USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 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 78 HIS HE2 : A 78 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HE2 : A 82 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 70 THR OG1 : rot 180:sc= 0.00654 USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 140:sc= 0.773 (180deg=-0.111) USER MOD Single : A 67 LYS NZ :NH3+ -150:sc= -0.229 (180deg=-1) USER MOD Single : A 68 GLN :FLIP amide:sc= -3.12! C(o=-3.8!,f=-3.1!) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -1.19 K(o=-1.2,f=-2.4) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 71:sc= 1.06 USER MOD Single : A 86 LYS NZ :NH3+ 169:sc= -0.0304 (180deg=-0.181) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 58 9.790 5.598 6.059 1.00 1.54 N ATOM 2 CA GLY A 58 9.683 5.857 4.603 1.00 1.10 C ATOM 3 C GLY A 58 9.281 4.623 3.840 1.00 0.80 C ATOM 4 O GLY A 58 8.091 4.391 3.658 1.00 0.71 O ATOM 0 HA2 GLY A 58 8.952 6.646 4.428 1.00 1.10 H new ATOM 0 HA3 GLY A 58 10.640 6.220 4.228 1.00 1.10 H new ATOM 8 N PRO A 59 10.255 3.834 3.358 1.00 0.80 N ATOM 9 CA PRO A 59 9.990 2.577 2.665 1.00 0.76 C ATOM 10 C PRO A 59 8.861 1.773 3.307 1.00 0.64 C ATOM 11 O PRO A 59 8.963 1.324 4.451 1.00 0.92 O ATOM 12 CB PRO A 59 11.318 1.845 2.813 1.00 1.20 C ATOM 13 CG PRO A 59 12.344 2.921 2.793 1.00 1.27 C ATOM 14 CD PRO A 59 11.697 4.134 3.409 1.00 1.04 C ATOM 0 HA PRO A 59 9.664 2.728 1.636 1.00 0.76 H new ATOM 0 HB2 PRO A 59 11.356 1.278 3.743 1.00 1.20 H new ATOM 0 HB3 PRO A 59 11.472 1.135 2.000 1.00 1.20 H new ATOM 0 HG2 PRO A 59 13.229 2.625 3.356 1.00 1.27 H new ATOM 0 HG3 PRO A 59 12.669 3.129 1.774 1.00 1.27 H new ATOM 0 HD2 PRO A 59 12.036 4.290 4.433 1.00 1.04 H new ATOM 0 HD3 PRO A 59 11.936 5.040 2.852 1.00 1.04 H new ATOM 22 N LEU A 60 7.788 1.601 2.557 1.00 0.38 N ATOM 23 CA LEU A 60 6.631 0.867 3.024 1.00 0.29 C ATOM 24 C LEU A 60 6.439 -0.410 2.235 1.00 0.31 C ATOM 25 O LEU A 60 6.085 -0.384 1.058 1.00 0.52 O ATOM 26 CB LEU A 60 5.379 1.735 2.946 1.00 0.29 C ATOM 27 CG LEU A 60 5.405 2.983 3.829 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.174 3.836 3.589 1.00 0.50 C ATOM 29 CD2 LEU A 60 5.500 2.592 5.297 1.00 0.51 C ATOM 0 H LEU A 60 7.696 1.966 1.609 1.00 0.38 H new ATOM 0 HA LEU A 60 6.804 0.597 4.066 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.232 2.043 1.911 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.517 1.129 3.224 1.00 0.29 H new ATOM 0 HG LEU A 60 6.285 3.570 3.566 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.213 4.719 4.227 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.143 4.145 2.544 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.280 3.258 3.823 1.00 0.50 H new ATOM 0 HD21 LEU A 60 5.518 3.491 5.913 1.00 0.51 H new ATOM 0 HD22 LEU A 60 4.637 1.983 5.568 1.00 0.51 H new ATOM 0 HD23 LEU A 60 6.413 2.021 5.463 1.00 0.51 H new ATOM 41 N LYS A 61 6.668 -1.524 2.901 1.00 0.26 N ATOM 42 CA LYS A 61 6.592 -2.831 2.273 1.00 0.29 C ATOM 43 C LYS A 61 5.139 -3.293 2.210 1.00 0.27 C ATOM 44 O LYS A 61 4.513 -3.523 3.243 1.00 0.38 O ATOM 45 CB LYS A 61 7.426 -3.829 3.084 1.00 0.46 C ATOM 46 CG LYS A 61 7.737 -5.131 2.363 1.00 0.83 C ATOM 47 CD LYS A 61 8.706 -4.917 1.213 1.00 1.03 C ATOM 48 CE LYS A 61 9.280 -6.237 0.722 1.00 1.48 C ATOM 49 NZ LYS A 61 10.239 -6.054 -0.400 1.00 1.99 N ATOM 0 H LYS A 61 6.912 -1.551 3.891 1.00 0.26 H new ATOM 0 HA LYS A 61 6.984 -2.772 1.258 1.00 0.29 H