USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 178 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 Single : A 13 ASN : amide:sc= -0.807 X(o=-0.81,f=-0.57) USER MOD Single : A 15 GLN : amide:sc= -0.0516 X(o=-0.052,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.891 K(o=-0.89,f=-4.8!) USER MOD Single : A 21 ASN : amide:sc= -3.21 K(o=-3.2,f=-2!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N PRO A 7 -0.122 9.768 0.169 1.00 30.31 N ATOM 128 CA PRO A 7 -0.283 8.507 0.900 1.00 13.41 C ATOM 129 C PRO A 7 1.011 7.701 0.962 1.00 5.40 C ATOM 130 O PRO A 7 1.997 8.015 0.295 1.00 53.33 O ATOM 131 CB PRO A 7 -1.341 7.758 0.085 1.00 4.22 C ATOM 132 CG PRO A 7 -1.224 8.317 -1.292 1.00 25.22 C ATOM 133 CD PRO A 7 -0.830 9.758 -1.122 1.00 72.43 C ATOM 0 HA PRO A 7 -0.563 8.672 1.940 1.00 13.41 H new ATOM 0 HB2 PRO A 7 -1.159 6.683 0.093 1.00 4.22 H new ATOM 0 HB3 PRO A 7 -2.340 7.915 0.493 1.00 4.22 H new ATOM 0 HG2 PRO A 7 -0.477 7.774 -1.871 1.00 25.22 H new ATOM 0 HG3 PRO A 7 -2.168 8.231 -1.829 1.00 25.22 H new ATOM 0 HD2 PRO A 7 -0.188 10.098 -1.935 1.00 72.43 H new ATOM 0 HD3 PRO A 7 -1.701 10.414 -1.108 1.00 72.43 H new ATOM 138 N PRO A 8 1.008 6.640 1.780 1.00 60.44 N ATOM 139 CA PRO A 8 2.173 5.767 1.947 1.00 23.51 C ATOM 140 C PRO A 8 2.456 4.931 0.703 1.00 53.44 C ATOM 141 O PRO A 8 3.589 4.874 0.225 1.00 52.23 O ATOM 142 CB PRO A 8 1.776 4.865 3.118 1.00 31.15 C ATOM 143 CG PRO A 8 0.288 4.849 3.097 1.00 41.40 C ATOM 144 CD PRO A 8 -0.133 6.207 2.605 1.00 14.42 C ATOM 0 HA PRO A 8 3.086 6.336 2.120 1.00 23.51 H new ATOM 0 HB2 PRO A 8 2.184 3.861 3.000 1.00 31.15 H new ATOM 0 HB3 PRO A 8 2.154 5.254 4.063 1.00 31.15 H new ATOM 0 HG2 PRO A 8 -0.085 4.063 2.440 1.00 41.40 H new ATOM 0 HG3 PRO A 8 -0.114 4.652 4.091 1.00 41.40 H new ATOM 0 HD2 PRO A 8 -1.053 6.156 2.023 1.00 14.42 H new ATOM 0 HD3 PRO A 8 -0.316 6.895 3.431 1.00 14.42 H new ATOM 149 N CYS A 9 1.418 4.286 0.182 1.00 11.43 N ATOM 150 CA CYS A 9 1.554 3.454 -1.008 1.00 31.44 C ATOM 151 C CYS A 9 2.157 4.247 -2.161 1.00 43.13 C ATOM 152 O CYS A 9 2.770 3.679 -3.065 1.00 62.44 O ATOM 153 CB CYS A 9 0.192 2.890 -1.420 1.00 10.13 C ATOM 154 SG CYS A 9 0.218 1.120 -1.847 1.00 72.01 S ATOM 0 H CYS A 9 0.473 4.323 0.565 1.00 11.43 H new ATOM 0 HA CYS A 9 2.225 2.629 -0.768 1.00 31.44 H new ATOM 0 HB2 CYS A 9 -0.515 3.046 -0.605 1.00 10.13 H new ATOM 0 HB3 CYS A 9 -0.179 3.454 -2.276 1.00 10.13 H new ATOM 158 N GLU A 10 1.980 5.564 -2.123 1.00 50.14 N ATOM 159 CA GLU A 10 2.506 6.436 -3.167 1.00 20.21 C ATOM 160 C GLU A 10 3.989 6.724 -2.939 1.00 0.53 C ATOM 161 O GLU A 10 4.826 6.445 -3.797 1.00 12.34 O ATOM 162 CB GLU A 10 1.722 7.749 -3.210 1.00 32.33 C ATOM 163 CG GLU A 10 2.258 8.745 -4.225 1.00 14.54 C ATOM 164 CD GLU A 