USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 219 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 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 43 GLN : amide:sc= 0 X(o=-0.34,f=-0.34) USER MOD Set 1.2: A 46 SER OG : rot 180:sc= -0.339 USER MOD Single : A 30 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0955) USER MOD Single : A 32 CYS SG : rot 48:sc= 0.14 USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -117:sc= 0.269 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.0576 X(o=-0.058,f=-0.21) USER MOD Single : A 55 THR OG1 : rot -42:sc= 0.87 USER MOD Single : A 58 LYS NZ :NH3+ -166:sc= -0.0207 (180deg=-0.265) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -12.541 0.019 -7.792 1.00 3.38 N ATOM 2 CA LYS A 30 -11.987 -1.305 -7.430 1.00 2.96 C ATOM 3 C LYS A 30 -11.348 -1.236 -6.052 1.00 2.48 C ATOM 4 O LYS A 30 -10.703 -0.244 -5.714 1.00 2.40 O ATOM 5 CB LYS A 30 -10.940 -1.746 -8.456 1.00 3.09 C ATOM 6 CG LYS A 30 -11.439 -1.710 -9.891 1.00 3.28 C ATOM 7 CD LYS A 30 -10.370 -2.155 -10.873 1.00 3.55 C ATOM 8 CE LYS A 30 -10.828 -1.988 -12.312 1.00 4.06 C ATOM 9 NZ LYS A 30 -12.038 -2.796 -12.611 1.00 4.57 N ATOM 0 HA LYS A 30 -12.800 -2.031 -7.421 1.00 2.96 H new ATOM 0 HB2 LYS A 30 -10.065 -1.102 -8.369 1.00 3.09 H new ATOM 0 HB3 LYS A 30 -10.616 -2.759 -8.219 1.00 3.09 H new ATOM 0 HG2 LYS A 30 -12.312 -2.355 -9.988 1.00 3.28 H new ATOM 0 HG3 LYS A 30 -11.761 -0.698 -10.138 1.00 3.28 H new ATOM 0 HD2 LYS A 30 -9.461 -1.575 -10.710 1.00 3.55 H new ATOM 0 HD3 LYS A 30 -10.119 -3.200 -10.689 1.00 3.55 H new ATOM 0 HE2 LYS A 30 -11.038 -0.936 -12.505 1.00 4.06 H new ATOM 0 HE3 LYS A 30 -10.022 -2.281 -12.985 1.00 4.06 H new ATOM 0 HZ1 LYS A 30 -12.236 -2.760 -13.631 1.00 4.57 H new ATOM 0 HZ2 LYS A 30 -11.876 -3.783 -12.324 1.00 4.57 H new ATOM 0 HZ3 LYS A 30 -12.850 -2.412 -12.087 1.00 4.57 H new ATOM 23 N PRO A 31 -11.545 -2.272 -5.223 1.00 2.31 N ATOM 24 CA PRO A 31 -10.887 -2.366 -3.920 1.00 1.94 C ATOM 25 C PRO A 31 -9.382 -2.545 -4.081 1.00 1.54 C ATOM 26 O PRO A 31 -8.930 -3.421 -4.821 1.00 1.63 O ATOM 27 CB PRO A 31 -11.512 -3.612 -3.275 1.00 2.13 C ATOM 28 CG PRO A 31 -12.724 -3.914 -4.092 1.00 2.69 C ATOM 29 CD PRO A 31 -12.423 -3.420 -5.477 1.00 2.66 C ATOM 0 HA PRO A 31 -11.023 -1.466 -3.320 1.00 1.94 H new ATOM 0 HB2 PRO A 31 -10.815 -4.450 -3.282 1.00 2.13 H new ATOM 0 HB3 PRO A 31 -11.776 -3.425 -2.234 1.00 2.13 H new ATOM 0 HG2 PRO A 31 -12.935 -4.983 -4.096 1.00 2.69 H new ATOM 0 HG3 PRO A 31 -13.604 -3.417 -3.683 1.00 2.69 H new ATOM 0 HD2 PRO A 31 -11.930 -4.182 -6.081 1.00 2.66 H new ATOM 0 HD3 PRO A 31 -13.328 -3.128 -6.009 1.00 2.66 H new ATOM 37 N CYS A 32 -8.611 -1.713 -3.403 1.00 1.28 N ATOM 38 CA CYS A 32 -7.167 -1.734 -3.558 1.00 1.03 C ATOM 39 C CYS A 32 -6.468 -2.245 -2.304 1.00 0.73 C ATOM 40 O CYS A 32 -6.751 -1.803 -1.190 1.00 0.77 O ATOM 41 CB CYS A 32 -6.656 -0.340 -3.911 1.00 1.23 C ATOM 42 SG CYS A 32 -7.253 0.280 -5.502 1.00 2.13 S ATOM 0 H CYS A 32 -8.958 -1.017 -2.743 1.00 1.28 H new ATOM 0 HA CYS A 32 -6.934 -2.423 -4.370 1.00 1.03 H new ATOM 0 HB2 CYS A 32 -6.955 0.355 -3.126 1.00 1.23 H new ATOM 0 HB3 CYS A 32 -5.566 -0.356 -3.924 1.00 1.23 H new ATOM 0 HG CYS A 32 -8.539 0.106 -5.581 1.00 2.13 H new ATOM 48 N GLN A 33 -5.559 -3.182 -2.507 1.00 0.59 N ATOM 49 CA GLN A 33 -4.725 -3.696 -1.439 1.00 0.41 C ATOM 50 C GLN A 33 -3.268 -3.605 -1.864 1.00 0.31 C ATOM 51 O GLN A 33 -2.965 -3.585 -3.057 1.00 0.38 O ATOM 52 CB GLN A 33 -5.093 -5.149 -1.100 1.00 0.55 C ATOM 53 CG GLN A 33 -4.880 -6.124 -2.244 1.00 0.81 C ATOM 54 CD GLN A 33 -5.222 -7.551 -1.867 1.00 1.41 C ATOM 55 OE1 GLN A 33 -4.369 -8.304 -1.391 1.00 2.06 O ATOM 56 NE2 GLN A 33 -6.468 -7.940 -2.088 1.00 2.12 N ATOM 0 H GLN A 33 -5.379 -3.607 -3.417 1.00 0.59 H new ATOM 0 HA GLN A 33 -4.887 -3.098 -0.542 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.500 -5.473 -0.245 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -6.139 -5.186 -0.795 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -5.492 -5.820 -3.093 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -3.840 -6.077 -2.567 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -7.144 -7.286 -2.483 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -6.752 -8.893 -1.863 1.00 2.12 H new ATOM 65 N CYS A 34 -2.383 -3.518 -0.883 1.00 0.22 N ATOM 66 CA CYS A 34 -0.949 -3.463 -1.123 1.00 0.19 C ATOM 67 C CYS A 34 -0.500 -4.719 -1.851 1.00 0.20 C ATOM 68 O CYS A 34 -0.432 -5.790 -1.257 1.00 0.21 O ATOM 69 CB CYS A 34 -0.224 -3.342 0.215 1.00 0.18 C ATOM 70 SG CYS A 34 1.578 -3.252 0.133 1.00 0.30 S ATOM 0 H CYS A 34 -2.639 -3.483 0.104 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.712 -2.598 -1.743 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.590 -2.451 0.725 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.498 -4.197 0.833 1.00 0.18 H new ATOM 75 N VAL A 35 -0.191 -4.576 -3.130 1.00 0.28 N ATOM 76 CA VAL A 35 0.173 -5.707 -3.977 1.00 0.33 C ATOM 77 C VAL A 35 1.407 -6.439 -3.440 1.00 0.28 C ATOM 78 O VAL A 35 1.645 -7.602 -3.765 1.00 0.37 O ATOM 79 CB VAL A 35 0.424 -5.240 -5.433 1.00 0.48 C ATOM 80 CG1 VAL A 35 1.622 -4.307 -5.505 1.00 1.36 C ATOM 81 CG2 VAL A 35 0.611 -6.427 -6.367 1.00 1.55 C ATOM 0 H VAL A 35 -0.185 -3.677 -3.612 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.664 -6.405 -3.967 1.00 0.33 H new ATOM 0 HB VAL A 35 -0.458 -4.690 -5.761 1.00 0.48 H new ATOM 0 HG11 VAL A 35 1.777 -3.993 -6.537 1.00 1.36 H new ATOM 0 HG12 VAL A 35 1.439 -3.431 -4.883 1.00 1.36 H new ATOM 0 HG13 VAL A 35 2.510 -4.827 -5.146 1.00 1.36 H new ATOM 0 HG21 VAL A 35 0.785 -6.068 -7.381 1.00 1.55 H new ATOM 0 HG22 VAL A 35 1.467 -7.017 -6.039 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -0.285 -7.047 -6.351 1.00 1.55 H new ATOM 91 N MET A 36 2.176 -5.765 -2.594 1.00 0.24 N ATOM 92 CA MET A 36 3.408 -6.339 -2.089 1.00 0.27 C ATOM 93 C MET A 36 3.181 -7.222 -0.857 1.00 0.24 C ATOM 94 O MET A 36 3.794 -8.283 -0.745 1.00 0.34 O ATOM 95 CB MET A 36 4.425 -5.246 -1.776 1.00 0.34 C ATOM 96 CG MET A 36 5.774 -5.795 -1.355 1.00 0.86 C ATOM 97 SD MET A 36 6.509 -6.869 -2.600 1.00 1.19 S ATOM 98 CE MET A 36 8.004 -7.381 -1.759 1.00 2.01 C ATOM 0 H MET A 36 1.967 -4.828 -2.248 1.00 0.24 H new ATOM 0 HA MET A 36 3.803 -6.979 -2.878 1.00 0.27 H new ATOM 0 HB2 MET A 36 4.554 -4.615 -2.655 1.00 0.34 H new ATOM 0 HB3 MET A 36 4.034 -4.610 -0.982 1.00 0.34 H new ATOM 0 HG2 MET A 36 6.451 -4.966 -1.151 