USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 228 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 22 HIS HE2 : A 22 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 141:sc= 1.49 (180deg=-0.139) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.511 K(o=-0.51,f=-2.7!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 177:sc= 1.18 (180deg=1.18) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 82:sc= 1.22 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -17.597 -2.500 -1.080 1.00 3.78 N ATOM 2 CA MET A 1 -16.553 -1.623 -1.662 1.00 3.25 C ATOM 3 C MET A 1 -15.340 -2.446 -2.047 1.00 2.73 C ATOM 4 O MET A 1 -15.175 -3.574 -1.581 1.00 3.14 O ATOM 5 CB MET A 1 -16.105 -0.543 -0.664 1.00 3.63 C ATOM 6 CG MET A 1 -17.214 0.356 -0.149 1.00 4.20 C ATOM 7 SD MET A 1 -18.259 -0.451 1.078 1.00 4.97 S ATOM 8 CE MET A 1 -19.322 0.907 1.546 1.00 5.49 C ATOM 0 H1 MET A 1 -18.056 -2.012 -0.285 1.00 3.78 H new ATOM 0 H2 MET A 1 -18.307 -2.723 -1.806 1.00 3.78 H new ATOM 0 H3 MET A 1 -17.161 -3.381 -0.740 1.00 3.78 H new ATOM 0 HA MET A 1 -16.985 -1.142 -2.540 1.00 3.25 H new ATOM 0 HB2 MET A 1 -15.629 -1.031 0.187 1.00 3.63 H new ATOM 0 HB3 MET A 1 -15.346 0.078 -1.140 1.00 3.63 H new ATOM 0 HG2 MET A 1 -16.774 1.252 0.289 1.00 4.20 H new ATOM 0 HG3 MET A 1 -17.831 0.680 -0.987 1.00 4.20 H new ATOM 0 HE1 MET A 1 -20.031 0.570 2.303 1.00 5.49 H new ATOM 0 HE2 MET A 1 -18.718 1.719 1.950 1.00 5.49 H new ATOM 0 HE3 MET A 1 -19.867 1.261 0.671 1.00 5.49 H new ATOM 20 N LYS A 2 -14.495 -1.890 -2.900 1.00 2.21 N ATOM 21 CA LYS A 2 -13.209 -2.498 -3.180 1.00 1.86 C ATOM 22 C LYS A 2 -12.109 -1.654 -2.550 1.00 1.38 C ATOM 23 O LYS A 2 -11.927 -0.486 -2.898 1.00 1.35 O ATOM 24 CB LYS A 2 -12.972 -2.667 -4.687 1.00 2.27 C ATOM 25 CG LYS A 2 -13.087 -1.382 -5.497 1.00 2.83 C ATOM 26 CD LYS A 2 -12.534 -1.565 -6.902 1.00 3.25 C ATOM 27 CE LYS A 2 -13.285 -2.642 -7.672 1.00 3.86 C ATOM 28 NZ LYS A 2 -12.656 -2.922 -8.989 1.00 4.28 N ATOM 0 H LYS A 2 -14.677 -1.024 -3.407 1.00 2.21 H new ATOM 0 HA LYS A 2 -13.197 -3.498 -2.746 1.00 1.86 H new ATOM 0 HB2 LYS A 2 -11.979 -3.089 -4.840 1.00 2.27 H new ATOM 0 HB3 LYS A 2 -13.689 -3.391 -5.075 1.00 2.27 H new ATOM 0 HG2 LYS A 2 -14.132 -1.076 -5.552 1.00 2.83 H new ATOM 0 HG3 LYS A 2 -12.546 -0.581 -4.992 1.00 2.83 H new ATOM 0 HD2 LYS A 2 -12.598 -0.621 -7.443 1.00 3.25 H new ATOM 0 HD3 LYS A 2 -11.478 -1.829 -6.845 1.00 3.25 H new ATOM 0 HE2 LYS A 2 -13.313 -3.558 -7.081 1.00 3.86 H new ATOM 0 HE3 LYS A 2 -14.318 -2.327 -7.822 1.00 3.86 H new ATOM 0 HZ1 LYS A 2 -13.197 -3.661 -9.482 1.00 4.28 H new ATOM 0 HZ2 LYS A 2 -12.652 -2.055 -9.563 1.00 4.28 H new ATOM 0 HZ3 LYS A 2 -11.679 -3.247 -8.845 1.00 4.28 H new ATOM 42 N PRO A 3 -11.390 -2.216 -1.575 1.00 1.16 N ATOM 43 CA PRO A 3 -10.319 -1.525 -0.884 1.00 0.81 C ATOM 44 C PRO A 3 -9.013 -1.621 -1.658 1.00 0.60 C ATOM 45 O PRO A 3 -8.845 -2.480 -2.523 1.00 0.79 O ATOM 46 CB PRO A 3 -10.213 -2.271 0.461 1.00 0.99 C ATOM 47 CG PRO A 3 -11.234 -3.369 0.403 1.00 1.35 C ATOM 48 CD PRO A 3 -11.548 -3.568 -1.050 1.00 1.44 C ATOM 0 HA PRO A 3 -10.515 -0.459 -0.766 1.00 0.81 H new ATOM 0 HB2 PRO A 3 -9.211 -2.676 0.605 1.00 0.99 H new ATOM 0 HB3 PRO A 3 -10.409 -1.599 1.297 1.00 0.99 H new ATOM 0 HG2 PRO A 3 -10.846 -4.286 0.847 1.00 1.35 H new ATOM 0 HG3 PRO A 3 -12.130 -3.098 0.962 1.00 1.35 H new ATOM 0 HD2 PRO A 3 -10.865 -4.273 -1.523 1.00 