USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HE2 : A 82 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc=-0.00939 K(o=-0.0094,f=-0.53) USER MOD Single : A 77 ASN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 81 HIS : no HD1:sc= 0 X(o=0,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 58 10.170 -6.954 -0.481 1.00 2.44 N ATOM 2 CA LYS A 58 9.961 -5.489 -0.455 1.00 2.05 C ATOM 3 C LYS A 58 9.300 -5.087 0.858 1.00 1.48 C ATOM 4 O LYS A 58 8.397 -5.775 1.338 1.00 1.62 O ATOM 5 CB LYS A 58 9.114 -5.057 -1.660 1.00 2.53 C ATOM 6 CG LYS A 58 9.779 -5.394 -2.988 1.00 3.35 C ATOM 7 CD LYS A 58 8.896 -5.080 -4.187 1.00 3.98 C ATOM 8 CE LYS A 58 8.698 -3.583 -4.377 1.00 4.80 C ATOM 9 NZ LYS A 58 8.164 -3.277 -5.730 1.00 5.35 N ATOM 0 HA LYS A 58 10.924 -4.982 -0.522 1.00 2.05 H new ATOM 0 HB2 LYS A 58 8.141 -5.545 -1.610 1.00 2.53 H new ATOM 0 HB3 LYS A 58 8.935 -3.983 -1.609 1.00 2.53 H new ATOM 0 HG2 LYS A 58 10.712 -4.836 -3.074 1.00 3.35 H new ATOM 0 HG3 LYS A 58 10.038 -6.453 -3.001 1.00 3.35 H new ATOM 0 HD2 LYS A 58 9.343 -5.503 -5.087 1.00 3.98 H new ATOM 0 HD3 LYS A 58 7.926 -5.560 -4.058 1.00 3.98 H new ATOM 0 HE2 LYS A 58 8.012 -3.206 -3.619 1.00 4.80 H new ATOM 0 HE3 LYS A 58 9.647 -3.067 -4.233 1.00 4.80 H new ATOM 0 HZ1 LYS A 58 8.040 -2.249 -5.830 1.00 5.35 H new ATOM 0 HZ2 LYS A 58 8.831 -3.617 -6.452 1.00 5.35 H new ATOM 0 HZ3 LYS A 58 7.247 -3.751 -5.857 1.00 5.35 H new ATOM 23 N PRO A 59 9.743 -3.962 1.449 1.00 1.15 N ATOM 24 CA PRO A 59 9.385 -3.578 2.820 1.00 1.02 C ATOM 25 C PRO A 59 7.929 -3.160 2.979 1.00 0.77 C ATOM 26 O PRO A 59 7.399 -3.161 4.093 1.00 1.03 O ATOM 27 CB PRO A 59 10.306 -2.385 3.127 1.00 1.43 C ATOM 28 CG PRO A 59 11.302 -2.342 2.017 1.00 1.62 C ATOM 29 CD PRO A 59 10.630 -2.966 0.830 1.00 1.49 C ATOM 0 HA PRO A 59 9.507 -4.424 3.496 1.00 1.02 H new ATOM 0 HB2 PRO A 59 9.738 -1.456 3.179 1.00 1.43 H new ATOM 0 HB3 PRO A 59 10.800 -2.510 4.091 1.00 1.43 H new ATOM 0 HG2 PRO A 59 11.601 -1.316 1.801 1.00 1.62 H new ATOM 0 HG3 PRO A 59 12.207 -2.888 2.284 1.00 1.62 H new ATOM 0 HD2 PRO A 59 10.072 -2.232 0.248 1.00 1.49 H new ATOM 0 HD3 PRO A 59 11.349 -3.428 0.154 1.00 1.49 H new ATOM 37 N TYR A 60 7.287 -2.798 1.878 1.00 0.55 N ATOM 38 CA TYR A 60 5.930 -2.278 1.935 1.00 0.38 C ATOM 39 C TYR A 60 5.009 -3.030 0.986 1.00 0.31 C ATOM 40 O TYR A 60 5.082 -2.876 -0.232 1.00 0.36 O ATOM 41 CB TYR A 60 5.941 -0.778 1.636 1.00 0.57 C ATOM 42 CG TYR A 60 6.701 0.004 2.679 1.00 0.78 C ATOM 43 CD1 TYR A 60 6.101 0.340 3.881 1.00 0.90 C ATOM 44 CD2 TYR A 60 8.026 0.375 2.479 1.00 1.01 C ATOM 45 CE1 TYR A 60 6.792 1.029 4.855 1.00 1.14 C ATOM 46 CE2 TYR A 60 8.728 1.058 3.450 1.00 1.21 C ATOM 47 CZ TYR A 60 8.106 1.384 4.635 1.00 1.25 C ATOM 48 OH TYR A 60 8.801 2.056 5.613 1.00 1.48 O ATOM 0 H TYR A 60 7.682 -2.854 0.939 1.00 0.55 H new ATOM 0 HA TYR A 60 5.538 -2.429 2.941 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.390 -0.607 0.657 1.00 0.57 H new ATOM 0 HB3 TYR A 60 4.916 -0.412 1.585 1.00 0.57 H new ATOM 0 HD1 TYR A 60 5.074 0.057 4.059 1.00 0.90 H new ATOM 0 HD2 TYR A 60 8.513 0.124 1.548 1.00 1.01 H new ATOM 0 HE1 