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.661 -6.350 -0.424 1.00 0.86 H new ATOM 0 HE1 MET A 36 8.572 -8.053 -2.403 1.00 2.01 H new ATOM 0 HE2 MET A 36 8.609 -6.505 -1.526 1.00 2.01 H new ATOM 0 HE3 MET A 36 7.743 -7.898 -0.835 1.00 2.01 H new ATOM 108 N CYS A 37 2.319 -6.807 0.076 1.00 0.16 N ATOM 109 CA CYS A 37 2.141 -7.600 1.294 1.00 0.17 C ATOM 110 C CYS A 37 0.692 -8.078 1.471 1.00 0.18 C ATOM 111 O CYS A 37 0.381 -8.781 2.429 1.00 0.36 O ATOM 112 CB CYS A 37 2.637 -6.832 2.533 1.00 0.21 C ATOM 113 SG CYS A 37 1.589 -5.466 3.077 1.00 0.23 S ATOM 0 H CYS A 37 1.754 -5.960 0.017 1.00 0.16 H new ATOM 0 HA CYS A 37 2.754 -8.495 1.186 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.741 -7.537 3.358 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.632 -6.441 2.321 1.00 0.21 H new ATOM 118 N GLY A 38 -0.183 -7.698 0.543 1.00 0.14 N ATOM 119 CA GLY A 38 -1.551 -8.202 0.540 1.00 0.22 C ATOM 120 C GLY A 38 -2.454 -7.551 1.573 1.00 0.27 C ATOM 121 O GLY A 38 -3.527 -8.069 1.874 1.00 0.42 O ATOM 0 H GLY A 38 0.031 -7.046 -0.212 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -1.981 -8.050 -0.450 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.531 -9.277 0.717 1.00 0.22 H new ATOM 125 N LYS A 39 -2.030 -6.424 2.130 1.00 0.25 N ATOM 126 CA LYS A 39 -2.847 -5.718 3.114 1.00 0.33 C ATOM 127 C LYS A 39 -3.563 -4.533 2.476 1.00 0.21 C ATOM 128 O LYS A 39 -2.945 -3.725 1.781 1.00 0.25 O ATOM 129 CB LYS A 39 -2.000 -5.256 4.305 1.00 0.53 C ATOM 130 CG LYS A 39 -1.800 -6.330 5.365 1.00 1.04 C ATOM 131 CD LYS A 39 -1.105 -7.559 4.806 1.00 1.29 C ATOM 132 CE LYS A 39 -1.068 -8.699 5.809 1.00 1.88 C ATOM 133 NZ LYS A 39 -0.432 -9.912 5.234 1.00 2.21 N ATOM 0 H LYS A 39 -1.135 -5.981 1.922 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.599 -6.415 3.483 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -1.025 -4.930 3.942 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.476 -4.389 4.764 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -1.211 -5.923 6.187 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.767 -6.617 5.778 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -1.620 -7.887 3.903 1.00 1.29 H new ATOM 0 HD3 LYS A 39 -0.087 -7.299 4.515 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -0.519 -8.386 6.697 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -2.083 -8.936 6.129 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -1.127 -10.685 5.201 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -0.097 -9.705 4.271 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 0.374 -10.196 5.827 1.00 2.21 H new ATOM 147 N ALA A 40 -4.862 -4.438 2.716 1.00 0.25 N ATOM 148 CA ALA A 40 -5.680 -3.401 2.106 1.00 0.28 C ATOM 149 C ALA A 40 -6.002 -2.292 3.100 1.00 0.26 C ATOM 150 O ALA A 40 -5.865 -2.466 4.311 1.00 0.48 O ATOM 151 CB ALA A 40 -6.961 -4.006 1.548 1.00 0.49 C ATOM 0 H ALA A 40 -5.374 -5.070 3.332 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.111 -2.958 1.288 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.566 -3.221 1.094 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.712 -4.754 0.795 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.523 -4.476 2.355 1.00 0.49 H new ATOM 157 N PHE A 41 -6.423 -1.150 2.575 1.00 0.28 N ATOM 158 CA PHE A 41 -6.777 -0.004 3.398 1.00 0.34 C ATOM 159 C PHE A 41 -8.074 0.611 2.898 1.00 0.42 C ATOM 160 O PHE A 41 -8.393 0.529 1.712 1.00 0.52 O ATOM 161 CB PHE A 41 -5.662 1.048 3.377 1.00 0.40 C ATOM 162 CG PHE A 41 -4.429 0.632 4.128 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.330 0.844 5.493 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.374 0.023 3.472 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.203 0.453 6.187 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.244 -0.368 4.160 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.158 -0.153 5.521 1.00 0.48 C ATOM 0 H PHE A 41 -6.528 -0.993 1.573 1.00 0.28 H new ATOM 0 HA PHE A 41 -6.910 -0.346 4.424 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.393 1.260 2.342 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.042 1.976 3.804 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.143 1.320 6.020 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.436 -0.149 2.408 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -3.139 0.622 7.252 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.428 -0.842 3.635 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.275 -0.458 6.063 1.00 0.48 H new ATOM 177 N THR A 42 -8.816 1.224 3.813 1.00 0.50 N ATOM 178 CA THR A 42 -10.103 1.822 3.492 1.00 0.60 C ATOM 179 C THR A 42 -9.923 3.113 2.685 1.00 0.49 C ATOM 180 O THR A 42 -10.849 3.583 2.018 1.00 0.57 O ATOM 181 CB THR A 42 -10.920 2.105 4.778 1.00 0.79 C ATOM 182 OG1 THR A 42 -12.268 2.471 4.453 1.00 1.26 O ATOM 183 CG2 THR A 42 -10.284 3.211 5.605 1.00 1.72 C ATOM 0 H THR A 42 -8.543 1.319 4.791 1.00 0.50 H new ATOM 0 HA THR A 42 -10.656 1.108 2.882 1.00 0.60 H new ATOM 0 HB THR A 42 -10.926 1.187 5.366 1.00 0.79 H new ATOM 0 HG1 THR A 42 -12.768 2.644 5.278 1.00 1.26 H new ATOM 0 HG21 THR A 42 -10.881 3.385 6.500 1.00 1.72 H new ATOM 0 HG22 THR A 42 -9.275 2.915 5.894 1.00 1.72 H new ATOM 0 HG23 THR A 42 -10.239 4.126 5.015 1.00 1.72 H new ATOM 191 N GLN A 43 -8.729 3.689 2.752 1.00 0.40 N ATOM 192 CA GLN A 43 -8.405 4.851 1.945 1.00 0.35 C ATOM 193 C GLN A 43 -7.313 4.495 0.948 1.00 0.27 C ATOM 194 O GLN A 43 -6.216 4.073 1.324 1.00 0.22 O ATOM 195 CB GLN A 43 -7.965 6.026 2.821 1.00 0.42 C ATOM 196 CG GLN A 43 -7.701 7.294 2.028 1.00 1.19 C ATOM 197 CD GLN A 43 -7.358 8.480 2.903 1.00 1.72 C ATOM 198 OE1 GLN A 43 -6.194 8.713 3.218 1.00 2.23 O ATOM 199 NE2 GLN A 43 -8.366 9.231 3.315 1.00 2.49 N ATOM 0 H GLN A 43 -7.973 3.369 3.357 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.300 5.156 1.404 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -8.735 6.224 3.566 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.061 5.749 3.363 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -6.882 7.116 1.331 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -8.582 7.533 1.432 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -9.319 9.005 3.032 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -8.190 10.036 3.916 1.00 2.49 H new ATOM 208 N ALA A 44 -7.643 4.669 -0.329 1.00 0.33 N ATOM 209 CA ALA A 44 -6.750 4.341 -1.439 1.00 0.33 C ATOM 210 C ALA A 44 -5.386 4.993 -1.290 1.00 0.22 C ATOM 211 O ALA A 44 -4.374 4.404 -1.652 