1.44 H new ATOM 0 HD3 PRO A 3 -12.557 -3.951 -1.202 1.00 1.44 H new ATOM 56 N TYR A 4 -8.090 -0.744 -1.336 1.00 0.41 N ATOM 57 CA TYR A 4 -6.820 -0.698 -2.031 1.00 0.44 C ATOM 58 C TYR A 4 -5.829 -1.635 -1.358 1.00 0.41 C ATOM 59 O TYR A 4 -5.060 -1.229 -0.485 1.00 0.53 O ATOM 60 CB TYR A 4 -6.289 0.734 -2.066 1.00 0.59 C ATOM 61 CG TYR A 4 -7.178 1.679 -2.845 1.00 0.64 C ATOM 62 CD1 TYR A 4 -8.218 2.362 -2.225 1.00 0.59 C ATOM 63 CD2 TYR A 4 -6.981 1.880 -4.206 1.00 0.96 C ATOM 64 CE1 TYR A 4 -9.037 3.217 -2.940 1.00 0.69 C ATOM 65 CE2 TYR A 4 -7.794 2.735 -4.927 1.00 1.06 C ATOM 66 CZ TYR A 4 -8.820 3.400 -4.291 1.00 0.86 C ATOM 67 OH TYR A 4 -9.636 4.250 -5.009 1.00 1.00 O ATOM 0 H TYR A 4 -8.194 -0.050 -0.595 1.00 0.41 H new ATOM 0 HA TYR A 4 -6.960 -1.029 -3.060 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -6.185 1.101 -1.045 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.293 0.735 -2.508 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -8.389 2.223 -1.168 1.00 0.59 H new ATOM 0 HD2 TYR A 4 -6.179 1.360 -4.709 1.00 0.96 H new ATOM 0 HE1 TYR A 4 -9.842 3.739 -2.444 1.00 0.69 H new ATOM 0 HE2 TYR A 4 -7.626 2.881 -5.984 1.00 1.06 H new ATOM 0 HH TYR A 4 -9.348 4.267 -5.945 1.00 1.00 H new ATOM 77 N GLN A 5 -5.884 -2.902 -1.750 1.00 0.35 N ATOM 78 CA GLN A 5 -5.013 -3.919 -1.187 1.00 0.35 C ATOM 79 C GLN A 5 -3.586 -3.730 -1.686 1.00 0.33 C ATOM 80 O GLN A 5 -3.361 -3.281 -2.811 1.00 0.47 O ATOM 81 CB GLN A 5 -5.547 -5.322 -1.532 1.00 0.46 C ATOM 82 CG GLN A 5 -5.512 -5.669 -3.015 1.00 1.38 C ATOM 83 CD GLN A 5 -4.229 -6.371 -3.424 1.00 1.75 C ATOM 84 OE1 GLN A 5 -3.627 -7.099 -2.633 1.00 2.31 O ATOM 85 NE2 GLN A 5 -3.807 -6.162 -4.663 1.00 2.27 N ATOM 0 H GLN A 5 -6.528 -3.249 -2.461 1.00 0.35 H new ATOM 0 HA GLN A 5 -5.002 -3.819 -0.102 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -4.963 -6.063 -0.986 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -6.575 -5.402 -1.178 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -6.362 -6.307 -3.254 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -5.624 -4.756 -3.600 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -4.336 -5.551 -5.286 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -2.953 -6.612 -4.994 1.00 2.27 H new ATOM 94 N CYS A 6 -2.626 -4.052 -0.833 1.00 0.26 N ATOM 95 CA CYS A 6 -1.228 -3.921 -1.175 1.00 0.31 C ATOM 96 C CYS A 6 -0.797 -5.126 -1.992 1.00 0.35 C ATOM 97 O CYS A 6 -0.908 -6.260 -1.530 1.00 0.35 O ATOM 98 CB CYS A 6 -0.426 -3.832 0.112 1.00 0.29 C ATOM 99 SG CYS A 6 1.335 -3.501 -0.082 1.00 0.45 S ATOM 0 H CYS A 6 -2.797 -4.408 0.107 1.00 0.26 H new ATOM 0 HA CYS A 6 -1.059 -3.023 -1.769 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.858 -3.047 0.733 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.542 -4.769 0.656 1.00 0.29 H new ATOM 104 N ASP A 7 -0.291 -4.872 -3.188 1.00 0.49 N ATOM 105 CA ASP A 7 0.017 -5.931 -4.149 1.00 0.62 C ATOM 106 C ASP A 7 1.044 -6.929 -3.611 1.00 0.58 C ATOM 107 O ASP A 7 1.152 -8.047 -4.114 1.00 0.75 O ATOM 108 CB ASP A 7 0.519 -5.321 -5.459 1.00 0.84 C ATOM 109 CG ASP A 7 0.486 -6.315 -6.601 1.00 1.60 C ATOM 110 OD1 ASP A 7 -0.616 -6.746 -6.997 1.00 1.86 O ATOM 111 OD2 ASP A 7 1.572 -6.670 -7.109 1.00 2.46 O ATOM 0 H ASP A 7 -0.081 -3.932 -3.524 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.907 -6.482 -4.327 1.00 0.62 H new ATOM 0 HB2 ASP A 7 -0.094 -4.456 -5.714 