new ATOM 0 HB2 LYS A 61 8.365 -3.352 3.366 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.895 -4.059 4.008 1.00 0.46 H new ATOM 0 HG2 LYS A 61 8.161 -5.846 3.068 1.00 0.83 H new ATOM 0 HG3 LYS A 61 6.813 -5.567 1.984 1.00 0.83 H new ATOM 0 HD2 LYS A 61 8.195 -4.413 0.393 1.00 1.03 H new ATOM 0 HD3 LYS A 61 9.516 -4.263 1.534 1.00 1.03 H new ATOM 0 HE2 LYS A 61 9.782 -6.741 1.547 1.00 1.48 H new ATOM 0 HE3 LYS A 61 8.466 -6.887 0.399 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 11.043 -6.702 -0.278 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 9.762 -6.259 -1.301 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 10.583 -5.073 -0.406 1.00 1.99 H new ATOM 63 N CYS A 62 4.603 -3.411 1.003 1.00 0.23 N ATOM 64 CA CYS A 62 3.245 -3.880 0.832 1.00 0.24 C ATOM 65 C CYS A 62 3.176 -5.358 1.165 1.00 0.27 C ATOM 66 O CYS A 62 3.684 -6.190 0.418 1.00 0.33 O ATOM 67 CB CYS A 62 2.716 -3.645 -0.593 1.00 0.26 C ATOM 68 SG CYS A 62 1.056 -4.353 -0.808 1.00 0.46 S ATOM 0 H CYS A 62 5.089 -3.188 0.135 1.00 0.23 H new ATOM 0 HA CYS A 62 2.613 -3.307 1.510 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.687 -2.575 -0.800 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.400 -4.091 -1.315 1.00 0.26 H new ATOM 73 N ARG A 63 2.537 -5.668 2.284 1.00 0.46 N ATOM 74 CA ARG A 63 2.432 -7.038 2.770 1.00 0.55 C ATOM 75 C ARG A 63 1.756 -7.946 1.743 1.00 0.45 C ATOM 76 O ARG A 63 2.011 -9.146 1.698 1.00 0.52 O ATOM 77 CB ARG A 63 1.640 -7.056 4.082 1.00 0.77 C ATOM 78 CG ARG A 63 1.650 -8.397 4.793 1.00 1.41 C ATOM 79 CD ARG A 63 3.052 -8.773 5.233 1.00 1.67 C ATOM 80 NE ARG A 63 3.085 -10.062 5.914 1.00 2.32 N ATOM 81 CZ ARG A 63 4.132 -10.514 6.592 1.00 2.91 C ATOM 82 NH1 ARG A 63 5.220 -9.762 6.710 1.00 3.00 N ATOM 83 NH2 ARG A 63 4.087 -11.710 7.159 1.00 3.86 N ATOM 0 H ARG A 63 2.077 -4.979 2.880 1.00 0.46 H new ATOM 0 HA ARG A 63 3.440 -7.418 2.940 1.00 0.55 H new ATOM 0 HB2 ARG A 63 2.049 -6.299 4.751 1.00 0.77 H new ATOM 0 HB3 ARG A 63 0.608 -6.774 3.875 1.00 0.77 H new ATOM 0 HG2 ARG A 63 0.992 -8.356 5.661 1.00 1.41 H new ATOM 0 HG3 ARG A 63 1.255 -9.167 4.130 1.00 1.41 H new ATOM 0 HD2 ARG A 63 3.708 -8.806 4.363 1.00 1.67 H new ATOM 0 HD3 ARG A 63 3.442 -8.002 5.898 1.00 1.67 H new ATOM 0 HE ARG A 63 2.254 -10.651 5.866 1.00 2.32 H new ATOM 0 HH11 ARG A 63 5.250 -8.838 6.280 1.00 3.00 H new ATOM 0 HH12 ARG A 63 6.025 -10.109 7.231 1.00 3.00 H new ATOM 0 HH21 ARG A 63 3.248 -12.283 7.074 1.00 3.86 H new ATOM 0 HH22 ARG A 63 4.892 -12.058 7.680 1.00 3.86 H new ATOM 97 N GLU A 64 0.906 -7.363 0.906 1.00 0.38 N ATOM 98 CA GLU A 64 0.123 -8.138 -0.044 1.00 0.35 C ATOM 99 C GLU A 64 0.797 -8.252 -1.412 1.00 0.30 C ATOM 100 O GLU A 64 0.456 -9.133 -2.200 1.00 0.40 O ATOM 101 CB GLU A 64 -1.266 -7.529 -0.191 1.00 0.43 C ATOM 102 CG GLU A 64 -2.174 -7.808 0.992 1.00 0.62 C ATOM 103 CD GLU A 64 -2.450 -9.286 1.151 1.00 1.39 C ATOM 104 OE1 GLU A 64 -3.214 -9.839 0.330 1.00 2.18 O ATOM 105 OE2 GLU A 64 -1.878 -9.914 2.067 1.00 1.91 O ATOM 0 H GLU A 64 0.743 -6.357 0.867 1.00 0.38 H new ATOM 0 HA GLU A 64 0.044 -9.149 0.354 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -1.170 -6.451 -0.320 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.731 -7.918 -1.097 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -1.713 -7.424 1.902 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -3.115 -7.274 0.862 1.00 0.62 H new ATOM 112 N CYS A 65 1.730 -7.355 -1.710 