10 1.177 9.274 -5.148 1.00 64.33 C ATOM 165 OE1 GLU A 10 0.017 9.387 -4.700 1.00 51.23 O ATOM 166 OE2 GLU A 10 1.492 9.576 -6.319 1.00 24.21 O ATOM 0 H GLU A 10 1.477 6.050 -1.381 1.00 50.14 H new ATOM 0 HA GLU A 10 2.395 5.924 -4.123 1.00 20.21 H new ATOM 0 HB2 GLU A 10 0.679 7.532 -3.442 1.00 32.33 H new ATOM 0 HB3 GLU A 10 1.740 8.206 -2.221 1.00 32.33 H new ATOM 0 HG2 GLU A 10 2.723 9.579 -3.700 1.00 14.54 H new ATOM 0 HG3 GLU A 10 3.038 8.269 -4.820 1.00 14.54 H new ATOM 171 N ASP A 11 4.304 7.283 -1.775 1.00 4.22 N ATOM 172 CA ASP A 11 5.682 7.608 -1.433 1.00 64.24 C ATOM 173 C ASP A 11 6.595 6.405 -1.648 1.00 34.12 C ATOM 174 O ASP A 11 7.511 6.446 -2.469 1.00 30.21 O ATOM 175 CB ASP A 11 5.773 8.080 0.020 1.00 54.52 C ATOM 176 CG ASP A 11 6.063 9.563 0.131 1.00 14.33 C ATOM 177 OD1 ASP A 11 7.188 9.976 -0.217 1.00 20.42 O ATOM 178 OD2 ASP A 11 5.163 10.313 0.565 1.00 54.14 O ATOM 0 H ASP A 11 3.623 7.520 -1.054 1.00 4.22 H new ATOM 0 HA ASP A 11 6.012 8.413 -2.090 1.00 64.24 H new ATOM 0 HB2 ASP A 11 4.836 7.857 0.530 1.00 54.52 H new ATOM 0 HB3 ASP A 11 6.556 7.521 0.532 1.00 54.52 H new ATOM 182 N VAL A 12 6.338 5.334 -0.903 1.00 1.31 N ATOM 183 CA VAL A 12 7.135 4.118 -1.012 1.00 52.04 C ATOM 184 C VAL A 12 6.862 3.398 -2.327 1.00 52.33 C ATOM 185 O VAL A 12 7.573 2.463 -2.696 1.00 3.03 O ATOM 186 CB VAL A 12 6.852 3.156 0.156 1.00 14.15 C ATOM 187 CG1 VAL A 12 7.064 3.856 1.489 1.00 21.40 C ATOM 188 CG2 VAL A 12 5.440 2.596 0.056 1.00 24.13 C ATOM 0 H VAL A 12 5.584 5.284 -0.218 1.00 1.31 H new ATOM 0 HA VAL A 12 8.181 4.421 -0.978 1.00 52.04 H new ATOM 0 HB VAL A 12 7.553 2.324 0.095 1.00 14.15 H new ATOM 0 HG11 VAL A 12 6.859 3.160 2.302 1.00 21.40 H new ATOM 0 HG12 VAL A 12 8.095 4.202 1.558 1.00 21.40 H new ATOM 0 HG13 VAL A 12 6.390 4.709 1.563 1.00 21.40 H new ATOM 0 HG21 VAL A 12 5.258 1.918 0.890 1.00 24.13 H new ATOM 0 HG22 VAL A 12 4.721 3.414 0.090 1.00 24.13 H new ATOM 0 HG23 VAL A 12 5.329 2.054 -0.883 1.00 24.13 H new ATOM 198 N ASN A 13 5.826 3.839 -3.034 1.00 51.10 N ATOM 199 CA ASN A 13 5.458 3.235 -4.309 1.00 44.11 C ATOM 200 C ASN A 13 5.318 1.722 -4.176 1.00 60.52 C ATOM 201 O ASN A 13 6.122 0.963 -4.717 1.00 43.53 O ATOM 202 CB ASN A 13 6.502 3.571 -5.376 1.00 23.55 C ATOM 203 CG ASN A 13 6.600 5.061 -5.643 1.00 21.35 C ATOM 204 OD1 ASN A 13 5.750 5.638 -6.320 1.00 60.44 O ATOM 205 ND2 ASN A 13 7.641 5.690 -5.110 1.00 10.51 N ATOM 0 H ASN A 13 5.227 4.612 -2.745 1.00 51.10 H new ATOM 0 HA ASN A 13 4.494 3.645 -4.611 1.00 44.11 H new ATOM 0 HB2 ASN A 13 7.475 3.197 -5.058 1.00 23.55 H new ATOM 0 HB3 ASN A 13 6.249 3.055 -6.302 1.00 23.55 H new ATOM 0 HD21 ASN A 13 7.760 6.693 -5.255 1.00 10.51 H new ATOM 0 HD22 ASN A 13 8.321 5.171 -4.555 1.00 10.51 H new ATOM 211 N GLY