 403 CA HIS A 54 6.331 1.521 0.723 1.00 0.63 C ATOM 404 C HIS A 54 7.064 1.664 2.052 1.00 0.66 C ATOM 405 O HIS A 54 7.813 2.620 2.254 1.00 0.80 O ATOM 406 CB HIS A 54 4.945 2.163 0.835 1.00 0.75 C ATOM 407 CG HIS A 54 4.311 2.487 -0.485 1.00 0.92 C ATOM 408 ND1 HIS A 54 4.891 3.291 -1.443 1.00 1.31 N ATOM 409 CD2 HIS A 54 3.111 2.115 -0.991 1.00 0.94 C ATOM 410 CE1 HIS A 54 4.037 3.383 -2.473 1.00 1.44 C ATOM 411 NE2 HIS A 54 2.940 2.689 -2.247 1.00 1.21 N ATOM 0 H HIS A 54 5.357 -0.331 0.548 1.00 0.54 H new ATOM 0 HA HIS A 54 6.897 2.039 -0.051 1.00 0.63 H new ATOM 0 HB2 HIS A 54 4.288 1.490 1.386 1.00 0.75 H new ATOM 0 HB3 HIS A 54 5.027 3.078 1.421 1.00 0.75 H new ATOM 0 HD1 HIS A 54 5.806 3.736 -1.380 1.00 1.31 H new ATOM 0 HD2 HIS A 54 2.398 1.473 -0.496 1.00 0.94 H new ATOM 0 HE1 HIS A 54 4.224 3.952 -3.371 1.00 1.44 H new ATOM 419 N ILE A 55 6.844 0.721 2.962 1.00 0.63 N ATOM 420 CA ILE A 55 7.483 0.778 4.271 1.00 0.78 C ATOM 421 C ILE A 55 8.884 0.181 4.222 1.00 0.81 C ATOM 422 O ILE A 55 9.728 0.487 5.065 1.00 1.03 O ATOM 423 CB ILE A 55 6.652 0.063 5.362 1.00 0.86 C ATOM 424 CG1 ILE A 55 6.477 -1.422 5.032 1.00 1.20 C ATOM 425 CG2 ILE A 55 5.299 0.742 5.516 1.00 1.81 C ATOM 426 CD1 ILE A 55 5.701 -2.194 6.079 1.00 1.40 C ATOM 0 H ILE A 55 6.234 -0.084 2.819 1.00 0.63 H new ATOM 0 HA ILE A 55 7.549 1.833 4.536 1.00 0.78 H new ATOM 0 HB ILE A 55 7.190 0.134 6.308 1.00 0.86 H new ATOM 0 HG12 ILE A 55 5.966 -1.514 4.074 1.00 1.20 H new ATOM 0 HG13 ILE A 55 7.461 -1.877 4.914 1.00 1.20 H new ATOM 0 HG21 ILE A 55 4.721 0.231 6.286 1.00 1.81 H new ATOM 0 HG22 ILE A 55 5.445 1.783 5.802 1.00 1.81 H new ATOM 0 HG23 ILE A 55 4.760 0.698 4.570 1.00 1.81 H new ATOM 0 HD11 ILE A 55 5.619 -3.237 5.775 1.00 1.40 H new ATOM 0 HD12 ILE A 55 6.221 -2.135 7.035 1.00 1.40 H new ATOM 0 HD13 ILE A 55 4.704 -1.766 6.182 1.00 1.40 H new ATOM 438 N ALA A 56 9.127 -0.664 3.230 1.00 0.85 N ATOM 439 CA ALA A 56 10.429 -1.288 3.056 1.00 0.97 C ATOM 440 C ALA A 56 11.379 -0.362 2.315 1.00 1.02 C ATOM 441 O ALA A 56 10.963 0.640 1.730 1.00 1.50 O ATOM 442 CB ALA A 56 10.291 -2.608 2.309 1.00 1.46 C ATOM 0 H ALA A 56 8.435 -0.934 2.531 1.00 0.85 H new ATOM 0 HA ALA A 56 10.844 -1.486 4.044 1.00 0.97 H new ATOM 0 HB1 ALA A 56 11.275 -3.062 2.187 1.00 1.46 H new ATOM 0 HB2 ALA A 56 9.648 -3.281 2.876 1.00 1.46 H new ATOM 0 HB3 ALA A 56 9.851 -2.427 1.328 1.00 1.46 H new ATOM 448 N ASP A 57 12.657 -0.689 2.350 1.00 1.01 N ATOM 449 CA ASP A 57 13.662 0.110 1.667 1.00 1.41 C ATOM 450 C ASP A 57 14.125 -0.603 0.409 1.00 1.54 C ATOM 451 O ASP A 57 14.314 -1.820 0.409 1.00 1.46 O ATOM 452 CB ASP A 57 14.860 0.403 2.580 1.00 1.80 C ATOM 453 CG ASP A 57 15.578 -0.853 3.037 1.00 2.22 C ATOM 454 OD1 ASP A 57 15.206 -1.410 4.089 1.00 2.62 O ATOM 455 OD2 ASP A 57 16.518 -1.293 2.343 1.00 2.82 O ATOM 0 H ASP A 57 13.026 -1.502 2.844 1.00 1.01 H new ATOM 0 HA ASP A 57 13.208 1.063 1.395 1.00 1.41 H new ATOM 0 HB2 ASP A 57 15.564 1.045 2.051 1.00 1.80 H new ATOM 0 HB3 ASP A 57 14.517 0.957 3.454 1.00 1.80 H new ATOM 460 N GLY A 58 14.292 0.153 -0.660 1.00 2.05 N ATOM 461 CA GLY A 58 14.717 -0.418 -1.915 1.00 2.42 C ATOM 462 C GLY A 58 15.210 0.646 -2.866 1.00 2.82 C ATOM 463 O GLY A 58 16.128 0.362 -3.662 1.00 3.09 O ATOM 0 H GLY A 58 14.139 1.161 -0.680 1.00 2.05 H new ATOM 0 HA2 GLY A 58 15.510 -1.144 -1.736 1.00 2.42 H new ATOM 0 HA3 GLY A 58 13.887 -0.959 -2.370 1.00 2.42 H new TER 467 GLY A 58 HETATM 468 ZN ZN A 201 1.157 3.454 -2.750 1.00 1.08 ZN