1.00 0.22 N ATOM 113 CA CYS A 65 2.447 -7.417 -2.983 1.00 0.23 C ATOM 114 C CYS A 65 3.872 -7.919 -2.816 1.00 0.24 C ATOM 115 O CYS A 65 4.361 -8.703 -3.629 1.00 0.32 O ATOM 116 CB CYS A 65 2.501 -6.044 -3.630 1.00 0.22 C ATOM 117 SG CYS A 65 0.959 -5.479 -4.323 1.00 0.32 S ATOM 0 H CYS A 65 2.007 -6.586 -1.099 1.00 0.22 H new ATOM 0 HA CYS A 65 1.898 -8.117 -3.613 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.835 -5.321 -2.886 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.253 -6.060 -4.419 1.00 0.22 H new ATOM 122 N GLY A 66 4.536 -7.454 -1.771 1.00 0.22 N ATOM 123 CA GLY A 66 5.927 -7.794 -1.577 1.00 0.30 C ATOM 124 C GLY A 66 6.842 -6.699 -2.078 1.00 0.30 C ATOM 125 O GLY A 66 8.064 -6.810 -2.003 1.00 0.40 O ATOM 0 H GLY A 66 4.137 -6.848 -1.054 1.00 0.22 H new ATOM 0 HA2 GLY A 66 6.115 -7.970 -0.518 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.151 -8.724 -2.099 1.00 0.30 H new ATOM 129 N LYS A 67 6.252 -5.634 -2.601 1.00 0.26 N ATOM 130 CA LYS A 67 7.014 -4.491 -3.036 1.00 0.29 C ATOM 131 C LYS A 67 6.789 -3.343 -2.067 1.00 0.31 C ATOM 132 O LYS A 67 6.057 -3.488 -1.099 1.00 0.65 O ATOM 133 CB LYS A 67 6.698 -4.122 -4.494 1.00 0.42 C ATOM 134 CG LYS A 67 5.224 -4.040 -4.849 1.00 0.58 C ATOM 135 CD LYS A 67 4.626 -2.692 -4.498 1.00 0.70 C ATOM 136 CE LYS A 67 3.402 -2.401 -5.347 1.00 0.89 C ATOM 137 NZ LYS A 67 3.721 -2.388 -6.800 1.00 1.28 N ATOM 0 H LYS A 67 5.244 -5.545 -2.731 1.00 0.26 H new ATOM 0 HA LYS A 67 8.076 -4.735 -3.025 1.00 0.29 H new ATOM 0 HB2 LYS A 67 7.160 -3.159 -4.714 1.00 0.42 H new ATOM 0 HB3 LYS A 67 7.169 -4.858 -5.146 1.00 0.42 H new ATOM 0 HG2 LYS A 67 5.098 -4.225 -5.916 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.681 -4.825 -4.323 1.00 0.58 H new ATOM 0 HD2 LYS A 67 4.353 -2.675 -3.443 1.00 0.70 H new ATOM 0 HD3 LYS A 67 5.371 -1.910 -4.647 1.00 0.70 H new ATOM 0 HE2 LYS A 67 2.638 -3.153 -5.151 1.00 0.89 H new ATOM 0 HE3 LYS A 67 2.982 -1.437 -5.059 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 3.080 -1.732 -7.290 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 4.704 -2.078 -6.937 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 3.602 -3.345 -7.190 1.00 1.28 H new ATOM 151 N GLN A 68 7.389 -2.216 -2.342 1.00 0.34 N ATOM 152 CA GLN A 68 7.632 -1.198 -1.320 1.00 0.33 C ATOM 153 C GLN A 68 7.436 0.216 -1.870 1.00 0.35 C ATOM 154 O GLN A 68 7.671 0.464 -3.054 1.00 0.45 O ATOM 155 CB GLN A 68 9.060 -1.385 -0.800 1.00 0.48 C ATOM 156 CG GLN A 68 9.409 -0.554 0.417 1.00 1.24 C ATOM 157 CD GLN A 68 10.773 -0.903 0.970 1.00 1.31 C ATOM 158 OE1 GLN A 68 11.796 -0.233 0.470 1.00 1.77 O flip ATOM 159 NE2 GLN A 68 10.907 -1.773 1.834 1.00 1.50 N flip ATOM 0 H GLN A 68 7.727 -1.966 -3.271 1.00 0.34 H new ATOM 0 HA GLN A 68 6.912 -1.318 -0.510 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.208 -2.437 -0.558 1.00 0.48 H new ATOM 0 HB3 GLN A 68 9.758 -1.141 -1.601 1.00 0.48 H new ATOM 0 HG2 GLN A 68 9.385 0.503 0.153 1.00 1.24 H new ATOM 0 HG3 GLN A 68 8.655 -0.707 1.189 1.00 1.24 H new ATOM 0 HE21 GLN A 68 10.089 -2.266 2.192 1.00 1.50 H new ATOM 0 HE22 GLN A 68 11.836 -1.999 2.190 1.00 1.50 H new ATOM 168 N PHE A 69 7.000 1.142 -1.012 1.00 0.33 N ATOM 169 CA PHE A 69 6.762 2.521 -1.436 1.00 0.39 C ATOM 170 C PHE A 69 7.517 3.506 -0.556 1.00 0.49 C ATOM 171 O PHE A 69 7.599 3.332 0.650 1.00 0.87 O ATOM 172 CB PHE A 69 5.270 2.851 -1.399 1.00 0.41 C ATOM 173 CG PHE A 69 4.490 2.248 -2.529 1.00 