A 14 4.290 1.290 -3.452 1.00 21.20 N ATOM 212 CA GLY A 14 4.063 -0.130 -3.260 1.00 0.14 C ATOM 213 C GLY A 14 2.977 -0.672 -4.169 1.00 4.03 C ATOM 214 O GLY A 14 2.453 0.050 -5.017 1.00 50.22 O ATOM 0 H GLY A 14 3.611 1.898 -2.995 1.00 21.20 H new ATOM 0 HA2 GLY A 14 4.991 -0.671 -3.445 1.00 0.14 H new ATOM 0 HA3 GLY A 14 3.788 -0.314 -2.221 1.00 0.14 H new ATOM 218 N GLN A 15 2.642 -1.945 -3.993 1.00 22.24 N ATOM 219 CA GLN A 15 1.613 -2.583 -4.807 1.00 42.33 C ATOM 220 C GLN A 15 0.389 -2.928 -3.965 1.00 65.11 C ATOM 221 O GLN A 15 0.402 -2.779 -2.742 1.00 53.23 O ATOM 222 CB GLN A 15 2.166 -3.847 -5.466 1.00 51.54 C ATOM 223 CG GLN A 15 3.231 -3.570 -6.514 1.00 52.01 C ATOM 224 CD GLN A 15 2.860 -4.108 -7.882 1.00 41.33 C ATOM 225 OE1 GLN A 15 3.603 -4.887 -8.480 1.00 11.35 O ATOM 226 NE2 GLN A 15 1.703 -3.695 -8.387 1.00 13.02 N ATOM 0 H GLN A 15 3.067 -2.555 -3.295 1.00 22.24 H new ATOM 0 HA GLN A 15 1.311 -1.880 -5.583 1.00 42.33 H new ATOM 0 HB2 GLN A 15 2.585 -4.494 -4.696 1.00 51.54 H new ATOM 0 HB3 GLN A 15 1.345 -4.394 -5.930 1.00 51.54 H new ATOM 0 HG2 GLN A 15 3.396 -2.495 -6.583 1.00 52.01 H new ATOM 0 HG3 GLN A 15 4.173 -4.017 -6.196 1.00 52.01 H new ATOM 0 HE21 GLN A 15 1.117 -3.049 -7.858 1.00 13.02 H new ATOM 0 HE22 GLN A 15 1.400 -4.024 -9.304 1.00 13.02 H new ATOM 233 N CYS A 16 -0.667 -3.389 -4.627 1.00 61.10 N ATOM 234 CA CYS A 16 -1.900 -3.755 -3.939 1.00 45.05 C ATOM 235 C CYS A 16 -2.152 -5.256 -4.037 1.00 54.41 C ATOM 236 O CYS A 16 -2.718 -5.738 -5.018 1.00 21.22 O ATOM 237 CB CYS A 16 -3.085 -2.989 -4.531 1.00 44.42 C ATOM 238 SG CYS A 16 -3.038 -1.193 -4.222 1.00 54.10 S ATOM 0 H CYS A 16 -0.694 -3.518 -5.638 1.00 61.10 H new ATOM 0 HA CYS A 16 -1.792 -3.490 -2.887 1.00 45.05 H new ATOM 0 HB2 CYS A 16 -3.114 -3.161 -5.607 1.00 44.42 H new ATOM 0 HB3 CYS A 16 -4.009 -3.394 -4.118 1.00 44.42 H new ATOM 242 N GLN A 17 -1.727 -5.990 -3.013 1.00 41.50 N ATOM 243 CA GLN A 17 -1.907 -7.437 -2.984 1.00 12.12 C ATOM 244 C GLN A 17 -2.705 -7.862 -1.755 1.00 73.53 C ATOM 245 O GLN A 17 -2.838 -7.118 -0.784 1.00 41.01 O ATOM 246 CB GLN A 17 -0.549 -8.141 -2.995 1.00 30.12 C ATOM 247 CG GLN A 17 0.595 -7.249 -3.453 1.00 73.11 C ATOM 248 CD GLN A 17 1.925 -7.975 -3.482 1.00 14.13 C ATOM 249 OE1 GLN A 17 2.878 -7.578 -2.811 1.00 4.11 O ATOM 250 NE2 GLN A 17 1.997 -9.048 -4.260 1.00 30.34 N ATOM 0 H GLN A 17 -1.256 -5.607 -2.193 1.00 41.50 H new ATOM 0 HA GLN A 17 -2.465 -7.727 -3.874 1.00 12.12 H new ATOM 0 HB2 GLN A 17 -0.332 -8.510 -1.993 1.00 30.12 H new ATOM 0 HB3 GLN A 17 -0.605 -9.011 -3.650 1.00 30.12 H new ATOM 0 HG2 GLN A 17 0.374 -6.863 -4.448 1.00 73.11 H new ATOM 0 HG3 GLN A 17 0.669 -6.389 -2.787 1.00 73.11 H new ATOM 0 HE21 GLN A 17 1.183 -9.342 -4.799 1.00 30.34 H new ATOM 