1.00 0.84 H new ATOM 0 HB3 ASP A 7 1.538 -4.960 -5.323 1.00 0.84 H new ATOM 116 N TYR A 8 1.768 -6.548 -2.564 1.00 0.45 N ATOM 117 CA TYR A 8 2.792 -7.415 -1.998 1.00 0.53 C ATOM 118 C TYR A 8 2.237 -8.128 -0.786 1.00 0.55 C ATOM 119 O TYR A 8 2.679 -9.214 -0.418 1.00 0.74 O ATOM 120 CB TYR A 8 4.016 -6.613 -1.550 1.00 0.58 C ATOM 121 CG TYR A 8 4.684 -5.796 -2.628 1.00 0.56 C ATOM 122 CD1 TYR A 8 5.616 -6.374 -3.478 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.364 -4.456 -2.814 1.00 0.73 C ATOM 124 CE1 TYR A 8 6.216 -5.642 -4.482 1.00 0.90 C ATOM 125 CE2 TYR A 8 4.955 -3.718 -3.820 1.00 0.87 C ATOM 126 CZ TYR A 8 5.945 -4.272 -4.578 1.00 0.81 C ATOM 127 OH TYR A 8 6.472 -3.583 -5.656 1.00 1.01 O ATOM 0 H TYR A 8 1.665 -5.649 -2.093 1.00 0.45 H new ATOM 0 HA TYR A 8 3.088 -8.124 -2.771 1.00 0.53 H new ATOM 0 HB2 TYR A 8 3.716 -5.944 -0.744 1.00 0.58 H new ATOM 0 HB3 TYR A 8 4.750 -7.304 -1.134 1.00 0.58 H new ATOM 0 HD1 TYR A 8 5.876 -7.415 -3.352 1.00 0.82 H new ATOM 0 HD2 TYR A 8 3.643 -3.986 -2.162 1.00 0.73 H new ATOM 0 HE1 TYR A 8 6.885 -6.119 -5.183 1.00 0.90 H new ATOM 0 HE2 TYR A 8 4.634 -2.704 -4.007 1.00 0.87 H new ATOM 0 HH TYR A 8 6.208 -2.641 -5.603 1.00 1.01 H new ATOM 137 N CYS A 9 1.250 -7.502 -0.185 1.00 0.41 N ATOM 138 CA CYS A 9 0.813 -7.858 1.145 1.00 0.42 C ATOM 139 C CYS A 9 -0.531 -8.573 1.162 1.00 0.39 C ATOM 140 O CYS A 9 -0.727 -9.530 1.906 1.00 0.49 O ATOM 141 CB CYS A 9 0.709 -6.578 1.948 1.00 0.40 C ATOM 142 SG CYS A 9 2.270 -5.914 2.531 1.00 0.66 S ATOM 0 H CYS A 9 0.728 -6.732 -0.605 1.00 0.41 H new ATOM 0 HA CYS A 9 1.538 -8.553 1.569 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.217 -5.822 1.335 1.00 0.40 H new ATOM 0 HB3 CYS A 9 0.065 -6.759 2.809 1.00 0.40 H new ATOM 147 N GLY A 10 -1.455 -8.104 0.339 1.00 0.33 N ATOM 148 CA GLY A 10 -2.814 -8.596 0.399 1.00 0.39 C ATOM 149 C GLY A 10 -3.653 -7.802 1.385 1.00 0.32 C ATOM 150 O GLY A 10 -4.881 -7.914 1.404 1.00 0.53 O ATOM 0 H GLY A 10 -1.288 -7.390 -0.370 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -3.266 -8.540 -0.591 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.809 -9.647 0.688 1.00 0.39 H new ATOM 154 N ARG A 11 -2.981 -6.990 2.199 1.00 0.13 N ATOM 155 CA ARG A 11 -3.640 -6.150 3.182 1.00 0.18 C ATOM 156 C ARG A 11 -4.419 -5.044 2.489 1.00 0.20 C ATOM 157 O ARG A 11 -3.883 -4.343 1.630 1.00 0.22 O ATOM 158 CB ARG A 11 -2.605 -5.545 4.131 1.00 0.24 C ATOM 159 CG ARG A 11 -3.184 -4.514 5.082 1.00 0.42 C ATOM 160 CD ARG A 11 -4.074 -5.153 6.139 1.00 1.08 C ATOM 161 NE ARG A 11 -3.299 -5.832 7.174 1.00 1.64 N ATOM 162 CZ ARG A 11 -3.693 -6.946 7.793 1.00 2.46 C ATOM 163 NH1 ARG A 11 -4.797 -7.571 7.409 1.00 2.94 N ATOM 164 NH2 ARG A 11 -2.963 -7.452 8.779 1.00 3.19 N ATOM 0 H ARG A 11 -1.965 -6.900 2.191 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.335 -6.762 3.758 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.145 -6.345 4.711 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -1.813 -5.081 3.544 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -2.373 -3.973 5.569 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -3.760 -3.782 4.517 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -4.698 -4.386 6.598 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -4.746 -5.867 5.663 1.00 1.08 H new ATOM 0 HE ARG A 11 -2.400 -5.429 7.440 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -5.350 -7.201 6.636 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -5.093 -8.422 7.886 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -2.100 -6.989 9.064 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -3.265 -8.304 9.252 1.00 3.19 H new ATOM 178 N SER A 12 -5.674 -4.893 2.868 1.00 0.28 N ATOM 179 CA SER A 12 -6.541 -3.902 2.257 1.00 0.33 C ATOM 180 C SER A 12 -6.458 -2.567 2.994 1.00 0.28 C ATOM 181 O SER A 12 -6.911 -2.445 4.134 1.00 0.35 O ATOM 182 CB SER A 12 -7.978 -4.414 2.262 1.00 0.50 C ATOM 183 OG SER A 12 -8.067 -5.697 1.656 1.00 1.23 O ATOM 0 H SER A 12 -6.118 -5.447 3.600 1.00 0.28 H new ATOM 0 HA SER A 12 -6.212 -3.739 1.231 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.345 -4.466 3.287 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.619 -3.712 1.729 1.00 0.50 H new ATOM 0 HG SER A 12 -8.998 -6.003 1.674 1.00 1.23 H new ATOM 189 N PHE A 13 -5.863 -1.573 2.347 1.00 0.22 N ATOM 190 CA PHE A 13 -5.855 -0.218 2.880 1.00 0.21 C ATOM 191 C PHE A 13 -7.022 0.548 2.283 1.00 0.24 C ATOM 192 O PHE A 13 -7.281 0.465 1.083 1.00 0.36 O ATOM 193 CB PHE A 13 -4.537 0.497 2.568 1.00 0.24 C ATOM 194 CG PHE A 13 -3.303 -0.324 2.846 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.793 -0.458 4.131 1.00 0.42 C ATOM 196 CD2 PHE A 13 -2.646 -0.950 1.807 1.00 0.37 C ATOM 197 CE1 PHE A 13 -1.648 -1.206 4.361 1.00 0.47 C ATOM 198 CE2 PHE A 13 -1.510 -1.695 2.033 1.00 0.38 C ATOM 199 CZ PHE A 13 -1.005 -1.828 3.304 1.00 0.32 C ATOM 0 H PHE A 13 -5.381 -1.680 1.454 1.00 0.22 H new ATOM 0 HA PHE A 13 -5.952 -0.264 3.965 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.536 0.789 1.518 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.488 1.415 3.154 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.292 0.024 4.958 1.00 0.42 H new ATOM 0 HD2 PHE A 13 -3.028 -0.854 0.801 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.258 -1.303 5.364 1.00 0.47 H new ATOM 0 HE2 PHE A 13 -1.012 -2.178 1.205 1.00 0.38 H new ATOM 0 HZ PHE A 13 -0.114 -2.413 3.477 1.00 0.32 H new ATOM 209 N SER A 14 -7.735 1.277 3.115 1.00 0.26 N ATOM 210 CA SER A 14 -8.912 1.997 2.671 1.00 0.31 C ATOM 211 C SER A 14 -8.536 3.398 2.207 1.00 0.24 C ATOM 212 O SER A 14 -9.399 4.210 1.875 1.00 0.32 O ATOM 213 CB SER A 14 -9.934 2.060 3.803 1.00 0.48 C ATOM 214 OG SER A 14 -10.187 0.763 4.320 1.00 1.51 O ATOM 0 H SER A 14 -7.520 1.388 4.106 1.00 0.26 H new ATOM 0 HA SER A 14 -9.355 1.469 1.826 1.00 0.31 H new ATOM 0 HB2 SER A 14 -9.565 2.709 4.598 1.00 0.48 H new ATOM 0 HB3 SER A 14 -10.862 2.499 3.438 1.00 0.48 H new ATOM 0 HG SER A 14 -10.843 0.822 5.046 1.00 1.51 H new ATOM 220 N ASP A 15 -7.238 3.672 2.181 1.00 0.20 N ATOM 221 CA ASP A 15 -6.745 4.976 1.749 1.00 0.28 C ATOM 222 C ASP A 15 -5.766 4.817 0.597 1.00 0.23 C ATOM 223 O ASP A 15 -4.651 4.338 0.783 1.00 0.26 O ATOM 224 CB ASP A 15 -6.070 5.721 2.905 1.00 0.44 C ATOM 225 CG ASP A 15 -7.056 6.176 3.959 1.00 1.18 C ATOM 226 OD1 ASP A 15 -7.888 7.063 3.663 1.00 1.50 O ATOM 227 OD2 ASP A 15 -7.013 5.648 5.090 1.00 1.92 O ATOM 0 H ASP A 15 -6.509 3.012 2.453 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.601 5.562 1.414 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -5.326 5.071 3.365 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.538 6.587 2.512 1.00 0.44 H new ATOM 232 N PRO A 16 -6.181 5.228 -0.611 1.00 0.28 N ATOM 233 CA PRO A 16 -5.380 5.075 -1.833 1.00 0.33 