TYR A 60 6.307 1.289 5.784 1.00 1.14 H new ATOM 0 HE2 TYR A 60 9.758 1.335 3.282 1.00 1.21 H new ATOM 0 HH TYR A 60 9.714 2.232 5.303 1.00 1.48 H new ATOM 58 N VAL A 61 4.165 -3.873 1.558 1.00 0.28 N ATOM 59 CA VAL A 61 3.223 -4.656 0.790 1.00 0.24 C ATOM 60 C VAL A 61 1.814 -4.506 1.345 1.00 0.23 C ATOM 61 O VAL A 61 1.600 -4.568 2.559 1.00 0.32 O ATOM 62 CB VAL A 61 3.614 -6.147 0.798 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.584 -6.982 0.059 1.00 0.91 C ATOM 64 CG2 VAL A 61 4.994 -6.335 0.192 1.00 1.04 C ATOM 0 H VAL A 61 4.117 -4.030 2.565 1.00 0.28 H new ATOM 0 HA VAL A 61 3.247 -4.284 -0.234 1.00 0.24 H new ATOM 0 HB VAL A 61 3.641 -6.488 1.833 1.00 0.31 H new ATOM 0 HG11 VAL A 61 2.883 -8.030 0.079 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.613 -6.872 0.542 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.516 -6.644 -0.975 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.256 -7.393 0.205 1.00 1.04 H new ATOM 0 HG22 VAL A 61 4.992 -5.974 -0.837 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.726 -5.773 0.772 1.00 1.04 H new ATOM 74 N CYS A 62 0.863 -4.303 0.449 1.00 0.19 N ATOM 75 CA CYS A 62 -0.540 -4.279 0.823 1.00 0.24 C ATOM 76 C CYS A 62 -0.979 -5.691 1.154 1.00 0.27 C ATOM 77 O CYS A 62 -1.357 -6.443 0.265 1.00 0.26 O ATOM 78 CB CYS A 62 -1.400 -3.737 -0.323 1.00 0.23 C ATOM 79 SG CYS A 62 -3.172 -3.668 0.006 1.00 0.38 S ATOM 0 H CYS A 62 1.038 -4.152 -0.544 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.666 -3.626 1.687 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.054 -2.733 -0.571 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.235 -4.358 -1.204 1.00 0.23 H new ATOM 84 N GLU A 63 -0.913 -6.045 2.427 1.00 0.42 N ATOM 85 CA GLU A 63 -1.324 -7.369 2.886 1.00 0.54 C ATOM 86 C GLU A 63 -2.773 -7.645 2.492 1.00 0.46 C ATOM 87 O GLU A 63 -3.211 -8.795 2.445 1.00 0.50 O ATOM 88 CB GLU A 63 -1.161 -7.452 4.403 1.00 0.80 C ATOM 89 CG GLU A 63 -1.938 -6.376 5.141 1.00 1.71 C ATOM 90 CD GLU A 63 -1.521 -6.236 6.584 1.00 2.18 C ATOM 91 OE1 GLU A 63 -0.493 -5.578 6.842 1.00 2.53 O ATOM 92 OE2 GLU A 63 -2.228 -6.761 7.470 1.00 2.79 O ATOM 0 H GLU A 63 -0.576 -5.431 3.169 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.694 -8.123 2.414 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -1.493 -8.432 4.746 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -0.104 -7.367 4.655 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -1.798 -5.421 4.634 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -3.002 -6.608 5.096 1.00 1.71 H new ATOM 99 N ARG A 64 -3.502 -6.577 2.200 1.00 0.40 N ATOM 100 CA ARG A 64 -4.892 -6.671 1.831 1.00 0.39 C ATOM 101 C ARG A 64 -5.087 -7.206 0.408 1.00 0.32 C ATOM 102 O ARG A 64 -5.947 -8.059 0.201 1.00 0.45 O ATOM 103 CB ARG A 64 -5.556 -5.313 1.994 1.00 0.50 C ATOM 104 CG ARG A 64 -5.441 -4.764 3.402 1.00 0.63 C ATOM 105 CD ARG A 64 -6.397 -3.610 3.631 1.00 0.82 C ATOM 106 NE ARG A 64 -7.789 -4.009 3.413 1.00 1.53 N ATOM 107 CZ ARG A 64 -8.840 -3.382 3.934 1.00 1.79 C ATOM 108 NH1 ARG A 64 -8.675 -2.365 4.770 1.00 1.41 N ATOM 109 NH2 ARG A 64 -10.062 -3.798 3.636 1.00 2.77 N ATOM 