0 HE22 GLN A 17 2.866 -9.578 -4.318 1.00 30.34 H new ATOM 257 N PRO A 18 -3.248 -9.087 -1.797 1.00 30.04 N ATOM 258 CA PRO A 18 -4.041 -9.639 -0.694 1.00 74.45 C ATOM 259 C PRO A 18 -3.189 -9.952 0.532 1.00 1.22 C ATOM 260 O PRO A 18 -2.019 -9.577 0.598 1.00 35.22 O ATOM 261 CB PRO A 18 -4.620 -10.928 -1.285 1.00 62.13 C ATOM 262 CG PRO A 18 -3.663 -11.317 -2.358 1.00 51.24 C ATOM 263 CD PRO A 18 -3.129 -10.029 -2.923 1.00 64.12 C ATOM 0 HA PRO A 18 -4.797 -8.936 -0.344 1.00 74.45 H new ATOM 0 HB2 PRO A 18 -4.704 -11.708 -0.528 1.00 62.13 H new ATOM 0 HB3 PRO A 18 -5.620 -10.765 -1.687 1.00 62.13 H new ATOM 0 HG2 PRO A 18 -2.857 -11.932 -1.958 1.00 51.24 H new ATOM 0 HG3 PRO A 18 -4.160 -11.905 -3.129 1.00 51.24 H new ATOM 0 HD2 PRO A 18 -2.095 -10.133 -3.252 1.00 64.12 H new ATOM 0 HD3 PRO A 18 -3.707 -9.699 -3.786 1.00 64.12 H new ATOM 268 N ARG A 19 -3.785 -10.640 1.501 1.00 0.33 N ATOM 269 CA ARG A 19 -3.082 -11.000 2.726 1.00 14.44 C ATOM 270 C ARG A 19 -2.371 -12.341 2.569 1.00 73.31 C ATOM 271 O ARG A 19 -1.354 -12.594 3.213 1.00 53.10 O ATOM 272 CB ARG A 19 -4.060 -11.064 3.900 1.00 72.21 C ATOM 273 CG ARG A 19 -4.822 -9.769 4.131 1.00 63.43 C ATOM 274 CD ARG A 19 -6.279 -9.899 3.720 1.00 12.41 C ATOM 275 NE ARG A 19 -6.959 -10.969 4.445 1.00 22.11 N ATOM 276 CZ ARG A 19 -8.264 -11.202 4.359 1.00 50.51 C ATOM 277 NH1 ARG A 19 -9.027 -10.444 3.582 1.00 10.05 N ATOM 278 NH2 ARG A 19 -8.809 -12.195 5.050 1.00 41.53 N ATOM 0 H ARG A 19 -4.753 -10.959 1.461 1.00 0.33 H new ATOM 0 HA ARG A 19 -2.335 -10.232 2.926 1.00 14.44 H new ATOM 0 HB2 ARG A 19 -4.774 -11.869 3.724 1.00 72.21 H new ATOM 0 HB3 ARG A 19 -3.510 -11.318 4.806 1.00 72.21 H new ATOM 0 HG2 ARG A 19 -4.763 -9.494 5.184 1.00 63.43 H new ATOM 0 HG3 ARG A 19 -4.354 -8.964 3.565 1.00 63.43 H new ATOM 0 HD2 ARG A 19 -6.792 -8.955 3.902 1.00 12.41 H new ATOM 0 HD3 ARG A 19 -6.338 -10.093 2.649 1.00 12.41 H new ATOM 0 HE ARG A 19 -6.401 -11.571 5.051 1.00 22.11 H new ATOM 0 HH11 ARG A 19 -8.612 -9.680 3.049 1.00 10.05 H new ATOM 0 HH12 ARG A 19 -10.029 -10.625 3.518 1.00 10.05 H new ATOM 0 HH21 ARG A 19 -8.226 -12.780 5.648 1.00 41.53 H new ATOM 0 HH22 ARG A 19 -9.811 -12.373 4.983 1.00 41.53 H new ATOM 289 N GLY A 20 -2.914 -13.197 1.707 1.00 1.40 N ATOM 290 CA GLY A 20 -2.318 -14.500 1.481 1.00 34.11 C ATOM 291 C GLY A 20 -1.118 -14.437 0.560 1.00 73.44 C ATOM 292 O GLY A 20 -1.170 -14.916 -0.573 1.00 41.34 O ATOM 0 H GLY A 20 -3.756 -13.010 1.162 1.00 1.40 H new ATOM 0 HA2 GLY A 20 -2.016 -14.929 2.437 1.00 34.11 H new ATOM 0 HA3 GLY A 20 -3.065 -15.169 1.054 1.00 34.11 H new ATOM 296 N ASN A 21 -0.031 -13.845 1.043 1.00 65.32 N ATOM 297 CA ASN A 21 1.188 -13.718 0.252 1.00 11.21 C ATOM 298 C ASN A 21 2.362 -13.295 1.128 1.00 65.45 C ATOM 