USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ 157:sc= -0.16 (180deg=-0.803) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0.0519 USER MOD Single : A 47 CYS SG : rot -170:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 168:sc=-0.00267 (180deg=-0.132) USER MOD Single : A 53 THR OG1 : rot -28:sc= 1.15 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 168:sc= -0.0548 (180deg=-0.268) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -12.910 5.195 -2.642 1.00 2.23 N ATOM 2 CA LYS A 30 -12.023 4.081 -3.038 1.00 1.92 C ATOM 3 C LYS A 30 -11.336 3.496 -1.812 1.00 1.43 C ATOM 4 O LYS A 30 -10.636 4.203 -1.092 1.00 1.68 O ATOM 5 CB LYS A 30 -10.978 4.578 -4.036 1.00 2.43 C ATOM 6 CG LYS A 30 -11.583 5.150 -5.303 1.00 3.14 C ATOM 7 CD LYS A 30 -10.544 5.847 -6.163 1.00 3.64 C ATOM 8 CE LYS A 30 -11.198 6.598 -7.311 1.00 4.48 C ATOM 9 NZ LYS A 30 -12.202 7.581 -6.826 1.00 5.09 N ATOM 0 HA LYS A 30 -12.623 3.302 -3.509 1.00 1.92 H new ATOM 0 HB2 LYS A 30 -10.364 5.341 -3.558 1.00 2.43 H new ATOM 0 HB3 LYS A 30 -10.315 3.753 -4.298 1.00 2.43 H new ATOM 0 HG2 LYS A 30 -12.050 4.349 -5.876 1.00 3.14 H new ATOM 0 HG3 LYS A 30 -12.371 5.856 -5.042 1.00 3.14 H new ATOM 0 HD2 LYS A 30 -9.968 6.541 -5.551 1.00 3.64 H new ATOM 0 HD3 LYS A 30 -9.842 5.112 -6.558 1.00 3.64 H new ATOM 0 HE2 LYS A 30 -10.433 7.115 -7.890 1.00 4.48 H new ATOM 0 HE3 LYS A 30 -11.680 5.887 -7.983 1.00 4.48 H new ATOM 0 HZ1 LYS A 30 -12.339 8.321 -7.544 1.00 5.09 H new ATOM 0 HZ2 LYS A 30 -13.106 7.097 -6.651 1.00 5.09 H new ATOM 0 HZ3 LYS A 30 -11.865 8.014 -5.943 1.00 5.09 H new ATOM 23 N PRO A 31 -11.540 2.197 -1.553 1.00 1.18 N ATOM 24 CA PRO A 31 -10.927 1.517 -0.408 1.00 1.26 C ATOM 25 C PRO A 31 -9.438 1.260 -0.619 1.00 1.06 C ATOM 26 O PRO A 31 -8.700 1.085 0.344 1.00 1.47 O ATOM 27 CB PRO A 31 -11.696 0.195 -0.335 1.00 1.70 C ATOM 28 CG PRO A 31 -12.142 -0.062 -1.732 1.00 1.85 C ATOM 29 CD PRO A 31 -12.400 1.289 -2.343 1.00 1.52 C ATOM 0 HA PRO A 31 -10.985 2.111 0.504 1.00 1.26 H new ATOM 0 HB2 PRO A 31 -11.062 -0.612 0.033 1.00 1.70 H new ATOM 0 HB3 PRO A 31 -12.545 0.268 0.344 1.00 1.70 H new ATOM 0 HG2 PRO A 31 -11.379 -0.603 -2.291 1.00 1.85 H new ATOM 0 HG3 PRO A 31 -13.043 -0.675 -1.747 1.00 1.85 H new ATOM 0 HD2 PRO A 31 -12.138 1.307 -3.401 1.00 1.52 H new ATOM 0 HD3 PRO A 31 -13.451 1.568 -2.270 1.00 1.52 H new ATOM 37 N PHE A 32 -9.013 1.252 -1.880 1.00 0.64 N ATOM 38 CA PHE A 32 -7.620 0.981 -2.239 1.00 0.51 C ATOM 39 C PHE A 32 -7.157 -0.334 -1.631 1.00 0.49 C ATOM 40 O PHE A 32 -6.258 -0.378 -0.784 1.00 0.67 O ATOM 41 CB PHE A 32 -6.692 2.115 -1.807 1.00 0.47 C ATOM 42 CG PHE A 32 -6.908 3.401 -2.557 1.00 0.76 C ATOM 43 CD1 PHE A 32 -6.505 3.529 -3.876 1.00 0.89 C ATOM 44 CD2 PHE A 32 -7.528 4.479 -1.944 1.00 1.21 C ATOM 45 CE1 PHE A 32 -6.707 4.709 -4.568 1.00 1.27 C ATOM 46 CE2 PHE A 32 -7.733 5.662 -2.628 1.00 1.69 C ATOM 47 CZ PHE A 32 -7.292 5.782 -3.942 1.00 1.68 C ATOM 0 H PHE A 32 -9.620 1.432 -2.680 1.00 0.64 H new ATOM 0 HA PHE A 32 -7.573 0.907 -3.326 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.832 2.300 -0.742 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.658 1.797 -1.942 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -6.027 