USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 169 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 Set 1.1: A 6 CYS SG : rot -136:sc= -0.746 USER MOD Set 1.2: A 9 CYS SG : rot 180:sc= 0.208 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.192 K(o=-0.15,f=-8.5!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= 0.583 K(o=-0.15,f=-11!) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.0791 X(o=-1.2,f=-1.6) USER MOD Set 2.2: A 12 SER OG : rot 180:sc= -1.28 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 30:sc= 0 USER MOD Single : A 14 SER OG : rot -30:sc= 0.695 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0583 USER MOD Single : A 18 SER OG : rot 170:sc= -3.66! USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 61:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 56 N TYR A 4 -8.208 -0.920 -0.784 1.00 0.41 N ATOM 57 CA TYR A 4 -7.343 -1.346 -1.870 1.00 0.44 C ATOM 58 C TYR A 4 -6.151 -2.112 -1.312 1.00 0.41 C ATOM 59 O TYR A 4 -5.475 -1.641 -0.398 1.00 0.53 O ATOM 60 CB TYR A 4 -6.878 -0.127 -2.662 1.00 0.59 C ATOM 61 CG TYR A 4 -8.018 0.717 -3.188 1.00 0.64 C ATOM 62 CD1 TYR A 4 -8.674 0.381 -4.364 1.00 0.96 C ATOM 63 CD2 TYR A 4 -8.439 1.851 -2.504 1.00 0.59 C ATOM 64 CE1 TYR A 4 -9.719 1.149 -4.844 1.00 1.06 C ATOM 65 CE2 TYR A 4 -9.483 2.623 -2.976 1.00 0.69 C ATOM 66 CZ TYR A 4 -10.117 2.270 -4.146 1.00 0.86 C ATOM 67 OH TYR A 4 -11.155 3.041 -4.621 1.00 1.00 O ATOM 0 HA TYR A 4 -7.895 -2.007 -2.538 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -6.242 0.489 -2.026 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -6.265 -0.459 -3.500 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -8.363 -0.495 -4.914 1.00 0.96 H new ATOM 0 HD2 TYR A 4 -7.942 2.134 -1.588 1.00 0.59 H new ATOM 0 HE1 TYR A 4 -10.220 0.873 -5.760 1.00 1.06 H new ATOM 0 HE2 TYR A 4 -9.800 3.499 -2.430 1.00 0.69 H new ATOM 0 HH TYR A 4 -11.310 3.792 -4.011 1.00 1.00 H new ATOM 77 N GLN A 5 -5.895 -3.286 -1.862 1.00 0.35 N ATOM 78 CA GLN A 5 -4.923 -4.204 -1.286 1.00 0.35 C ATOM 79 C GLN A 5 -3.501 -3.889 -1.735 1.00 0.33 C ATOM 80 O GLN A 5 -3.277 -3.406 -2.846 1.00 0.47 O ATOM 81 CB GLN A 5 -5.280 -5.640 -1.657 1.00 0.46 C ATOM 82 CG GLN A 5 -6.700 -6.013 -1.277 1.00 1.38 C ATOM 83 CD GLN A 5 -6.962 -7.497 -1.361 1.00 1.75 C ATOM 84 OE1 GLN A 5 -6.370 -8.209 -2.178 1.00 2.31 O ATOM 85 NE2 GLN A 5 -7.852 -7.973 -0.511 1.00 2.27 N ATOM 0 H GLN A 5 -6.347 -3.629 -2.710 1.00 0.35 H new ATOM 0 HA GLN A 5 -4.959 -4.083 -0.203 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -5.149 -5.776 -2.731 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -4.587 -6.321 -1.163 