0 H ARG A 64 -3.139 -5.624 2.215 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.365 -7.391 2.499 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.104 -4.608 1.297 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.610 -5.395 1.727 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -5.648 -5.557 4.120 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.419 -4.431 3.581 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -6.280 -3.237 4.649 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -6.144 -2.789 2.960 1.00 0.82 H new ATOM 0 HE ARG A 64 -7.964 -4.822 2.822 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -7.735 -2.057 5.019 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -9.488 -1.891 5.164 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -10.192 -4.594 3.011 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -10.873 -3.323 4.031 1.00 2.77 H new ATOM 123 N CYS A 65 -4.321 -6.732 -0.589 1.00 0.22 N ATOM 124 CA CYS A 65 -4.536 -7.264 -1.945 1.00 0.22 C ATOM 125 C CYS A 65 -3.264 -7.862 -2.553 1.00 0.19 C ATOM 126 O CYS A 65 -3.333 -8.630 -3.514 1.00 0.34 O ATOM 127 CB CYS A 65 -5.135 -6.209 -2.878 1.00 0.30 C ATOM 128 SG CYS A 65 -4.005 -4.890 -3.352 1.00 0.37 S ATOM 0 H CYS A 65 -3.591 -6.026 -0.495 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.256 -8.076 -1.840 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.492 -6.704 -3.781 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -6.004 -5.766 -2.392 1.00 0.30 H new ATOM 133 N GLY A 66 -2.111 -7.523 -1.996 1.00 0.14 N ATOM 134 CA GLY A 66 -0.868 -8.111 -2.458 1.00 0.19 C ATOM 135 C GLY A 66 -0.027 -7.178 -3.309 1.00 0.22 C ATOM 136 O GLY A 66 1.032 -7.572 -3.798 1.00 0.43 O ATOM 0 H GLY A 66 -2.012 -6.853 -1.234 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.283 -8.426 -1.594 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.094 -9.008 -3.034 1.00 0.19 H new ATOM 140 N LYS A 67 -0.483 -5.947 -3.506 1.00 0.18 N ATOM 141 CA LYS A 67 0.292 -4.991 -4.296 1.00 0.22 C ATOM 142 C LYS A 67 1.336 -4.307 -3.430 1.00 0.21 C ATOM 143 O LYS A 67 1.076 -3.950 -2.278 1.00 0.28 O ATOM 144 CB LYS A 67 -0.596 -3.952 -4.974 1.00 0.30 C ATOM 145 CG LYS A 67 -1.676 -4.552 -5.856 1.00 0.42 C ATOM 146 CD LYS A 67 -1.143 -5.650 -6.765 1.00 1.31 C ATOM 147 CE LYS A 67 -0.156 -5.127 -7.797 1.00 1.76 C ATOM 148 NZ LYS A 67 0.422 -6.233 -8.606 1.00 2.07 N ATOM 0 H LYS A 67 -1.366 -5.590 -3.140 1.00 0.18 H new ATOM 0 HA LYS A 67 0.794 -5.555 -5.082 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.066 -3.334 -4.209 1.00 0.30 H new ATOM 0 HB3 LYS A 67 0.028 -3.292 -5.577 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -2.469 -4.958 -5.228 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -2.122 -3.765 -6.465 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -0.658 -6.415 -6.159 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -1.977 -6.130 -7.276 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -0.657 -4.417 -8.455 1.00 1.76 H new ATOM 0 HE3 LYS A 67 0.645 -4.585 -7.294 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 1.091 -5.843 -9.300 