2.696 -4.370 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.855 4.393 -0.918 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -6.404 4.787 -5.602 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -8.233 6.489 -2.145 1.00 1.69 H new ATOM 0 HZ PHE A 32 -7.410 6.717 -4.469 1.00 1.68 H new ATOM 57 N SER A 33 -7.801 -1.393 -2.070 1.00 0.69 N ATOM 58 CA SER A 33 -7.529 -2.731 -1.587 1.00 0.73 C ATOM 59 C SER A 33 -6.237 -3.272 -2.188 1.00 0.80 C ATOM 60 O SER A 33 -6.209 -3.724 -3.331 1.00 1.06 O ATOM 61 CB SER A 33 -8.705 -3.643 -1.936 1.00 0.83 C ATOM 62 OG SER A 33 -9.938 -3.022 -1.604 1.00 1.39 O ATOM 0 H SER A 33 -8.534 -1.351 -2.778 1.00 0.69 H new ATOM 0 HA SER A 33 -7.405 -2.700 -0.505 1.00 0.73 H new ATOM 0 HB2 SER A 33 -8.686 -3.878 -3.000 1.00 0.83 H new ATOM 0 HB3 SER A 33 -8.611 -4.587 -1.399 1.00 0.83 H new ATOM 0 HG SER A 33 -10.679 -3.620 -1.836 1.00 1.39 H new ATOM 68 N CYS A 34 -5.168 -3.202 -1.412 1.00 0.68 N ATOM 69 CA CYS A 34 -3.875 -3.712 -1.833 1.00 0.74 C ATOM 70 C CYS A 34 -3.880 -5.236 -1.833 1.00 0.63 C ATOM 71 O CYS A 34 -4.169 -5.864 -0.816 1.00 0.67 O ATOM 72 CB CYS A 34 -2.798 -3.187 -0.893 1.00 0.78 C ATOM 73 SG CYS A 34 -1.183 -3.956 -1.092 1.00 0.93 S ATOM 0 H CYS A 34 -5.172 -2.792 -0.478 1.00 0.68 H new ATOM 0 HA CYS A 34 -3.667 -3.372 -2.847 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.695 -2.113 -1.045 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -3.130 -3.333 0.135 1.00 0.78 H new ATOM 78 N ARG A 35 -3.549 -5.825 -2.972 1.00 0.74 N ATOM 79 CA ARG A 35 -3.597 -7.273 -3.123 1.00 0.80 C ATOM 80 C ARG A 35 -2.404 -7.956 -2.454 1.00 0.65 C ATOM 81 O ARG A 35 -2.466 -9.144 -2.137 1.00 0.74 O ATOM 82 CB ARG A 35 -3.643 -7.653 -4.604 1.00 1.19 C ATOM 83 CG ARG A 35 -2.382 -7.291 -5.372 1.00 1.95 C ATOM 84 CD ARG A 35 -2.449 -7.765 -6.814 1.00 2.45 C ATOM 85 NE ARG A 35 -2.751 -9.193 -6.914 1.00 3.17 N ATOM 86 CZ ARG A 35 -1.982 -10.081 -7.545 1.00 3.95 C ATOM 87 NH1 ARG A 35 -0.818 -9.715 -8.067 1.00 4.08 N ATOM 88 NH2 ARG A 35 -2.371 -11.346 -7.620 1.00 4.92 N ATOM 0 H ARG A 35 -3.244 -5.323 -3.806 1.00 0.74 H new ATOM 0 HA ARG A 35 -4.504 -7.619 -2.628 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -3.813 -8.726 -4.689 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -4.495 -7.158 -5.070 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -2.240 -6.211 -5.350 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -1.516 -7.737 -4.882 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -3.211 -7.196 -7.346 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -1.498 -7.561 -7.306 1.00 2.45 H new ATOM 0 HE ARG A 35 -3.606 -9.531 -6.472 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -0.505 -8.748 -7.987 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -0.236 -10.401 -8.548 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -3.253 -11.634 -7.197 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -1.788 -12.031 -8.101 1.00 4.92 H new ATOM 102 N GLU A 36 -1.330 -7.208 -2.222 1.00 0.65 N ATOM 103 CA GLU A 36 -0.113 -7.767 -1.690 1.00 0.71 C ATOM 104 C GLU A 36 -0.255 -8.096 -0.203 1.00 0.60 C ATOM 105 O GLU A 36 0.045 -9.208 0.223 1.00 0.70 O ATOM 106 CB