1.00 0.21 O ATOM 212 CB ALA A 44 -7.386 4.762 -2.755 1.00 0.50 C ATOM 0 H ALA A 44 -8.544 5.044 -0.626 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.598 3.262 -1.430 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.716 4.515 -3.578 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.332 4.236 -2.887 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.567 5.837 -2.744 1.00 0.50 H new ATOM 218 N SER A 45 -5.351 6.195 -0.739 1.00 0.25 N ATOM 219 CA SER A 45 -4.103 6.928 -0.643 1.00 0.26 C ATOM 220 C SER A 45 -3.220 6.390 0.479 1.00 0.22 C ATOM 221 O SER A 45 -1.996 6.336 0.332 1.00 0.28 O ATOM 222 CB SER A 45 -4.370 8.425 -0.454 1.00 0.43 C ATOM 223 OG SER A 45 -3.160 9.165 -0.446 1.00 1.29 O ATOM 0 H SER A 45 -6.163 6.678 -0.356 1.00 0.25 H new ATOM 0 HA SER A 45 -3.564 6.787 -1.580 1.00 0.26 H new ATOM 0 HB2 SER A 45 -5.015 8.786 -1.255 1.00 0.43 H new ATOM 0 HB3 SER A 45 -4.904 8.586 0.482 1.00 0.43 H new ATOM 0 HG SER A 45 -3.359 10.117 -0.326 1.00 1.29 H new ATOM 229 N SER A 46 -3.829 5.985 1.590 1.00 0.23 N ATOM 230 CA SER A 46 -3.090 5.338 2.666 1.00 0.29 C ATOM 231 C SER A 46 -2.446 4.070 2.129 1.00 0.24 C ATOM 232 O SER A 46 -1.307 3.736 2.460 1.00 0.33 O ATOM 233 CB SER A 46 -4.029 4.996 3.823 1.00 0.37 C ATOM 234 OG SER A 46 -4.846 6.104 4.154 1.00 1.13 O ATOM 0 H SER A 46 -4.828 6.093 1.767 1.00 0.23 H new ATOM 0 HA SER A 46 -2.320 6.015 3.036 1.00 0.29 H new ATOM 0 HB2 SER A 46 -4.655 4.146 3.550 1.00 0.37 H new ATOM 0 HB3 SER A 46 -3.446 4.696 4.694 1.00 0.37 H new ATOM 0 HG SER A 46 -5.440 5.863 4.895 1.00 1.13 H new ATOM 240 N LEU A 47 -3.201 3.392 1.274 1.00 0.16 N ATOM 241 CA LEU A 47 -2.738 2.203 0.581 1.00 0.23 C ATOM 242 C LEU A 47 -1.473 2.518 -0.195 1.00 0.21 C ATOM 243 O LEU A 47 -0.435 1.887 0.004 1.00 0.20 O ATOM 244 CB LEU A 47 -3.836 1.734 -0.382 1.00 0.30 C ATOM 245 CG LEU A 47 -3.741 0.289 -0.907 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.472 0.038 -1.715 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.834 -0.696 0.244 1.00 0.94 C ATOM 0 H LEU A 47 -4.159 3.656 1.042 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.519 1.417 1.303 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.797 1.849 0.119 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.842 2.406 -1.240 1.00 0.30 H new ATOM 0 HG LEU A 47 -4.583 0.141 -1.583 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -2.459 -0.996 -2.059 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -2.450 0.707 -2.575 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -1.599 0.223 -1.089 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.766 -1.713 -0.141 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -3.017 -0.517 0.943 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -4.786 -0.566 0.758 1.00 0.94 H new ATOM 259 N ILE A 48 -1.575 3.497 -1.084 1.00 0.24 N ATOM 260 CA ILE A 48 -0.459 3.872 -1.939 1.00 0.26 C ATOM 261 C ILE A 48 0.755 4.264 -1.106 1.00 0.24 C ATOM 262 O ILE A 48 1.882 3.890 -1.424 1.00 0.24 O ATOM 263 CB ILE A 48 -0.829 5.035 -2.878 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.170 4.760 -3.568 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.273 5.252 -3.906 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.212 