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 Single : A 61 LYS NZ :NH3+ 149:sc= 0.424 (180deg=0.113) USER MOD Single : A 67 LYS NZ :NH3+ 141:sc= -0.557 (180deg=-2.3!) USER MOD Single : A 68 GLN :FLIP amide:sc= -1.05 F(o=-3.7!,f=-1) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -0.332 K(o=-0.33,f=-2!) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 66:sc= 0.807 USER MOD Single : A 86 LYS NZ :NH3+ -163:sc= -0.08 (180deg=-0.521) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 58 10.374 5.130 5.666 1.00 1.54 N ATOM 2 CA GLY A 58 10.642 5.426 4.239 1.00 1.10 C ATOM 3 C GLY A 58 9.898 4.489 3.325 1.00 0.80 C ATOM 4 O GLY A 58 8.673 4.557 3.253 1.00 0.71 O ATOM 0 HA2 GLY A 58 10.352 6.454 4.020 1.00 1.10 H new ATOM 0 HA3 GLY A 58 11.712 5.349 4.046 1.00 1.10 H new ATOM 8 N PRO A 59 10.599 3.603 2.605 1.00 0.80 N ATOM 9 CA PRO A 59 9.944 2.647 1.720 1.00 0.76 C ATOM 10 C PRO A 59 9.041 1.704 2.506 1.00 0.64 C ATOM 11 O PRO A 59 9.501 0.915 3.333 1.00 0.92 O ATOM 12 CB PRO A 59 11.109 1.888 1.076 1.00 1.20 C ATOM 13 CG PRO A 59 12.264 2.104 1.989 1.00 1.27 C ATOM 14 CD PRO A 59 12.064 3.462 2.597 1.00 1.04 C ATOM 0 HA PRO A 59 9.298 3.127 0.985 1.00 0.76 H new ATOM 0 HB2 PRO A 59 10.880 0.827 0.974 1.00 1.20 H new ATOM 0 HB3 PRO A 59 11.321 2.266 0.076 1.00 1.20 H new ATOM 0 HG2 PRO A 59 12.302 1.334 2.759 1.00 1.27 H new ATOM 0 HG3 PRO A 59 13.207 2.056 1.444 1.00 1.27 H new ATOM 0 HD2 PRO A 59 12.481 3.521 3.602 1.00 1.04 H new ATOM 0 HD3 PRO A 59 12.542 4.244 2.007 1.00 1.04 H new ATOM 22 N LEU A 60 7.755 1.794 2.228 1.00 0.38 N ATOM 23 CA LEU A 60 6.755 1.029 2.951 1.00 0.29 C ATOM 24 C LEU A 60 6.361 -0.229 2.205 1.00 0.31 C ATOM 25 O LEU A 60 6.004 -0.184 1.035 1.00 0.52 O ATOM 26 CB LEU A 60 5.521 1.884 3.235 1.00 0.29 C ATOM 27 CG LEU A 60 5.759 3.101 4.134 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.444 3.805 4.429 1.00 0.50 C ATOM 29 CD2 LEU A 60 6.449 2.686 5.426 1.00 0.51 C ATOM 0 H LEU A 60 7.374 2.396 1.498 1.00 0.38 H new ATOM 0 HA LEU A 60 7.201 0.728 3.899 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.112 2.229 2.285 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.762 1.254 3.698 1.00 0.29 H new ATOM 0 HG LEU A 60 6.413 3.797 3.609 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.629 4.668 5.069 1.00 0.50 H new ATOM 0 HD12 LEU A 60 3.991 4.137 3.495 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.768 3.116 4.935 1.00 0.50 H new ATOM 0 HD21 LEU A 60 6.609 3.564 6.051 1.00 0.51 H new ATOM 0 HD22 LEU A 60 5.823 1.970 5.959 1.00 0.51 H new ATOM 0 HD23 LEU A 60 7.409 2.226 5.194 1.00 0.51 H new ATOM 41 N LYS A 61 6.393 -1.337 2.917 1.00 0.26 N ATOM 42 CA LYS A 61 6.191 -2.650 2.328 1.00 0.29 C ATOM 43 C LYS A 61 4.705 -2.949 2.145 1.00 0.27 C ATOM 44 O LYS A 61 3.926 -2.852 3.094 1.00 0.38 O ATOM 45 CB LYS A 61 6.814 -3.700 3.253 1.00 0.46 C ATOM 46 CG LYS A 61 6.957 -5.084 2.644 1.00 0.83 C ATOM 47 CD LYS A 61 8.136 -5.144 1.693 1.00 1.03 C ATOM 48 CE LYS A 61 8.518 -6.577 1.379 1.00 1.48 C ATOM 49 NZ LYS A 61 9.784 -6.656 0.606 1.00 1.99 N ATOM 0 H LYS A 61 6.560 -1.355 3.923 1.00 0.26 H new ATOM 0 HA LYS A 61 6.663 -2.675 1.346 1.00 0.29 H new ATOM 0 HB2 LYS A 61 7.799 -3.352 3.563 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.205 -3.776 4.154 1.00 0.46 H new ATOM 0 HG2 LYS A 61 7.087 -5.821 3.436 1.00 0.83 H new ATOM 0 HG3 LYS A 61 6.043 -5.346 2.111 1.00 0.83 H new ATOM 