GLU A 36 1.000 -6.762 -1.920 1.00 0.98 C ATOM 107 CG GLU A 36 2.281 -7.090 -1.202 1.00 0.90 C ATOM 108 CD GLU A 36 3.040 -8.247 -1.820 1.00 1.75 C ATOM 109 OE1 GLU A 36 3.490 -8.120 -2.974 1.00 2.03 O ATOM 110 OE2 GLU A 36 3.200 -9.286 -1.144 1.00 2.64 O ATOM 0 H GLU A 36 -1.288 -6.204 -2.399 1.00 0.65 H new ATOM 0 HA GLU A 36 0.116 -8.705 -2.197 1.00 0.71 H new ATOM 0 HB2 GLU A 36 1.202 -6.697 -2.989 1.00 0.98 H new ATOM 0 HB3 GLU A 36 0.658 -5.778 -1.600 1.00 0.98 H new ATOM 0 HG2 GLU A 36 2.921 -6.208 -1.196 1.00 0.90 H new ATOM 0 HG3 GLU A 36 2.055 -7.328 -0.162 1.00 0.90 H new ATOM 117 N CYS A 37 -0.730 -7.135 0.580 1.00 0.52 N ATOM 118 CA CYS A 37 -0.871 -7.344 2.017 1.00 0.55 C ATOM 119 C CYS A 37 -2.332 -7.568 2.385 1.00 0.43 C ATOM 120 O CYS A 37 -2.669 -7.791 3.553 1.00 0.52 O ATOM 121 CB CYS A 37 -0.299 -6.157 2.791 1.00 0.69 C ATOM 122 SG CYS A 37 -1.111 -4.578 2.453 1.00 0.89 S ATOM 0 H CYS A 37 -1.021 -6.215 0.251 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.308 -8.236 2.290 1.00 0.55 H new ATOM 0 HB2 CYS A 37 -0.371 -6.367 3.858 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.761 -6.063 2.556 1.00 0.69 H new ATOM 127 N SER A 38 -3.187 -7.492 1.368 1.00 0.37 N ATOM 128 CA SER A 38 -4.627 -7.696 1.519 1.00 0.40 C ATOM 129 C SER A 38 -5.256 -6.590 2.370 1.00 0.32 C ATOM 130 O SER A 38 -6.411 -6.690 2.785 1.00 0.45 O ATOM 131 CB SER A 38 -4.911 -9.077 2.126 1.00 0.59 C ATOM 132 OG SER A 38 -4.219 -10.099 1.417 1.00 1.35 O ATOM 0 H SER A 38 -2.900 -7.286 0.411 1.00 0.37 H new ATOM 0 HA SER A 38 -5.081 -7.652 0.529 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.608 -9.087 3.173 1.00 0.59 H new ATOM 0 HB3 SER A 38 -5.983 -9.275 2.102 1.00 0.59 H new ATOM 0 HG SER A 38 -4.414 -10.969 1.824 1.00 1.35 H new ATOM 138 N LYS A 39 -4.491 -5.532 2.620 1.00 0.24 N ATOM 139 CA LYS A 39 -4.966 -4.416 3.422 1.00 0.30 C ATOM 140 C LYS A 39 -5.384 -3.257 2.524 1.00 0.34 C ATOM 141 O LYS A 39 -4.655 -2.882 1.605 1.00 0.62 O ATOM 142 CB LYS A 39 -3.875 -3.960 4.397 1.00 0.43 C ATOM 143 CG LYS A 39 -4.304 -2.817 5.307 1.00 1.14 C ATOM 144 CD LYS A 39 -5.437 -3.235 6.227 1.00 1.45 C ATOM 145 CE LYS A 39 -5.955 -2.066 7.049 1.00 2.19 C ATOM 146 NZ LYS A 39 -7.081 -2.472 7.930 1.00 2.95 N ATOM 0 H LYS A 39 -3.537 -5.427 2.276 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.833 -4.745 3.994 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -3.572 -4.808 5.012 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -2.999 -3.650 3.828 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -3.453 -2.486 5.903 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -4.620 -1.967 4.702 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -6.251 -3.652 5.635 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -5.091 -4.024 6.895 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -5.146 -1.660 7.656 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -6.283 -1.269 6.382 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -7.409 -1.650 8.476 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -7.863 -2.836 7.349 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -6.760 -3.215 8.583 1.00 2.95 H new ATOM 160 N ALA A 40 -6.560 -2.705 2.779 