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -6.900 -5.671 -0.262 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -7.395 -5.489 -1.933 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -8.316 -7.346 0.146 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -8.076 -8.968 -0.511 1.00 2.27 H new ATOM 94 N CYS A 6 -2.542 -4.164 -0.856 1.00 0.26 N ATOM 95 CA CYS A 6 -1.142 -3.993 -1.172 1.00 0.31 C ATOM 96 C CYS A 6 -0.678 -5.213 -1.953 1.00 0.35 C ATOM 97 O CYS A 6 -0.794 -6.332 -1.462 1.00 0.35 O ATOM 98 CB CYS A 6 -0.371 -3.868 0.134 1.00 0.29 C ATOM 99 SG CYS A 6 1.377 -3.446 -0.006 1.00 0.45 S ATOM 0 H CYS A 6 -2.719 -4.509 0.087 1.00 0.26 H new ATOM 0 HA CYS A 6 -0.975 -3.099 -1.773 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.858 -3.110 0.747 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.453 -4.813 0.671 1.00 0.29 H new ATOM 0 HG CYS A 6 2.070 -4.196 0.798 1.00 0.45 H new ATOM 104 N ASP A 7 -0.146 -5.002 -3.150 1.00 0.49 N ATOM 105 CA ASP A 7 0.158 -6.101 -4.071 1.00 0.62 C ATOM 106 C ASP A 7 1.237 -7.048 -3.529 1.00 0.58 C ATOM 107 O ASP A 7 1.468 -8.121 -4.084 1.00 0.75 O ATOM 108 CB ASP A 7 0.590 -5.539 -5.426 1.00 0.84 C ATOM 109 CG ASP A 7 0.704 -6.613 -6.487 1.00 1.60 C ATOM 110 OD1 ASP A 7 -0.344 -7.121 -6.943 1.00 1.86 O ATOM 111 OD2 ASP A 7 1.845 -6.948 -6.875 1.00 2.46 O ATOM 0 H ASP A 7 0.087 -4.077 -3.511 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.754 -6.687 -4.183 1.00 0.62 H new ATOM 0 HB2 ASP A 7 -0.129 -4.787 -5.750 1.00 0.84 H new ATOM 0 HB3 ASP A 7 1.551 -5.036 -5.318 1.00 0.84 H new ATOM 116 N TYR A 8 1.884 -6.668 -2.433 1.00 0.45 N ATOM 117 CA TYR A 8 2.924 -7.508 -1.851 1.00 0.53 C ATOM 118 C TYR A 8 2.399 -8.142 -0.580 1.00 0.55 C ATOM 119 O TYR A 8 2.956 -9.109 -0.070 1.00 0.74 O ATOM 120 CB TYR A 8 4.175 -6.693 -1.502 1.00 0.58 C ATOM 121 CG TYR A 8 4.446 -5.531 -2.425 1.00 0.56 C ATOM 122 CD1 TYR A 8 5.172 -5.693 -3.596 1.00 0.82 C ATOM 123 CD2 TYR A 8 3.982 -4.264 -2.109 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.422 -4.619 -4.428 1.00 0.90 C ATOM 125 CE2 TYR A 8 4.226 -3.189 -2.933 1.00 0.87 C ATOM 126 CZ TYR A 8 4.945 -3.370 -4.091 1.00 0.81 C ATOM 127 OH TYR A 8 5.185 -2.300 -4.920 1.00 1.01 O ATOM 0 H TYR A 8 1.710 -5.795 -1.935 1.00 0.45 H new ATOM 0 HA TYR A 8 3.193 -8.267 -2.586 1.00 0.53 H new ATOM 0 HB2 TYR A 8 4.074 -6.316 -0.484 1.00 0.58 H new ATOM 0 HB3 TYR A 8 5.039 -7.357 -1.512 1.00 0.58 H new ATOM 0 HD1 TYR A 8 5.546 -6.671 -3.860 1.00 0.82 H new ATOM 0 HD2 TYR A 8 3.419 -4.117 -1.199 1.00 0.73 H new ATOM 0 HE1 TYR A 8 5.988 -4.757 -5.337 1.00 0.90 H new ATOM 0 HE2 TYR A 8 3.855 -2.209 -2.672 1.00 0.87 H new ATOM 0 HH TYR A 8 