0 HD2 LYS A 61 7.888 -4.621 0.769 1.00 1.03 H new ATOM 0 HD3 LYS A 61 8.988 -4.626 2.134 1.00 1.03 H new ATOM 0 HE2 LYS A 61 8.625 -7.136 2.308 1.00 1.48 H new ATOM 0 HE3 LYS A 61 7.716 -7.051 0.812 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 10.282 -7.537 0.845 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 9.571 -6.643 -0.412 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 10.387 -5.843 0.843 1.00 1.99 H new ATOM 63 N CYS A 62 4.311 -3.303 0.926 1.00 0.23 N ATOM 64 CA CYS A 62 2.969 -3.783 0.696 1.00 0.24 C ATOM 65 C CYS A 62 2.899 -5.248 1.098 1.00 0.27 C ATOM 66 O CYS A 62 3.574 -6.091 0.510 1.00 0.33 O ATOM 67 CB CYS A 62 2.528 -3.633 -0.767 1.00 0.26 C ATOM 68 SG CYS A 62 0.935 -4.442 -1.043 1.00 0.46 S ATOM 0 H CYS A 62 4.901 -3.264 0.095 1.00 0.23 H new ATOM 0 HA CYS A 62 2.291 -3.177 1.297 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.453 -2.576 -1.023 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.281 -4.068 -1.425 1.00 0.26 H new ATOM 73 N ARG A 63 2.074 -5.535 2.095 1.00 0.46 N ATOM 74 CA ARG A 63 2.005 -6.863 2.695 1.00 0.55 C ATOM 75 C ARG A 63 1.609 -7.943 1.690 1.00 0.45 C ATOM 76 O ARG A 63 2.089 -9.068 1.773 1.00 0.52 O ATOM 77 CB ARG A 63 1.014 -6.871 3.861 1.00 0.77 C ATOM 78 CG ARG A 63 1.396 -5.952 5.014 1.00 1.41 C ATOM 79 CD ARG A 63 2.808 -6.225 5.509 1.00 1.67 C ATOM 80 NE ARG A 63 3.031 -7.641 5.803 1.00 2.32 N ATOM 81 CZ ARG A 63 4.178 -8.135 6.267 1.00 2.91 C ATOM 82 NH1 ARG A 63 5.170 -7.321 6.603 1.00 3.00 N ATOM 83 NH2 ARG A 63 4.316 -9.441 6.427 1.00 3.86 N ATOM 0 H ARG A 63 1.435 -4.857 2.511 1.00 0.46 H new ATOM 0 HA ARG A 63 3.008 -7.094 3.054 1.00 0.55 H new ATOM 0 HB2 ARG A 63 0.032 -6.580 3.490 1.00 0.77 H new ATOM 0 HB3 ARG A 63 0.923 -7.890 4.238 1.00 0.77 H new ATOM 0 HG2 ARG A 63 1.318 -4.913 4.692 1.00 1.41 H new ATOM 0 HG3 ARG A 63 0.691 -6.086 5.834 1.00 1.41 H new ATOM 0 HD2 ARG A 63 3.524 -5.896 4.756 1.00 1.67 H new ATOM 0 HD3 ARG A 63 2.996 -5.636 6.407 1.00 1.67 H new ATOM 0 HE ARG A 63 2.261 -8.290 5.643 1.00 2.32 H new ATOM 0 HH11 ARG A 63 5.057 -6.312 6.507 1.00 3.00 H new ATOM 0 HH12 ARG A 63 6.046 -7.704 6.958 1.00 3.00 H new ATOM 0 HH21 ARG A 63 3.545 -10.067 6.195 1.00 3.86 H new ATOM 0 HH22 ARG A 63 5.193 -9.821 6.782 1.00 3.86 H new ATOM 97 N GLU A 64 0.746 -7.604 0.744 1.00 0.38 N ATOM 98 CA GLU A 64 0.199 -8.611 -0.159 1.00 0.35 C ATOM 99 C GLU A 64 1.001 -8.711 -1.456 1.00 0.30 C ATOM 100 O GLU A 64 0.953 -9.730 -2.141 1.00 0.40 O ATOM 101 CB GLU A 64 -1.273 -8.318 -0.462 1.00 0.43 C ATOM 102 CG GLU A 64 -2.119 -8.142 0.791 1.00 0.62 C ATOM 103 CD GLU A 64 -3.608 -8.248 0.523 1.00 1.39 C ATOM 104 OE1 GLU A 64 -4.076 -7.726 -0.507 1.00 2.18 O ATOM 105 OE2 GLU A 64 -4.321 -8.862 1.346 1.00 1.91 O ATOM 0 H GLU A 64 0.412 -6.654 0.581 1.00 0.38 H new ATOM 0 HA GLU A 64 0.272 -9.574 0.346 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -1.340 -7.414 -1.068 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.684 -9.133 -1.059 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -1.833 -8.896 1.524 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -1.904 -7.170 1.234 1.00 0.62 H new ATOM 112 N CYS A 65 1.740 -7.660 -1.794 1.00 0.22 N ATOM 113 CA CYS A 65 2.532 -7.670 -3.023 1.00 0.23 C ATOM 114 C CYS A 65 3.995 -7.996 -2.755 1.00 0.24 C ATOM 115 O CYS A 65 4.627 -8.734 -3.511 1.00 0.32 O ATOM 116 CB CYS A 65 2.450 -6.319 -3.715 1.00 0.22 C ATOM 