C ATOM 234 C PRO A 16 -4.020 5.764 -1.747 1.00 0.30 C ATOM 235 O PRO A 16 -3.014 5.219 -2.191 1.00 0.36 O ATOM 236 CB PRO A 16 -6.241 5.733 -2.920 1.00 0.47 C ATOM 237 CG PRO A 16 -7.225 6.579 -2.187 1.00 0.50 C ATOM 238 CD PRO A 16 -7.469 5.886 -0.879 1.00 0.38 C ATOM 0 HA PRO A 16 -5.150 4.027 -2.025 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.631 6.334 -3.594 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.745 4.983 -3.530 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -6.835 7.585 -2.029 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.151 6.681 -2.753 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.734 6.591 -0.091 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.284 5.166 -0.949 1.00 0.38 H new ATOM 246 N THR A 17 -3.998 6.955 -1.169 1.00 0.30 N ATOM 247 CA THR A 17 -2.774 7.731 -1.046 1.00 0.36 C ATOM 248 C THR A 17 -1.852 7.111 -0.002 1.00 0.29 C ATOM 249 O THR A 17 -0.639 7.017 -0.196 1.00 0.29 O ATOM 250 CB THR A 17 -3.085 9.184 -0.639 1.00 0.51 C ATOM 251 OG1 THR A 17 -4.222 9.665 -1.373 1.00 1.12 O ATOM 252 CG2 THR A 17 -1.890 10.092 -0.891 1.00 1.12 C ATOM 0 H THR A 17 -4.822 7.408 -0.774 1.00 0.30 H new ATOM 0 HA THR A 17 -2.281 7.728 -2.018 1.00 0.36 H new ATOM 0 HB THR A 17 -3.307 9.197 0.428 1.00 0.51 H new ATOM 0 HG1 THR A 17 -4.415 10.589 -1.108 1.00 1.12 H new ATOM 0 HG21 THR A 17 -2.138 11.111 -0.595 1.00 1.12 H new ATOM 0 HG22 THR A 17 -1.038 9.742 -0.308 1.00 1.12 H new ATOM 0 HG23 THR A 17 -1.637 10.074 -1.951 1.00 1.12 H new ATOM 260 N SER A 18 -2.439 6.656 1.096 1.00 0.29 N ATOM 261 CA SER A 18 -1.665 6.100 2.192 1.00 0.30 C ATOM 262 C SER A 18 -1.166 4.712 1.830 1.00 0.26 C ATOM 263 O SER A 18 -0.033 4.348 2.145 1.00 0.33 O ATOM 264 CB SER A 18 -2.504 6.072 3.475 1.00 0.40 C ATOM 265 OG SER A 18 -1.722 5.749 4.611 1.00 1.17 O ATOM 0 H SER A 18 -3.447 6.662 1.250 1.00 0.29 H new ATOM 0 HA SER A 18 -0.797 6.734 2.372 1.00 0.30 H new ATOM 0 HB2 SER A 18 -2.974 7.044 3.623 1.00 0.40 H new ATOM 0 HB3 SER A 18 -3.307 5.343 3.368 1.00 0.40 H new ATOM 0 HG SER A 18 -2.291 5.742 5.409 1.00 1.17 H new ATOM 271 N LYS A 19 -2.003 3.957 1.137 1.00 0.22 N ATOM 272 CA LYS A 19 -1.607 2.672 0.596 1.00 0.24 C ATOM 273 C LYS A 19 -0.495 2.865 -0.431 1.00 0.22 C ATOM 274 O LYS A 19 0.285 1.952 -0.709 1.00 0.27 O ATOM 275 CB LYS A 19 -2.841 1.973 -0.013 1.00 0.28 C ATOM 276 CG LYS A 19 -2.545 0.990 -1.140 1.00 0.36 C ATOM 277 CD LYS A 19 -2.462 1.685 -2.489 1.00 0.77 C ATOM 278 CE LYS A 19 -2.023 0.725 -3.576 1.00 0.87 C ATOM 279 NZ LYS A 19 -1.794 1.423 -4.867 1.00 1.21 N ATOM 0 H LYS A 19 -2.969 4.217 0.936 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.215 2.033 1.388 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.366 1.442 0.781 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.522 2.737 -0.389 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.605 0.477 -0.937 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -3.324 0.228 -1.171 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.434 2.107 -2.744 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -1.760 2.517 -2.430 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -1.107 0.221 -3.268 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -2.782 -0.046 -3.709 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -1.446 0.743 -5.573 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -2.687 1.840 -5.199 