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 0.921 -6.897 -7.980 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -0.341 -6.734 -9.104 1.00 2.07 H new ATOM 162 N ARG A 68 2.514 -4.141 -3.997 1.00 0.30 N ATOM 163 CA ARG A 68 3.670 -3.678 -3.261 1.00 0.34 C ATOM 164 C ARG A 68 4.076 -2.254 -3.590 1.00 0.26 C ATOM 165 O ARG A 68 3.766 -1.722 -4.657 1.00 0.31 O ATOM 166 CB ARG A 68 4.817 -4.619 -3.551 1.00 0.56 C ATOM 167 CG ARG A 68 4.472 -6.024 -3.166 1.00 0.83 C ATOM 168 CD ARG A 68 5.592 -6.998 -3.468 1.00 0.81 C ATOM 169 NE ARG A 68 5.259 -8.350 -3.029 1.00 1.47 N ATOM 170 CZ ARG A 68 4.825 -9.311 -3.844 1.00 2.02 C ATOM 171 NH1 ARG A 68 4.747 -9.101 -5.152 1.00 2.22 N ATOM 172 NH2 ARG A 68 4.493 -10.493 -3.348 1.00 2.91 N ATOM 0 H ARG A 68 2.696 -4.324 -4.984 1.00 0.30 H new ATOM 0 HA ARG A 68 3.408 -3.674 -2.203 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.064 -4.580 -4.612 1.00 0.56 H new ATOM 0 HB3 ARG A 68 5.703 -4.296 -3.005 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.241 -6.060 -2.101 1.00 0.83 H new ATOM 0 HG3 ARG A 68 3.572 -6.333 -3.698 1.00 0.83 H new ATOM 0 HD2 ARG A 68 5.793 -7.002 -4.539 1.00 0.81 H new ATOM 0 HD3 ARG A 68 6.505 -6.668 -2.973 1.00 0.81 H new ATOM 0 HE ARG A 68 5.365 -8.572 -2.039 1.00 1.47 H new ATOM 0 HH11 ARG A 68 5.020 -8.199 -5.541 1.00 2.22 H new ATOM 0 HH12 ARG A 68 4.414 -9.842 -5.769 1.00 2.22 H new ATOM 0 HH21 ARG A 68 4.570 -10.665 -2.346 1.00 2.91 H new ATOM 0 HH22 ARG A 68 4.160 -11.231 -3.968 1.00 2.91 H new ATOM 186 N PHE A 69 4.798 -1.670 -2.650 1.00 0.24 N ATOM 187 CA PHE A 69 5.320 -0.324 -2.755 1.00 0.23 C ATOM 188 C PHE A 69 6.659 -0.252 -2.051 1.00 0.26 C ATOM 189 O PHE A 69 7.069 -1.184 -1.355 1.00 0.46 O ATOM 190 CB PHE A 69 4.342 0.689 -2.150 1.00 0.29 C ATOM 191 CG PHE A 69 3.239 1.075 -3.094 1.00 0.32 C ATOM 192 CD1 PHE A 69 3.425 2.085 -4.020 1.00 0.43 C ATOM 193 CD2 PHE A 69 2.009 0.438 -3.041 1.00 0.40 C ATOM 194 CE1 PHE A 69 2.405 2.453 -4.876 1.00 0.53 C ATOM 195 CE2 PHE A 69 0.987 0.800 -3.896 1.00 0.48 C ATOM 196 CZ PHE A 69 1.215 1.772 -4.865 1.00 0.52 C ATOM 0 H PHE A 69 5.042 -2.131 -1.773 1.00 0.24 H new ATOM 0 HA PHE A 69 5.450 -0.074 -3.808 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.907 0.269 -1.243 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.890 1.584 -1.855 1.00 0.29 H new ATOM 0 HD1 PHE A 69 4.377 2.591 -4.075 1.00 0.43 H new ATOM 0 HD2 PHE A 69 1.848 -0.351 -2.322 1.00 0.40 H new ATOM 0 HE1 PHE A 69 2.545 3.280 -5.556 1.00 0.53 H new ATOM 0 HE2 PHE A 69 0.017 0.332 -3.813 1.00 0.48 H new ATOM 0 HZ PHE A 69 0.459 1.989 -5.605 1.00 0.52 H new ATOM 206 N VAL A 70 7.345 0.842 -2.267 1.00 0.25 N ATOM 207 CA VAL A 70 8.630 1.082 -1.668 1.00 0.31 C ATOM 208 C VAL A 70 8.499 2.261 -0.724 1.00 0.27 C ATOM 209 O VAL A 70 9.242 2.402 0.250 1.00 0.33 O ATOM 210 CB VAL A 70 9.679 1.355 -2.773 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.700 2.386 -2.337 1.00 0.55 C ATOM 212 CG2 VAL A 70 10.362 0.059 -3.184 1.00 0.71 C ATOM 0 H VAL A 70 7.022 1.598 -2.871 1.00 0.25 H new ATOM 0 HA VAL A 70 8.965 0.210 -1.106 1.00 0.31 H new ATOM 0 HB VAL A 70 9.154 1.765 -3.636 