USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 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 13 CYS SG : rot -145:sc= 0.116 USER MOD Set 1.2: A 16 CYS SG : rot 160:sc= -1.03 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.24! C(o=-3.1!,f=-7.7!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -0.951 K(o=-3.1,f=-4.3) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 22:sc= 0.489 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -1.21 K(o=-1.2,f=-8.6!) USER MOD Single : A 24 ASN : amide:sc= -3.82! C(o=-3.8!,f=-7.1!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 30 GLN : amide:sc= -0.107 K(o=-0.11,f=-1.9!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -6.943 -7.942 -2.986 1.00 0.00 N ATOM 82 CA LYS A 9 -7.528 -6.723 -3.531 1.00 0.00 C ATOM 83 C LYS A 9 -6.954 -6.414 -4.910 1.00 0.00 C ATOM 84 O LYS A 9 -5.880 -6.886 -5.283 1.00 0.00 O ATOM 85 CB LYS A 9 -7.276 -5.545 -2.587 1.00 0.00 C ATOM 86 CG LYS A 9 -8.364 -5.359 -1.543 1.00 0.00 C ATOM 87 CD LYS A 9 -8.231 -6.366 -0.413 1.00 0.00 C ATOM 88 CE LYS A 9 -7.123 -5.977 0.553 1.00 0.00 C ATOM 89 NZ LYS A 9 -7.578 -4.957 1.538 1.00 0.00 N ATOM 0 HA LYS A 9 -8.602 -6.878 -3.630 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.321 -5.692 -2.082 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.188 -4.631 -3.175 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.312 -4.348 -1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.342 -5.465 -2.013 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.176 -6.437 0.125 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.025 -7.353 -0.826 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.775 -6.864 1.083 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.273 -5.587 -0.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.794 -4.719 2.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.886 -4.101 1.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.372 -5.338 2.090 1.00 0.00 H new ATOM 103 N PRO A 10 -7.685 -5.600 -5.687 1.00 0.00 N ATOM 104 CA PRO A 10 -7.267 -5.208 -7.036 1.00 0.00 C ATOM 105 C PRO A 10 -6.063 -4.273 -7.022 1.00 0.00 C ATOM 106 O PRO A 10 -5.390 -4.096 -8.037 1.00 0.00 O ATOM 107 CB PRO A 10 -8.497 -4.487 -7.593 1.00 0.00 C ATOM 108 CG PRO A 10 -9.219 -3.985 -6.390 1.00 0.00 C ATOM 109 CD PRO A 10 -8.975 -5.000 -5.308 1.00 0.00 C ATOM 0 HA PRO A 10 -6.953 -6.066 -7.630 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.211 -3.668 -8.253 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.122 -5.163 -8.176 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.850 -3.003 -6.095 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.285 -3.877 -6.591 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.928 -4.534 -4.324 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.769 -5.746 -5.270 1.00 0.00 H new ATOM 117 N TYR A 11 -5.796 -3.678 -5.865 1.00 0.00 N ATOM 118 CA TYR A 11 -4.673 -2.759 -5.718 1.00 0.00 C ATOM 119 C TYR A 11 -3.501 -3.439 -5.018 1.00 0.00 C ATOM 120 O TYR A 11 -3.597 -3.822 -3.852 1.00 0.00 O ATOM 121 CB TYR A 11 -5.101 -1.518 -4.933 1.00 0.00 C ATOM 122 CG TYR A 11 -6.247 -0.764 -5.569 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.031 0.083 -6.650 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.544 -0.897 -5.090 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.075 0.775 -7.234 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.593 -0.211 -5.669 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.354 0.624 -6.740 1.00 0.00 C ATOM 128 OH TYR A 11 -9.396 1.311 -7.319 1.00 