USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 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+ -166:sc= -0.0655 (180deg=-0.333) USER MOD Single : A 32 HIS : no HE2:sc= 1.14 K(o=1.1,f=-3.4!) USER MOD Single : A 33 LYS NZ :NH3+ 161:sc= 0.439 (180deg=0.178) USER MOD Single : A 36 HIS : no HD1:sc= -0.0044 X(o=-0.0044,f=0) USER MOD Single : A 39 LYS NZ :NH3+ -138:sc= -0.0846 (180deg=-0.64) USER MOD Single : A 40 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0388) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= 0.905 K(o=0.9,f=-4.9!) USER MOD Single : A 48 LYS NZ :NH3+ 170:sc= -0.0237 (180deg=-0.169) USER MOD Single : A 52 LYS NZ :NH3+ 171:sc= -1.13 (180deg=-1.48) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -14.582 5.161 6.652 1.00 6.87 N ATOM 2 CA LYS A 30 -13.149 5.427 6.397 1.00 6.05 C ATOM 3 C LYS A 30 -12.627 4.512 5.300 1.00 5.43 C ATOM 4 O LYS A 30 -13.186 3.443 5.063 1.00 5.79 O ATOM 5 CB LYS A 30 -12.340 5.220 7.677 1.00 6.42 C ATOM 6 CG LYS A 30 -12.401 3.800 8.213 1.00 6.80 C ATOM 7 CD LYS A 30 -11.706 3.681 9.558 1.00 7.46 C ATOM 8 CE LYS A 30 -11.742 2.253 10.077 1.00 8.19 C ATOM 9 NZ LYS A 30 -13.125 1.708 10.122 1.00 8.70 N ATOM 0 HA LYS A 30 -13.041 6.462 6.071 1.00 6.05 H new ATOM 0 HB2 LYS A 30 -11.300 5.483 7.486 1.00 6.42 H new ATOM 0 HB3 LYS A 30 -12.706 5.904 8.443 1.00 6.42 H new ATOM 0 HG2 LYS A 30 -13.442 3.492 8.312 1.00 6.80 H new ATOM 0 HG3 LYS A 30 -11.934 3.121 7.500 1.00 6.80 H new ATOM 0 HD2 LYS A 30 -10.671 4.010 9.465 1.00 7.46 H new ATOM 0 HD3 LYS A 30 -12.187 4.343 10.278 1.00 7.46 H new ATOM 0 HE2 LYS A 30 -11.124 1.621 9.439 1.00 8.19 H new ATOM 0 HE3 LYS A 30 -11.307 2.220 11.076 1.00 8.19 H new ATOM 0 HZ1 LYS A 30 -13.137 0.839 10.693 1.00 8.70 H new ATOM 0 HZ2 LYS A 30 -13.762 2.411 10.548 1.00 8.70 H new ATOM 0 HZ3 LYS A 30 -13.445 1.492 9.156 1.00 8.70 H new ATOM 23 N GLU A 31 -11.560 4.933 4.634 1.00 4.89 N ATOM 24 CA GLU A 31 -10.939 4.120 3.601 1.00 4.69 C ATOM 25 C GLU A 31 -9.436 4.388 3.580 1.00 4.24 C ATOM 26 O GLU A 31 -8.961 5.356 4.178 1.00 4.32 O ATOM 27 CB GLU A 31 -11.585 4.399 2.233 1.00 4.93 C ATOM 28 CG GLU A 31 -11.183 3.409 1.144 1.00 5.36 C ATOM 29 CD GLU A 31 -11.130 1.975 1.641 1.00 5.66 C ATOM 30 OE1 GLU A 31 -12.189 1.405 1.973 1.00 5.90 O ATOM 31 OE2 GLU A 31 -10.015 1.416 1.721 1.00 5.95 O ATOM 0 H GLU A 31 -11.108 5.833 4.792 1.00 4.89 H new ATOM 0 HA GLU A 31 -11.097 3.065 3.823 1.00 4.69 H new ATOM 0 HB2 GLU A 31 -12.669 4.381 2.344 1.00 4.93 H new ATOM 0 HB3 GLU A 31 -11.314 5.405 1.913 1.00 4.93 H new ATOM 0 HG2 GLU A 31 -11.892 3.476 0.319 1.00 5.36 H new ATOM 0 HG3 GLU A 31 -10.206 3.688 0.749 1.00 5.36 H new ATOM 38 N HIS A 32 -8.698 3.528 2.899 1.00 3.99 N ATOM 39 CA HIS A 32 -7.245 3.522 2.980 1.00 3.72 C ATOM 40 C HIS A 32 -6.604 4.368 1.887 1.00 3.28 C ATOM 41 O HIS A 32 -6.844 4.163 0.694 1.00 3.48 O ATOM 42 CB HIS A 32 -6.732 2.085 2.894 1.00 4.19 C ATOM 43 CG HIS A 32 -7.304 1.187 3.945 1.00 4.51 C ATOM 44 ND1 HIS A 32 -8.469 0.478 3.765 1.00 5.02 N ATOM 45 CD2 HIS A 32 -6.884 0.901 5.200 1.00 4.92 C ATOM 46 CE1 HIS A 32 -8.741 -0.208 4.856 1.00 5.59 C ATOM 47 NE2 HIS A 32 -7.794 0.030 5.742 1.00 5.58 N ATOM 0 H HIS A 32 -9.085 2.818 2.278 1.00 3.99 H new ATOM 0 HA HIS A 32 -6.966 3.962 3.937 1.00 3.72 H new ATOM 0 HB2 HIS A 32 -6.971 1.680 1.911 1.00 4.19 H new ATOM 0 HB3 HIS A 32 -5.646 