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.418 2.549 -3.140 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.194 3.324 -2.106 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.223 2.028 -1.450 1.00 0.55 H new ATOM 0 HG21 VAL A 70 11.097 0.266 -3.962 1.00 0.71 H new ATOM 0 HG22 VAL A 70 10.861 -0.379 -2.320 1.00 0.71 H new ATOM 0 HG23 VAL A 70 9.617 -0.640 -3.565 1.00 0.71 H new ATOM 222 N GLN A 71 7.509 3.089 -1.009 1.00 0.22 N ATOM 223 CA GLN A 71 7.236 4.249 -0.227 1.00 0.22 C ATOM 224 C GLN A 71 6.197 3.923 0.828 1.00 0.21 C ATOM 225 O GLN A 71 5.136 3.375 0.520 1.00 0.20 O ATOM 226 CB GLN A 71 6.716 5.297 -1.183 1.00 0.29 C ATOM 227 CG GLN A 71 7.643 5.519 -2.363 1.00 0.48 C ATOM 228 CD GLN A 71 8.946 6.199 -1.986 1.00 1.22 C ATOM 229 OE1 GLN A 71 9.014 6.958 -1.015 1.00 1.90 O ATOM 230 NE2 GLN A 71 9.987 5.946 -2.761 1.00 1.98 N ATOM 0 H GLN A 71 6.876 2.961 -1.798 1.00 0.22 H new ATOM 0 HA GLN A 71 8.127 4.606 0.289 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.734 4.996 -1.548 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.582 6.237 -0.648 1.00 0.29 H new ATOM 0 HG2 GLN A 71 7.864 4.558 -2.827 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.129 6.124 -3.110 1.00 0.48 H new ATOM 0 HE21 GLN A 71 9.890 5.312 -3.554 1.00 1.98 H new ATOM 0 HE22 GLN A 71 10.887 6.384 -2.565 1.00 1.98 H new ATOM 239 N SER A 72 6.513 4.256 2.070 1.00 0.28 N ATOM 240 CA SER A 72 5.582 4.079 3.171 1.00 0.34 C ATOM 241 C SER A 72 4.329 4.893 2.895 1.00 0.28 C ATOM 242 O SER A 72 3.205 4.427 3.088 1.00 0.33 O ATOM 243 CB SER A 72 6.231 4.521 4.492 1.00 0.46 C ATOM 244 OG SER A 72 5.355 4.334 5.593 1.00 1.52 O ATOM 0 H SER A 72 7.413 4.653 2.340 1.00 0.28 H new ATOM 0 HA SER A 72 5.316 3.026 3.260 1.00 0.34 H new ATOM 0 HB2 SER A 72 7.148 3.954 4.655 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.514 5.572 4.426 1.00 0.46 H new ATOM 0 HG SER A 72 5.799 4.623 6.417 1.00 1.52 H new ATOM 250 N SER A 73 4.543 6.101 2.388 1.00 0.25 N ATOM 251 CA SER A 73 3.457 6.992 2.041 1.00 0.29 C ATOM 252 C SER A 73 2.556 6.351 0.986 1.00 0.24 C ATOM 253 O SER A 73 1.339 6.317 1.144 1.00 0.24 O ATOM 254 CB SER A 73 4.016 8.325 1.532 1.00 0.39 C ATOM 255 OG SER A 73 2.981 9.261 1.295 1.00 1.39 O ATOM 0 H SER A 73 5.471 6.484 2.209 1.00 0.25 H new ATOM 0 HA SER A 73 2.858 7.180 2.932 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.716 8.731 2.263 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.576 8.159 0.612 1.00 0.39 H new ATOM 0 HG SER A 73 3.368 10.102 0.973 1.00 1.39 H new ATOM 261 N GLN A 74 3.163 5.779 -0.054 1.00 0.21 N ATOM 262 CA GLN A 74 2.406 5.270 -1.180 1.00 0.22 C ATOM 263 C GLN A 74 1.678 4.001 -0.791 1.00 0.17 C ATOM 264 O GLN A 74 0.584 3.733 -1.285 1.00 0.16 O ATOM 265 CB GLN A 74 3.321 5.016 -2.377 1.00 0.26 C ATOM 266 CG GLN A 74 3.832 6.288 -3.027 1.00 0.95 C ATOM 267 CD GLN A 74 4.566 6.024 -4.326 1.00 1.40 C ATOM 268 OE1 GLN A 74 5.172 4.970 -4.506 1.00 2.23 O ATOM 269 NE2 GLN A 74 4.518 6.977 -5.243 1.00 1.85 N ATOM 0 H GLN A 74 4.173 5.660 -0.133 1.00 0.21 H new ATOM 0 HA GLN A 74 1.670 6.021 -1.468 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.171 