0.00 O ATOM 0 H TYR A 11 -6.342 -3.816 -5.015 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.351 -2.456 -6.715 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.389 -1.817 -3.925 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.247 -0.848 -4.835 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.031 0.202 -7.040 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.735 -1.548 -4.250 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.891 1.430 -8.072 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.596 -0.328 -5.285 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.230 1.093 -6.854 1.00 0.00 H new ATOM 138 N SER A 12 -2.393 -3.584 -5.738 1.00 0.00 N ATOM 139 CA SER A 12 -1.202 -4.220 -5.188 1.00 0.00 C ATOM 140 C SER A 12 0.037 -3.368 -5.446 1.00 0.00 C ATOM 141 O SER A 12 0.357 -3.046 -6.591 1.00 0.00 O ATOM 142 CB SER A 12 -1.013 -5.611 -5.797 1.00 0.00 C ATOM 143 OG SER A 12 -0.736 -5.527 -7.184 1.00 0.00 O ATOM 0 H SER A 12 -2.296 -3.270 -6.703 1.00 0.00 H new ATOM 0 HA SER A 12 -1.337 -4.318 -4.111 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.196 -6.125 -5.290 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.912 -6.206 -5.638 1.00 0.00 H new ATOM 0 HG SER A 12 -0.382 -4.637 -7.394 1.00 0.00 H new ATOM 149 N CYS A 13 0.731 -3.004 -4.373 1.00 0.00 N ATOM 150 CA CYS A 13 1.935 -2.189 -4.480 1.00 0.00 C ATOM 151 C CYS A 13 3.054 -2.960 -5.175 1.00 0.00 C ATOM 152 O CYS A 13 3.415 -4.060 -4.758 1.00 0.00 O ATOM 153 CB CYS A 13 2.396 -1.738 -3.093 1.00 0.00 C ATOM 154 SG CYS A 13 3.403 -0.220 -3.101 1.00 0.00 S ATOM 0 H CYS A 13 0.480 -3.261 -3.418 1.00 0.00 H new ATOM 0 HA CYS A 13 1.697 -1.310 -5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.520 -1.576 -2.465 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.973 -2.541 -2.635 1.00 0.00 H new ATOM 0 HG CYS A 13 4.308 -0.294 -2.170 1.00 0.00 H new ATOM 159 N ALA A 14 3.599 -2.373 -6.236 1.00 0.00 N ATOM 160 CA ALA A 14 4.678 -3.003 -6.987 1.00 0.00 C ATOM 161 C ALA A 14 6.033 -2.708 -6.353 1.00 0.00 C ATOM 162 O ALA A 14 7.064 -2.755 -7.022 1.00 0.00 O ATOM 163 CB ALA A 14 4.657 -2.534 -8.434 1.00 0.00 C ATOM 0 H ALA A 14 3.311 -1.463 -6.594 1.00 0.00 H new ATOM 0 HA ALA A 14 4.522 -4.082 -6.964 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.468 -3.012 -8.983 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.703 -2.801 -8.889 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.785 -1.452 -8.468 1.00 0.00 H new ATOM 169 N GLU A 15 6.022 -2.403 -5.059 1.00 0.00 N ATOM 170 CA GLU A 15 7.251 -2.099 -4.336 1.00 0.00 C ATOM 171 C GLU A 15 7.409 -3.011 -3.123 1.00 0.00 C ATOM 172 O GLU A 15 8.482 -3.567 -2.885 1.00 0.00 O ATOM 173 CB GLU A 15 7.258 -0.635 -3.891 1.00 0.00 C ATOM 174 CG GLU A 15 7.356 0.351 -5.044 1.00 0.00 C ATOM 175 CD GLU A 15 7.744 1.745 -4.588 1.00 0.00 C ATOM 176 OE1 GLU A 15 8.957 2.019 -4.482 1.00 0.00 O ATOM 177 OE2 GLU A 15 6.832 2.561 -4.338 1.00 0.00 O ATOM 0 H GLU A 15 5.176 -2.360 -4.491 1.00 0.00 H new ATOM 0 HA GLU A 15 8.090 -2.271 -5.010 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.348 -0.431 -3.326 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.097 -0.474 -3.214 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.091 -0.009 -5.764 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.398 0.396 -5.562 1.00 0.00 H new ATOM 184 N CYS A 16 6.333 -3.160 -2.359 1.00 0.00 N ATOM 185 CA CYS A 16 6.350 -4.003 -1.169 1.00 0.00 C ATOM 186 C CYS A 16 5.383 -5.174 -1.319 1.00 0.00 C ATOM 187 O CYS A 16 5.302 -6.042 -0.449 1.00 0.00 O ATOM 188 CB