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -1.088 2.175 -4.734 1.00 1.21 H new ATOM 293 N MET A 20 -0.395 4.080 -0.953 1.00 0.21 N ATOM 294 CA MET A 20 0.532 4.361 -2.040 1.00 0.24 C ATOM 295 C MET A 20 1.879 4.782 -1.477 1.00 0.19 C ATOM 296 O MET A 20 2.931 4.427 -2.006 1.00 0.21 O ATOM 297 CB MET A 20 -0.029 5.442 -2.960 1.00 0.33 C ATOM 298 CG MET A 20 0.593 5.425 -4.345 1.00 0.74 C ATOM 299 SD MET A 20 0.290 3.871 -5.212 1.00 1.56 S ATOM 300 CE MET A 20 1.172 4.161 -6.746 1.00 1.69 C ATOM 0 H MET A 20 -0.942 4.883 -0.643 1.00 0.21 H new ATOM 0 HA MET A 20 0.667 3.454 -2.629 1.00 0.24 H new ATOM 0 HB2 MET A 20 -1.107 5.310 -3.051 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.136 6.419 -2.506 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.190 6.251 -4.932 1.00 0.74 H new ATOM 0 HG3 MET A 20 1.667 5.588 -4.261 1.00 0.74 H new ATOM 0 HE1 MET A 20 1.078 3.287 -7.391 1.00 1.69 H new ATOM 0 HE2 MET A 20 0.750 5.031 -7.250 1.00 1.69 H new ATOM 0 HE3 MET A 20 2.225 4.342 -6.531 1.00 1.69 H new ATOM 310 N ARG A 21 1.840 5.537 -0.390 1.00 0.20 N ATOM 311 CA ARG A 21 3.049 5.865 0.351 1.00 0.23 C ATOM 312 C ARG A 21 3.574 4.621 1.044 1.00 0.17 C ATOM 313 O ARG A 21 4.780 4.419 1.159 1.00 0.19 O ATOM 314 CB ARG A 21 2.773 6.967 1.367 1.00 0.37 C ATOM 315 CG ARG A 21 2.479 8.312 0.728 1.00 1.22 C ATOM 316 CD ARG A 21 2.206 9.369 1.778 1.00 1.67 C ATOM 317 NE ARG A 21 3.292 9.465 2.753 1.00 2.44 N ATOM 318 CZ ARG A 21 3.219 10.180 3.874 1.00 3.16 C ATOM 319 NH1 ARG A 21 2.148 10.931 4.124 1.00 3.33 N ATOM 320 NH2 ARG A 21 4.226 10.160 4.738 1.00 4.15 N ATOM 0 H ARG A 21 0.985 5.934 -0.001 1.00 0.20 H new ATOM 0 HA ARG A 21 3.804 6.230 -0.345 1.00 0.23 H new ATOM 0 HB2 ARG A 21 1.927 6.675 1.989 1.00 0.37 H new ATOM 0 HB3 ARG A 21 3.634 7.067 2.028 1.00 0.37 H new ATOM 0 HG2 ARG A 21 3.325 8.618 0.112 1.00 1.22 H new ATOM 0 HG3 ARG A 21 1.618 8.223 0.066 1.00 1.22 H new ATOM 0 HD2 ARG A 21 2.068 10.335 1.293 1.00 1.67 H new ATOM 0 HD3 ARG A 21 1.275 9.136 2.294 1.00 1.67 H new ATOM 0 HE ARG A 21 4.155 8.955 2.563 1.00 2.44 H new ATOM 0 HH11 ARG A 21 1.378 10.960 3.455 1.00 3.33 H new ATOM 0 HH12 ARG A 21 2.097 11.477 4.984 1.00 3.33 H new ATOM 0 HH21 ARG A 21 5.054 9.598 4.543 1.00 4.15 H new ATOM 0 HH22 ARG A 21 4.172 10.707 5.597 1.00 4.15 H new ATOM 334 N HIS A 22 2.649 3.783 1.489 1.00 0.17 N ATOM 335 CA HIS A 22 2.990 2.477 2.029 1.00 0.18 C ATOM 336 C HIS A 22 3.697 1.647 0.962 1.00 0.17 C ATOM 337 O HIS A 22 4.703 0.997 1.234 1.00 0.21 O ATOM 338 CB HIS A 22 1.722 1.769 2.518 1.00 0.25 C ATOM 339 CG HIS A 22 1.932 0.349 2.946 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.189 -0.036 4.243 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.908 -0.791 2.214 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.311 -1.365 4.261 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.146 -1.877 3.050 1.00 0.36 N ATOM 0 H HIS A 22 1.650 3.987 1.486 1.00 0.17 H new ATOM 0 HA HIS A 22 3.665 2.598 2.876 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.307 2.330 3.355 1.00 0.25 H new ATOM 0 HB3 HIS A 22 0.979 1.789 1.721 1.00 0.25 H new ATOM 0 HD1 HIS A 22 2.272 0.585 5.048 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.732 -0.848 1.150 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.517 -1.947 5.147 1.00 0.43 H new ATOM 351 N LEU A 23 3.166 1.686 -0.255 1.00 0.20 N ATOM 352 CA LEU A 23 3.760 