299 O ASN A 21 2.196 -12.654 2.166 1.00 23.21 O ATOM 300 CB ASN A 21 0.986 -12.706 -0.876 1.00 70.13 C ATOM 301 CG ASN A 21 0.058 -11.574 -0.478 1.00 62.12 C ATOM 302 OD1 ASN A 21 -0.031 -11.213 0.696 1.00 70.54 O ATOM 303 ND2 ASN A 21 -0.638 -11.008 -1.456 1.00 73.34 N ATOM 0 H ASN A 21 0.031 -13.445 1.979 1.00 65.32 H new ATOM 0 HA ASN A 21 1.414 -14.692 -0.181 1.00 11.21 H new ATOM 0 HB2 ASN A 21 1.952 -12.294 -1.169 1.00 70.13 H new ATOM 0 HB3 ASN A 21 0.579 -13.216 -1.749 1.00 70.13 H new ATOM 0 HD21 ASN A 21 -1.278 -10.241 -1.249 1.00 73.34 H new ATOM 0 HD22 ASN A 21 -0.533 -11.340 -2.415 1.00 73.34 H new ATOM 309 N PRO A 22 3.581 -13.657 0.700 1.00 34.25 N ATOM 310 CA PRO A 22 4.807 -13.325 1.429 1.00 64.50 C ATOM 311 C PRO A 22 5.127 -11.835 1.377 1.00 41.22 C ATOM 312 O PRO A 22 6.059 -11.365 2.032 1.00 75.24 O ATOM 313 CB PRO A 22 5.885 -14.128 0.697 1.00 30.24 C ATOM 314 CG PRO A 22 5.347 -14.319 -0.679 1.00 3.12 C ATOM 315 CD PRO A 22 3.855 -14.424 -0.528 1.00 42.52 C ATOM 0 HA PRO A 22 4.726 -13.562 2.490 1.00 64.50 H new ATOM 0 HB2 PRO A 22 6.834 -13.593 0.680 1.00 30.24 H new ATOM 0 HB3 PRO A 22 6.067 -15.084 1.187 1.00 30.24 H new ATOM 0 HG2 PRO A 22 5.616 -13.482 -1.323 1.00 3.12 H new ATOM 0 HG3 PRO A 22 5.757 -15.219 -1.137 1.00 3.12 H new ATOM 0 HD2 PRO A 22 3.334 -14.005 -1.388 1.00 42.52 H new ATOM 0 HD3 PRO A 22 3.533 -15.461 -0.434 1.00 42.52 H new ATOM 320 N CYS A 23 4.349 -11.095 0.594 1.00 13.13 N ATOM 321 CA CYS A 23 4.548 -9.658 0.455 1.00 23.24 C ATOM 322 C CYS A 23 4.749 -9.003 1.820 1.00 42.04 C ATOM 323 O CYS A 23 4.380 -9.564 2.850 1.00 1.53 O ATOM 324 CB CYS A 23 3.353 -9.023 -0.257 1.00 2.22 C ATOM 325 SG CYS A 23 1.872 -8.846 0.790 1.00 55.11 S ATOM 0 H CYS A 23 3.574 -11.468 0.046 1.00 13.13 H new ATOM 0 HA CYS A 23 5.445 -9.496 -0.142 1.00 23.24 H new ATOM 0 HB2 CYS A 23 3.644 -8.039 -0.626 1.00 2.22 H new ATOM 0 HB3 CYS A 23 3.099 -9.628 -1.128 1.00 2.22 H new ATOM 329 N LEU A 24 5.337 -7.810 1.816 1.00 53.22 N ATOM 330 CA LEU A 24 5.587 -7.077 3.052 1.00 74.42 C ATOM 331 C LEU A 24 4.514 -6.019 3.284 1.00 34.21 C ATOM 332 O LEU A 24 4.654 -4.874 2.856 1.00 71.55 O ATOM 333 CB LEU A 24 6.968 -6.419 3.007 1.00 14.54 C ATOM 334 CG LEU A 24 7.446 -5.776 4.308 1.00 62.54 C ATOM 335 CD1 LEU A 24 8.909 -6.107 4.562 1.00 14.24 C ATOM 336 CD2 LEU A 24 7.241 -4.268 4.264 1.00 1.51 C ATOM 0 H LEU A 24 5.649 -7.331 0.971 1.00 53.22 H new ATOM 0 HA LEU A 24 5.556 -7.786 3.879 1.00 74.42 H new ATOM 0 HB2 LEU A 24 7.698 -7.171 2.707 1.00 14.54 H new ATOM 0 HB3 LEU A 24 6.960 -5.655 2.229 1.00 14.54 H new ATOM 0 HG LEU A 24 6.854 -6.181 5.129 1.00 62.54 H new ATOM 0 HD11 LEU A 24 9.231 -5.640 5.493 1.00 14.24 H new ATOM 0 HD12 LEU A 24 9.030 -7.188 4.637 1.00 14.24 H new ATOM 