CYS A 16 5.986 -3.182 0.069 1.00 0.00 C ATOM 189 SG CYS A 16 4.342 -2.401 -0.013 1.00 0.00 S ATOM 0 H CYS A 16 5.437 -2.708 -2.542 1.00 0.00 H new ATOM 0 HA CYS A 16 7.358 -4.400 -1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.026 -3.829 0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.738 -2.406 0.211 1.00 0.00 H new ATOM 0 HG CYS A 16 3.944 -2.100 1.187 1.00 0.00 H new ATOM 194 N LYS A 17 4.651 -5.192 -2.427 1.00 0.00 N ATOM 195 CA LYS A 17 3.690 -6.256 -2.694 1.00 0.00 C ATOM 196 C LYS A 17 2.590 -6.272 -1.637 1.00 0.00 C ATOM 197 O LYS A 17 2.242 -7.327 -1.107 1.00 0.00 O ATOM 198 CB LYS A 17 4.397 -7.613 -2.730 1.00 0.00 C ATOM 199 CG LYS A 17 5.012 -7.942 -4.079 1.00 0.00 C ATOM 200 CD LYS A 17 3.951 -8.334 -5.094 1.00 0.00 C ATOM 201 CE LYS A 17 4.409 -8.050 -6.517 1.00 0.00 C ATOM 202 NZ LYS A 17 3.315 -8.259 -7.504 1.00 0.00 N ATOM 0 H LYS A 17 4.705 -4.481 -3.156 1.00 0.00 H new ATOM 0 HA LYS A 17 3.234 -6.065 -3.666 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.179 -7.626 -1.971 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.683 -8.393 -2.466 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.568 -7.079 -4.447 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.727 -8.757 -3.965 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.720 -9.394 -4.990 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.031 -7.786 -4.890 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.768 -7.023 -6.585 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.250 -8.698 -6.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.667 -8.055 -8.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.989 -9.246 -7.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.523 -7.622 -7.284 1.00 0.00 H new ATOM 216 N GLU A 18 2.046 -5.097 -1.337 1.00 0.00 N ATOM 217 CA GLU A 18 0.985 -4.978 -0.344 1.00 0.00 C ATOM 218 C GLU A 18 -0.366 -4.751 -1.017 1.00 0.00 C ATOM 219 O GLU A 18 -0.442 -4.204 -2.117 1.00 0.00 O ATOM 220 CB GLU A 18 1.285 -3.830 0.621 1.00 0.00 C ATOM 221 CG GLU A 18 0.440 -3.859 1.883 1.00 0.00 C ATOM 222 CD GLU A 18 0.750 -5.052 2.766 1.00 0.00 C ATOM 223 OE1 GLU A 18 0.136 -6.120 2.558 1.00 0.00 O ATOM 224 OE2 GLU A 18 1.606 -4.918 3.665 1.00 0.00 O ATOM 0 H GLU A 18 2.322 -4.214 -1.767 1.00 0.00 H new ATOM 0 HA GLU A 18 0.941 -5.912 0.217 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.338 -3.866 0.898 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.123 -2.883 0.107 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.605 -2.941 2.447 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.615 -3.879 1.609 1.00 0.00 H new ATOM 231 N THR A 19 -1.433 -5.176 -0.346 1.00 0.00 N ATOM 232 CA THR A 19 -2.781 -5.022 -0.878 1.00 0.00 C ATOM 233 C THR A 19 -3.519 -3.883 -0.184 1.00 0.00 C ATOM 234 O THR A 19 -3.251 -3.573 0.977 1.00 0.00 O ATOM 235 CB THR A 19 -3.599 -6.318 -0.722 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.539 -6.775 0.634 1.00 0.00 O ATOM 237 CG2 THR A 19 -3.075 -7.403 -1.651 1.00 0.00 C ATOM 0 H THR A 19 -1.389 -5.629 0.567 1.00 0.00 H new ATOM 0 HA THR A 19 -2.677 -4.792 -1.938 1.00 0.00 H new ATOM 0 HB THR A 19 -4.634 -6.103 -0.987 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.063 -7.598 0.725 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.668 -8.309 -1.523 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.148 -7.064 -2.684 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.033 -7.615 -1.412 1.00 0.00 H new ATOM 245 N PHE A 20 -4.450 -3.263 -0.901 1.00 0.00 N ATOM 246 CA PHE A 20 -5.227 -2.157 -0.353 