5.250 -2.612 -5.847 1.00 1.01 H new ATOM 137 N CYS A 9 1.320 -7.574 -0.070 1.00 0.41 N ATOM 138 CA CYS A 9 0.854 -7.907 1.258 1.00 0.42 C ATOM 139 C CYS A 9 -0.516 -8.586 1.275 1.00 0.39 C ATOM 140 O CYS A 9 -0.745 -9.517 2.043 1.00 0.49 O ATOM 141 CB CYS A 9 0.801 -6.619 2.045 1.00 0.40 C ATOM 142 SG CYS A 9 2.408 -5.940 2.475 1.00 0.66 S ATOM 0 H CYS A 9 0.753 -6.881 -0.558 1.00 0.41 H new ATOM 0 HA CYS A 9 1.543 -8.630 1.695 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.251 -5.877 1.466 1.00 0.40 H new ATOM 0 HB3 CYS A 9 0.237 -6.791 2.962 1.00 0.40 H new ATOM 0 HG CYS A 9 2.248 -4.837 3.145 1.00 0.66 H new ATOM 147 N GLY A 10 -1.426 -8.112 0.437 1.00 0.33 N ATOM 148 CA GLY A 10 -2.788 -8.613 0.466 1.00 0.39 C ATOM 149 C GLY A 10 -3.660 -7.819 1.423 1.00 0.32 C ATOM 150 O GLY A 10 -4.887 -7.929 1.397 1.00 0.53 O ATOM 0 H GLY A 10 -1.248 -7.391 -0.262 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -3.214 -8.568 -0.536 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.783 -9.662 0.763 1.00 0.39 H new ATOM 154 N ARG A 11 -3.018 -7.005 2.263 1.00 0.13 N ATOM 155 CA ARG A 11 -3.726 -6.151 3.202 1.00 0.18 C ATOM 156 C ARG A 11 -4.452 -5.046 2.452 1.00 0.20 C ATOM 157 O ARG A 11 -3.896 -4.444 1.533 1.00 0.22 O ATOM 158 CB ARG A 11 -2.756 -5.542 4.219 1.00 0.24 C ATOM 159 CG ARG A 11 -3.405 -4.481 5.086 1.00 0.42 C ATOM 160 CD ARG A 11 -2.453 -3.918 6.128 1.00 1.08 C ATOM 161 NE ARG A 11 -3.066 -2.809 6.862 1.00 1.64 N ATOM 162 CZ ARG A 11 -2.609 -2.321 8.015 1.00 2.46 C ATOM 163 NH1 ARG A 11 -1.510 -2.815 8.574 1.00 2.94 N ATOM 164 NH2 ARG A 11 -3.248 -1.316 8.598 1.00 3.19 N ATOM 0 H ARG A 11 -2.002 -6.923 2.307 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.453 -6.759 3.740 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.360 -6.333 4.856 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -1.909 -5.105 3.690 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -3.766 -3.670 4.453 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.275 -4.907 5.586 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -2.167 -4.705 6.826 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -1.540 -3.575 5.642 1.00 1.08 H new ATOM 0 HE ARG A 11 -3.901 -2.380 6.463 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -1.005 -3.577 8.121 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -1.171 -2.433 9.457 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -4.083 -0.922 8.164 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -2.905 -0.937 9.481 1.00 3.19 H new ATOM 178 N SER A 12 -5.684 -4.781 2.853 1.00 0.28 N ATOM 179 CA SER A 12 -6.523 -3.819 2.162 1.00 0.33 C ATOM 180 C SER A 12 -6.500 -2.456 2.867 1.00 0.28 C ATOM 181 O SER A 12 -6.996 -2.317 3.985 1.00 0.35 O ATOM 182 CB SER A 12 -7.952 -4.363 2.088 1.00 0.50 C ATOM 183 OG SER A 12 -7.958 -5.707 1.635 1.00 1.23 O ATOM 0 H SER A 12 -6.127 -5.222 3.659 1.00 0.28 H new ATOM 0 HA SER A 12 -6.136 -3.671 1.154 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.419 -4.304 3.071 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.546 -3.745 1.415 1.00 0.50 H new ATOM 0 HG SER A 12 -8.881 -6.035 1.597 1.00 1.23 H new ATOM 189 N PHE A 13 -5.912 -1.460 2.211 1.00 0.22 N ATOM 190 CA PHE A 13 -5.876 -0.100 2.734 1.00 0.21 C ATOM 191 C PHE A 13 -7.016 0.702 2.132 1.00 0.24 C ATOM 192 O PHE A 13 -7.130 0.815 0.913 1.00 0.36 O ATOM 193 CB PHE A 13 -4.543 0.581 2.396 1.00 0.24 C ATOM 194 CG PHE A 13 -3.323 -0.203 2.798 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.763 -0.030 4.052 1.00 0.42 C ATOM 196 CD2 PHE A 13 -2.749 -1.127 1.933 1.00 0.37 C ATOM 197 CE1 PHE A 13 -1.659 -0.759 4.438 1.00 0.47 C ATOM 198 CE2 PHE A 13 -1.638 -1.858 2.317 1.00 0.38 C ATOM 199 CZ PHE A 13 -1.043 -1.632 3.504 1.00 0.32 C ATOM 0 H PHE A 13 -5.450 -1.572 1.308 1.00 0.22 H new ATOM 0 HA PHE A 13 -5.979 -0.143 3.818 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.505 0.764 1.322 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.512 1.554 2.886 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.196 0.685 4.736 1.00 0.42 H new ATOM 0 HD2 PHE A 13 -3.174 -1.276 0.951 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.267 -0.667 5.440 1.00 0.47 H new ATOM 0 HE2 PHE A 13 -1.244 -2.618 1.658 1.00 0.38 H new ATOM 0 HZ PHE A 13 -0.105 -2.111 3.743 1.00 0.32 H new ATOM 209 N SER A 14 -7.849 1.274 2.982 1.00 0.26 N ATOM 210 CA SER A 14 -9.019 2.009 2.524 1.00 0.31 C ATOM 211 C SER A 14 -8.629 3.419 2.092 1.00 0.24 C ATOM 212 O SER A 14 -9.489 4.261 1.827 1.00 0.32 O ATOM 213 CB SER A 14 -10.080 2.056 3.630 1.00 0.48 C ATOM 214 OG SER A 14 -11.268 2.685 3.179 1.00 1.51 O ATOM 0 H SER A 14 -7.739 1.245 3.996 1.00 0.26 H new ATOM 0 HA SER A 14 -9.440 1.493 1.661 1.00 0.31 H new ATOM 0 HB2 SER A 14 -10.306 1.043 3.963 1.00 0.48 H new ATOM 0 HB3 SER A 14 -9.686 2.594 4.492 1.00 0.48 H new ATOM 0 HG SER A 14 -11.047 3.348 2.492 1.00 1.51 H new ATOM 220 N ASP A 15 -7.329 3.665 1.998 1.00 0.20 N ATOM 221 CA ASP A 15 -6.832 4.983 1.641 1.00 0.28 C ATOM 222 C ASP A 15 -5.806 4.855 0.528 1.00 0.23 C ATOM 223 O ASP A 15 -4.709 4.339 0.744 1.00 0.26 O ATOM 224 CB ASP A 15 -6.192 5.681 2.847 1.00 0.44 C ATOM 225 CG ASP A 15 -7.064 5.660 4.085 1.00 1.18 C ATOM 226 OD1 ASP A 15 -7.938 6.542 4.213 1.00 1.50 O ATOM 227 OD2 ASP A 15 -6.889 4.758 4.933 1.00 1.92 O ATOM 0 H ASP A 