4.415 -2.054 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.780 4.429 -3.120 1.00 0.26 H new ATOM 0 HG2 GLN A 74 2.993 6.957 -3.218 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.499 6.803 -2.335 1.00 0.95 H new ATOM 0 HE21 GLN A 74 4.005 7.838 -5.057 1.00 1.85 H new ATOM 0 HE22 GLN A 74 4.994 6.850 -6.136 1.00 1.85 H new ATOM 278 N LEU A 75 2.285 3.230 0.106 1.00 0.19 N ATOM 279 CA LEU A 75 1.648 2.044 0.642 1.00 0.22 C ATOM 280 C LEU A 75 0.393 2.424 1.399 1.00 0.18 C ATOM 281 O LEU A 75 -0.700 1.946 1.099 1.00 0.20 O ATOM 282 CB LEU A 75 2.601 1.295 1.578 1.00 0.36 C ATOM 283 CG LEU A 75 1.926 0.209 2.407 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.399 -0.859 1.491 1.00 0.54 C ATOM 285 CD2 LEU A 75 2.877 -0.378 3.432 1.00 1.87 C ATOM 0 H LEU A 75 3.219 3.410 0.474 1.00 0.19 H new ATOM 0 HA LEU A 75 1.386 1.392 -0.191 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.397 0.844 0.985 1.00 0.36 H new ATOM 0 HB3 LEU A 75 3.072 2.012 2.251 1.00 0.36 H new ATOM 0 HG LEU A 75 1.097 0.653 2.958 1.00 0.75 H new ATOM 0 HD11 LEU A 75 0.915 -1.638 2.081 1.00 0.54 H new ATOM 0 HD12 LEU A 75 0.675 -0.423 0.802 1.00 0.54 H new ATOM 0 HD13 LEU A 75 2.224 -1.292 0.925 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.363 -1.149 4.006 1.00 1.87 H new ATOM 0 HD22 LEU A 75 3.736 -0.816 2.923 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.217 0.409 4.105 1.00 1.87 H new ATOM 297 N ALA A 76 0.567 3.276 2.388 1.00 0.21 N ATOM 298 CA ALA A 76 -0.556 3.787 3.152 1.00 0.23 C ATOM 299 C ALA A 76 -1.551 4.463 2.232 1.00 0.15 C ATOM 300 O ALA A 76 -2.751 4.318 2.414 1.00 0.19 O ATOM 301 CB ALA A 76 -0.086 4.743 4.238 1.00 0.34 C ATOM 0 H ALA A 76 1.477 3.631 2.683 1.00 0.21 H new ATOM 0 HA ALA A 76 -1.051 2.947 3.640 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -0.947 5.112 4.796 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.589 4.220 4.916 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.437 5.583 3.782 1.00 0.34 H new ATOM 307 N ASN A 77 -1.056 5.179 1.225 1.00 0.14 N ATOM 308 CA ASN A 77 -1.944 5.789 0.241 1.00 0.16 C ATOM 309 C ASN A 77 -2.767 4.706 -0.442 1.00 0.15 C ATOM 310 O ASN A 77 -3.987 4.821 -0.575 1.00 0.21 O ATOM 311 CB ASN A 77 -1.146 6.583 -0.799 1.00 0.23 C ATOM 312 CG ASN A 77 -2.031 7.177 -1.879 1.00 0.57 C ATOM 313 OD1 ASN A 77 -2.290 6.543 -2.906 1.00 1.32 O ATOM 314 ND2 ASN A 77 -2.488 8.401 -1.666 1.00 1.33 N ATOM 0 H ASN A 77 -0.062 5.349 1.071 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.611 6.482 0.754 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.600 7.384 -0.300 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.404 5.930 -1.259 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -3.077 8.854 -2.364 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -2.251 8.891 -0.803 1.00 1.33 H new ATOM 321 N HIS A 78 -2.089 3.630 -0.821 1.00 0.13 N ATOM 322 CA HIS A 78 -2.709 2.515 -1.512 1.00 0.15 C ATOM 323 C HIS A 78 -3.803 1.872 -0.660 1.00 0.15 C ATOM 324 O HIS A 78 -4.909 1.609 -1.136 1.00 0.22 O ATOM 325 CB HIS A 78 -1.612 1.503 -1.850 1.00 0.20 C ATOM 326 CG HIS A 78 -2.084 0.224 -2.447 