1.00 0.27 N ATOM 161 CA ALA A 40 -7.034 -1.546 2.039 1.00 0.30 C ATOM 162 C ALA A 40 -6.856 -0.280 2.865 1.00 0.27 C ATOM 163 O ALA A 40 -6.983 -0.307 4.091 1.00 0.46 O ATOM 164 CB ALA A 40 -8.494 -1.725 1.644 1.00 0.44 C ATOM 0 H ALA A 40 -7.205 -3.042 3.494 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.441 -1.451 1.129 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.831 -0.848 1.091 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.595 -2.611 1.017 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -9.102 -1.844 2.541 1.00 0.44 H new ATOM 170 N PHE A 41 -6.559 0.824 2.194 1.00 0.21 N ATOM 171 CA PHE A 41 -6.354 2.104 2.862 1.00 0.22 C ATOM 172 C PHE A 41 -7.199 3.188 2.211 1.00 0.26 C ATOM 173 O PHE A 41 -7.067 3.459 1.022 1.00 0.40 O ATOM 174 CB PHE A 41 -4.877 2.514 2.829 1.00 0.31 C ATOM 175 CG PHE A 41 -4.004 1.734 3.773 1.00 0.52 C ATOM 176 CD1 PHE A 41 -4.077 1.929 5.144 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.114 0.792 3.283 1.00 0.69 C ATOM 178 CE1 PHE A 41 -3.277 1.201 6.005 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.311 0.065 4.137 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.384 0.321 5.536 1.00 0.96 C ATOM 0 H PHE A 41 -6.454 0.860 1.180 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.660 1.987 3.902 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.499 2.390 1.814 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -4.799 3.574 3.071 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -4.767 2.658 5.544 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.048 0.625 2.218 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -3.374 1.344 7.071 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.638 -0.686 3.751 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.721 -0.193 6.216 1.00 0.96 H new ATOM 190 N SER A 42 -8.049 3.823 3.007 1.00 0.32 N ATOM 191 CA SER A 42 -8.932 4.874 2.513 1.00 0.42 C ATOM 192 C SER A 42 -8.186 6.200 2.345 1.00 0.33 C ATOM 193 O SER A 42 -8.803 7.250 2.153 1.00 0.43 O ATOM 194 CB SER A 42 -10.118 5.039 3.464 1.00 0.62 C ATOM 195 OG SER A 42 -9.698 5.010 4.822 1.00 1.65 O ATOM 0 H SER A 42 -8.147 3.628 4.003 1.00 0.32 H new ATOM 0 HA SER A 42 -9.299 4.581 1.529 1.00 0.42 H new ATOM 0 HB2 SER A 42 -10.624 5.982 3.258 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.842 4.243 3.288 1.00 0.62 H new ATOM 0 HG SER A 42 -10.476 5.119 5.408 1.00 1.65 H new ATOM 201 N ASP A 43 -6.860 6.139 2.426 1.00 0.22 N ATOM 202 CA ASP A 43 -6.012 7.298 2.206 1.00 0.20 C ATOM 203 C ASP A 43 -4.980 6.968 1.142 1.00 0.16 C ATOM 204 O ASP A 43 -4.091 6.142 1.367 1.00 0.16 O ATOM 205 CB ASP A 43 -5.305 7.719 3.495 1.00 0.26 C ATOM 206 CG ASP A 43 -6.264 8.140 4.584 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.798 9.260 4.509 1.00 1.54 O ATOM 208 OD2 ASP A 43 -6.476 7.353 5.532 1.00 1.28 O ATOM 0 H ASP A 43 -6.347 5.285 2.646 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.638 8.127 1.877 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.695 6.891 3.856 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.626 8.544 3.278 1.00 0.26 H new ATOM 213 N PRO A 44 -5.089 7.607 -0.033 1.00 0.23 N ATOM 214 CA PRO A 44 -4.222 7.320 -1.182 1.00 0.27 