0 HD13 LEU A 24 9.516 -5.730 3.738 1.00 14.24 H new ATOM 0 HD21 LEU A 24 7.587 -3.826 5.199 1.00 1.51 H new ATOM 0 HD22 LEU A 24 7.807 -3.848 3.433 1.00 1.51 H new ATOM 0 HD23 LEU A 24 6.182 -4.049 4.129 1.00 1.51 H new ATOM 347 N ARG A 25 3.443 -6.410 3.968 1.00 73.34 N ATOM 348 CA ARG A 25 2.346 -5.495 4.258 1.00 52.24 C ATOM 349 C ARG A 25 2.871 -4.091 4.546 1.00 20.33 C ATOM 350 O ARG A 25 3.930 -3.926 5.154 1.00 71.30 O ATOM 351 CB ARG A 25 1.533 -6.001 5.450 1.00 51.21 C ATOM 352 CG ARG A 25 2.234 -5.823 6.786 1.00 45.52 C ATOM 353 CD ARG A 25 3.350 -6.839 6.971 1.00 41.25 C ATOM 354 NE ARG A 25 3.284 -7.495 8.274 1.00 40.12 N ATOM 355 CZ ARG A 25 3.755 -6.955 9.391 1.00 24.05 C ATOM 356 NH1 ARG A 25 4.323 -5.757 9.365 1.00 2.02 N ATOM 357 NH2 ARG A 25 3.658 -7.613 10.540 1.00 75.22 N ATOM 0 H ARG A 25 3.312 -7.354 4.331 1.00 73.34 H new ATOM 0 HA ARG A 25 1.701 -5.451 3.380 1.00 52.24 H new ATOM 0 HB2 ARG A 25 0.579 -5.475 5.477 1.00 51.21 H new ATOM 0 HB3 ARG A 25 1.310 -7.058 5.304 1.00 51.21 H new ATOM 0 HG2 ARG A 25 2.644 -4.815 6.851 1.00 45.52 H new ATOM 0 HG3 ARG A 25 1.510 -5.926 7.594 1.00 45.52 H new ATOM 0 HD2 ARG A 25 3.290 -7.590 6.184 1.00 41.25 H new ATOM 0 HD3 ARG A 25 4.314 -6.342 6.864 1.00 41.25 H new ATOM 0 HE ARG A 25 2.853 -8.418 8.329 1.00 40.12 H new ATOM 0 HH11 ARG A 25 4.399 -5.248 8.485 1.00 2.02 H new ATOM 0 HH12 ARG A 25 4.684 -5.345 10.225 1.00 2.02 H new ATOM 0 HH21 ARG A 25 3.221 -8.534 10.565 1.00 75.22 H new ATOM 0 HH22 ARG A 25 4.020 -7.197 11.398 1.00 75.22 H new ATOM 368 N LEU A 26 2.124 -3.084 4.107 1.00 44.22 N ATOM 369 CA LEU A 26 2.515 -1.695 4.318 1.00 5.13 C ATOM 370 C LEU A 26 1.411 -0.921 5.033 1.00 71.24 C ATOM 371 O LEU A 26 1.567 -0.520 6.186 1.00 42.25 O ATOM 372 CB LEU A 26 2.838 -1.026 2.980 1.00 41.40 C ATOM 373 CG LEU A 26 4.304 -0.665 2.746 1.00 61.45 C ATOM 374 CD1 LEU A 26 4.571 -0.443 1.265 1.00 23.04 C ATOM 375 CD2 LEU A 26 4.685 0.571 3.549 1.00 31.04 C ATOM 0 H LEU A 26 1.245 -3.203 3.603 1.00 44.22 H new ATOM 0 HA LEU A 26 3.406 -1.686 4.946 1.00 5.13 H new ATOM 0 HB2 LEU A 26 2.516 -1.690 2.178 1.00 41.40 H new ATOM 0 HB3 LEU A 26 2.243 -0.116 2.899 1.00 41.40 H new ATOM 0 HG LEU A 26 4.920 -1.498 3.084 1.00 61.45 H new ATOM 0 HD11 LEU A 26 5.620 -0.187 1.119 1.00 23.04 H new ATOM 0 HD12 LEU A 26 4.340 -1.354 0.713 1.00 23.04 H new ATOM 0 HD13 LEU A 26 3.945 0.371 0.900 1.00 23.04 H new ATOM 0 HD21 LEU A 26 5.733 0.813 3.370 1.00 31.04 H new ATOM 0 HD22 LEU A 26 4.061 1.411 3.242 1.00 31.04 H new ATOM 0 HD23 LEU A 26 4.534 0.376 4.611 1.00 31.04 H new ATOM 386 N ARG A 27 0.294 -0.718 4.340 1.00 72.11 N ATOM 387 CA ARG A 27 -0.836 0.006 4.909 1.00 52.04 C ATOM 388 C ARG A 27 -2.125 -0.328 4.163 1.00 0.44 C ATOM 389 O ARG A 27 -2.132 -1.155 3.252 1.00 1.55 O ATOM 390 CB ARG A 27 -0.581 1.513 4.860 1.00 52.23 C ATOM 391 CG ARG A 27 0.222 2.034 6.039 1.00 64.32 C ATOM 392 CD ARG A 27 1.663 2.324 5.648 1.00 25.24 C ATOM 393 NE ARG A 27 2.559 2.292 6.801 1.00 1.33 N ATOM 394 CZ ARG A 27 3.780 2.815 6.797 1.00 70.24 C ATOM 395 NH1 ARG A 27 4.248 3.405 5.706 1.00 63.44 N ATOM 396 NH2 ARG A 27 4.536 2.746 7.884 1.00 30.33 N ATOM 0 H ARG A 27 0.148 -1.045 3.385 1.00 72.11 H new ATOM 0 HA ARG A 27 -0.947 -0.302 5.949 1.00 52.04 H new ATOM 0 HB2 ARG A 27 -0.053 1.754 3.937 1.00 52.23 H new ATOM 0 HB3 ARG A 27 -1.538 2.034 4.825 1.00 52.23 H new ATOM 0 HG2 ARG A 27 -0.242 2.943 6.423 1.00 64.32 H new ATOM 0 HG3 ARG A 27 0.203 1.301 6.846 1.00 64.32 H new ATOM 0 HD2 ARG A 27 1.993 1.592 4.912 1.00 25.24 H new ATOM 0 HD3 ARG A 27 1.720 3.303 5.172 1.00 25.24 H new ATOM 0 HE ARG A 27 2.229 1.844 7.656 1.00 1.33 H new ATOM 0 HH11 ARG A 27 3.670 3.458 4.867 1.00 63.44 H new ATOM 0 HH12 ARG A 27 5.186 3.806 5.705 1.00 63.44 H new ATOM 0 HH21 ARG A 27 4.180 2.291 8.725 1.00 30.33 H new ATOM 0 HH22 ARG A 27 5.473 3.148 7.880 1.00 30.33 H new ATOM 407 N GLY A 28 -3.216 0.323 4.558 1.00 54.34 N ATOM 408 CA GLY A 28 -4.496 0.082 3.917 1.00 75.42 C ATOM 409 C GLY A 28 -4.745 1.015 2.750 1.00 43.52 C ATOM 410 O GLY A 28 -5.889 1.220 2.344 1.00 32.34 O ATOM 0 H GLY A 28 -3.236 1.012 5.310 1.00 54.34 H new ATOM 0 HA2 GLY A 28 -4.535 -0.950 3.568 1.00 75.42 H new ATOM 0 HA3 GLY A 28 -5.294 0.201 4.650 1.00 75.42 H new ATOM 414 N ALA A 29 -3.673 1.586 2.210 1.00 24.05 N ATOM 415 CA ALA A 29 -3.782 2.504 1.083 1.00 24.35 C ATOM 416 C ALA A 29 -4.010 1.746 -0.221 1.00 12.25 C ATOM 417 O ALA A 29 -3.213 1.843 -1.154 1.00 54.32 O ATOM 418 CB ALA A 29 -2.533 3.367 0.983 1.00 40.11 C ATOM 0 H ALA A 29 -2.719 1.429 2.535 1.00 24.05 H new ATOM 0 HA ALA A 29 -4.643 3.150 1.253 1.00 24.35 H new ATOM 0 HB1 ALA A 29 -2.628 4.048 0.137 1.00 40.11 H new ATOM 0 HB2 ALA A 29 -2.414 3.943 1.901 1.00 40.11 H new ATOM 0 HB3 ALA A 29 -1.661 2.729 0.839 1.00 40.11 H new ATOM 424 N CYS A 30 -5.102 0.992 -0.278 1.00 14.41 N ATOM 425 CA CYS A 30 -5.437 0.218 -1.467 1.00 10.10 C ATOM 426 C CYS A 30 -6.939 -0.040 -1.545 1.00 44.00 C ATOM 427 O CYS A 30 -7.666 0.083 -0.559 1.00 52.43 O ATOM 428 CB CYS A 30 -4.680 -1.112 -1.463 1.00 13.10 C ATOM 429 SG CYS A 30 -3.045 -1.040 -2.264 1.00 51.42 S ATOM 0 H CYS A 30 -5.771 0.900 0.486 1.00 14.41 H new ATOM 0 HA CYS A 30 -5.141 0.797 -2.342 1.00 10.10 H new ATOM 0 HB2 CYS A 30 -4.553 -1.443 -0.432 1.00 13.10 H new ATOM 0 HB3 CYS A 30 -5.287 -1.865 -1.967 1.00 13.10 H new ATOM 433 N PRO A 31 -7.414 -0.407 -2.744 1.00 45.42 N ATOM 434 CA PRO A 31 -8.834 -0.689 -2.980 1.00 33.13 C ATOM 435 C PRO A 31 -9.289 -1.974 -2.297 1.00 33.54 C ATOM 436 O