0.40 C ATOM 174 CD1 PHE A 69 3.941 0.981 -2.406 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.312 2.940 -3.713 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.224 0.421 -3.444 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.595 2.384 -4.753 1.00 0.59 C ATOM 178 CZ PHE A 69 3.040 1.141 -4.621 1.00 0.55 C ATOM 0 H PHE A 69 6.806 0.962 -0.027 1.00 0.33 H new ATOM 0 HA PHE A 69 7.126 2.612 -2.459 1.00 0.39 H new ATOM 0 HB2 PHE A 69 4.853 2.501 -0.454 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.146 3.934 -1.421 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.076 0.427 -1.489 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.739 3.926 -3.825 1.00 0.51 H new ATOM 0 HE1 PHE A 69 2.808 -0.571 -3.344 1.00 0.49 H new ATOM 0 HE2 PHE A 69 3.472 2.933 -5.675 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.460 0.719 -5.428 1.00 0.55 H new ATOM 188 N THR A 70 8.064 4.540 -1.171 1.00 0.41 N ATOM 189 CA THR A 70 8.811 5.558 -0.449 1.00 0.50 C ATOM 190 C THR A 70 7.884 6.626 0.127 1.00 0.38 C ATOM 191 O THR A 70 8.238 7.328 1.074 1.00 0.51 O ATOM 192 CB THR A 70 9.832 6.228 -1.379 1.00 0.73 C ATOM 193 OG1 THR A 70 9.171 6.687 -2.567 1.00 1.77 O ATOM 194 CG2 THR A 70 10.933 5.252 -1.757 1.00 1.10 C ATOM 0 H THR A 70 8.005 4.698 -2.177 1.00 0.41 H new ATOM 0 HA THR A 70 9.328 5.063 0.373 1.00 0.50 H new ATOM 0 HB THR A 70 10.278 7.073 -0.855 1.00 0.73 H new ATOM 0 HG1 THR A 70 9.823 7.116 -3.159 1.00 1.77 H new ATOM 0 HG21 THR A 70 11.647 5.746 -2.416 1.00 1.10 H new ATOM 0 HG22 THR A 70 11.445 4.914 -0.856 1.00 1.10 H new ATOM 0 HG23 THR A 70 10.498 4.394 -2.270 1.00 1.10 H new ATOM 202 N THR A 71 6.703 6.743 -0.460 1.00 0.35 N ATOM 203 CA THR A 71 5.735 7.749 -0.058 1.00 0.26 C ATOM 204 C THR A 71 4.605 7.109 0.751 1.00 0.20 C ATOM 205 O THR A 71 4.011 6.109 0.336 1.00 0.21 O ATOM 206 CB THR A 71 5.152 8.445 -1.301 1.00 0.36 C ATOM 207 OG1 THR A 71 6.207 8.720 -2.234 1.00 0.90 O ATOM 208 CG2 THR A 71 4.453 9.744 -0.928 1.00 0.85 C ATOM 0 H THR A 71 6.390 6.145 -1.225 1.00 0.35 H new ATOM 0 HA THR A 71 6.241 8.487 0.565 1.00 0.26 H new ATOM 0 HB THR A 71 4.417 7.779 -1.753 1.00 0.36 H new ATOM 0 HG1 THR A 71 5.836 9.162 -3.026 1.00 0.90 H new ATOM 0 HG21 THR A 71 4.052 10.212 -1.827 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.639 9.533 -0.234 1.00 0.85 H new ATOM 0 HG23 THR A 71 5.167 10.419 -0.455 1.00 0.85 H new ATOM 216 N SER A 72 4.322 7.707 1.907 1.00 0.22 N ATOM 217 CA SER A 72 3.328 7.190 2.843 1.00 0.29 C ATOM 218 C SER A 72 1.937 7.126 2.217 1.00 0.27 C ATOM 219 O SER A 72 1.249 6.108 2.313 1.00 0.31 O ATOM 220 CB SER A 72 3.293 8.069 4.091 1.00 0.40 C ATOM 221 OG SER A 72 4.596 8.261 4.617 1.00 1.42 O ATOM 0 H SER A 72 4.777 8.565 2.220 1.00 0.22 H new ATOM 0 HA SER A 72 3.618 6.174 3.111 1.00 0.29 H new ATOM 0 HB2 SER A 72 2.850 9.035 3.847 1.00 0.40 H new ATOM 0 HB3 SER A 72 2.657 7.608 4.847 1.00 0.40 H new ATOM 0 HG SER A 72 4.547 8.828 5.414 1.00 1.42 H new ATOM 227 N GLY A 73 1.531 8.215 1.572 1.00 0.27 N ATOM 228 CA GLY A 73 0.223 8.267 0.946 1.00 0.32 C ATOM 229 C GLY A 73 0.076 7.255 -0.169 1.00 0.28 C ATOM 230 O GLY A 73 -1.007 6.713 -0.386 1.00 0.32 O ATOM 0 H GLY A 73 2.087 9.065 1.472 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.544 8.088 1.699 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.053 9.268 0.549 1.00 0.32 H new ATOM 234 N ASN A 74 1.175 6.983 -0.866 1.00 0.25 N ATOM 235 CA ASN A 74 1.167 