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.193 -0.009 -3.796 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.431 -0.924 -1.835 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.590 -1.270 -3.962 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.752 -1.878 -2.792 1.00 0.38 N ATOM 0 H HIS A 78 -1.090 3.509 -0.655 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.190 2.867 -2.425 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.911 1.970 -2.542 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -1.058 1.276 -0.939 1.00 0.20 H new ATOM 0 HD1 HIS A 78 -2.004 0.664 -4.539 1.00 0.41 H new ATOM 0 HD2 HIS A 78 -2.456 -1.079 -0.766 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.758 -1.736 -4.921 1.00 0.46 H new ATOM 338 N ILE A 79 -3.486 1.626 0.600 1.00 0.18 N ATOM 339 CA ILE A 79 -4.384 0.931 1.500 1.00 0.26 C ATOM 340 C ILE A 79 -5.456 1.864 2.065 1.00 0.27 C ATOM 341 O ILE A 79 -6.532 1.416 2.464 1.00 0.34 O ATOM 342 CB ILE A 79 -3.571 0.262 2.612 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.632 -0.752 1.963 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.474 -0.409 3.633 1.00 0.49 C ATOM 345 CD1 ILE A 79 -1.782 -1.513 2.938 1.00 0.70 C ATOM 0 H ILE A 79 -2.601 1.903 1.025 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.915 0.161 0.940 1.00 0.26 H new ATOM 0 HB ILE A 79 -2.997 1.015 3.151 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -3.224 -1.460 1.384 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -1.982 -0.231 1.260 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -3.865 -0.874 4.408 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.129 0.336 4.085 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.077 -1.171 3.140 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.144 -2.212 2.397 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -1.161 -0.816 3.501 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -2.423 -2.065 3.626 1.00 0.70 H new ATOM 357 N ARG A 80 -5.185 3.165 2.079 1.00 0.28 N ATOM 358 CA ARG A 80 -6.200 4.138 2.423 1.00 0.38 C ATOM 359 C ARG A 80 -7.268 4.242 1.332 1.00 0.43 C ATOM 360 O ARG A 80 -8.210 5.026 1.443 1.00 0.58 O ATOM 361 CB ARG A 80 -5.548 5.481 2.665 1.00 0.47 C ATOM 362 CG ARG A 80 -4.897 5.588 4.029 1.00 0.74 C ATOM 363 CD ARG A 80 -4.429 6.999 4.309 1.00 1.32 C ATOM 364 NE ARG A 80 -3.733 7.101 5.589 1.00 2.27 N ATOM 365 CZ ARG A 80 -2.529 7.640 5.736 1.00 3.19 C ATOM 366 NH1 ARG A 80 -1.887 8.136 4.684 1.00 3.47 N ATOM 367 NH2 ARG A 80 -1.963 7.682 6.936 1.00 4.21 N ATOM 0 H ARG A 80 -4.273 3.563 1.856 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.701 3.811 3.334 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.797 5.657 1.895 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.298 6.266 2.564 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -5.606 5.279 4.797 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.050 4.905 4.084 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -3.766 7.326 3.509 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -5.286 7.672 4.308 1.00 1.32 H new ATOM 0 HE ARG A 80 -4.200 6.736 6.419 