15 -6.602 2.969 2.164 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.676 5.585 1.304 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -5.240 5.200 3.073 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.972 6.716 2.584 1.00 0.44 H new ATOM 232 N PRO A 16 -6.158 5.310 -0.682 1.00 0.28 N ATOM 233 CA PRO A 16 -5.260 5.257 -1.842 1.00 0.33 C ATOM 234 C PRO A 16 -3.968 6.028 -1.600 1.00 0.30 C ATOM 235 O PRO A 16 -2.909 5.648 -2.085 1.00 0.36 O ATOM 236 CB PRO A 16 -6.071 5.915 -2.963 1.00 0.47 C ATOM 237 CG PRO A 16 -7.490 5.825 -2.519 1.00 0.50 C ATOM 238 CD PRO A 16 -7.461 5.900 -1.020 1.00 0.38 C ATOM 0 HA PRO A 16 -4.952 4.237 -2.070 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.769 6.952 -3.112 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -5.921 5.400 -3.912 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -8.082 6.638 -2.939 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -7.945 4.893 -2.854 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.542 6.928 -0.666 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.284 5.343 -0.572 1.00 0.38 H new ATOM 246 N THR A 17 -4.071 7.100 -0.827 1.00 0.30 N ATOM 247 CA THR A 17 -2.931 7.942 -0.514 1.00 0.36 C ATOM 248 C THR A 17 -1.949 7.242 0.422 1.00 0.29 C ATOM 249 O THR A 17 -0.733 7.299 0.217 1.00 0.29 O ATOM 250 CB THR A 17 -3.400 9.263 0.120 1.00 0.51 C ATOM 251 OG1 THR A 17 -4.511 9.013 0.995 1.00 1.12 O ATOM 252 CG2 THR A 17 -3.803 10.265 -0.948 1.00 1.12 C ATOM 0 H THR A 17 -4.946 7.408 -0.402 1.00 0.30 H new ATOM 0 HA THR A 17 -2.414 8.150 -1.451 1.00 0.36 H new ATOM 0 HB THR A 17 -2.572 9.684 0.691 1.00 0.51 H new ATOM 0 HG1 THR A 17 -4.806 9.856 1.398 1.00 1.12 H new ATOM 0 HG21 THR A 17 -4.131 11.190 -0.474 1.00 1.12 H new ATOM 0 HG22 THR A 17 -2.950 10.471 -1.594 1.00 1.12 H new ATOM 0 HG23 THR A 17 -4.618 9.854 -1.543 1.00 1.12 H new ATOM 260 N SER A 18 -2.466 6.565 1.442 1.00 0.29 N ATOM 261 CA SER A 18 -1.601 5.903 2.402 1.00 0.30 C ATOM 262 C SER A 18 -1.059 4.617 1.823 1.00 0.26 C ATOM 263 O SER A 18 0.105 4.296 2.019 1.00 0.33 O ATOM 264 CB SER A 18 -2.329 5.638 3.720 1.00 0.40 C ATOM 265 OG SER A 18 -3.452 4.803 3.520 1.00 1.17 O ATOM 0 H SER A 18 -3.465 6.463 1.621 1.00 0.29 H new ATOM 0 HA SER A 18 -0.765 6.569 2.616 1.00 0.30 H new ATOM 0 HB2 SER A 18 -1.646 5.171 4.429 1.00 0.40 H new ATOM 0 HB3 SER A 18 -2.648 6.583 4.160 1.00 0.40 H new ATOM 0 HG SER A 18 -3.806 4.517 4.388 1.00 1.17 H new ATOM 271 N LYS A 19 -1.891 3.904 1.080 1.00 0.22 N ATOM 272 CA LYS A 19 -1.454 2.734 0.368 1.00 0.24 C ATOM 273 C LYS A 19 -0.413 3.120 -0.684 1.00 0.22 C ATOM 274 O LYS A 19 0.376 2.289 -1.131 1.00 0.27 O ATOM 275 