1.00 0.00 C ATOM 247 C PHE A 20 -6.666 -2.201 -0.858 1.00 0.00 C ATOM 248 O PHE A 20 -6.935 -2.678 -1.961 1.00 0.00 O ATOM 249 CB PHE A 20 -4.584 -0.820 -0.727 1.00 0.00 C ATOM 250 CG PHE A 20 -3.198 -0.646 -0.175 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.093 -1.071 -0.895 1.00 0.00 C ATOM 252 CD2 PHE A 20 -3.000 -0.058 1.063 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.817 -0.913 -0.390 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.726 0.103 1.574 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.633 -0.324 0.846 1.00 0.00 C ATOM 0 H PHE A 20 -4.685 -3.507 -1.863 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.238 -2.256 0.732 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.547 -0.735 -1.813 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.215 -0.008 -0.365 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.231 -1.531 -1.862 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.851 0.279 1.636 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.036 -1.250 -0.961 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.585 0.562 2.541 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.364 -0.198 1.242 1.00 0.00 H new ATOM 265 N SER A 21 -7.589 -1.702 -0.042 1.00 0.00 N ATOM 266 CA SER A 21 -9.002 -1.687 -0.403 1.00 0.00 C ATOM 267 C SER A 21 -9.233 -0.854 -1.660 1.00 0.00 C ATOM 268 O SER A 21 -9.809 -1.332 -2.637 1.00 0.00 O ATOM 269 CB SER A 21 -9.839 -1.133 0.751 1.00 0.00 C ATOM 270 OG SER A 21 -11.173 -1.608 0.688 1.00 0.00 O ATOM 0 H SER A 21 -7.384 -1.303 0.874 1.00 0.00 H new ATOM 0 HA SER A 21 -9.311 -2.712 -0.606 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.391 -1.423 1.701 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.836 -0.044 0.716 1.00 0.00 H new ATOM 0 HG SER A 21 -11.687 -1.241 1.437 1.00 0.00 H new ATOM 276 N ASP A 22 -8.780 0.394 -1.626 1.00 0.00 N ATOM 277 CA ASP A 22 -8.936 1.295 -2.762 1.00 0.00 C ATOM 278 C ASP A 22 -7.605 1.945 -3.126 1.00 0.00 C ATOM 279 O ASP A 22 -6.584 1.694 -2.487 1.00 0.00 O ATOM 280 CB ASP A 22 -9.975 2.372 -2.447 1.00 0.00 C ATOM 281 CG ASP A 22 -11.217 1.804 -1.790 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.994 1.117 -2.486 1.00 0.00 O ATOM 283 OD2 ASP A 22 -11.413 2.046 -0.581 1.00 0.00 O ATOM 0 H ASP A 22 -8.302 0.805 -0.824 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.279 0.709 -3.615 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.531 3.121 -1.791 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.256 2.882 -3.368 1.00 0.00 H new ATOM 288 N ASN A 23 -7.624 2.782 -4.159 1.00 0.00 N ATOM 289 CA ASN A 23 -6.418 3.468 -4.609 1.00 0.00 C ATOM 290 C ASN A 23 -5.934 4.463 -3.560 1.00 0.00 C ATOM 291 O ASN A 23 -4.799 4.385 -3.092 1.00 0.00 O ATOM 292 CB ASN A 23 -6.682 4.191 -5.932 1.00 0.00 C ATOM 293 CG ASN A 23 -7.857 5.145 -5.844 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.863 4.851 -5.198 1.00 0.00 O ATOM 295 ND2 ASN A 23 -7.736 6.295 -6.497 1.00 0.00 N ATOM 0 H ASN A 23 -8.461 3.001 -4.700 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.639 2.720 -4.760 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.790 4.744 -6.225 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.872 3.455 -6.713 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.495 6.976 -6.476 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.884 6.497 -7.020 1.00 0.00 H new ATOM 302 N ASN A 24 -6.804 5.399 -3.194 1.00 0.00 N ATOM 303 CA ASN A 24 -6.465 6.411 -2.200 1.00 0.00 C ATOM 304 C ASN A 24 -5.543 5.835 -1.130 1.00 0.00 C ATOM 305 O ASN A 24 -4.490 