C ATOM 215 C PRO A 44 -2.735 7.494 -0.878 1.00 0.22 C ATOM 216 O PRO A 44 -1.894 6.815 -1.469 1.00 0.26 O ATOM 217 CB PRO A 44 -4.674 8.325 -2.250 1.00 0.38 C ATOM 218 CG PRO A 44 -5.473 9.354 -1.521 1.00 0.52 C ATOM 219 CD PRO A 44 -6.079 8.650 -0.344 1.00 0.33 C ATOM 0 HA PRO A 44 -4.317 6.279 -1.491 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.818 8.776 -2.751 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -5.272 7.837 -3.019 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -4.841 10.181 -1.198 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.246 9.775 -2.164 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -6.229 9.327 0.497 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -7.052 8.223 -0.587 1.00 0.33 H new ATOM 227 N ALA A 45 -2.404 8.382 0.051 1.00 0.21 N ATOM 228 CA ALA A 45 -1.008 8.640 0.372 1.00 0.24 C ATOM 229 C ALA A 45 -0.534 7.720 1.484 1.00 0.21 C ATOM 230 O ALA A 45 0.656 7.420 1.591 1.00 0.25 O ATOM 231 CB ALA A 45 -0.794 10.091 0.754 1.00 0.35 C ATOM 0 H ALA A 45 -3.075 8.930 0.589 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.417 8.436 -0.521 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.258 10.254 0.989 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -1.084 10.733 -0.078 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.402 10.331 1.626 1.00 0.35 H new ATOM 237 N ALA A 46 -1.468 7.264 2.304 1.00 0.19 N ATOM 238 CA ALA A 46 -1.148 6.317 3.356 1.00 0.24 C ATOM 239 C ALA A 46 -0.845 4.964 2.739 1.00 0.24 C ATOM 240 O ALA A 46 0.096 4.273 3.137 1.00 0.29 O ATOM 241 CB ALA A 46 -2.299 6.214 4.339 1.00 0.31 C ATOM 0 H ALA A 46 -2.451 7.534 2.260 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.270 6.663 3.901 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.045 5.500 5.123 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.485 7.191 4.785 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.194 5.877 3.817 1.00 0.31 H new ATOM 247 N CYS A 47 -1.647 4.606 1.748 1.00 0.23 N ATOM 248 CA CYS A 47 -1.414 3.401 0.975 1.00 0.31 C ATOM 249 C CYS A 47 -0.120 3.557 0.182 1.00 0.30 C ATOM 250 O CYS A 47 0.627 2.605 0.004 1.00 0.39 O ATOM 251 CB CYS A 47 -2.596 3.146 0.032 1.00 0.39 C ATOM 252 SG CYS A 47 -2.551 1.550 -0.821 1.00 1.02 S ATOM 0 H CYS A 47 -2.469 5.138 1.461 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.321 2.547 1.646 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.521 3.211 0.605 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.627 3.941 -0.714 1.00 0.39 H new ATOM 0 HG CYS A 47 -3.470 1.523 -1.740 1.00 1.02 H new ATOM 258 N LYS A 48 0.161 4.787 -0.238 1.00 0.27 N ATOM 259 CA LYS A 48 1.337 5.083 -1.043 1.00 0.30 C ATOM 260 C LYS A 48 2.604 4.789 -0.258 1.00 0.26 C ATOM 261 O LYS A 48 3.500 4.102 -0.745 1.00 0.31 O ATOM 262 CB LYS A 48 1.311 6.558 -1.477 1.00 0.36 C ATOM 263 CG LYS A 48 2.543 7.010 -2.241 1.00 0.61 C ATOM 264 CD LYS A 48 2.552 8.519 -2.424 1.00 1.43 C ATOM 265 CE LYS A 48 2.651 9.246 -1.087 1.00 1.99 C ATOM 266 NZ LYS A 48 2.568 10.722 -1.244 1.00 2.37 N ATOM 0 H LYS A 48 -0.418 5.601 -0.030 1.00 0.27 H new ATOM 0 HA LYS A 48 1.327 4.450 -1.930 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.431 6.725 -2.099 