3.459 -4.343 1.00 0.89 C ATOM 0 H ILE A 48 -2.422 4.046 -1.231 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.216 2.999 -2.545 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.932 5.945 -2.286 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.958 4.747 -2.815 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.392 5.583 -4.248 1.00 0.35 H new ATOM 0 HG21 ILE A 48 -0.000 6.077 -4.564 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.206 5.490 -3.395 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.404 4.345 -4.496 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.194 3.340 -4.801 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.449 3.474 -5.121 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -2.023 2.626 -3.666 1.00 0.89 H new ATOM 278 N ALA A 49 0.518 4.996 -0.025 1.00 0.26 N ATOM 279 CA ALA A 49 1.594 5.402 0.865 1.00 0.29 C ATOM 280 C ALA A 49 2.281 4.176 1.444 1.00 0.23 C ATOM 281 O ALA A 49 3.504 4.058 1.424 1.00 0.24 O ATOM 282 CB ALA A 49 1.043 6.277 1.978 1.00 0.36 C ATOM 0 H ALA A 49 -0.408 5.319 0.255 1.00 0.26 H new ATOM 0 HA ALA A 49 2.328 5.977 0.300 1.00 0.29 H new ATOM 0 HB1 ALA A 49 1.855 6.577 2.641 1.00 0.36 H new ATOM 0 HB2 ALA A 49 0.579 7.164 1.547 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.299 5.718 2.546 1.00 0.36 H new ATOM 288 N HIS A 50 1.465 3.249 1.912 1.00 0.20 N ATOM 289 CA HIS A 50 1.945 2.018 2.514 1.00 0.17 C ATOM 290 C HIS A 50 2.671 1.135 1.495 1.00 0.13 C ATOM 291 O HIS A 50 3.691 0.521 1.811 1.00 0.15 O ATOM 292 CB HIS A 50 0.755 1.273 3.135 1.00 0.19 C ATOM 293 CG HIS A 50 1.050 -0.117 3.594 1.00 0.23 C ATOM 294 ND1 HIS A 50 1.280 -0.470 4.906 1.00 0.34 N ATOM 295 CD2 HIS A 50 1.112 -1.263 2.880 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.468 -1.793 4.948 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.379 -2.326 3.736 1.00 0.32 N ATOM 0 H HIS A 50 0.448 3.329 1.885 1.00 0.20 H new ATOM 0 HA HIS A 50 2.670 2.264 3.290 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.388 1.850 3.984 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.052 1.234 2.403 1.00 0.19 H new ATOM 0 HD1 HIS A 50 1.303 0.165 5.704 1.00 0.34 H new ATOM 0 HD2 HIS A 50 0.975 -1.341 1.812 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.666 -2.354 5.849 1.00 0.37 H new ATOM 305 N VAL A 51 2.140 1.055 0.283 1.00 0.13 N ATOM 306 CA VAL A 51 2.732 0.201 -0.738 1.00 0.14 C ATOM 307 C VAL A 51 4.059 0.789 -1.236 1.00 0.15 C ATOM 308 O VAL A 51 4.971 0.051 -1.618 1.00 0.17 O ATOM 309 CB VAL A 51 1.765 -0.046 -1.922 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.661 1.169 -2.827 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.177 -1.282 -2.711 1.00 0.20 C ATOM 0 H VAL A 51 1.309 1.565 -0.016 1.00 0.13 H new ATOM 0 HA VAL A 51 2.930 -0.766 -0.275 1.00 0.14 H new ATOM 0 HB VAL A 51 0.774 -0.224 -1.503 1.00 0.18 H new ATOM 0 HG11 VAL A 51 0.973 0.955 -3.645 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.290 2.019 -2.254 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.645 1.406 -3.232 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.483 -1.434 -3.537 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.184 -1.144 -3.104 1.00 0.20 H new ATOM 0 