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -2.319 8.103 3.761 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -0.962 8.550 4.800 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -2.453 7.300 7.745 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -1.038 8.096 7.049 1.00 4.21 H new ATOM 381 N HIS A 81 -7.112 3.453 0.277 1.00 0.41 N ATOM 382 CA HIS A 81 -8.135 3.343 -0.755 1.00 0.53 C ATOM 383 C HIS A 81 -8.741 1.945 -0.736 1.00 0.51 C ATOM 384 O HIS A 81 -9.291 1.477 -1.733 1.00 0.64 O ATOM 385 CB HIS A 81 -7.563 3.656 -2.142 1.00 0.65 C ATOM 386 CG HIS A 81 -7.174 5.091 -2.324 1.00 1.29 C ATOM 387 ND1 HIS A 81 -5.912 5.488 -2.708 1.00 2.21 N ATOM 388 CD2 HIS A 81 -7.894 6.227 -2.181 1.00 1.98 C ATOM 389 CE1 HIS A 81 -5.873 6.803 -2.792 1.00 2.90 C ATOM 390 NE2 HIS A 81 -7.063 7.275 -2.480 1.00 2.72 N ATOM 0 H HIS A 81 -6.285 2.879 0.113 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.914 4.076 -0.543 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -6.690 3.027 -2.315 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -8.302 3.390 -2.898 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -8.931 6.295 -1.886 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -5.012 7.393 -3.069 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -7.324 8.261 -2.464 1.00 2.72 H new ATOM 399 N HIS A 82 -8.625 1.278 0.410 1.00 0.45 N ATOM 400 CA HIS A 82 -9.154 -0.071 0.587 1.00 0.51 C ATOM 401 C HIS A 82 -10.392 -0.063 1.477 1.00 0.76 C ATOM 402 O HIS A 82 -10.386 -0.614 2.578 1.00 0.92 O ATOM 403 CB HIS A 82 -8.085 -0.998 1.180 1.00 0.46 C ATOM 404 CG HIS A 82 -7.431 -1.884 0.171 1.00 0.37 C ATOM 405 ND1 HIS A 82 -7.670 -3.236 0.068 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.510 -1.596 -0.777 1.00 0.71 C ATOM 407 CE1 HIS A 82 -6.901 -3.714 -0.918 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.179 -2.760 -1.461 1.00 0.61 N ATOM 0 H HIS A 82 -8.164 1.656 1.238 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.440 -0.447 -0.395 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.321 -0.392 1.667 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.542 -1.617 1.952 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -8.318 -3.777 0.641 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -6.097 -0.617 -0.972 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -6.877 -4.749 -1.227 1.00 0.51 H new ATOM 416 N ASP A 83 -11.443 0.578 1.001 1.00 1.24 N ATOM 417 CA ASP A 83 -12.707 0.613 1.708 1.00 1.60 C ATOM 418 C ASP A 83 -13.841 0.329 0.737 1.00 1.90 C ATOM 419 O ASP A 83 -13.655 0.567 -0.476 1.00 2.37 O ATOM 420 CB ASP A 83 -12.919 1.970 2.377 1.00 2.37 C ATOM 421 CG ASP A 83 -13.063 3.104 1.382 1.00 2.92 C ATOM 422 OD1 ASP A 83 -12.061 3.454 0.724 1.00 3.31 O ATOM 423 OD2 ASP A 83 -14.187 3.639 1.238 1.00 3.43 O ATOM 424 OXT ASP A 83 -14.909 -0.136 1.181 1.00 2.40 O ATOM 0 H ASP A 83 -11.444 1.087 0.117 1.00 1.24 H new ATOM 0 HA ASP A 83 -12.693 -0.151 2.485 1.00 1.60 H new ATOM 0 HB2 ASP A 83 -13.812 1.926 3.001 1.00 2.37 H new ATOM 0 HB3 ASP A 83 -12.078 2.178 3.038 1.00 2.37 H new TER 429 ASP A 83 HETATM 430 ZN ZN A 101 -4.257 -3.082 -1.944 1.00 0.41 ZN