CB LYS A 19 -2.678 2.061 -0.254 1.00 0.28 C ATOM 276 CG LYS A 19 -2.396 1.301 -1.525 1.00 0.36 C ATOM 277 CD LYS A 19 -3.657 0.692 -2.080 1.00 0.77 C ATOM 278 CE LYS A 19 -3.361 -0.094 -3.331 1.00 0.87 C ATOM 279 NZ LYS A 19 -3.166 0.782 -4.519 1.00 1.21 N ATOM 0 H LYS A 19 -2.879 4.125 0.960 1.00 0.22 H new ATOM 0 HA LYS A 19 -0.975 2.027 1.045 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.110 1.376 0.476 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.430 2.823 -0.460 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.956 1.971 -2.264 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -1.664 0.517 -1.330 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -4.111 0.040 -1.334 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -4.380 1.477 -2.300 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -2.465 -0.695 -3.176 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -4.180 -0.786 -3.524 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -2.965 0.195 -5.354 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -4.029 1.338 -4.686 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -2.367 1.426 -4.348 1.00 1.21 H new ATOM 293 N MET A 20 -0.382 4.402 -1.031 1.00 0.21 N ATOM 294 CA MET A 20 0.523 4.882 -2.063 1.00 0.24 C ATOM 295 C MET A 20 1.906 5.079 -1.472 1.00 0.19 C ATOM 296 O MET A 20 2.884 4.514 -1.954 1.00 0.21 O ATOM 297 CB MET A 20 0.010 6.190 -2.666 1.00 0.33 C ATOM 298 CG MET A 20 0.771 6.622 -3.908 1.00 0.74 C ATOM 299 SD MET A 20 0.692 5.392 -5.225 1.00 1.56 S ATOM 300 CE MET A 20 1.750 6.152 -6.456 1.00 1.69 C ATOM 0 H MET A 20 -0.971 5.123 -0.614 1.00 0.21 H new ATOM 0 HA MET A 20 0.575 4.141 -2.860 1.00 0.24 H new ATOM 0 HB2 MET A 20 -1.045 6.077 -2.916 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.077 6.978 -1.916 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.363 7.566 -4.271 1.00 0.74 H new ATOM 0 HG3 MET A 20 1.813 6.805 -3.647 1.00 0.74 H new ATOM 0 HE1 MET A 20 1.804 5.510 -7.336 1.00 1.69 H new ATOM 0 HE2 MET A 20 1.341 7.122 -6.739 1.00 1.69 H new ATOM 0 HE3 MET A 20 2.750 6.287 -6.043 1.00 1.69 H new ATOM 310 N ARG A 21 1.978 5.854 -0.401 1.00 0.20 N ATOM 311 CA ARG A 21 3.236 6.058 0.292 1.00 0.23 C ATOM 312 C ARG A 21 3.666 4.773 0.999 1.00 0.17 C ATOM 313 O ARG A 21 4.842 4.579 1.309 1.00 0.19 O ATOM 314 CB ARG A 21 3.120 7.222 1.281 1.00 0.37 C ATOM 315 CG ARG A 21 3.028 8.580 0.598 1.00 1.22 C ATOM 316 CD ARG A 21 3.046 9.723 1.601 1.00 1.67 C ATOM 317 NE ARG A 21 1.808 9.808 2.375 1.00 2.44 N ATOM 318 CZ ARG A 21 1.766 10.018 3.689 1.00 3.16 C ATOM 319 NH1 ARG A 21 2.892 10.121 4.386 1.00 3.33 N ATOM 320 NH2 ARG A 21 0.594 10.120 4.305 