2.089 2.982 1.00 4.19 H new ATOM 0 HD1 HIS A 32 -9.035 0.483 2.917 1.00 5.02 H new ATOM 0 HD2 HIS A 32 -5.999 1.286 5.683 1.00 4.92 H new ATOM 0 HE1 HIS A 32 -9.594 -0.855 5.000 1.00 5.59 H new ATOM 56 N LYS A 33 -5.800 5.328 2.312 1.00 2.89 N ATOM 57 CA LYS A 33 -5.009 6.143 1.405 1.00 2.52 C ATOM 58 C LYS A 33 -3.547 6.118 1.836 1.00 1.99 C ATOM 59 O LYS A 33 -3.250 6.057 3.030 1.00 2.02 O ATOM 60 CB LYS A 33 -5.522 7.591 1.387 1.00 2.75 C ATOM 61 CG LYS A 33 -4.539 8.576 0.768 1.00 3.08 C ATOM 62 CD LYS A 33 -5.062 10.001 0.791 1.00 3.49 C ATOM 63 CE LYS A 33 -3.930 11.008 0.629 1.00 3.96 C ATOM 64 NZ LYS A 33 -3.091 10.729 -0.568 1.00 4.45 N ATOM 0 H LYS A 33 -5.677 5.565 3.297 1.00 2.89 H new ATOM 0 HA LYS A 33 -5.100 5.732 0.399 1.00 2.52 H new ATOM 0 HB2 LYS A 33 -6.460 7.629 0.833 1.00 2.75 H new ATOM 0 HB3 LYS A 33 -5.742 7.903 2.408 1.00 2.75 H new ATOM 0 HG2 LYS A 33 -3.593 8.530 1.307 1.00 3.08 H new ATOM 0 HG3 LYS A 33 -4.334 8.283 -0.262 1.00 3.08 H new ATOM 0 HD2 LYS A 33 -5.790 10.137 -0.009 1.00 3.49 H new ATOM 0 HD3 LYS A 33 -5.583 10.184 1.731 1.00 3.49 H new ATOM 0 HE2 LYS A 33 -4.348 12.012 0.551 1.00 3.96 H new ATOM 0 HE3 LYS A 33 -3.303 10.993 1.521 1.00 3.96 H new ATOM 0 HZ1 LYS A 33 -2.556 11.583 -0.824 1.00 4.45 H new ATOM 0 HZ2 LYS A 33 -2.428 9.956 -0.355 1.00 4.45 H new ATOM 0 HZ3 LYS A 33 -3.702 10.452 -1.363 1.00 4.45 H new ATOM 78 N CYS A 34 -2.642 6.134 0.869 1.00 1.69 N ATOM 79 CA CYS A 34 -1.224 6.240 1.160 1.00 1.29 C ATOM 80 C CYS A 34 -0.819 7.713 1.152 1.00 1.25 C ATOM 81 O CYS A 34 -1.182 8.459 0.239 1.00 1.64 O ATOM 82 CB CYS A 34 -0.403 5.450 0.130 1.00 1.30 C ATOM 83 SG CYS A 34 1.386 5.493 0.411 1.00 1.39 S ATOM 0 H CYS A 34 -2.867 6.075 -0.124 1.00 1.69 H new ATOM 0 HA CYS A 34 -1.025 5.817 2.144 1.00 1.29 H new ATOM 0 HB2 CYS A 34 -0.735 4.412 0.137 1.00 1.30 H new ATOM 0 HB3 CYS A 34 -0.612 5.845 -0.864 1.00 1.30 H new ATOM 88 N PRO A 35 -0.084 8.161 2.184 1.00 1.27 N ATOM 89 CA PRO A 35 0.388 9.546 2.277 1.00 1.57 C ATOM 90 C PRO A 35 1.411 9.873 1.193 1.00 1.54 C ATOM 91 O PRO A 35 1.702 11.039 0.934 1.00 1.89 O ATOM 92 CB PRO A 35 1.034 9.620 3.665 1.00 2.10 C ATOM 93 CG PRO A 35 1.387 8.211 3.996 1.00 2.23 C ATOM 94 CD PRO A 35 0.328 7.360 3.352 1.00 1.55 C ATOM 0 HA PRO A 35 -0.421 10.263 2.139 1.00 1.57 H new ATOM 0 HB2 PRO A 35 1.918 10.258 3.656 1.00 2.10 H new ATOM 0 HB3 PRO A 35 0.346 10.039 4.400 1.00 2.10 H new ATOM 0 HG2 PRO A 35 2.377 7.957 3.617 1.00 2.23 H new ATOM 0 HG3 PRO A 35 1.410 8.057 5.075 1.00 2.23 H new ATOM 0 HD2 PRO A 35 0.719 6.387 3.055 1.00 1.55 H new ATOM 0 HD3 PRO A 35 -0.507 7.175 4.028 1.00 1.55 H new ATOM 102 N HIS A 36 1.954 8.836 0.569 1.00 1.67 N ATOM 103 CA HIS A 36 2.913 9.014 -0.512 1.00 2.05 C ATOM 104 C HIS A 36 2.255 8.840 -1.877 1.00 1.57 C ATOM 105 O HIS A 36 2.623 9.511 -2.837 1.00 1.95 O ATOM 106 CB HIS A 36 4.076 8.025 -0.383 1.00 2.81 C ATOM 107 CG HIS A 36 5.077 8.370 0.680 1.00 3.37 C ATOM 108 ND1 HIS A 36 6.288 8.955 0.400 1.00 3.96 N ATOM 109 CD2 HIS A 36 5.061 8.171 2.017 1.00 3.98 C ATOM 110 CE1 HIS A 36 6.977 9.100 1.513 1.00 4.68 C ATOM 111 NE2 HIS A 36 6.257 8.632 2.513 1.00 4.73 N ATOM 0 H HIS A 36 1.746 7.863 0.793 1.00 1.67 H new ATOM 0 HA HIS A 36 3.295 10.032 -0.433 1.00 2.05 H new ATOM 0 HB2 HIS A 36 3.671 7.035 -0.174 1.00 2.81 H new ATOM 0 HB3 HIS A 36 4.591 7.964 -1.342 1.00 2.81 H new