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.199 7.183 -0.591 1.00 0.36 H new ATOM 0 HG2 LYS A 48 3.440 6.700 -1.705 1.00 0.61 H new ATOM 0 HG3 LYS A 48 2.569 6.522 -3.216 1.00 0.61 H new ATOM 0 HD2 LYS A 48 3.392 8.804 -3.057 1.00 1.43 H new ATOM 0 HD3 LYS A 48 1.644 8.829 -2.941 1.00 1.43 H new ATOM 0 HE2 LYS A 48 1.850 8.906 -0.430 1.00 1.99 H new ATOM 0 HE3 LYS A 48 3.592 8.986 -0.603 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 2.640 11.175 -0.311 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 3.347 11.051 -1.849 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 1.659 10.974 -1.682 1.00 2.37 H new ATOM 280 N ALA A 49 2.655 5.291 0.969 1.00 0.24 N ATOM 281 CA ALA A 49 3.831 5.112 1.818 1.00 0.25 C ATOM 282 C ALA A 49 4.015 3.642 2.168 1.00 0.23 C ATOM 283 O ALA A 49 5.126 3.113 2.155 1.00 0.23 O ATOM 284 CB ALA A 49 3.704 5.950 3.080 1.00 0.31 C ATOM 0 H ALA A 49 1.900 5.824 1.400 1.00 0.24 H new ATOM 0 HA ALA A 49 4.711 5.447 1.269 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.587 5.806 3.703 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.617 7.003 2.811 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.816 5.643 3.633 1.00 0.31 H new ATOM 290 N HIS A 50 2.904 2.989 2.459 1.00 0.32 N ATOM 291 CA HIS A 50 2.895 1.574 2.794 1.00 0.39 C ATOM 292 C HIS A 50 3.337 0.722 1.603 1.00 0.37 C ATOM 293 O HIS A 50 4.149 -0.190 1.746 1.00 0.43 O ATOM 294 CB HIS A 50 1.486 1.190 3.266 1.00 0.51 C ATOM 295 CG HIS A 50 1.186 -0.273 3.204 1.00 0.43 C ATOM 296 ND1 HIS A 50 1.574 -1.186 4.157 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.535 -0.976 2.251 1.00 0.44 C ATOM 298 CE1 HIS A 50 1.157 -2.391 3.760 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.519 -2.319 2.600 1.00 0.58 N ATOM 0 H HIS A 50 1.981 3.424 2.470 1.00 0.32 H new ATOM 0 HA HIS A 50 3.608 1.384 3.597 1.00 0.39 H new ATOM 0 HB2 HIS A 50 1.356 1.531 4.293 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.755 1.723 2.658 1.00 0.51 H new ATOM 0 HD1 HIS A 50 2.088 -0.980 5.013 1.00 0.75 H new ATOM 0 HD2 HIS A 50 0.096 -0.558 1.357 1.00 0.44 H new ATOM 0 HE1 HIS A 50 1.318 -3.305 4.312 1.00 0.81 H new ATOM 307 N GLU A 51 2.808 1.023 0.435 1.00 0.40 N ATOM 308 CA GLU A 51 3.156 0.287 -0.771 1.00 0.51 C ATOM 309 C GLU A 51 4.617 0.506 -1.148 1.00 0.34 C ATOM 310 O GLU A 51 5.281 -0.391 -1.671 1.00 0.35 O ATOM 311 CB GLU A 51 2.227 0.701 -1.902 1.00 0.80 C ATOM 312 CG GLU A 51 0.828 0.138 -1.735 1.00 1.63 C ATOM 313 CD GLU A 51 0.824 -1.367 -1.519 1.00 2.52 C ATOM 314 OE1 GLU A 51 1.136 -2.124 -2.479 1.00 2.84 O ATOM 315 OE2 GLU A 51 0.506 -1.804 -0.401 1.00 3.27 O ATOM 0 H GLU A 51 2.133 1.774 0.291 1.00 0.40 H new ATOM 0 HA GLU A 51 3.031 -0.779 -0.584 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.175 1.789 -1.947 1.00 0.80 H new ATOM 0 HB3 GLU A 51 2.641 0.362 -2.852 1.00 0.80 H new ATOM 0 HG2 GLU A 51 0.344 0.624 -0.888 1.00 1.63 H new ATOM 0 HG3 GLU A 51 0.237 0.376 -2.619 1.00 1.63 H new ATOM 322 N LYS A 52 5.119 1.694 -0.856 1.00 0.31 N ATOM 323 CA LYS A 52 6.532 1.999 -1.066 1.00 0.39 C ATOM 324 C LYS A 52 7.433 1.176 -0.143 1.00 0.35 C ATOM 325 O LYS A 52 8.634 1.086 -0.372 1.00 0.57 O ATOM 326 CB LYS A 52 6.817 3.491 -0.870 