HG23 VAL A 51 2.160 -2.154 -2.057 1.00 0.20 H new ATOM 321 N ARG A 52 4.178 2.120 -1.191 1.00 0.16 N ATOM 322 CA ARG A 52 5.408 2.798 -1.597 1.00 0.20 C ATOM 323 C ARG A 52 6.537 2.519 -0.613 1.00 0.18 C ATOM 324 O ARG A 52 7.702 2.736 -0.920 1.00 0.24 O ATOM 325 CB ARG A 52 5.192 4.311 -1.723 1.00 0.29 C ATOM 326 CG ARG A 52 4.463 4.721 -2.991 1.00 0.63 C ATOM 327 CD ARG A 52 4.285 6.230 -3.074 1.00 1.32 C ATOM 328 NE ARG A 52 3.676 6.634 -4.339 1.00 2.19 N ATOM 329 CZ ARG A 52 2.898 7.702 -4.492 1.00 3.12 C ATOM 330 NH1 ARG A 52 2.686 8.534 -3.482 1.00 3.46 N ATOM 331 NH2 ARG A 52 2.359 7.955 -5.675 1.00 4.10 N ATOM 0 H ARG A 52 3.437 2.747 -0.877 1.00 0.16 H new ATOM 0 HA ARG A 52 5.688 2.404 -2.574 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.626 4.661 -0.860 1.00 0.29 H new ATOM 0 HB3 ARG A 52 6.160 4.811 -1.693 1.00 0.29 H new ATOM 0 HG2 ARG A 52 5.020 4.372 -3.860 1.00 0.63 H new ATOM 0 HG3 ARG A 52 3.487 4.237 -3.022 1.00 0.63 H new ATOM 0 HD2 ARG A 52 3.663 6.569 -2.246 1.00 1.32 H new ATOM 0 HD3 ARG A 52 5.254 6.717 -2.965 1.00 1.32 H new ATOM 0 HE ARG A 52 3.860 6.058 -5.161 1.00 2.19 H new ATOM 0 HH11 ARG A 52 3.121 8.358 -2.576 1.00 3.46 H new ATOM 0 HH12 ARG A 52 2.088 9.350 -3.610 1.00 3.46 H new ATOM 0 HH21 ARG A 52 2.541 7.333 -6.462 1.00 4.10 H new ATOM 0 HH22 ARG A 52 1.761 8.772 -5.799 1.00 4.10 H new ATOM 345 N GLN A 53 6.185 2.037 0.568 1.00 0.18 N ATOM 346 CA GLN A 53 7.160 1.725 1.596 1.00 0.24 C ATOM 347 C GLN A 53 8.012 0.525 1.199 1.00 0.29 C ATOM 348 O GLN A 53 9.222 0.494 1.434 1.00 0.40 O ATOM 349 CB GLN A 53 6.437 1.443 2.902 1.00 0.33 C ATOM 350 CG GLN A 53 5.722 2.655 3.453 1.00 0.81 C ATOM 351 CD GLN A 53 6.688 3.717 3.939 1.00 1.20 C ATOM 352 OE1 GLN A 53 7.111 4.590 3.175 1.00 1.70 O ATOM 353 NE2 GLN A 53 7.039 3.656 5.213 1.00 1.91 N ATOM 0 H GLN A 53 5.219 1.852 0.839 1.00 0.18 H new ATOM 0 HA GLN A 53 7.825 2.580 1.719 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.715 0.642 2.746 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.156 1.085 3.639 1.00 0.33 H new ATOM 0 HG2 GLN A 53 5.078 3.077 2.681 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.075 2.350 4.276 1.00 0.81 H new ATOM 0 HE21 GLN A 53 6.666 2.918 5.810 1.00 1.91 H new ATOM 0 HE22 GLN A 53 7.683 4.347 5.598 1.00 1.91 H new ATOM 362 N HIS A 54 7.374 -0.458 0.580 1.00 0.29 N ATOM 363 CA HIS A 54 8.069 -1.670 0.168 1.00 0.40 C ATOM 364 C HIS A 54 8.962 -1.376 -1.029 1.00 0.49 C ATOM 365 O HIS A 54 9.964 -2.052 -1.254 1.00 0.63 O ATOM 366 CB HIS A 54 7.082 -2.779 -0.201 1.00 0.42 C ATOM 367 CG HIS A 54 6.120 -3.167 0.884 1.00 0.39 C ATOM 368 ND1 HIS A 54 6.183 -4.359 1.574 1.00 0.43 N ATOM 369 CD2 HIS A 54 5.003 -2.540 1.329 1.00 0.36 C ATOM 370 CE1 HIS A 54 5.115 -4.425 2.385 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.370 -3.344 2.269 1.00 0.37 N ATOM 0 H HIS A 54 6.380 -0.441 0.352 1.00 0.29 H new ATOM 0 HA HIS A 54 8.674 -2.009 1.009 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.511 -2.460 -1.073 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.647 -3.663 -0.496 1.00 0.42 H new ATOM 0 HD1 HIS A 54 6.913 -5.066 1.484 1.00 0.43 H new ATOM 0 HD2 HIS A 54 4.660 -1.569 1.004 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.896 -5.252 3.044 1.00 0.41 H new ATOM 379 N THR A 55 8.593 -0.357 -1.793 1.00 0.52 N ATOM 380 CA THR A 55 9.345 0.017 -2.977 1.00 0.70 C ATOM 381 C THR A 55 10.028 1.364 -2.764 1.00 0.93 C ATOM 382 O THR A 55 10.385 2.064 -3.716 1.00 1.29 O ATOM 383 CB THR A 55 8.429 0.061 -4.226 1.00 0.88 C ATOM 384 OG1 THR A 55 9.199 0.342 -5.399 1.00 1.18 O ATOM 385 CG2 THR A 55 7.335 1.110 -4.076 1.00 1.63 C ATOM 0 H THR A 55 7.775 0.225 -1.611 1.00 0.52 H new ATOM 0 HA THR A 55 10.110 -0.740 -3.150 1.00 0.70 H new ATOM 0 HB THR A 55 7.959 -0.918 -4.323 1.00 0.88 H new ATOM 0 HG1 THR A 55 9.852 1.045 -5.201 1.00 1.18 H new ATOM 0 HG21 THR A 55 6.710 1.115 -4.969 1.00 1.63 H new ATOM 0 HG22 THR A 55 6.722 0.875 -3.206 1.00 1.63 H new ATOM 0 HG23 THR A 55 7.788 2.093 -3.945 1.00 1.63 H new ATOM 393 N GLY A 56 10.222 1.714 -1.504 1.00 1.02 N ATOM 394 CA GLY A 56 10.821 2.984 -1.173 1.00 1.44 C ATOM 395 C GLY A 56 11.895 2.852 -0.116 1.00 1.76 C ATOM 396 O GLY A 56 12.764 1.986 -0.216 1.00 2.33 O ATOM 0 H GLY A 56 9.973 1.136 -0.701 1.00 1.02 H new ATOM 0 HA2 GLY A 56 11.251 3.426 -2.072 1.00 1.44 H new ATOM 0 HA3 GLY A 56 10.048 3.667 -0.820 1.00 1.44 H new ATOM 400 N GLU A 57 11.819 3.690 0.906 1.00 2.20 N ATOM 401 CA GLU A 57 12.849 3.746 1.935 1.00 2.95 C ATOM 402 C GLU A 57 12.250 3.686 3.337 1.00 3.88 C ATOM 403 O GLU A 57 11.074 3.991 3.543 1.00 4.16 O ATOM 404 CB GLU A 57 13.677 5.025 1.783 1.00 3.08 C ATOM 405 CG GLU A 57 14.641 5.000 0.612 1.00 3.47 C ATOM 406 CD GLU A 57 15.745 3.983 0.807 1.00 3.95 C ATOM 407 OE1 GLU A 57 16.537 4.124 1.763 1.00 4.44 O ATOM 408 OE2 GLU A 57 15.828 3.037 -0.002 1.00 4.20 O ATOM 0 H GLU A 57 11.050 4.345 1.046 1.00 2.20 H new ATOM 0 HA GLU A 57 13.491 2.875 1.805 1.00 2.95 H new ATOM 0 HB2 GLU A 57 13.001 5.872 1.666 1.00 3.08 H new ATOM 0 HB3 GLU A 57 14.241 5.192 2.701 1.00 3.08 H new ATOM 0 HG2 GLU A 57 14.094 4.770 -0.303 1.00 3.47 H new ATOM 0 HG3 GLU A 57 15.079 5.990 0.482 1.00 3.47 H new ATOM 415 N LYS A 58 13.076 3.277 4.289 1.00 4.76 N ATOM 416 CA LYS A 58 12.722 3.325 5.696 1.00 5.91 C ATOM 417 C LYS A 58 13.025 4.713 6.241 1.00 6.41 C ATOM 418 O LYS A 58 14.197 5.141 6.154 1.00 6.49 O ATOM 419 CB LYS A 58 13.491 2.259 6.485 1.00 6.82 C ATOM 420 CG LYS A 58 13.370 2.411 7.995 1.00 7.15 C ATOM 421 CD LYS A 58 14.078 1.291 8.742 1.00 8.13 C ATOM 422 CE LYS A 58 13.393 -0.051 8.533 1.00 8.58 C ATOM 423 NZ LYS A 58 12.007 -0.057 9.064 1.00 8.74 N ATOM 0 H LYS A 58 14.008 2.904 4.106 1.00 4.76 H new ATOM 0 HA LYS A 58 11.657 3.118 5.805 1.00 5.91 H new ATOM 0 HB2 LYS A 58 13.126 1.273 6.197 1.00 6.82 H new ATOM 0 HB3 LYS A 58 14.544 2.303 6.207 1.00 6.82 H new ATOM 0 HG2 LYS A 58 13.791 3.370 8.297 1.00 7.15 H new ATOM 0 HG3 LYS A 58 12.316 2.423 8.274 1.00 7.15 H new ATOM 0 HD2 LYS A 58 15.113 1.227 8.405 1.00 8.13 H new ATOM 0 HD3 LYS A 58 14.103 1.524 9.807 1.00 8.13 H new ATOM 0 HE2 LYS A 58 13.374 -0.287 7.469 1.00 8.58 H new ATOM 0 HE3 LYS A 58 13.972 -0.834 9.023 1.00 8.58 H new ATOM 0 HZ1 LYS A 58 11.661 -1.036 9.120 1.00 8.74 H new ATOM 0 HZ2 LYS A 58 11.997 0.369 10.013 1.00 8.74 H new ATOM 0 HZ3 LYS A 58 11.391 0.492 8.432 1.00 8.74 H new TER 437 LYS A 58 HETATM 438 ZN ZN A 101 2.367 -3.445 2.287 1.00 0.30 ZN