ATOM 0 HD2 HIS A 36 4.257 7.731 2.589 1.00 3.98 H new ATOM 0 HE1 HIS A 36 7.965 9.530 1.593 1.00 4.68 H new ATOM 0 HE2 HIS A 36 6.540 8.615 3.493 1.00 4.73 H new ATOM 120 N CYS A 37 1.273 7.948 -1.961 1.00 0.99 N ATOM 121 CA CYS A 37 0.711 7.569 -3.253 1.00 0.65 C ATOM 122 C CYS A 37 -0.810 7.665 -3.262 1.00 0.71 C ATOM 123 O CYS A 37 -1.474 7.298 -2.291 1.00 1.17 O ATOM 124 CB CYS A 37 1.116 6.134 -3.597 1.00 0.87 C ATOM 125 SG CYS A 37 2.754 5.663 -3.015 1.00 1.15 S ATOM 0 H CYS A 37 0.853 7.478 -1.159 1.00 0.99 H new ATOM 0 HA CYS A 37 1.105 8.265 -3.994 1.00 0.65 H new ATOM 0 HB2 CYS A 37 0.382 5.450 -3.171 1.00 0.87 H new ATOM 0 HB3 CYS A 37 1.078 6.008 -4.679 1.00 0.87 H new ATOM 130 N ASP A 38 -1.345 8.155 -4.369 1.00 0.86 N ATOM 131 CA ASP A 38 -2.783 8.167 -4.598 1.00 1.39 C ATOM 132 C ASP A 38 -3.202 6.871 -5.274 1.00 1.35 C ATOM 133 O ASP A 38 -4.367 6.477 -5.233 1.00 1.67 O ATOM 134 CB ASP A 38 -3.183 9.357 -5.477 1.00 1.93 C ATOM 135 CG ASP A 38 -2.572 9.305 -6.865 1.00 2.68 C ATOM 136 OD1 ASP A 38 -1.331 9.357 -6.977 1.00 3.24 O ATOM 137 OD2 ASP A 38 -3.328 9.218 -7.854 1.00 3.17 O ATOM 0 H ASP A 38 -0.798 8.554 -5.132 1.00 0.86 H new ATOM 0 HA ASP A 38 -3.287 8.261 -3.636 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -4.269 9.386 -5.566 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -2.878 10.282 -4.987 1.00 1.93 H new ATOM 142 N LYS A 39 -2.232 6.209 -5.892 1.00 1.12 N ATOM 143 CA LYS A 39 -2.477 4.947 -6.567 1.00 1.22 C ATOM 144 C LYS A 39 -2.548 3.798 -5.568 1.00 1.24 C ATOM 145 O LYS A 39 -1.810 3.761 -4.579 1.00 1.35 O ATOM 146 CB LYS A 39 -1.388 4.670 -7.609 1.00 1.34 C ATOM 147 CG LYS A 39 0.021 4.674 -7.039 1.00 1.42 C ATOM 148 CD LYS A 39 1.057 4.363 -8.104 1.00 1.58 C ATOM 149 CE LYS A 39 2.470 4.543 -7.572 1.00 2.13 C ATOM 150 NZ LYS A 39 2.735 5.947 -7.160 1.00 2.64 N ATOM 0 H LYS A 39 -1.265 6.530 -5.938 1.00 1.12 H new ATOM 0 HA LYS A 39 -3.438 5.023 -7.075 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -1.580 3.702 -8.073 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -1.453 5.420 -8.397 1.00 1.34 H new ATOM 0 HG2 LYS A 39 0.233 5.648 -6.598 1.00 1.42 H new ATOM 0 HG3 LYS A 39 0.091 3.939 -6.237 1.00 1.42 H new ATOM 0 HD2 LYS A 39 0.926 3.339 -8.453 1.00 1.58 H new ATOM 0 HD3 LYS A 39 0.904 5.015 -8.964 1.00 1.58 H new ATOM 0 HE2 LYS A 39 2.624 3.880 -6.721 1.00 2.13 H new ATOM 0 HE3 LYS A 39 3.186 4.249 -8.339 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 3.685 6.228 -7.476 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 2.027 6.575 -7.591 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 2.679 6.021 -6.124 1.00 2.64 H new ATOM 164 N LYS A 40 -3.447 2.869 -5.835 1.00 1.35 N ATOM 165 CA LYS A 40 -3.618 1.691 -5.004 1.00 1.51 C ATOM 166 C LYS A 40 -3.589 0.442 -5.877 1.00 1.39 C ATOM 167 O LYS A 40 -3.844 0.513 -7.080 1.00 1.52 O ATOM 168 CB LYS A 40 -4.927 1.787 -4.211 1.00 1.95 C ATOM 169 CG LYS A 40 -6.109 2.292 -5.022 1.00 2.36 C ATOM 170 CD LYS A 40 -7.344 2.446 -4.152 1.00 2.82 C ATOM 171 CE LYS A 40 -8.477 3.141 -4.892 1.00 3.15 C ATOM 172 NZ LYS A 40 -8.860 2.429 -6.141 1.00 3.47 N ATOM 0 H LYS A 40 -4.080 2.909 -6.634 1.00 1.35 H new ATOM 0 HA LYS A 40 -2.800 1.629 -4.287 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -5.169 0.803 -3.810 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -4.775 2.450 -3.359 