1.00 4.15 N ATOM 0 H ARG A 21 1.183 6.349 0.004 1.00 0.20 H new ATOM 0 HA ARG A 21 4.003 6.315 -0.439 1.00 0.23 H new ATOM 0 HB2 ARG A 21 2.238 7.075 1.904 1.00 0.37 H new ATOM 0 HB3 ARG A 21 3.984 7.214 1.945 1.00 0.37 H new ATOM 0 HG2 ARG A 21 3.860 8.694 -0.097 1.00 1.22 H new ATOM 0 HG3 ARG A 21 2.112 8.629 0.009 1.00 1.22 H new ATOM 0 HD2 ARG A 21 3.888 9.592 2.281 1.00 1.67 H new ATOM 0 HD3 ARG A 21 3.206 10.663 1.073 1.00 1.67 H new ATOM 0 HE ARG A 21 0.924 9.700 1.878 1.00 2.44 H new ATOM 0 HH11 ARG A 21 3.793 10.039 3.915 1.00 3.33 H new ATOM 0 HH12 ARG A 21 2.856 10.282 5.393 1.00 3.33 H new ATOM 0 HH21 ARG A 21 -0.271 10.037 3.772 1.00 4.15 H new ATOM 0 HH22 ARG A 21 0.559 10.281 5.312 1.00 4.15 H new ATOM 334 N HIS A 22 2.704 3.888 1.238 1.00 0.17 N ATOM 335 CA HIS A 22 2.994 2.574 1.790 1.00 0.18 C ATOM 336 C HIS A 22 3.681 1.695 0.748 1.00 0.17 C ATOM 337 O HIS A 22 4.638 0.989 1.058 1.00 0.21 O ATOM 338 CB HIS A 22 1.713 1.900 2.286 1.00 0.25 C ATOM 339 CG HIS A 22 1.928 0.501 2.759 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.389 0.175 4.012 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.757 -0.671 2.102 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.485 -1.153 4.081 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.112 -1.720 2.941 1.00 0.36 N ATOM 0 H HIS A 22 1.715 4.060 1.057 1.00 0.17 H new ATOM 0 HA HIS A 22 3.667 2.704 2.637 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.291 2.491 3.099 1.00 0.25 H new ATOM 0 HB3 HIS A 22 0.978 1.895 1.481 1.00 0.25 H new ATOM 0 HD1 HIS A 22 2.617 0.833 4.757 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.401 -0.774 1.087 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.822 -1.696 4.951 1.00 0.43 H new ATOM 351 N LEU A 23 3.188 1.734 -0.484 1.00 0.20 N ATOM 352 CA LEU A 23 3.809 0.991 -1.571 1.00 0.26 C ATOM 353 C LEU A 23 5.221 1.513 -1.812 1.00 0.29 C ATOM 354 O LEU A 23 6.121 0.760 -2.183 1.00 0.40 O ATOM 355 CB LEU A 23 2.960 1.089 -2.841 1.00 0.33 C ATOM 356 CG LEU A 23 2.320 -0.228 -3.299 1.00 0.47 C ATOM 357 CD1 LEU A 23 1.444 -0.825 -2.204 1.00 1.28 C ATOM 358 CD2 LEU A 23 1.505 -0.005 -4.563 1.00 1.47 C ATOM 0 H LEU A 23 2.363 2.270 -0.754 1.00 0.20 H new ATOM 0 HA LEU A 23 3.872 -0.061 -1.294 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.169 1.821 -2.675 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.584 1.472 -3.648 1.00 0.33 H new ATOM 0 HG LEU A 23 3.121 -0.936 -3.513 1.00 0.47 H new ATOM 0 HD11 LEU A 23 1.004 -1.757 -2.558 1.00 1.28 H new ATOM 0 HD12 LEU A 23 2.050 -1.022 -1.320 1.00 1.28 H new ATOM 0 HD13 LEU A 23 0.650 -0.123 -1.950 1.00 1.28 H new ATOM 0 HD21 LEU A 23 1.056 -0.947 -4.878 1.00 1.47 H new ATOM 0 HD22 LEU A 23 0.719 0.723 -4.365 1.00 1.47 H new ATOM 0 HD23 LEU A 23 2.155 0.369 -5.354 1.00 1.47 H new ATOM 370 N GLU A 24 5.406 2.806 -1.574 1.00 0.28 N ATOM 371 CA GLU A 24 6.732 3.418 -1.607 1.00 0.39 C ATOM 372 C GLU A 24 7.599 2.902 -0.454 1.00 0.37 C ATOM 373 O GLU A 24 8.820 2.815 -0.573 1.00 0.45 O ATOM 374 CB GLU A 24 6.610 4.939 -1.521 1.00 0.54 C ATOM 375 CG GLU A 24 5.905 5.571 -2.709 1.00 1.05 C ATOM 376 CD GLU A 24 6.752 5.574 -3.964 1.00 1.60 C ATOM 377 OE1 GLU A 24 6.967 4.495 -4.552 1.00 2.46 O ATOM 378 OE2 GLU A 24 7.204 6.665 -4.371 1.00 1.84 O ATOM 0 H GLU A 24 4.651 3.455 -1.355 1.00 0.28 H new ATOM 0 HA GLU A 24 7.210 3.147 -2.549 1.00 0.39 H new ATOM 0 HB2 GLU A 24 6.070 5.199 -0.611 1.00 0.54 H new ATOM 0 HB3 GLU A 24 7.608 5.369 -1.433 1.00 0.54 H new ATOM 0 HG2 GLU A 24 4.978 5.032 -2.904 1.00 1.05 H new ATOM 0 HG3 GLU A 24 5.631 6.596 -2.459 1.00 1.05 H new ATOM 385 N THR A 25 6.958 2.551 0.655 1.00 0.40 N ATOM 386 CA THR A 25 7.660 2.032 1.824 1.00 0.49 C ATOM 387 C THR A 25 8.214 0.636 1.544 1.00 0.46 C ATOM 388 O THR A 25 9.187 0.203 2.161 1.00 0.67 O ATOM 389 CB THR A 25 6.730 1.985 3.057 1.00 0.70 C ATOM 390 OG1 THR A 25 6.173 3.284 3.296 1.00 1.15 O ATOM 391 CG2 THR A 25 7.477 1.526 4.302 1.00 1.30 C ATOM 0 H THR A 25 5.947 2.617 0.770 1.00 0.40 H new ATOM 0 HA THR A 25 8.488 2.708 2.038 1.00 0.49 H new ATOM 0 HB THR A 25 5.936 1.268 2.847 1.00 0.70 H new ATOM 0 HG1 THR A 25 5.652 3.565 2.515 1.00 1.15 H new ATOM 0 HG21 THR A 25 6.792 1.505 5.150 1.00 1.30 H new ATOM 0 HG22 THR A 25 7.881 0.527 4.136 1.00 1.30 H new ATOM 0 HG23 THR A 25 8.293 2.217 4.512 1.00 1.30 H new ATOM 399 N HIS A 26 7.598 -0.064 0.597 1.00 0.43 N ATOM 400 CA HIS A 26 8.075 -1.385 0.204 1.00 0.55 C ATOM 401 C HIS A 26 9.261 -1.259 -0.746 1.00 0.73 C ATOM 402 O HIS A 26 9.886 -2.261 -1.108 1.00 0.98 O ATOM 403 CB HIS A 26 6.949 -2.213 -0.428 1.00 0.96 C ATOM 404 CG HIS A 26 5.966 -2.740 0.580 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.210 -3.830 1.395 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.731 -2.291 0.928 1.00 0.56 C ATOM 407 CE1 HIS A 26 5.141 -3.989 2.191 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.238 -3.093 1.956 1.00 0.59 N ATOM 0 H HIS A 26 6.773 0.258 0.091 1.00 0.43 H new ATOM 0 HA HIS A 26 8.407 -1.910 1.100 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.419 -1.599 -1.156 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.384 -3.050 -0.974 1.00 0.96 H new ATOM 0 HD2 HIS A 26 4.217 -1.452 0.482 1.00 0.56 H new ATOM 0 HE1 HIS A 26 5.047 -4.767 2.934 1.00 0.57 H new ATOM 0 HE2 HIS A 26 3.341 -2.993 2.430 1.00 0.59 H new