117 SG CYS A 65 0.837 -5.910 -4.376 1.00 0.32 S ATOM 0 H CYS A 65 1.809 -6.802 -1.246 1.00 0.22 H new ATOM 0 HA CYS A 65 2.115 -8.447 -3.663 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.743 -5.545 -3.006 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.176 -6.298 -4.528 1.00 0.22 H new ATOM 122 N GLY A 66 4.531 -7.430 -1.683 1.00 0.22 N ATOM 123 CA GLY A 66 5.930 -7.627 -1.364 1.00 0.30 C ATOM 124 C GLY A 66 6.778 -6.472 -1.850 1.00 0.30 C ATOM 125 O GLY A 66 8.003 -6.473 -1.707 1.00 0.40 O ATOM 0 H GLY A 66 4.021 -6.837 -1.028 1.00 0.22 H new ATOM 0 HA2 GLY A 66 6.046 -7.737 -0.286 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.281 -8.554 -1.818 1.00 0.30 H new ATOM 129 N LYS A 67 6.112 -5.477 -2.422 1.00 0.26 N ATOM 130 CA LYS A 67 6.757 -4.284 -2.912 1.00 0.29 C ATOM 131 C LYS A 67 6.798 -3.235 -1.815 1.00 0.31 C ATOM 132 O LYS A 67 6.367 -3.481 -0.693 1.00 0.65 O ATOM 133 CB LYS A 67 6.029 -3.752 -4.138 1.00 0.42 C ATOM 134 CG LYS A 67 4.578 -3.411 -3.888 1.00 0.58 C ATOM 135 CD LYS A 67 3.858 -3.128 -5.188 1.00 0.70 C ATOM 136 CE LYS A 67 4.082 -1.708 -5.692 1.00 0.89 C ATOM 137 NZ LYS A 67 5.443 -1.500 -6.265 1.00 1.28 N ATOM 0 H LYS A 67 5.101 -5.484 -2.556 1.00 0.26 H new ATOM 0 HA LYS A 67 7.779 -4.526 -3.204 1.00 0.29 H new ATOM 0 HB2 LYS A 67 6.545 -2.861 -4.497 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.086 -4.495 -4.933 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.090 -4.237 -3.370 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.512 -2.541 -3.234 1.00 0.58 H new ATOM 0 HD2 LYS A 67 4.196 -3.835 -5.946 1.00 0.70 H new ATOM 0 HD3 LYS A 67 2.790 -3.295 -5.050 1.00 0.70 H new ATOM 0 HE2 LYS A 67 3.335 -1.476 -6.451 1.00 0.89 H new ATOM 0 HE3 LYS A 67 3.929 -1.008 -4.870 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 5.377 -0.890 -7.104 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 6.053 -1.047 -5.555 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 5.850 -2.418 -6.536 1.00 1.28 H new ATOM 151 N GLN A 68 7.301 -2.075 -2.152 1.00 0.34 N ATOM 152 CA GLN A 68 7.527 -1.014 -1.177 1.00 0.33 C ATOM 153 C GLN A 68 7.396 0.364 -1.823 1.00 0.35 C ATOM 154 O GLN A 68 7.703 0.535 -3.004 1.00 0.45 O ATOM 155 CB GLN A 68 8.900 -1.177 -0.517 1.00 0.48 C ATOM 156 CG GLN A 68 10.070 -1.076 -1.481 1.00 1.24 C ATOM 157 CD GLN A 68 11.392 -1.458 -0.840 1.00 1.31 C ATOM 158 OE1 GLN A 68 11.506 -1.242 0.461 1.00 1.77 O flip ATOM 159 NE2 GLN A 68 12.301 -1.955 -1.503 1.00 1.50 N flip ATOM 0 H GLN A 68 7.568 -1.830 -3.105 1.00 0.34 H new ATOM 0 HA GLN A 68 6.761 -1.094 -0.405 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.013 -0.415 0.255 1.00 0.48 H new ATOM 0 HB3 GLN A 68 8.938 -2.145 -0.017 1.00 0.48 H new ATOM 0 HG2 GLN A 68 9.886 -1.724 -2.338 1.00 1.24 H new ATOM 0 HG3 GLN A 68 10.136 -0.056 -1.860 1.00 1.24 H new ATOM 0 HE21 GLN A 68 12.178 -2.107 -2.504 1.00 1.50 H new ATOM 0 HE22 GLN A 68 13.178 -2.215 -1.052 1.00 1.50 H new ATOM 168 N PHE A 69 6.937 1.339 -1.044 1.00 0.33 N ATOM 169 CA PHE A 69 6.692 2.689 -1.557 1.00 0.39 C ATOM 170 C PHE A 69 7.489 3.730 -0.789 1.00 0.49 C ATOM 171 O PHE A 69 7.494 3.735 0.436 1.00 0.87 O ATOM 172 CB PHE A 69 5.205 3.041 -1.465 1.00 0.41 C ATOM 173 CG PHE A 69 4.378 2.508 -2.594 1.00 0.40 C ATOM 174 CD1 PHE A 69 3.955 1.194 -2.604 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.016 3.334 -3.644 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.185 