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -5.859 3.251 -5.477 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -6.318 1.598 -5.836 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -7.678 1.463 -3.818 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -7.090 3.017 -3.259 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -9.345 3.212 -4.237 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -8.177 4.160 -5.136 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -9.700 2.882 -6.555 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -8.073 2.471 -6.820 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -9.075 1.435 -5.922 1.00 3.47 H new ATOM 186 N PHE A 41 -3.270 -0.692 -5.274 1.00 1.36 N ATOM 187 CA PHE A 41 -3.066 -1.926 -6.020 1.00 1.38 C ATOM 188 C PHE A 41 -4.312 -2.805 -5.979 1.00 1.23 C ATOM 189 O PHE A 41 -5.385 -2.354 -5.570 1.00 1.33 O ATOM 190 CB PHE A 41 -1.866 -2.694 -5.454 1.00 1.59 C ATOM 191 CG PHE A 41 -0.607 -1.875 -5.368 1.00 1.50 C ATOM 192 CD1 PHE A 41 0.019 -1.423 -6.517 1.00 1.78 C ATOM 193 CD2 PHE A 41 -0.057 -1.555 -4.139 1.00 1.77 C ATOM 194 CE1 PHE A 41 1.175 -0.671 -6.439 1.00 2.12 C ATOM 195 CE2 PHE A 41 1.098 -0.802 -4.055 1.00 2.08 C ATOM 196 CZ PHE A 41 1.715 -0.359 -5.207 1.00 2.17 C ATOM 0 H PHE A 41 -3.146 -0.785 -4.266 1.00 1.36 H new ATOM 0 HA PHE A 41 -2.867 -1.663 -7.059 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -2.118 -3.061 -4.459 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -1.678 -3.568 -6.078 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -0.400 -1.661 -7.483 1.00 1.78 H new ATOM 0 HD2 PHE A 41 -0.537 -1.898 -3.234 1.00 1.77 H new ATOM 0 HE1 PHE A 41 1.657 -0.327 -7.342 1.00 2.12 H new ATOM 0 HE2 PHE A 41 1.517 -0.560 -3.089 1.00 2.08 H new ATOM 0 HZ PHE A 41 2.618 0.230 -5.145 1.00 2.17 H new ATOM 206 N ASN A 42 -4.155 -4.053 -6.408 1.00 1.22 N ATOM 207 CA ASN A 42 -5.253 -5.024 -6.434 1.00 1.27 C ATOM 208 C ASN A 42 -5.935 -5.155 -5.076 1.00 1.10 C ATOM 209 O ASN A 42 -5.305 -5.056 -4.032 1.00 0.82 O ATOM 210 CB ASN A 42 -4.733 -6.392 -6.874 1.00 1.38 C ATOM 211 CG ASN A 42 -4.896 -6.632 -8.360 1.00 1.96 C ATOM 212 OD1 ASN A 42 -5.927 -7.137 -8.800 1.00 2.62 O ATOM 213 ND2 ASN A 42 -3.886 -6.283 -9.138 1.00 2.54 N ATOM 0 H ASN A 42 -3.267 -4.423 -6.747 1.00 1.22 H new ATOM 0 HA ASN A 42 -5.991 -4.658 -7.147 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -3.679 -6.477 -6.611 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -5.262 -7.171 -6.325 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -3.944 -6.430 -10.146 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -3.049 -5.867 -8.731 1.00 2.54 H new ATOM 220 N GLN A 43 -7.242 -5.399 -5.136 1.00 1.58 N ATOM 221 CA GLN A 43 -8.131 -5.372 -3.972 1.00 1.83 C ATOM 222 C GLN A 43 -7.628 -6.200 -2.788 1.00 1.49 C ATOM 223 O GLN A 43 -7.881 -5.845 -1.639 1.00 1.67 O ATOM 224 CB GLN A 43 -9.523 -5.854 -4.383 1.00 2.54 C ATOM 225 CG GLN A 43 -9.525 -7.241 -5.003 1.00 3.27 C ATOM 226 CD GLN A 43 -10.898 -7.680 -5.460 1.00 3.84 C ATOM 227 OE1 GLN A 43 -11.658 -8.275 -4.696 1.00 4.35 O ATOM 228 NE2 GLN A 43 -11.226 -7.392 -6.707 1.00 4.23 N ATOM 0 H GLN A 43 -7.723 -5.625 -6.007 1.00 1.58 H new ATOM 0 HA GLN A 43 -8.161 -4.338 -3.630 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -10.172 -5.855 -3.507 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -9.949 -5.146 -5.094 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -8.843 -7.254 -5.853 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -9.143 -7.958 -4.277 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -10.566 -6.897 -7.307 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -12.139 -7.664 -7.070 1.00 4.23 H new ATOM 237 N VAL A 44 -6.940 -7.302 -3.060 1.00 1.21 N ATOM 238 CA VAL A 44 -6.454 -8.174 -1.994 1.00 1.03 C ATOM 239 C VAL A 44 -5.061 -7.755 -1.525 1.00 0.76 C ATOM 240 O VAL A 44 -4.850 -7.458 -0.348 1.00 0.82 O ATOM 241 CB VAL A 44 -6.408 -9.649 -2.449 1.00 1.23 C ATOM 242 CG1 VAL A 44 -5.995 -10.561 -1.301 1.00 1.48 C ATOM 243 CG2 VAL A 44 -7.752 -10.076 -3.016 1.00 1.81 C ATOM 0 H VAL A 44 -6.706 -7.613 -4.003 1.00 1.21 H new ATOM 0 HA VAL A 44 -7.156 -8.077 -1.166 1.00 1.03 H new ATOM 0 HB VAL A 44 -5.659 -9.737 -3.236 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -5.970 -11.594 -1.648 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -5.005 -10.274 -0.946 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -6.713 -10.469 -0.486 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -7.699 -11.118 -3.331 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -8.521 -9.966 -2.251 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -8.001 -9.450 -3.873 1.00 1.81 H new ATOM 253 N GLY A 45 -4.124 -7.724 -2.461 1.00 0.72 N ATOM 254 CA GLY A 45 -2.735 -7.436 -2.148 1.00 0.88 C ATOM 255 C GLY A 45 -2.469 -5.982 -1.790 1.00 0.98 C ATOM 256 O GLY A 45 -1.419 -5.679 -1.228 1.00 1.05 O ATOM 0 H GLY A 45 -4.304 -7.896 -3.450 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.423 -8.067 -1.316 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -2.117 -7.708 -3.004 1.00 0.88 H new ATOM 260 N ASN A 46 -3.425 -5.102 -2.112 1.00 1.16 N ATOM 261 CA ASN A 46 -3.230 -3.641 -2.087 1.00 1.54 C ATOM 262 C ASN A 46 -2.366 -3.155 -0.926 1.00 1.33 C ATOM 263 O ASN A 46 -1.224 -2.768 -1.143 1.00 1.31 O ATOM 264 CB ASN A 46 -4.585 -2.919 -2.047 1.00 2.04 C ATOM 265 CG ASN A 46 -4.442 -1.406 -2.057 1.00 2.90 C ATOM 266 OD1 ASN A 46 -3.470 -0.859 -2.577 1.00 3.26 O ATOM 267 ND2 ASN A 46 -5.422 -0.715 -1.497 1.00 3.74 N ATOM 0 H ASN A 46 -4.363 -5.382 -2.399 1.00 1.16 H new ATOM 0 HA ASN A 46 -2.695 -3.399 -3.005 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -5.183 -3.229 -2.904 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -5.128 -3.223 -1.152 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -5.386 0.304 -1.487 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -6.213 -1.202 -1.075 1.00 3.74 H new ATOM 274 N LEU A 47 -2.878 -3.204 0.297 1.00 1.27 N ATOM 275 CA LEU A 47 -2.163 -2.619 1.430 1.00 1.23 C ATOM 276 C LEU A 47 -1.040 -3.524 1.904 1.00 0.93 C ATOM 277 O LEU A 47 -0.026 -3.045 2.409 1.00 0.89 O ATOM 278 CB LEU A 47 -3.098 -2.301 2.600 1.00 1.43 C ATOM 279 CG LEU A 47 -4.071 -1.142 2.374 1.00 1.47 C ATOM 280 CD1 LEU A 47 -3.399 0.000 1.618 1.00 1.64 C ATOM 281 CD2 LEU A 47 -5.327 -1.616 1.659 1.00 1.72 C ATOM 0 H LEU A 47 -3.772 -3.635 0.531 1.00 1.27 H new ATOM 0 HA LEU A 47 -1.735 -1.682 1.072 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -3.675 -3.196 2.834 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -2.490 -2.076 3.476 1.00 1.43 H new ATOM 0 HG LEU A 47 -4.370 -0.760 3.350 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -4.114 