0.971 -1.377 1.00 0.26 C ATOM 353 C LEU A 23 5.157 1.517 -1.674 1.00 0.29 C ATOM 354 O LEU A 23 6.070 0.770 -2.026 1.00 0.40 O ATOM 355 CB LEU A 23 2.878 1.114 -2.615 1.00 0.33 C ATOM 356 CG LEU A 23 2.885 -0.088 -3.556 1.00 0.47 C ATOM 357 CD1 LEU A 23 2.159 -1.256 -2.914 1.00 1.28 C ATOM 358 CD2 LEU A 23 2.246 0.269 -4.885 1.00 1.47 C ATOM 0 H LEU A 23 2.322 2.208 -0.490 1.00 0.20 H new ATOM 0 HA LEU A 23 3.840 -0.084 -1.114 1.00 0.26 H new ATOM 0 HB2 LEU A 23 1.853 1.298 -2.293 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.200 1.994 -3.172 1.00 0.33 H new ATOM 0 HG LEU A 23 3.919 -0.378 -3.743 1.00 0.47 H new ATOM 0 HD11 LEU A 23 2.169 -2.109 -3.593 1.00 1.28 H new ATOM 0 HD12 LEU A 23 2.658 -1.527 -1.983 1.00 1.28 H new ATOM 0 HD13 LEU A 23 1.128 -0.972 -2.704 1.00 1.28 H new ATOM 0 HD21 LEU A 23 2.261 -0.601 -5.541 1.00 1.47 H new ATOM 0 HD22 LEU A 23 1.215 0.582 -4.721 1.00 1.47 H new ATOM 0 HD23 LEU A 23 2.802 1.083 -5.349 1.00 1.47 H new ATOM 370 N GLU A 24 5.300 2.829 -1.523 1.00 0.28 N ATOM 371 CA GLU A 24 6.575 3.506 -1.688 1.00 0.39 C ATOM 372 C GLU A 24 7.570 3.036 -0.626 1.00 0.37 C ATOM 373 O GLU A 24 8.755 2.858 -0.896 1.00 0.45 O ATOM 374 CB GLU A 24 6.347 5.014 -1.574 1.00 0.54 C ATOM 375 CG GLU A 24 7.594 5.858 -1.736 1.00 1.05 C ATOM 376 CD GLU A 24 8.159 5.809 -3.139 1.00 1.60 C ATOM 377 OE1 GLU A 24 7.551 6.406 -4.049 1.00 2.46 O ATOM 378 OE2 GLU A 24 9.206 5.155 -3.339 1.00 1.84 O ATOM 0 H GLU A 24 4.530 3.453 -1.282 1.00 0.28 H new ATOM 0 HA GLU A 24 6.992 3.270 -2.667 1.00 0.39 H new ATOM 0 HB2 GLU A 24 5.620 5.316 -2.328 1.00 0.54 H new ATOM 0 HB3 GLU A 24 5.904 5.228 -0.601 1.00 0.54 H new ATOM 0 HG2 GLU A 24 7.363 6.892 -1.478 1.00 1.05 H new ATOM 0 HG3 GLU A 24 8.352 5.516 -1.032 1.00 1.05 H new ATOM 385 N THR A 25 7.065 2.804 0.579 1.00 0.40 N ATOM 386 CA THR A 25 7.902 2.386 1.692 1.00 0.49 C ATOM 387 C THR A 25 8.236 0.892 1.592 1.00 0.46 C ATOM 388 O THR A 25 8.944 0.341 2.435 1.00 0.67 O ATOM 389 CB THR A 25 7.209 2.677 3.045 1.00 0.70 C ATOM 390 OG1 THR A 25 6.627 3.987 3.030 1.00 1.15 O ATOM 391 CG2 THR A 25 8.199 2.593 4.200 1.00 1.30 C ATOM 0 H THR A 25 6.076 2.899 0.809 1.00 0.40 H new ATOM 0 HA THR A 25 8.828 2.959 1.642 1.00 0.49 H new ATOM 0 HB THR A 25 6.433 1.925 3.187 1.00 0.70 H new ATOM 0 HG1 THR A 25 5.758 3.954 2.579 1.00 1.15 H new ATOM 0 HG21 THR A 25 7.683 2.802 5.137 1.00 1.30 H new ATOM 0 HG22 THR A 25 8.630 1.592 4.238 1.00 1.30 H new ATOM 0 HG23 THR A 25 8.994 3.324 4.052 1.00 1.30 H new ATOM 399 N HIS A 26 7.742 0.234 0.546 1.00 0.43 N ATOM 400 CA HIS A 26 7.973 -1.196 0.390 1.00 0.55 C ATOM 401 C HIS A 26 9.365 -1.495 -0.157 1.00 0.73 C ATOM 402 O HIS A 26 9.766 -2.654 -0.232 1.00 0.98 O ATOM 403 CB HIS A 26 6.888 -1.858 -0.469 1.00 0.96 C ATOM 404 CG HIS A 26 5.907 -2.619 0.364 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.101 -3.927 0.768 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.753 -2.216 0.955 1.00 0.56 C ATOM 407 CE1 HIS A 26 5.083 -4.252 1.580 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.270 -3.264 1.728 1.00 0.59 N ATOM 0 H HIS A 26 7.187 0.662 -0.195 1.00 0.43 H new ATOM 0 HA HIS A 26 7.915 -1.631 1.388 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.362 -1.094 -1.043 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.354 -2.532 -1.188 1.00 0.96 H new ATOM 0 HD1 HIS A 26 6.876 -4.534 0.498 1.00 0.70 H new ATOM 0 HD2 HIS