0.710 -3.638 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.246 2.857 -4.684 1.00 0.59 C ATOM 178 CZ PHE A 69 2.830 1.542 -4.682 1.00 0.55 C ATOM 0 H PHE A 69 6.726 1.222 -0.053 1.00 0.33 H new ATOM 0 HA PHE A 69 7.010 2.696 -2.599 1.00 0.39 H new ATOM 0 HB2 PHE A 69 4.809 2.655 -0.526 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.101 4.126 -1.433 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.231 0.538 -1.792 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.340 4.364 -3.649 1.00 0.51 H new ATOM 0 HE1 PHE A 69 2.859 -0.320 -3.633 1.00 0.49 H new ATOM 0 HE2 PHE A 69 2.970 3.511 -5.498 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.228 1.164 -5.495 1.00 0.55 H new ATOM 188 N THR A 70 8.138 4.627 -1.520 1.00 0.41 N ATOM 189 CA THR A 70 8.905 5.706 -0.912 1.00 0.50 C ATOM 190 C THR A 70 7.963 6.774 -0.343 1.00 0.38 C ATOM 191 O THR A 70 8.361 7.614 0.467 1.00 0.51 O ATOM 192 CB THR A 70 9.878 6.339 -1.939 1.00 0.73 C ATOM 193 OG1 THR A 70 10.667 7.369 -1.327 1.00 1.77 O ATOM 194 CG2 THR A 70 9.122 6.914 -3.129 1.00 1.10 C ATOM 0 H THR A 70 8.148 4.628 -2.540 1.00 0.41 H new ATOM 0 HA THR A 70 9.495 5.287 -0.097 1.00 0.50 H new ATOM 0 HB THR A 70 10.539 5.548 -2.293 1.00 0.73 H new ATOM 0 HG1 THR A 70 11.275 7.754 -1.992 1.00 1.77 H new ATOM 0 HG21 THR A 70 9.830 7.351 -3.833 1.00 1.10 H new ATOM 0 HG22 THR A 70 8.563 6.120 -3.623 1.00 1.10 H new ATOM 0 HG23 THR A 70 8.431 7.683 -2.784 1.00 1.10 H new ATOM 202 N THR A 71 6.707 6.732 -0.772 1.00 0.35 N ATOM 203 CA THR A 71 5.700 7.656 -0.282 1.00 0.26 C ATOM 204 C THR A 71 4.694 6.919 0.596 1.00 0.20 C ATOM 205 O THR A 71 4.133 5.892 0.201 1.00 0.21 O ATOM 206 CB THR A 71 4.965 8.329 -1.455 1.00 0.36 C ATOM 207 OG1 THR A 71 5.924 8.806 -2.408 1.00 0.90 O ATOM 208 CG2 THR A 71 4.100 9.488 -0.975 1.00 0.85 C ATOM 0 H THR A 71 6.364 6.063 -1.462 1.00 0.35 H new ATOM 0 HA THR A 71 6.199 8.424 0.308 1.00 0.26 H new ATOM 0 HB THR A 71 4.313 7.590 -1.920 1.00 0.36 H new ATOM 0 HG1 THR A 71 5.457 9.233 -3.156 1.00 0.90 H new ATOM 0 HG21 THR A 71 3.594 9.942 -1.827 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.358 9.119 -0.267 1.00 0.85 H new ATOM 0 HG23 THR A 71 4.728 10.233 -0.487 1.00 0.85 H new ATOM 216 N SER A 72 4.468 7.462 1.786 1.00 0.22 N ATOM 217 CA SER A 72 3.599 6.844 2.774 1.00 0.29 C ATOM 218 C SER A 72 2.142 6.893 2.324 1.00 0.27 C ATOM 219 O SER A 72 1.400 5.923 2.492 1.00 0.31 O ATOM 220 CB SER A 72 3.768 7.547 4.126 1.00 0.40 C ATOM 221 OG SER A 72 2.956 6.961 5.132 1.00 1.42 O ATOM 0 H SER A 72 4.883 8.343 2.091 1.00 0.22 H new ATOM 0 HA SER A 72 3.881 5.797 2.880 1.00 0.29 H new ATOM 0 HB2 SER A 72 4.813 7.501 4.431 1.00 0.40 H new ATOM 0 HB3 SER A 72 3.512 8.601 4.021 1.00 0.40 H new ATOM 0 HG SER A 72 3.092 7.435 5.979 1.00 1.42 H new ATOM 227 N GLY A 73 1.740 8.020 1.746 1.00 0.27 N ATOM 228 CA GLY A 73 0.381 8.156 1.255 1.00 0.32 C ATOM 229 C GLY A 73 0.097 7.214 0.108 1.00 0.28 C ATOM 230 O GLY A 73 -0.987 6.640 0.022 1.00 0.32 O ATOM 0 H GLY A 73 2.330 8.841 1.609 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.319 7.960 2.067 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.214 9.183 0.931 1.00 0.32 H new ATOM 234 N ASN A 74 1.084 7.037 -0.764 1.00 0.25 N ATOM 235 CA ASN A 74 0.945 6.129 -1.895 1.00 0.26 C ATOM 236 C ASN A 74 0.700 4.707 -1.422 1.00 0.21 C ATOM 237 O ASN A 74 -0.157 4.021 -1.956 1.00 0.24 O ATOM 