6.031 -1.972 1.00 0.26 C ATOM 236 C ASN A 74 0.795 4.639 -1.486 1.00 0.21 C ATOM 237 O ASN A 74 -0.051 3.977 -2.079 1.00 0.24 O ATOM 238 CB ASN A 74 2.531 5.990 -2.675 1.00 0.33 C ATOM 239 CG ASN A 74 2.770 7.200 -3.559 1.00 0.89 C ATOM 240 OD1 ASN A 74 2.264 8.292 -3.293 1.00 1.81 O ATOM 241 ND2 ASN A 74 3.546 7.019 -4.617 1.00 1.45 N ATOM 0 H ASN A 74 2.084 7.409 -0.684 1.00 0.25 H new ATOM 0 HA ASN A 74 0.416 6.366 -2.688 1.00 0.26 H new ATOM 0 HB2 ASN A 74 3.320 5.931 -1.925 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.597 5.085 -3.279 1.00 0.33 H new ATOM 0 HD21 ASN A 74 3.743 7.799 -5.245 1.00 1.45 H new ATOM 0 HD22 ASN A 74 3.947 6.100 -4.804 1.00 1.45 H new ATOM 248 N LEU A 75 1.408 4.210 -0.390 1.00 0.18 N ATOM 249 CA LEU A 75 1.171 2.873 0.141 1.00 0.18 C ATOM 250 C LEU A 75 -0.166 2.817 0.879 1.00 0.16 C ATOM 251 O LEU A 75 -0.832 1.788 0.884 1.00 0.19 O ATOM 252 CB LEU A 75 2.329 2.469 1.062 1.00 0.22 C ATOM 253 CG LEU A 75 2.413 0.992 1.477 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.605 0.743 2.739 1.00 0.38 C ATOM 255 CD2 LEU A 75 1.944 0.076 0.356 1.00 0.36 C ATOM 0 H LEU A 75 2.072 4.767 0.148 1.00 0.18 H new ATOM 0 HA LEU A 75 1.122 2.164 -0.685 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.263 2.734 0.567 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.266 3.072 1.968 1.00 0.22 H new ATOM 0 HG LEU A 75 3.459 0.764 1.683 1.00 0.22 H new ATOM 0 HD11 LEU A 75 1.678 -0.309 3.016 1.00 0.38 H new ATOM 0 HD12 LEU A 75 1.996 1.359 3.549 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.561 1.000 2.559 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.015 -0.962 0.680 1.00 0.36 H new ATOM 0 HD22 LEU A 75 0.909 0.308 0.106 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.572 0.226 -0.523 1.00 0.36 H new ATOM 267 N LYS A 76 -0.562 3.926 1.491 1.00 0.16 N ATOM 268 CA LYS A 76 -1.846 3.988 2.183 1.00 0.21 C ATOM 269 C LYS A 76 -3.003 3.892 1.195 1.00 0.18 C ATOM 270 O LYS A 76 -3.961 3.152 1.420 1.00 0.19 O ATOM 271 CB LYS A 76 -1.954 5.265 3.013 1.00 0.32 C ATOM 272 CG LYS A 76 -1.331 5.148 4.396 1.00 1.06 C ATOM 273 CD LYS A 76 -2.028 4.078 5.223 1.00 0.95 C ATOM 274 CE LYS A 76 -1.245 2.772 5.251 1.00 1.26 C ATOM 275 NZ LYS A 76 -0.069 2.849 6.158 1.00 1.93 N ATOM 0 H LYS A 76 -0.019 4.789 1.523 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.904 3.135 2.858 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -1.471 6.080 2.474 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -3.006 5.532 3.119 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -0.272 4.907 4.302 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -1.395 6.107 4.909 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -2.164 4.440 6.242 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -3.022 3.895 4.814 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -1.900 1.963 5.574 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -0.910 2.528 4.243 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 0.437 1.940 6.149 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 0.569 3.604 5.835 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -0.390 3.057 7.125 1.00 1.93 H new ATOM 289 N ARG A 77 -2.902 4.633 0.100 1.00 0.19 N ATOM 290 CA ARG A 77 -3.876 4.545 -0.982 1.00 0.22 C ATOM 291 C ARG A 77 -3.797 3.169 -1.637 1.00 0.19 C ATOM 292 O ARG A 77 -4.806 2.596 -2.063 1.00 0.23 O ATOM 293 CB ARG A 77 -3.596 5.639 -2.012 1.00 0.30 C ATOM 