A 26 4.290 -1.247 0.843 1.00 0.56 H new ATOM 0 HE1 HIS A 26 4.961 -5.217 2.049 1.00 0.57 H new ATOM 416 N ASP A 27 10.109 -0.456 -0.528 1.00 0.95 N ATOM 417 CA ASP A 27 11.526 -0.630 -0.830 1.00 1.42 C ATOM 418 C ASP A 27 12.235 -1.117 0.416 1.00 1.74 C ATOM 419 O ASP A 27 12.943 -2.125 0.402 1.00 2.40 O ATOM 420 CB ASP A 27 12.190 0.677 -1.283 1.00 2.12 C ATOM 421 CG ASP A 27 11.918 1.029 -2.726 1.00 2.56 C ATOM 422 OD1 ASP A 27 12.397 0.301 -3.624 1.00 2.80 O ATOM 423 OD2 ASP A 27 11.265 2.063 -2.972 1.00 3.02 O ATOM 0 H ASP A 27 9.762 0.498 -0.625 1.00 0.95 H new ATOM 0 HA ASP A 27 11.604 -1.350 -1.645 1.00 1.42 H new ATOM 0 HB2 ASP A 27 11.840 1.491 -0.648 1.00 2.12 H new ATOM 0 HB3 ASP A 27 13.267 0.597 -1.135 1.00 2.12 H new ATOM 428 N THR A 28 12.007 -0.402 1.505 1.00 2.20 N ATOM 429 CA THR A 28 12.645 -0.704 2.769 1.00 3.03 C ATOM 430 C THR A 28 11.623 -1.266 3.760 1.00 3.69 C ATOM 431 O THR A 28 11.643 -0.944 4.946 1.00 4.41 O ATOM 432 CB THR A 28 13.303 0.561 3.354 1.00 3.81 C ATOM 433 OG1 THR A 28 13.787 1.388 2.284 1.00 4.21 O ATOM 434 CG2 THR A 28 14.458 0.196 4.276 1.00 4.36 C ATOM 0 H THR A 28 11.377 0.400 1.535 1.00 2.20 H new ATOM 0 HA THR A 28 13.417 -1.454 2.595 1.00 3.03 H new ATOM 0 HB THR A 28 12.556 1.103 3.934 1.00 3.81 H new ATOM 0 HG1 THR A 28 14.204 2.193 2.656 1.00 4.21 H new ATOM 0 HG21 THR A 28 14.906 1.106 4.676 1.00 4.36 H new ATOM 0 HG22 THR A 28 14.088 -0.418 5.097 1.00 4.36 H new ATOM 0 HG23 THR A 28 15.208 -0.362 3.716 1.00 4.36 H new ATOM 442 N ASP A 29 10.717 -2.095 3.255 1.00 3.99 N ATOM 443 CA ASP A 29 9.717 -2.740 4.100 1.00 5.06 C ATOM 444 C ASP A 29 10.314 -3.978 4.748 1.00 5.80 C ATOM 445 O ASP A 29 10.382 -4.085 5.972 1.00 6.77 O ATOM 446 CB ASP A 29 8.485 -3.120 3.278 1.00 5.65 C ATOM 447 CG ASP A 29 7.380 -3.725 4.125 1.00 6.63 C ATOM 448 OD1 ASP A 29 6.604 -2.959 4.736 1.00 6.90 O ATOM 449 OD2 ASP A 29 7.271 -4.965 4.173 1.00 7.36 O ATOM 0 H ASP A 29 10.654 -2.337 2.266 1.00 3.99 H new ATOM 0 HA ASP A 29 9.410 -2.040 4.877 1.00 5.06 H new ATOM 0 HB2 ASP A 29 8.104 -2.234 2.770 1.00 5.65 H new ATOM 0 HB3 ASP A 29 8.775 -3.831 2.504 1.00 5.65 H new ATOM 454 N LYS A 30 10.748 -4.909 3.914 1.00 5.65 N ATOM 455 CA LYS A 30 11.444 -6.091 4.378 1.00 6.65 C ATOM 456 C LYS A 30 12.515 -6.487 3.371 1.00 6.77 C ATOM 457 O LYS A 30 13.707 -6.480 3.742 1.00 7.10 O ATOM 458 CB LYS A 30 10.468 -7.251 4.634 1.00 7.27 C ATOM 459 CG LYS A 30 9.660 -7.684 3.419 1.00 7.84 C ATOM 460 CD LYS A 30 8.756 -8.858 3.752 1.00 8.60 C ATOM 461 CE LYS A 30 7.993 -9.345 2.533 1.00 9.13 C ATOM 462 NZ LYS A 30 7.025 -10.418 2.886 1.00 9.31 N ATOM 0 H LYS A 30 10.627 -4.864 2.902 1.00 5.65 H new ATOM 0 HA LYS A 30 11.924 -5.860 5.329 1.00 6.65 H new ATOM 0 HB2 LYS A 30 11.032 -8.108 5.002 1.00 7.27 H new ATOM 0 HB3 LYS A 30 9.779 -6.959 5.426 1.00 7.27 H new ATOM 0 HG2 LYS A 30 9.059 -6.848 3.062 1.00 7.84 H new ATOM 0 HG3 LYS A 30 10.335 -7.960 2.609 1.00 7.84 H new ATOM 0 HD2 LYS A 30 9.354 -9.674 4.156 1.00 8.60 H new ATOM 0 HD3 LYS A 30 8.050 -8.565 4.529 1.00 8.60 H new ATOM 0 HE2 LYS A 30 7.461 -8.509 2.078 1.00 9.13 H new ATOM 0 HE3 LYS A 30 8.696 -9.719 1.788 1.00 9.13 H new ATOM 0 HZ1 LYS A 30 6.522 -10.727 2.030 1.00 9.31 H new ATOM 0 HZ2 LYS A 30 7.536 -11.225 3.297 1.00 9.31 H new ATOM 0 HZ3 LYS A 30 6.340 -10.053 3.578 1.00 9.31 H new TER 476 LYS A 30 HETATM 477 ZN ZN A 201 2.345 -3.678 1.985 1.00 0.47 ZN