238 CB ASN A 74 2.173 6.178 -2.807 1.00 0.33 C ATOM 239 CG ASN A 74 2.060 7.259 -3.860 1.00 0.89 C ATOM 240 OD1 ASN A 74 0.961 7.626 -4.269 1.00 1.81 O ATOM 241 ND2 ASN A 74 3.192 7.762 -4.326 1.00 1.45 N ATOM 0 H ASN A 74 1.986 7.509 -0.709 1.00 0.25 H new ATOM 0 HA ASN A 74 0.081 6.459 -2.472 1.00 0.26 H new ATOM 0 HB2 ASN A 74 3.064 6.352 -2.204 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.301 5.211 -3.294 1.00 0.33 H new ATOM 0 HD21 ASN A 74 3.171 8.480 -5.050 1.00 1.45 H new ATOM 0 HD22 ASN A 74 4.085 7.432 -3.961 1.00 1.45 H new ATOM 248 N LEU A 75 1.437 4.280 -0.403 1.00 0.18 N ATOM 249 CA LEU A 75 1.287 2.933 0.135 1.00 0.18 C ATOM 250 C LEU A 75 -0.051 2.798 0.857 1.00 0.16 C ATOM 251 O LEU A 75 -0.707 1.761 0.779 1.00 0.19 O ATOM 252 CB LEU A 75 2.445 2.615 1.088 1.00 0.22 C ATOM 253 CG LEU A 75 2.658 1.139 1.447 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.856 0.769 2.680 1.00 0.38 C ATOM 255 CD2 LEU A 75 2.292 0.231 0.283 1.00 0.36 C ATOM 0 H LEU A 75 2.144 4.846 0.067 1.00 0.18 H new ATOM 0 HA LEU A 75 1.308 2.220 -0.689 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.365 2.993 0.643 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.287 3.170 2.012 1.00 0.22 H new ATOM 0 HG LEU A 75 3.717 0.998 1.664 1.00 0.22 H new ATOM 0 HD11 LEU A 75 2.020 -0.282 2.919 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.175 1.386 3.520 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.796 0.936 2.488 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.454 -0.809 0.568 1.00 0.36 H new ATOM 0 HD22 LEU A 75 1.244 0.377 0.023 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.916 0.473 -0.577 1.00 0.36 H new ATOM 267 N LYS A 76 -0.465 3.853 1.547 1.00 0.16 N ATOM 268 CA LYS A 76 -1.732 3.825 2.266 1.00 0.21 C ATOM 269 C LYS A 76 -2.894 3.747 1.279 1.00 0.18 C ATOM 270 O LYS A 76 -3.810 2.949 1.454 1.00 0.19 O ATOM 271 CB LYS A 76 -1.875 5.050 3.172 1.00 0.32 C ATOM 272 CG LYS A 76 -3.101 5.025 4.088 1.00 1.06 C ATOM 273 CD LYS A 76 -3.063 3.877 5.095 1.00 0.95 C ATOM 274 CE LYS A 76 -3.746 2.624 4.560 1.00 1.26 C ATOM 275 NZ LYS A 76 -3.786 1.529 5.566 1.00 1.93 N ATOM 0 H LYS A 76 0.051 4.729 1.624 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.749 2.938 2.899 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -0.980 5.137 3.787 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -1.921 5.943 2.549 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -3.167 5.971 4.625 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -4.002 4.940 3.480 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -2.027 3.647 5.343 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -3.550 4.189 6.019 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -4.763 2.870 4.254 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -3.220 2.278 3.670 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -4.259 0.698 5.156 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -2.816 1.274 5.840 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -4.311 1.848 6.405 1.00 1.93 H new ATOM 289 N ARG A 77 -2.837 4.566 0.235 1.00 0.19 N ATOM 290 CA ARG A 77 -3.831 4.517 -0.839 1.00 0.22 C ATOM 291 C ARG A 77 -3.735 3.174 -1.576 1.00 0.19 C ATOM 292 O ARG A 77 -4.737 2.618 -2.034 1.00 0.23 O ATOM 293 CB ARG A 77 -3.607 5.701 -1.795 1.00 0.30 C ATOM 294 CG ARG A 77 -4.675 5.879 -2.871 1.00 1.10 C ATOM 295 CD ARG A 77 -4.372 5.064 -4.120 1.00 