0.810 1.472 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -2.549 0.366 2.193 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -3.054 -0.359 0.648 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -6.002 -0.773 1.511 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -5.057 -2.039 0.691 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -5.824 -2.376 2.262 1.00 1.72 H new ATOM 293 N LYS A 48 -1.219 -4.824 1.737 1.00 0.78 N ATOM 294 CA LYS A 48 -0.203 -5.785 2.144 1.00 0.59 C ATOM 295 C LYS A 48 1.086 -5.548 1.370 1.00 0.52 C ATOM 296 O LYS A 48 2.165 -5.461 1.955 1.00 0.49 O ATOM 297 CB LYS A 48 -0.705 -7.214 1.927 1.00 0.61 C ATOM 298 CG LYS A 48 -1.920 -7.561 2.769 1.00 1.23 C ATOM 299 CD LYS A 48 -2.442 -8.953 2.454 1.00 1.75 C ATOM 300 CE LYS A 48 -1.408 -10.028 2.752 1.00 2.36 C ATOM 301 NZ LYS A 48 -1.001 -10.042 4.183 1.00 2.79 N ATOM 0 H LYS A 48 -2.054 -5.239 1.324 1.00 0.78 H new ATOM 0 HA LYS A 48 0.001 -5.650 3.206 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -0.952 -7.348 0.874 1.00 0.61 H new ATOM 0 HB3 LYS A 48 0.099 -7.913 2.158 1.00 0.61 H new ATOM 0 HG2 LYS A 48 -1.660 -7.500 3.826 1.00 1.23 H new ATOM 0 HG3 LYS A 48 -2.707 -6.828 2.592 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -3.342 -9.144 3.038 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -2.727 -9.005 1.403 1.00 1.75 H new ATOM 0 HE2 LYS A 48 -1.814 -11.003 2.483 1.00 2.36 H new ATOM 0 HE3 LYS A 48 -0.529 -9.866 2.129 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 -0.430 -10.890 4.373 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 -0.439 -9.192 4.393 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -1.849 -10.054 4.785 1.00 2.79 H new ATOM 315 N ALA A 49 0.962 -5.408 0.062 1.00 0.63 N ATOM 316 CA ALA A 49 2.110 -5.121 -0.780 1.00 0.71 C ATOM 317 C ALA A 49 2.501 -3.658 -0.654 1.00 0.73 C ATOM 318 O ALA A 49 3.675 -3.312 -0.735 1.00 0.74 O ATOM 319 CB ALA A 49 1.808 -5.474 -2.231 1.00 0.91 C ATOM 0 H ALA A 49 0.078 -5.488 -0.440 1.00 0.63 H new ATOM 0 HA ALA A 49 2.949 -5.733 -0.448 1.00 0.71 H new ATOM 0 HB1 ALA A 49 2.679 -5.253 -2.848 1.00 0.91 H new ATOM 0 HB2 ALA A 49 1.571 -6.535 -2.305 1.00 0.91 H new ATOM 0 HB3 ALA A 49 0.958 -4.887 -2.579 1.00 0.91 H new ATOM 325 N HIS A 50 1.507 -2.808 -0.424 1.00 0.79 N ATOM 326 CA HIS A 50 1.727 -1.372 -0.322 1.00 0.87 C ATOM 327 C HIS A 50 2.635 -1.047 0.858 1.00 0.71 C ATOM 328 O HIS A 50 3.607 -0.306 0.718 1.00 0.67 O ATOM 329 CB HIS A 50 0.391 -0.634 -0.170 1.00 1.09 C ATOM 330 CG HIS A 50 0.417 0.764 -0.697 1.00 1.12 C ATOM 331 ND1 HIS A 50 -0.370 1.201 -1.740 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.168 1.826 -0.320 1.00 1.04 C ATOM 333 CE1 HIS A 50 -0.077 2.485 -1.968 1.00 1.39 C ATOM 334 NE2 HIS A 50 0.857 2.917 -1.131 1.00 1.12 N ATOM 0 H HIS A 50 0.535 -3.092 -0.304 1.00 0.79 H new ATOM 0 HA HIS A 50 2.214 -1.039 -1.239 1.00 0.87 H new ATOM 0 HB2 HIS A 50 -0.386 -1.195 -0.690 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.116 -0.611 0.884 1.00 1.09 H new ATOM 0 HD1 HIS A 50 -1.056 0.643 -2.249 1.00 1.44 H new ATOM 0 HD2 HIS A 50 1.892 1.828 0.481 1.00 1.04 H new ATOM 0 HE1 HIS A 50 -0.540 3.091 -2.733 1.00 1.39 H new ATOM 342 N LEU A 51 2.329 -1.615 2.015 1.00 0.67 N ATOM 343 CA LEU A 51 3.121 -1.355 3.205 1.00 0.63 C ATOM 344 C LEU A 51 4.450 -2.090 3.135 1.00 0.48 C ATOM 345 O LEU A 51 5.472 -1.582 3.585 1.00 0.52 O ATOM 346 CB LEU A 51 2.349 -1.760 4.464 1.00 0.72 C ATOM 347 CG LEU A 51 1.092 -0.938 4.747 1.00 1.02 C ATOM 348 CD1 LEU A 51 0.378 -1.459 5.984 1.00 1.39 C ATOM 349 CD2 LEU A 51 1.443 0.534 4.914 1.00 1.18 C ATOM 0 H LEU A 51 1.545 -2.253 2.154 1.00 0.67 H new ATOM 0 HA LEU A 51 3.323 -0.285 3.255 1.00 0.63 H new ATOM 0 HB2 LEU A 51 2.066 -2.809 4.376 1.00 0.72 H new ATOM 0 HB3 LEU A 51 3.017 -1.681 5.322 1.00 0.72 H new ATOM 0 HG LEU A 51 0.419 -1.038 3.895 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -0.514 -0.860 6.168 1.00 1.39 H new ATOM 0 HD12 LEU A 51 0.091 -2.499 5.828 1.00 1.39 H new ATOM 0 HD13 LEU A 51 1.044 -1.392 6.844 1.00 1.39 H new ATOM 0 HD21 LEU A 51 0.536 1.104 5.115 1.00 1.18 H new ATOM 0 HD22 LEU A 51 2.137 0.650 5.747 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.908 0.903 4.000 1.00 1.18 H new ATOM 361 N LYS A 52 4.435 -3.274 2.535 1.00 0.42 N ATOM 362 CA LYS A 52 5.634 -4.095 2.449 1.00 0.43 C ATOM 363 C LYS A 52 6.647 -3.472 1.491 1.00 0.46 C ATOM 364 O LYS A 52 7.850 -3.595 1.693 1.00 0.56 O ATOM 365 CB LYS A 52 5.271 -5.525 2.019 1.00 0.55 C ATOM 366 CG LYS A 52 6.376 -6.553 2.251 1.00 1.02 C ATOM 367 CD LYS A 52 7.327 -6.674 1.066 1.00 1.66 C ATOM 368 CE LYS A 52 6.824 -7.663 0.019 1.00 2.14 C ATOM 369 NZ LYS A 52 5.517 -7.261 -0.568 1.00 2.82 N ATOM 0 H LYS A 52 3.608 -3.685 2.102 1.00 0.42 H new ATOM 0 HA LYS A 52 6.095 -4.143 3.435 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.379 -5.839 2.562 1.00 0.55 H new ATOM 0 HB3 LYS A 52 5.014 -5.519 0.960 1.00 0.55 H new ATOM 0 HG2 LYS A 52 6.943 -6.276 3.140 1.00 1.02 H new ATOM 0 HG3 LYS A 52 5.926 -7.525 2.451 1.00 1.02 H new ATOM 0 HD2 LYS A 52 7.456 -5.695 0.605 1.00 1.66 H new ATOM 0 HD3 LYS A 52 8.308 -6.991 1.421 1.00 1.66 H new ATOM 0 HE2 LYS A 52 7.564 -7.751 -0.777 1.00 2.14 H new ATOM 0 HE3 LYS A 52 6.726 -8.649 0.474 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 5.294 -7.878 -1.375 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 4.771 -7.350 0.152 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 5.571 -6.274 -0.891 1.00 2.82 H new ATOM 383 N ILE A 53 6.165 -2.785 0.461 1.00 0.49 N ATOM 384 CA ILE A 53 7.062 -2.141 -0.494 1.00 0.58 C ATOM 385 C ILE A 53 7.513 -0.774 0.026 1.00 0.56 C ATOM 386 O ILE A 53 8.510 -0.221 -0.434 1.00 0.66 O ATOM 387 CB ILE A 53 6.413 -1.990 -1.893 1.00 0.74 C ATOM 388 CG1 ILE A 53 7.475 -1.694 -2.950 1.00 1.49 C ATOM 389 CG2 ILE A 53 5.360 -0.891 -1.893 1.00 1.56 C ATOM 390 CD1 ILE A 53 8.488 -2.806 -3.119 1.00 2.10 C ATOM 0 H ILE A 53 5.172 -2.660 0.266 1.00 0.49 H new ATOM 0 HA ILE A 53 7.932 -2.788 -0.601 1.00 0.58 H new ATOM 0 HB ILE A 53 5.926 -2.934 -2.136 1.00 0.74 H new ATOM 0 HG12 ILE A 53 6.984 -1.513 -3.906 1.00 1.49 H new ATOM 0 HG13 ILE A 53 7.997 -0.776 -2.681 1.00 1.49 H new ATOM 0 HG21 ILE A 53 4.921 -0.807 -2.887 1.00 1.56 H new ATOM 0 HG22 ILE A 53 4.580 -1.134 -1.172 1.00 1.56 H new ATOM 0 HG23 ILE A 53 5.824 0.057 -1.620 1.00 1.56 H new ATOM 0 HD11 ILE A 53 9.211 -2.526 -3.885 1.00 2.10 H new ATOM 0 HD12 ILE A 53 9.006 -2.972 -2.175 1.00 2.10 H new ATOM 0 HD13 ILE A 53 7.977 -3.721 -3.419 1.00 2.10 H new ATOM 402 N HIS A 54 6.781 -0.236 0.992 1.00 0.54 N ATOM 403 CA HIS A 54 7.171 1.020 1.620 1.00 0.63 C ATOM 404 C HIS A 54 8.196 0.771 2.714 1.00 0.66 C ATOM 405 O HIS A 54 9.019 1.632 3.010 1.00 0.80 O