1.00 0.51 C ATOM 327 CG LYS A 52 6.318 4.363 -2.011 1.00 0.81 C ATOM 328 CD LYS A 52 6.880 3.910 -3.350 1.00 1.63 C ATOM 329 CE LYS A 52 6.483 4.854 -4.473 1.00 2.12 C ATOM 330 NZ LYS A 52 7.136 6.183 -4.343 1.00 2.90 N ATOM 0 H LYS A 52 4.573 2.466 -0.473 1.00 0.31 H new ATOM 0 HA LYS A 52 6.759 1.731 -2.098 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.352 3.822 0.059 1.00 0.51 H new ATOM 0 HB3 LYS A 52 7.892 3.635 -0.757 1.00 0.51 H new ATOM 0 HG2 LYS A 52 5.229 4.332 -2.044 1.00 0.81 H new ATOM 0 HG3 LYS A 52 6.602 5.399 -1.829 1.00 0.81 H new ATOM 0 HD2 LYS A 52 7.967 3.854 -3.289 1.00 1.63 H new ATOM 0 HD3 LYS A 52 6.521 2.906 -3.575 1.00 1.63 H new ATOM 0 HE2 LYS A 52 6.753 4.410 -5.431 1.00 2.12 H new ATOM 0 HE3 LYS A 52 5.400 4.981 -4.474 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 7.005 6.722 -5.223 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 6.709 6.704 -3.551 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 8.152 6.054 -4.164 1.00 2.90 H new ATOM 344 N THR A 53 6.867 0.585 0.904 1.00 0.24 N ATOM 345 CA THR A 53 7.655 -0.282 1.775 1.00 0.38 C ATOM 346 C THR A 53 7.569 -1.735 1.315 1.00 0.35 C ATOM 347 O THR A 53 8.419 -2.557 1.660 1.00 0.49 O ATOM 348 CB THR A 53 7.244 -0.170 3.259 1.00 0.52 C ATOM 349 OG1 THR A 53 5.937 -0.715 3.479 1.00 0.58 O ATOM 350 CG2 THR A 53 7.266 1.281 3.700 1.00 0.58 C ATOM 0 H THR A 53 5.887 0.686 1.167 1.00 0.24 H new ATOM 0 HA THR A 53 8.687 0.060 1.699 1.00 0.38 H new ATOM 0 HB THR A 53 7.962 -0.743 3.847 1.00 0.52 H new ATOM 0 HG1 THR A 53 5.408 -0.638 2.658 1.00 0.58 H new ATOM 0 HG21 THR A 53 6.974 1.347 4.748 1.00 0.58 H new ATOM 0 HG22 THR A 53 8.271 1.683 3.577 1.00 0.58 H new ATOM 0 HG23 THR A 53 6.568 1.857 3.092 1.00 0.58 H new ATOM 358 N HIS A 54 6.532 -2.046 0.538 1.00 0.25 N ATOM 359 CA HIS A 54 6.434 -3.351 -0.115 1.00 0.32 C ATOM 360 C HIS A 54 7.590 -3.524 -1.080 1.00 0.38 C ATOM 361 O HIS A 54 8.195 -4.596 -1.172 1.00 0.55 O ATOM 362 CB HIS A 54 5.130 -3.474 -0.901 1.00 0.41 C ATOM 363 CG HIS A 54 3.925 -3.797 -0.085 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.938 -4.052 1.268 1.00 0.87 N ATOM 365 CD2 HIS A 54 2.642 -3.923 -0.480 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.676 -4.322 1.638 1.00 0.81 C ATOM 367 NE2 HIS A 54 1.853 -4.256 0.610 1.00 0.87 N ATOM 0 H HIS A 54 5.753 -1.417 0.346 1.00 0.25 H new ATOM 0 HA HIS A 54 6.460 -4.118 0.659 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.952 -2.536 -1.427 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.253 -4.247 -1.660 1.00 0.41 H new ATOM 0 HD1 HIS A 54 4.756 -4.038 1.877 1.00 0.87 H new ATOM 0 HD2 HIS A 54 2.284 -3.786 -1.490 1.00 1.00 H new ATOM 0 HE1 HIS A 54 2.374 -4.562 2.647 1.00 0.81 H new ATOM 375 N SER A 55 7.883 -2.454 -1.796 1.00 0.41 N ATOM 376 CA SER A 55 9.012 -2.414 -2.699 1.00 0.54 C ATOM 377 C SER A 55 10.042 -1.433 -2.149 1.00 0.60 C ATOM 378 O SER A 55 9.979 -0.238 -2.440 1.00 0.69 O ATOM 379 CB SER A 55 8.547 -2.002 -4.098 1.00 0.68 C ATOM 380 OG SER A 55 9.629 -1.932 -5.013 1.00 1.40 O ATOM 0 H SER A 55 7.343 -1.589 -1.766 1.00 0.41 H new ATOM 0 HA SER A 55 9.468 -3.401 -2.778 1.00 0.54 H new ATOM 0 HB2 SER A 55 7.809 -2.718 -4.461 1.00 0.68 H new ATOM 