6.400 -0.834 1.00 0.00 O ATOM 306 CB ASN A 24 -7.736 6.963 -1.550 1.00 0.00 C ATOM 307 CG ASN A 24 -8.292 6.034 -0.487 1.00 0.00 C ATOM 308 OD1 ASN A 24 -7.735 5.918 0.604 1.00 0.00 O ATOM 309 ND2 ASN A 24 -9.396 5.367 -0.804 1.00 0.00 N ATOM 0 H ASN A 24 -7.749 5.478 -3.571 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.942 7.222 -2.707 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.520 7.934 -1.104 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.492 7.126 -2.318 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.816 4.727 -0.130 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.823 5.495 -1.721 1.00 0.00 H new ATOM 316 N ARG A 25 -5.945 4.707 -0.554 1.00 0.00 N ATOM 317 CA ARG A 25 -5.155 4.054 0.483 1.00 0.00 C ATOM 318 C ARG A 25 -3.767 3.693 -0.037 1.00 0.00 C ATOM 319 O ARG A 25 -2.759 3.952 0.621 1.00 0.00 O ATOM 320 CB ARG A 25 -5.869 2.796 0.981 1.00 0.00 C ATOM 321 CG ARG A 25 -6.801 3.048 2.155 1.00 0.00 C ATOM 322 CD ARG A 25 -6.079 2.891 3.484 1.00 0.00 C ATOM 323 NE ARG A 25 -7.006 2.637 4.583 1.00 0.00 N ATOM 324 CZ ARG A 25 -6.652 2.051 5.722 1.00 0.00 C ATOM 325 NH1 ARG A 25 -5.399 1.661 5.909 1.00 0.00 N ATOM 326 NH2 ARG A 25 -7.553 1.854 6.676 1.00 0.00 N ATOM 0 H ARG A 25 -6.814 4.226 -0.788 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.042 4.752 1.313 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.441 2.365 0.160 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.123 2.057 1.273 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.216 4.053 2.082 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.639 2.353 2.111 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.366 2.070 3.414 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.506 3.794 3.694 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.978 2.925 4.470 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.704 1.810 5.178 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.130 1.211 6.784 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.518 2.152 6.535 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.280 1.404 7.550 1.00 0.00 H new ATOM 340 N LEU A 26 -3.723 3.093 -1.222 1.00 0.00 N ATOM 341 CA LEU A 26 -2.459 2.695 -1.831 1.00 0.00 C ATOM 342 C LEU A 26 -1.572 3.909 -2.088 1.00 0.00 C ATOM 343 O LEU A 26 -0.416 3.947 -1.666 1.00 0.00 O ATOM 344 CB LEU A 26 -2.714 1.949 -3.142 1.00 0.00 C ATOM 345 CG LEU A 26 -1.499 1.749 -4.048 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.566 0.698 -3.465 1.00 0.00 C ATOM 347 CD2 LEU A 26 -1.938 1.355 -5.451 1.00 0.00 C ATOM 0 H LEU A 26 -4.548 2.872 -1.780 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.943 2.031 -1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.130 0.970 -2.905 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.475 2.491 -3.703 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.957 2.693 -4.110 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.293 0.569 -4.123 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.224 1.020 -2.481 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.098 -0.249 -3.372 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.060 1.217 -6.082 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.503 0.424 -5.407 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.566 2.141 -5.870 1.00 0.00 H new ATOM 359 N VAL A 27 -2.122 4.901 -2.781 1.00 0.00 N ATOM 360 CA VAL A 27 -1.383 6.119 -3.091 1.00 0.00 C ATOM 361 C VAL A 27 -0.738 6.704 -1.839 1.00 0.00 C ATOM 362 O VAL A 27 0.470 6.935 -1.803 1.00 0.00 O ATOM 363 CB VAL A 27 -2.295 7.182 -3.730 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.515 8.457 -4.010 1.00 0.00 C ATOM 365 CG2 VAL A 27 -2.929 6.644 -5.004 1.00 0.00 C ATOM 0 H VAL A 27 -3.077 4.885 -3.138 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.605 5.844 -3.803 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.093 7.420 -3.027 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.176 9.196 -4.462 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.114 8.851 -3.076 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.694 8.239 -4.693 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.570 7.409 -5.442 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.147 6.376 -5.714 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.525 5.762 -4.770 1.00 0.00 H new ATOM 375 N GLN A 28 -1.552 6.941 -0.816 1.00 0.00 N ATOM 376 CA GLN A 28 -1.061 7.499 0.438 1.00 0.00 C ATOM 377 C GLN A 28 0.099 6.673 0.984 1.00 0.00 C ATOM 378 O GLN A 28 1.030 7.212 1.583 1.00 0.00 O ATOM 379 CB GLN A 28 -2.188 7.562 1.470 1.00 0.00 C ATOM 380 CG GLN A 28 -3.265 8.581 1.133 1.00 0.00 C ATOM 381 CD GLN A 28 -4.249 8.786 2.268 1.00 0.00 C ATOM 382 OE1 GLN A 28 -4.714 7.827 2.884 1.00 0.00 O ATOM 383 NE2 GLN A 28 -4.572 10.043 2.552 1.00 0.00 N ATOM 0 H GLN A 28 -2.555 6.755 -0.831 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.703 8.509 0.241 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.646 6.577 1.556 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.764 7.803 2.445 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.795 9.533 0.888 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.804 8.254 0.244 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.163 10.808 2.016 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.229 10.243 3.306 1.00 0.00 H new ATOM 392 N HIS A 29 0.037 5.362 0.773 1.00 0.00 N ATOM 393 CA HIS A 29 1.083 4.462 1.244 1.00 0.00 C ATOM 394 C HIS A 29 2.375 4.673 0.461 1.00 0.00 C ATOM 395 O HIS A 29 3.442 4.859 1.045 1.00 0.00 O ATOM 396 CB HIS A 29 0.628 3.007 1.117 1.00 0.00 C ATOM 397 CG HIS A 29 1.760 2.031 1.027 1.00 0.00 C ATOM 398 ND1 HIS A 29 2.136 1.216 2.073 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.600 1.741 0.005 1.00 0.00 C ATOM 400 CE1 HIS A 29 3.159 0.467 1.700 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.459 0.767 0.449 1.00 0.00 N ATOM 0 H HIS A 29 -0.726 4.900 0.279 1.00 0.00 H new ATOM 0 HA HIS A 29 1.275 4.685 2.294 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.007 2.753 1.976 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.002 2.907 0.231 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.595 2.192 -0.976 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.663 -0.265 2.313 1.00 0.00 H new ATOM 0 HE2 HIS A 29 4.208 0.343 -0.099 1.00 0.00 H new ATOM 409 N GLN A 30 2.271 4.641 -0.864 1.00 0.00 N ATOM 410 CA GLN A 30 3.432 4.827 -1.726 1.00 0.00 C ATOM 411 C GLN A 30 4.368 5.888 -1.157 1.00 0.00 C ATOM 412 O GLN A 30 5.588 5.726 -1.168 1.00 0.00 O ATOM 413 CB GLN A 30 2.989 5.224 -3.135 1.00 0.00 C ATOM 414 CG GLN A 30 2.466 4.059 -3.959 1.00 0.00 C ATOM 415 CD GLN A 30 2.521 4.328 -5.450 1.00 0.00 C ATOM 416 OE1 GLN A 30 3.259 5.200 -5.909 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.737 3.578 -6.217 1.00 0.00 N ATOM 0 H GLN A 30 1.395 4.488 -1.363 1.00 0.00 H new ATOM 0 HA GLN A 30 3.972 3.881 -1.775 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.211 5.984 -3.062 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.831 5.678 -3.657 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.051 3.167 -3.733 