294 CG ARG A 77 -4.496 5.597 -3.234 1.00 1.10 C ATOM 295 CD ARG A 77 -4.108 6.684 -4.218 1.00 1.76 C ATOM 296 NE ARG A 77 -4.942 6.684 -5.418 1.00 2.34 N ATOM 297 CZ ARG A 77 -4.954 7.677 -6.307 1.00 3.09 C ATOM 298 NH1 ARG A 77 -4.186 8.741 -6.128 1.00 3.40 N ATOM 299 NH2 ARG A 77 -5.730 7.599 -7.377 1.00 3.92 N ATOM 0 H ARG A 77 -2.152 5.305 -0.064 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.880 4.685 -0.580 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.704 6.611 -1.530 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -2.559 5.558 -2.337 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -4.422 4.621 -3.714 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -5.535 5.726 -2.932 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -4.183 7.655 -3.728 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -3.065 6.552 -4.506 1.00 1.76 H new ATOM 0 HE ARG A 77 -5.548 5.880 -5.584 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -3.583 8.802 -5.308 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -4.198 9.499 -6.810 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -6.319 6.779 -7.521 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -5.739 8.359 -8.057 1.00 3.92 H new ATOM 313 N HIS A 78 -2.584 2.644 -1.689 1.00 0.17 N ATOM 314 CA HIS A 78 -2.319 1.336 -2.260 1.00 0.21 C ATOM 315 C HIS A 78 -2.978 0.237 -1.423 1.00 0.17 C ATOM 316 O HIS A 78 -3.628 -0.655 -1.960 1.00 0.20 O ATOM 317 CB HIS A 78 -0.806 1.128 -2.341 1.00 0.26 C ATOM 318 CG HIS A 78 -0.385 -0.086 -3.093 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.513 -0.231 -4.455 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.203 -1.218 -2.645 1.00 0.25 C ATOM 321 CE1 HIS A 78 -0.010 -1.419 -4.790 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.443 -2.064 -3.723 1.00 0.35 N ATOM 0 H HIS A 78 -1.752 3.116 -1.334 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.744 1.283 -3.262 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.357 2.003 -2.810 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.406 1.069 -1.329 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -0.921 0.450 -5.095 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.447 -1.431 -1.615 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.024 -1.806 -5.798 1.00 0.49 H new ATOM 330 N LEU A 79 -2.822 0.306 -0.107 1.00 0.18 N ATOM 331 CA LEU A 79 -3.450 -0.665 0.784 1.00 0.21 C ATOM 332 C LEU A 79 -4.946 -0.405 0.899 1.00 0.21 C ATOM 333 O LEU A 79 -5.706 -1.284 1.297 1.00 0.25 O ATOM 334 CB LEU A 79 -2.811 -0.647 2.172 1.00 0.32 C ATOM 335 CG LEU A 79 -1.358 -1.121 2.237 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.932 -1.273 3.685 1.00 0.51 C ATOM 337 CD2 LEU A 79 -1.185 -2.435 1.493 1.00 0.48 C ATOM 0 H LEU A 79 -2.269 1.020 0.367 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.294 -1.652 0.349 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.860 0.370 2.562 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.408 -1.272 2.835 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.726 -0.375 1.756 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.104 -1.611 3.726 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -1.021 -0.313 4.193 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.572 -2.005 4.178 1.00 0.51 H new ATOM 0 HD21 LEU A 79 -0.144 -2.753 1.553 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.823 -3.195 1.944 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.464 -2.301 0.448 1.00 0.48 H new ATOM 349 N ARG A 80 -5.359 0.803 0.552 1.00 0.23 N ATOM 350 CA ARG A 80 -6.769 1.163 0.544 1.00 0.29 C ATOM 351 C ARG A 80 -7.530 0.266 -0.428 1.00 0.25 C ATOM 352 O ARG A 80 -8.568 -0.304 -0.084 1.00 0.36 O ATOM 353 CB ARG A 80 -6.922 2.636 0.155 1.00 0.40 C ATOM 354 CG ARG A 80 -8.351 3.151 0.174 1.00 0.84 C ATOM 355 CD ARG A 80 -8.394 4.620 -0.213 1.00 1.12 C ATOM 356 NE ARG A 80 -9.753 5.160 -0.223 1.00 1.84 N ATOM 357 CZ ARG A 80 -10.033 6.464 -0.243 1.00 2.49 C ATOM 358 NH1 ARG A 80 -9.056 7.360 -0.222 1.00 2.61 N ATOM 359 NH2 ARG A 80 -11.291 6.868 -0.264 1.00 3.41 N ATOM 0 H ARG A 80 -4.733 1.557 0.270 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.186 1.020 1.541 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.323 3.242 0.835 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.512 2.778 -0.845 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -8.962 2.569 -0.516 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -8.778 3.018 1.168 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -7.784 5.194 0.485 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -7.950 4.745 -1.201 1.00 1.12 H new ATOM 0 HE ARG A 80 -10.532 4.501 -0.214 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -8.084 7.054 -0.190 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -9.277 8.356 -0.238 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -12.047 6.183 -0.265 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -11.506 7.865 -0.279 1.00 3.41 H new ATOM 373 N ILE A 81 -6.991 0.114 -1.636 1.00 0.21 N ATOM 374 CA ILE A 81 -7.608 -0.755 -2.630 1.00 0.27 C ATOM 375 C ILE A 81 -7.399 -2.227 -2.255 1.00 0.25 C ATOM 376 O ILE A 81 -8.198 -3.088 -2.622 1.00 0.36 O ATOM 377 CB ILE A 81 -7.078 -0.475 -4.065 1.00 0.43 C ATOM 378 CG1 ILE A 81 -7.946 -1.177 -5.111 1.00 1.35 C ATOM 379 CG2 ILE A 81 -5.630 -0.908 -4.216 1.00 1.13 C ATOM 380 CD1 ILE A 81 -9.371 -0.669 -5.159 1.00 1.83 C ATOM 0 H ILE A 81 -6.137 0.577 -1.946 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.676 -0.537 -2.635 1.00 0.27 H new ATOM 0 HB ILE A 81 -7.131 0.602 -4.228 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.491 -1.049 -6.093 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -7.958 -2.247 -4.902 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -5.291 -0.698 -5.231 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -5.010 -0.360 -3.506 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -5.548 -1.977 -4.020 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -9.926 -1.213 -5.923 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -9.845 -0.822 -4.189 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -9.370 0.394 -5.399 1.00 1.83 H new ATOM 392 N HIS A 82 -6.331 -2.502 -1.499 1.00 0.20 N ATOM 393 CA HIS A 82 -6.077 -3.851 -0.988 1.00 0.26 C ATOM 394 C HIS A 82 -7.130 -4.244 0.040 1.00 0.33 C ATOM 395 O HIS A 82 -7.609 -5.376 0.056 1.00 0.45 O ATOM 396 CB HIS A 82 -4.683 -3.952 -0.353 1.00 0.27 C ATOM 397 CG HIS A 82 -3.585 -4.269 -1.326 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.364 -5.527 -1.852 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.627 -3.470 -1.861 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.300 -5.446 -2.668 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.836 -4.225 -2.710 1.00 0.35 N ATOM 0 H HIS A 82 -5.632 -1.811 -1.229 1.00 0.20 H new ATOM 0 HA HIS A 82 -6.127 -4.535 -1.835 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.453 -3.009 0.143 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.703 -4.721 0.419 1.00 0.27 H new ATOM 0 HD1 HIS A 82 -3.910 -6.366 -1.656 1.00 0.31 H new ATOM 0 HD2 HIS A 82 -2.502 -2.417 -1.657 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.884 -6.278 -3.216 1.00 0.33 H new ATOM 409 N SER A 83 -7.484 -3.302 0.902 1.00 0.37 N ATOM 410 CA SER A 83 -8.481 -3.545 1.930 1.00 0.51 C ATOM 411 C SER A 83 -9.882 -3.524 1.326 1.00 0.53 C ATOM 412 O SER A 83 -10.813 -4.124 1.859 1.00 0.71 O ATOM 413 CB SER A 83 -8.364 -2.491 3.035 1.00 0.68 C ATOM 414 OG SER A 83 -7.027 -2.384 3.502 1.00 1.21 O ATOM 0 H SER A 83 -7.093 -2.360 0.908 1.00 0.37 H new ATOM 0 HA SER A 83 -8.305 -4.530 2.363 1.00 0.51 H new ATOM 0 HB2 SER A 83 -8.698 -1.525 2.657 1.00 0.68 H new ATOM 0 HB3 SER A 83 -9.022 -2.754 3.864 1.00 0.68 H new ATOM 0 HG SER A 83 -6.473 -1.960 2.814 1.00 1.21 H new ATOM 420 N GLY A 84 -10.016 -2.834 0.201 1.00 0.61 N ATOM 421 CA GLY A 84 -11.297 -2.746 -0.472 1.00 0.81 C ATOM 422 C GLY A 84 -12.104 -1.553 -0.009 1.00 1.01 C ATOM 423 O GLY A 84 -13.316 -1.499 -0.213 1.00 1.25 O ATOM 0 H GLY A 84 -9.257 -2.332 -0.259 1.00 0.61 H new ATOM 0 HA2 GLY A 84 -11.137 -2.679 -1.548 1.00 0.81 H new ATOM 0 HA3 GLY A 84 -11.864 -3.659 -0.291 1.00 0.81 H new ATOM 427 N GLU A 85 -11.430 -0.590 0.600 1.00 1.10 N ATOM 428 CA GLU A 85 -12.096 0.571 1.155 1.00 1.45 C ATOM 429 C GLU A 85 -12.317 1.619 0.083 1.00 1.94 C ATOM 430 O GLU A 85 -11.374 2.071 -0.571 1.00 2.02 O ATOM 431 CB GLU A 85 -11.282 1.162 2.303 1.00 1.69 C ATOM 432 CG GLU A 85 -11.058 0.193 3.451 1.00 2.12 C ATOM 433 CD GLU A 85 -10.428 0.856 4.656 1.00 2.55 C ATOM 434 OE1 GLU A 85 -9.183 0.979 4.685 1.00 3.18 O ATOM 435 OE2 GLU A 85 -11.166 1.244 5.583 1.00 2.80 O ATOM 0 H GLU A 85 -10.417 -0.593 0.721 1.00 1.10 H new ATOM 0 HA GLU A 85 -13.064 0.254 1.542 1.00 1.45 H new ATOM 0 HB2 GLU A 85 -10.315 1.489 1.921 1.00 1.69 H new ATOM 0 HB3 GLU A 85 -11.792 2.048 2.681 1.00 1.69 H new ATOM 0 HG2 GLU A 85 -12.012 -0.248 3.741 1.00 2.12 H new ATOM 0 HG3 GLU A 85 -10.419 -0.623 3.114 1.00 2.12 H new ATOM 442 N LYS A 86 -13.567 1.993 -0.092 1.00 2.53 N ATOM 443 CA LYS A 86 -13.947 2.974 -1.090 1.00 3.23 C ATOM 444 C LYS A 86 -13.983 4.369 -0.478 1.00 3.64 C ATOM 445 O LYS A 86 -15.080 4.962 -0.392 1.00 4.05 O ATOM 446 CB LYS A 86 -15.317 2.621 -1.673 1.00 3.84 C ATOM 447 CG LYS A 86 -15.348 1.277 -2.383 1.00 4.55 C ATOM 448 CD LYS A 86 -16.726 0.976 -2.951 1.00 5.10 C ATOM 449 CE LYS A 86 -17.166 2.039 -3.949 1.00 5.53 C ATOM 450 NZ LYS A 86 -16.208 2.180 -5.077 1.00 6.25 N ATOM 0 H LYS A 86 -14.348 1.627 0.452 1.00 2.53 H new ATOM 0 HA LYS A 86 -13.206 2.965 -1.889 1.00 3.23 H new ATOM 0 HB2 LYS A 86 -16.054 2.615 -0.870 1.00 3.84 H new ATOM 0 HB3 LYS A 86 -15.616 3.400 -2.374 1.00 3.84 H new ATOM 0 HG2 LYS A 86 -14.613 1.273 -3.188 1.00 4.55 H new ATOM 0 HG3 LYS A 86 -15.061 0.490 -1.686 1.00 4.55 H new ATOM 0 HD2 LYS A 86 -16.714 0.001 -3.439 1.00 5.10 H new ATOM 0 HD3 LYS A 86 -17.450 0.917 -2.138 1.00 5.10 H new ATOM 0 HE2 LYS A 86 -18.150 1.782 -4.340 1.00 5.53 H new ATOM 0 HE3 LYS A 86 -17.266 2.996 -3.437 1.00 5.53 H new ATOM 0 HZ1 LYS A 86 -16.632 2.771 -5.820 1.00 6.25 H new ATOM 0 HZ2 LYS A 86 -15.333 2.627 -4.736 1.00 6.25 H new ATOM 0 HZ3 LYS A 86 -15.988 1.241 -5.465 1.00 6.25 H new TER 464 LYS A 86 HETATM 465 ZN ZN A 201 0.122 -3.916 -2.874 1.00 0.38 ZN