0 HB3 SER A 55 8.052 -1.032 -4.046 1.00 0.68 H new ATOM 0 HG SER A 55 9.295 -1.668 -5.895 1.00 1.40 H new ATOM 386 N PRO A 56 10.988 -1.948 -1.337 1.00 0.63 N ATOM 387 CA PRO A 56 11.958 -1.152 -0.573 1.00 0.77 C ATOM 388 C PRO A 56 12.423 0.121 -1.273 1.00 0.88 C ATOM 389 O PRO A 56 12.989 0.078 -2.370 1.00 1.01 O ATOM 390 CB PRO A 56 13.119 -2.125 -0.424 1.00 0.91 C ATOM 391 CG PRO A 56 12.471 -3.459 -0.306 1.00 0.90 C ATOM 392 CD PRO A 56 11.196 -3.393 -1.109 1.00 0.64 C ATOM 0 HA PRO A 56 11.527 -0.786 0.359 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.786 -2.082 -1.285 1.00 0.91 H new ATOM 0 HB3 PRO A 56 13.719 -1.896 0.456 1.00 0.91 H new ATOM 0 HG2 PRO A 56 13.127 -4.243 -0.685 1.00 0.90 H new ATOM 0 HG3 PRO A 56 12.260 -3.696 0.737 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.289 -3.936 -2.050 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.360 -3.835 -0.567 1.00 0.64 H new ATOM 400 N LEU A 57 12.184 1.251 -0.622 1.00 0.96 N ATOM 401 CA LEU A 57 12.584 2.543 -1.153 1.00 1.15 C ATOM 402 C LEU A 57 14.083 2.714 -1.008 1.00 1.21 C ATOM 403 O LEU A 57 14.767 3.219 -1.901 1.00 1.38 O ATOM 404 CB LEU A 57 11.863 3.658 -0.405 1.00 1.38 C ATOM 405 CG LEU A 57 11.277 4.732 -1.299 1.00 1.61 C ATOM 406 CD1 LEU A 57 10.299 4.093 -2.250 1.00 2.15 C ATOM 407 CD2 LEU A 57 10.601 5.810 -0.474 1.00 2.03 C ATOM 0 H LEU A 57 11.712 1.297 0.281 1.00 0.96 H new ATOM 0 HA LEU A 57 12.317 2.593 -2.209 1.00 1.15 H new ATOM 0 HB2 LEU A 57 11.062 3.221 0.191 1.00 1.38 H new ATOM 0 HB3 LEU A 57 12.561 4.123 0.292 1.00 1.38 H new ATOM 0 HG LEU A 57 12.076 5.208 -1.866 1.00 1.61 H new ATOM 0 HD11 LEU A 57 9.870 4.857 -2.899 1.00 2.15 H new ATOM 0 HD12 LEU A 57 10.815 3.349 -2.857 1.00 2.15 H new ATOM 0 HD13 LEU A 57 9.503 3.610 -1.683 1.00 2.15 H new ATOM 0 HD21 LEU A 57 10.188 6.570 -1.137 1.00 2.03 H new ATOM 0 HD22 LEU A 57 9.798 5.367 0.115 1.00 2.03 H new ATOM 0 HD23 LEU A 57 11.331 6.269 0.193 1.00 2.03 H new ATOM 419 N LYS A 58 14.582 2.276 0.130 1.00 1.34 N ATOM 420 CA LYS A 58 16.009 2.283 0.398 1.00 1.67 C ATOM 421 C LYS A 58 16.596 0.909 0.092 1.00 1.98 C ATOM 422 O LYS A 58 15.941 -0.107 0.414 1.00 2.17 O ATOM 423 CB LYS A 58 16.300 2.692 1.851 1.00 2.01 C ATOM 424 CG LYS A 58 15.653 1.791 2.887 1.00 2.30 C ATOM 425 CD LYS A 58 16.045 2.179 4.306 1.00 2.79 C ATOM 426 CE LYS A 58 15.537 3.563 4.684 1.00 3.12 C ATOM 427 NZ LYS A 58 14.055 3.651 4.606 1.00 3.70 N ATOM 0 H LYS A 58 14.015 1.907 0.893 1.00 1.34 H new ATOM 0 HA LYS A 58 16.481 3.022 -0.249 1.00 1.67 H new ATOM 0 HB2 LYS A 58 17.379 2.693 2.008 1.00 2.01 H new ATOM 0 HB3 LYS A 58 15.954 3.714 2.006 1.00 2.01 H new ATOM 0 HG2 LYS A 58 14.569 1.841 2.784 1.00 2.30 H new ATOM 0 HG3 LYS A 58 15.944 0.757 2.701 1.00 2.30 H new ATOM 0 HD2 LYS A 58 15.646 1.444 5.005 1.00 2.79 H new ATOM 0 HD3 LYS A 58 17.131 2.154 4.401 1.00 2.79 H new ATOM 0 HE2 LYS A 58 15.862 3.805 5.696 1.00 3.12 H new ATOM 0 HE3 LYS A 58 15.980 4.306 4.021 1.00 3.12 H new ATOM 0 HZ1 LYS A 58 13.735 4.530 5.060 1.00 3.70 H new ATOM 0 HZ2 LYS A 58 13.759 3.648 3.609 1.00 3.70 H new ATOM 0 HZ3 LYS A 58 13.633 2.836 5.095 1.00 3.70 H new TER 441 LYS A 58 HETATM 442 ZN ZN A 201 0.031 -3.432 0.795 1.00 0.92 ZN