1.76 C ATOM 296 NE ARG A 77 -5.326 5.333 -5.192 1.00 2.34 N ATOM 297 CZ ARG A 77 -5.217 4.846 -6.428 1.00 3.09 C ATOM 298 NH1 ARG A 77 -4.193 4.065 -6.756 1.00 3.40 N ATOM 299 NH2 ARG A 77 -6.124 5.149 -7.343 1.00 3.92 N ATOM 0 H ARG A 77 -2.114 5.274 0.106 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.835 4.598 -0.422 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.551 6.617 -1.207 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -2.640 5.576 -2.283 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -5.645 5.582 -2.471 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -4.749 6.934 -3.136 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -3.364 5.292 -4.466 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -4.392 4.002 -3.874 1.00 1.76 H new ATOM 0 HE ARG A 77 -6.125 5.931 -4.982 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -3.484 3.835 -6.060 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -4.116 3.696 -7.704 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -6.908 5.756 -7.103 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -6.039 4.776 -8.288 1.00 3.92 H new ATOM 313 N HIS A 78 -2.519 2.666 -1.668 1.00 0.17 N ATOM 314 CA HIS A 78 -2.242 1.374 -2.279 1.00 0.21 C ATOM 315 C HIS A 78 -2.906 0.248 -1.483 1.00 0.17 C ATOM 316 O HIS A 78 -3.510 -0.660 -2.050 1.00 0.20 O ATOM 317 CB HIS A 78 -0.721 1.181 -2.338 1.00 0.26 C ATOM 318 CG HIS A 78 -0.255 -0.077 -2.991 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.113 -0.228 -4.349 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.170 -1.235 -2.433 1.00 0.25 C ATOM 321 CE1 HIS A 78 0.384 -1.445 -4.576 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.576 -2.107 -3.442 1.00 0.35 N ATOM 0 H HIS A 78 -1.687 3.141 -1.318 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.653 1.345 -3.288 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.286 2.028 -2.869 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.330 1.208 -1.321 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -0.346 0.467 -5.058 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.191 -1.449 -1.375 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.602 -1.841 -5.557 1.00 0.49 H new ATOM 330 N LEU A 79 -2.802 0.314 -0.165 1.00 0.18 N ATOM 331 CA LEU A 79 -3.416 -0.688 0.691 1.00 0.21 C ATOM 332 C LEU A 79 -4.908 -0.408 0.863 1.00 0.21 C ATOM 333 O LEU A 79 -5.677 -1.288 1.256 1.00 0.25 O ATOM 334 CB LEU A 79 -2.706 -0.756 2.041 1.00 0.32 C ATOM 335 CG LEU A 79 -1.224 -1.129 1.963 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.667 -1.362 3.357 1.00 0.51 C ATOM 337 CD2 LEU A 79 -1.022 -2.364 1.094 1.00 0.48 C ATOM 0 H LEU A 79 -2.300 1.048 0.334 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.311 -1.661 0.211 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.798 0.212 2.534 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.218 -1.484 2.670 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.684 -0.300 1.505 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.388 -1.627 3.288 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.775 -0.453 3.949 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.214 -2.174 3.836 1.00 0.51 H new ATOM 0 HD21 LEU A 79 0.039 -2.610 1.053 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.573 -3.203 1.520 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.387 -2.164 0.087 1.00 0.48 H new ATOM 349 N ARG A 80 -5.307 0.824 0.570 1.00 0.23 N ATOM 350 CA ARG A 80 -6.717 1.192 0.532 1.00 0.29 C ATOM 351 C ARG A 80 -7.464 0.289 -0.444 1.00 0.25 C ATOM 352 O ARG A 80 -8.513 -0.266 -0.112 1.00 0.36 O ATOM 353 CB ARG A 80 -6.864 2.665 0.127 1.00 0.40 C ATOM 354 CG ARG A 80 -8.287 3.106 -0.185 1.00 0.84 C ATOM 355 CD ARG A 80 -9.178 3.095 1.044 1.00 1.12 C ATOM 356 NE ARG A 80 -10.513 3.608 0.744 1.00 1.84 N ATOM 357 CZ ARG A 80 -11.586 3.397 1.506 1.00 2.49 C ATOM 358 NH1 ARG A 80 -11.480 2.717 2.640 1.00 2.61 N ATOM 359 NH2 ARG A 80 -12.767 3.875 1.138 1.00 3.41 N ATOM 0 H ARG A 80 -4.669 1.590 0.354 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.149 1.062 1.524 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.474 3.288 0.932 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.242 2.850 -0.749 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -8.269 4.110 -0.608 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -8.711 2.448 -0.944 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -9.256 2.078 1.429 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -8.723 3.699 1.829 1.00 1.12 H new ATOM 0 HE ARG A 80 -10.631 4.163 -0.103 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -10.574 2.352 2.933 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -12.305 2.559 3.219 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -12.855 4.405 0.271 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -13.587 3.713 1.722 1.00 3.41 H new ATOM 373 N ILE A 81 -6.907 0.116 -1.639 1.00 0.21 N ATOM 374 CA ILE A 81 -7.527 -0.755 -2.628 1.00 0.27 C ATOM 375 C ILE A 81 -7.314 -2.228 -2.259 1.00 0.25 C ATOM 376 O ILE A 81 -8.134 -3.081 -2.592 1.00 0.36 O ATOM 377 CB ILE A 81 -7.022 -0.471 -4.068 1.00 0.43 C ATOM 378 CG1 ILE A 81 -7.837 -1.265 -5.091 1.00 1.35 C ATOM 379 CG2 ILE A 81 -5.543 -0.790 -4.210 1.00 1.13 C ATOM 380 CD1 ILE A 81 -9.322 -0.980 -5.033 1.00 1.83 C ATOM 0 H ILE A 81 -6.040 0.561 -1.942 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.595 -0.539 -2.618 1.00 0.27 H new ATOM 0 HB ILE A 81 -7.157 0.593 -4.261 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.470 -1.037 -6.092 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -7.673 -2.330 -4.927 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -5.222 -0.580 -5.230 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -4.970 -0.176 -3.515 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -5.375 -1.843 -3.986 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -9.837 -1.577 -5.786 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -9.703 -1.235 -4.044 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -9.497 0.078 -5.227 1.00 1.83 H new ATOM 392 N HIS A 82 -6.229 -2.517 -1.539 1.00 0.20 N ATOM 393 CA HIS A 82 -5.994 -3.870 -1.024 1.00 0.26 C ATOM 394 C HIS A 82 -7.048 -4.251 0.007 1.00 0.33 C ATOM 395 O HIS A 82 -7.337 -5.432 0.216 1.00 0.45 O ATOM 396 CB HIS A 82 -4.596 -3.998 -0.410 1.00 0.27 C ATOM 397 CG HIS A 82 -3.539 -4.361 -1.403 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.342 -5.640 -1.873 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.631 -3.586 -2.045 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.349 -5.600 -2.769 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.899 -4.384 -2.913 1.00 0.35 N ATOM 0 H HIS A 82 -5.504 -1.840 -1.300 1.00 0.20 H new ATOM 0 HA HIS A 82 -6.064 -4.555 -1.869 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.329 -3.054 0.065 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.621 -4.754 0.375 1.00 0.27 H new ATOM 0 HD1 HIS A 82 -3.861 -6.471 -1.589 1.00 0.31 H new ATOM 0 HD2 HIS A 82 -2.499 -2.523 -1.904 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.971 -6.460 -3.302 1.00 0.33 H new ATOM 409 N SER A 83 -7.616 -3.246 0.654 1.00 0.37 N ATOM 410 CA SER A 83 -8.688 -3.461 1.611 1.00 0.51 C ATOM 411 C SER A 83 -9.993 -3.783 0.889 1.00 0.53 C ATOM 412 O SER A 83 -10.901 -4.381 1.465 1.00 0.71 O ATOM 413 CB SER A 83 -8.858 -2.227 2.495 1.00 0.68 C ATOM 414 OG SER A 83 -7.670 -1.958 3.219 1.00 1.21 O ATOM 0 H SER A 83 -7.350 -2.269 0.532 1.00 0.37 H new ATOM 0 HA SER A 83 -8.427 -4.311 2.242 1.00 0.51 H new ATOM 0 HB2 SER A 83 -9.116 -1.366 1.879 1.00 0.68 H new ATOM 0 HB3 SER A 83 -9.684 -2.382 3.189 1.00 0.68 H new ATOM 0 HG SER A 83 -6.956 -1.709 2.595 1.00 1.21 H new ATOM 420 N GLY A 84 -10.076 -3.382 -0.375 1.00 0.61 N ATOM 421 CA GLY A 84 -11.245 -3.682 -1.179 1.00 0.81 C ATOM 422 C GLY A 84 -12.401 -2.747 -0.904 1.00 1.01 C ATOM 423 O GLY A 84 -13.443 -2.837 -1.553 1.00 1.25 O ATOM 0 H GLY A 84 -9.351 -2.852 -0.858 1.00 0.61 H new ATOM 0 HA2 GLY A 84 -10.979 -3.623 -2.234 1.00 0.81 H new ATOM 0 HA3 GLY A 84 -11.559 -4.708 -0.986 1.00 0.81 H new ATOM 427 N GLU A 85 -12.213 -1.848 0.053 1.00 1.10 N ATOM 428 CA GLU A 85 -13.255 -0.920 0.448 1.00 1.45 C ATOM 429 C GLU A 85 -13.538 0.078 -0.659 1.00 1.94 C ATOM 430 O GLU A 85 -12.651 0.816 -1.093 1.00 2.02 O ATOM 431 CB GLU A 85 -12.871 -0.176 1.727 1.00 1.69 C ATOM 432 CG GLU A 85 -12.716 -1.075 2.938 1.00 2.12 C ATOM 433 CD GLU A 85 -12.546 -0.285 4.217 1.00 2.55 C ATOM 434 OE1 GLU A 85 -13.565 0.137 4.802 1.00 2.80 O ATOM 435 OE2 GLU A 85 -11.389 -0.095 4.650 1.00 3.18 O ATOM 0 H GLU A 85 -11.341 -1.745 0.571 1.00 1.10 H new ATOM 0 HA GLU A 85 -14.157 -1.501 0.639 1.00 1.45 H new ATOM 0 HB2 GLU A 85 -11.934 0.355 1.559 1.00 1.69 H new ATOM 0 HB3 GLU A 85 -13.631 0.576 1.940 1.00 1.69 H new ATOM 0 HG2 GLU A 85 -13.591 -1.720 3.024 1.00 2.12 H new ATOM 0 HG3 GLU A 85 -11.853 -1.726 2.797 1.00 2.12 H new ATOM 442 N LYS A 86 -14.768 0.064 -1.130 1.00 2.53 N ATOM 443 CA LYS A 86 -15.215 1.019 -2.130 1.00 3.23 C ATOM 444 C LYS A 86 -15.359 2.396 -1.498 1.00 3.64 C ATOM 445 O LYS A 86 -14.678 3.336 -1.952 1.00 4.05 O ATOM 446 CB LYS A 86 -16.546 0.594 -2.765 1.00 3.84 C ATOM 447 CG LYS A 86 -16.469 -0.667 -3.617 1.00 4.55 C ATOM 448 CD LYS A 86 -16.423 -1.929 -2.773 1.00 5.10 C ATOM 449 CE LYS A 86 -16.466 -3.179 -3.637 1.00 5.53 C ATOM 450 NZ LYS A 86 -17.660 -3.198 -4.520 1.00 6.25 N ATOM 0 H LYS A 86 -15.482 -0.602 -0.836 1.00 2.53 H new ATOM 0 HA LYS A 86 -14.465 1.053 -2.920 1.00 3.23 H new ATOM 0 HB2 LYS A 86 -17.278 0.437 -1.972 1.00 3.84 H new ATOM 0 HB3 LYS A 86 -16.916 1.412 -3.383 1.00 3.84 H new ATOM 0 HG2 LYS A 86 -17.332 -0.708 -4.281 1.00 4.55 H new ATOM 0 HG3 LYS A 86 -15.582 -0.622 -4.249 1.00 4.55 H new ATOM 0 HD2 LYS A 86 -15.514 -1.933 -2.171 1.00 5.10 H new ATOM 0 HD3 LYS A 86 -17.264 -1.935 -2.080 1.00 5.10 H new ATOM 0 HE2 LYS A 86 -15.563 -3.232 -4.245 1.00 5.53 H new ATOM 0 HE3 LYS A 86 -16.472 -4.062 -2.998 1.00 5.53 H new ATOM 0 HZ1 LYS A 86 -17.815 -4.164 -4.873 1.00 6.25 H new ATOM 0 HZ2 LYS A 86 -18.494 -2.888 -3.982 1.00 6.25 H new ATOM 0 HZ3 LYS A 86 -17.508 -2.556 -5.324 1.00 6.25 H new TER 464 LYS A 86 HETATM 465 ZN ZN A 201 0.060 -4.125 -3.154 1.00 0.38 ZN