ATOM 406 CB HIS A 54 5.957 1.771 2.173 1.00 0.75 C ATOM 407 CG HIS A 54 5.383 2.752 1.193 1.00 0.92 C ATOM 408 ND1 HIS A 54 5.692 4.094 1.188 1.00 1.31 N ATOM 409 CD2 HIS A 54 4.519 2.562 0.162 1.00 0.94 C ATOM 410 CE1 HIS A 54 5.024 4.666 0.175 1.00 1.44 C ATOM 411 NE2 HIS A 54 4.304 3.779 -0.478 1.00 1.21 N ATOM 0 H HIS A 54 5.921 -0.645 1.356 1.00 0.54 H new ATOM 0 HA HIS A 54 7.625 1.650 0.855 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.187 1.052 2.453 1.00 0.75 H new ATOM 0 HB3 HIS A 54 6.245 2.299 3.082 1.00 0.75 H new ATOM 0 HD1 HIS A 54 6.318 4.569 1.839 1.00 1.31 H new ATOM 0 HD2 HIS A 54 4.071 1.619 -0.116 1.00 0.94 H new ATOM 0 HE1 HIS A 54 5.071 5.716 -0.072 1.00 1.44 H new ATOM 419 N ILE A 55 8.144 -0.411 3.314 1.00 0.63 N ATOM 420 CA ILE A 55 9.182 -0.817 4.250 1.00 0.78 C ATOM 421 C ILE A 55 10.291 -1.551 3.505 1.00 0.81 C ATOM 422 O ILE A 55 11.296 -1.954 4.093 1.00 1.03 O ATOM 423 CB ILE A 55 8.638 -1.713 5.387 1.00 0.86 C ATOM 424 CG1 ILE A 55 8.057 -3.017 4.827 1.00 1.20 C ATOM 425 CG2 ILE A 55 7.588 -0.960 6.195 1.00 1.81 C ATOM 426 CD1 ILE A 55 7.564 -3.977 5.889 1.00 1.40 C ATOM 0 H ILE A 55 7.403 -1.098 3.171 1.00 0.63 H new ATOM 0 HA ILE A 55 9.573 0.090 4.710 1.00 0.78 H new ATOM 0 HB ILE A 55 9.466 -1.971 6.047 1.00 0.86 H new ATOM 0 HG12 ILE A 55 7.231 -2.777 4.157 1.00 1.20 H new ATOM 0 HG13 ILE A 55 8.819 -3.515 4.228 1.00 1.20 H new ATOM 0 HG21 ILE A 55 7.213 -1.602 6.992 1.00 1.81 H new ATOM 0 HG22 ILE A 55 8.035 -0.066 6.629 1.00 1.81 H new ATOM 0 HG23 ILE A 55 6.764 -0.673 5.542 1.00 1.81 H new ATOM 0 HD11 ILE A 55 7.168 -4.874 5.413 1.00 1.40 H new ATOM 0 HD12 ILE A 55 8.390 -4.249 6.546 1.00 1.40 H new ATOM 0 HD13 ILE A 55 6.778 -3.500 6.474 1.00 1.40 H new ATOM 438 N ALA A 56 10.100 -1.725 2.204 1.00 0.85 N ATOM 439 CA ALA A 56 11.108 -2.334 1.357 1.00 0.97 C ATOM 440 C ALA A 56 12.124 -1.291 0.933 1.00 1.02 C ATOM 441 O ALA A 56 11.770 -0.253 0.371 1.00 1.50 O ATOM 442 CB ALA A 56 10.473 -2.982 0.139 1.00 1.46 C ATOM 0 H ALA A 56 9.249 -1.450 1.713 1.00 0.85 H new ATOM 0 HA ALA A 56 11.615 -3.113 1.926 1.00 0.97 H new ATOM 0 HB1 ALA A 56 11.249 -3.432 -0.480 1.00 1.46 H new ATOM 0 HB2 ALA A 56 9.773 -3.753 0.461 1.00 1.46 H new ATOM 0 HB3 ALA A 56 9.940 -2.227 -0.439 1.00 1.46 H new ATOM 448 N ASP A 57 13.377 -1.554 1.225 1.00 1.01 N ATOM 449 CA ASP A 57 14.441 -0.625 0.893 1.00 1.41 C ATOM 450 C ASP A 57 15.313 -1.198 -0.212 1.00 1.54 C ATOM 451 O ASP A 57 16.028 -2.179 -0.001 1.00 1.46 O ATOM 452 CB ASP A 57 15.287 -0.318 2.127 1.00 1.80 C ATOM 453 CG ASP A 57 16.306 0.770 1.866 1.00 2.22 C ATOM 454 OD1 ASP A 57 17.431 0.443 1.439 1.00 2.82 O ATOM 455 OD2 ASP A 57 15.990 1.956 2.082 1.00 2.62 O ATOM 0 H ASP A 57 13.688 -2.405 1.693 1.00 1.01 H new ATOM 0 HA ASP A 57 13.992 0.304 0.541 1.00 1.41 H new ATOM 0 HB2 ASP A 57 14.635 -0.014 2.946 1.00 1.80 H new ATOM 0 HB3 ASP A 57 15.800 -1.224 2.448 1.00 1.80 H new ATOM 460 N GLY A 58 15.227 -0.610 -1.393 1.00 2.05 N ATOM 461 CA GLY A 58 16.033 -1.069 -2.504 1.00 2.42 C ATOM 462 C GLY A 58 15.362 -2.200 -3.251 1.00 2.82 C ATOM 463 O GLY A 58 16.076 -3.065 -3.802 1.00 3.09 O ATOM 0 H GLY A 58 14.614 0.177 -1.603 1.00 2.05 H new ATOM 0 HA2 GLY A 58 16.217 -0.240 -3.187 1.00 2.42 H new ATOM 0 HA3 GLY A 58 17.004 -1.401 -2.137 1.00 2.42 H new TER 467 GLY A 58 HETATM 468 ZN ZN A 201 2.490 4.257 -1.203 1.00 1.08 ZN