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.437 3.847 -3.670 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.141 2.866 -5.795 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.731 3.714 -7.228 1.00 0.00 H new ATOM 426 N LYS A 31 3.788 6.975 -0.659 1.00 0.00 N ATOM 427 CA LYS A 31 4.569 8.064 -0.084 1.00 0.00 C ATOM 428 C LYS A 31 5.710 7.522 0.771 1.00 0.00 C ATOM 429 O LYS A 31 6.848 7.981 0.668 1.00 0.00 O ATOM 430 CB LYS A 31 3.672 8.973 0.760 1.00 0.00 C ATOM 431 CG LYS A 31 2.842 9.942 -0.063 1.00 0.00 C ATOM 432 CD LYS A 31 1.836 9.211 -0.937 1.00 0.00 C ATOM 433 CE LYS A 31 0.930 10.184 -1.676 1.00 0.00 C ATOM 434 NZ LYS A 31 1.635 10.849 -2.806 1.00 0.00 N ATOM 0 H LYS A 31 2.779 7.125 -0.642 1.00 0.00 H new ATOM 0 HA LYS A 31 4.995 8.644 -0.903 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.004 8.355 1.360 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.293 9.539 1.455 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.317 10.628 0.601 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.499 10.545 -0.689 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.364 8.586 -1.657 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.232 8.546 -0.320 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.058 9.652 -2.055 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.565 10.940 -0.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.984 11.504 -3.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.453 11.378 -2.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.961 10.130 -3.483 1.00 0.00 H new ATOM 448 N MET A 32 5.399 6.543 1.614 1.00 0.00 N ATOM 449 CA MET A 32 6.400 5.938 2.485 1.00 0.00 C ATOM 450 C MET A 32 7.638 5.535 1.692 1.00 0.00 C ATOM 451 O MET A 32 8.766 5.689 2.162 1.00 0.00 O ATOM 452 CB MET A 32 5.815 4.716 3.197 1.00 0.00 C ATOM 453 CG MET A 32 4.914 5.068 4.369 1.00 0.00 C ATOM 454 SD MET A 32 4.426 3.622 5.329 1.00 0.00 S ATOM 455 CE MET A 32 2.945 4.232 6.130 1.00 0.00 C ATOM 0 H MET A 32 4.462 6.152 1.713 1.00 0.00 H new ATOM 0 HA MET A 32 6.693 6.678 3.230 1.00 0.00 H new ATOM 0 HB2 MET A 32 5.248 4.124 2.478 1.00 0.00 H new ATOM 0 HB3 MET A 32 6.632 4.088 3.553 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.430 5.774 5.020 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.021 5.571 3.998 1.00 0.00 H new ATOM 0 HE1 MET A 32 2.524 3.449 6.761 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.193 5.099 6.743 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.215 4.520 5.374 1.00 0.00 H new ATOM 465 N HIS A 33 7.421 5.017 0.486 1.00 0.00 N ATOM 466 CA HIS A 33 8.521 4.592 -0.372 1.00 0.00 C ATOM 467 C HIS A 33 9.337 5.792 -0.843 1.00 0.00 C ATOM 468 O HIS A 33 10.560 5.714 -0.971 1.00 0.00 O ATOM 469 CB HIS A 33 7.985 3.820 -1.578 1.00 0.00 C ATOM 470 CG HIS A 33 7.362 2.507 -1.220 1.00 0.00 C ATOM 471 ND1 HIS A 33 7.879 1.666 -0.257 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.256 1.891 -1.700 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.120 0.589 -0.162 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.127 0.701 -1.026 1.00 0.00 N ATOM 0 H HIS A 33 6.494 4.882 0.082 1.00 0.00 H new ATOM 0 HA HIS A 33 9.171 3.938 0.209 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.247 4.434 -2.093 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.801 3.646 -2.280 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.717 1.847 0.296 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.598 2.266 -2.470 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.284 -0.242 0.508 1.00 0.00 H new