PRO A 31 -8.475 -2.843 -1.980 1.00 61.13 O ATOM 437 CB PRO A 31 -8.919 -0.832 -4.501 1.00 63.34 C ATOM 438 CG PRO A 31 -7.549 -1.243 -4.921 1.00 13.15 C ATOM 439 CD PRO A 31 -6.605 -0.572 -3.962 1.00 60.42 C ATOM 0 HA PRO A 31 -9.478 0.092 -2.576 1.00 33.13 H new ATOM 0 HB2 PRO A 31 -9.661 -1.577 -4.788 1.00 63.34 H new ATOM 0 HB3 PRO A 31 -9.212 0.107 -4.971 1.00 63.34 H new ATOM 0 HG2 PRO A 31 -7.438 -2.327 -4.884 1.00 13.15 H new ATOM 0 HG3 PRO A 31 -7.347 -0.936 -5.947 1.00 13.15 H new ATOM 0 HD2 PRO A 31 -5.720 -1.181 -3.777 1.00 60.42 H new ATOM 0 HD3 PRO A 31 -6.257 0.387 -4.346 1.00 60.42 H new ATOM 444 N ARG A 32 -10.595 -2.090 -2.075 1.00 22.53 N ATOM 445 CA ARG A 32 -11.157 -3.269 -1.430 1.00 14.13 C ATOM 446 C ARG A 32 -10.688 -4.546 -2.122 1.00 25.00 C ATOM 447 O ARG A 32 -10.464 -4.561 -3.333 1.00 22.04 O ATOM 448 CB ARG A 32 -12.686 -3.203 -1.440 1.00 73.15 C ATOM 449 CG ARG A 32 -13.241 -1.864 -0.985 1.00 62.33 C ATOM 450 CD ARG A 32 -13.691 -1.017 -2.163 1.00 43.54 C ATOM 451 NE ARG A 32 -14.818 -0.153 -1.818 1.00 34.31 N ATOM 452 CZ ARG A 32 -15.478 0.585 -2.705 1.00 14.03 C ATOM 453 NH1 ARG A 32 -15.127 0.562 -3.984 1.00 31.31 N ATOM 454 NH2 ARG A 32 -16.492 1.346 -2.313 1.00 34.13 N ATOM 0 H ARG A 32 -11.282 -1.382 -2.333 1.00 22.53 H new ATOM 0 HA ARG A 32 -10.807 -3.287 -0.398 1.00 14.13 H new ATOM 0 HB2 ARG A 32 -13.044 -3.411 -2.448 1.00 73.15 H new ATOM 0 HB3 ARG A 32 -13.079 -3.988 -0.794 1.00 73.15 H new ATOM 0 HG2 ARG A 32 -14.082 -2.028 -0.311 1.00 62.33 H new ATOM 0 HG3 ARG A 32 -12.480 -1.327 -0.419 1.00 62.33 H new ATOM 0 HD2 ARG A 32 -12.858 -0.405 -2.509 1.00 43.54 H new ATOM 0 HD3 ARG A 32 -13.973 -1.668 -2.990 1.00 43.54 H new ATOM 0 HE ARG A 32 -15.115 -0.114 -0.843 1.00 34.31 H new ATOM 0 HH11 ARG A 32 -14.349 -0.023 -4.289 1.00 31.31 H new ATOM 0 HH12 ARG A 32 -15.635 1.129 -4.663 1.00 31.31 H new ATOM 0 HH21 ARG A 32 -16.765 1.365 -1.331 1.00 34.13 H new ATOM 0 HH22 ARG A 32 -16.998 1.912 -2.994 1.00 34.13 H new ATOM 465 N GLY A 33 -10.540 -5.614 -1.347 1.00 14.00 N ATOM 466 CA GLY A 33 -10.098 -6.880 -1.904 1.00 23.44 C ATOM 467 C GLY A 33 -8.591 -7.041 -1.851 1.00 12.12 C ATOM 468 O GLY A 33 -8.075 -8.156 -1.945 1.00 10.42 O ATOM 0 H GLY A 33 -10.718 -5.627 -0.343 1.00 14.00 H new ATOM 0 HA2 GLY A 33 -10.567 -7.698 -1.357 1.00 23.44 H new ATOM 0 HA3 GLY A 33 -10.432 -6.955 -2.939 1.00 23.44 H new ATOM 472 N SER A 34 -7.883 -5.926 -1.702 1.00 53.11 N ATOM 473 CA SER A 34 -6.426 -5.949 -1.642 1.00 51.21 C ATOM 474 C SER A 34 -5.906 -4.891 -0.675 1.00 11.21 C ATOM 475 O SER A 34 -6.658 -4.033 -0.212 1.00 2.25 O ATOM 476 CB SER A 34 -5.835 -5.717 -3.035 1.00 20.44 C ATOM 477 OG SER A 34 -6.024 -6.852 -3.863 1.00 64.32 O ATOM 0 H SER A 34 -8.294 -4.996 -1.621 1.00 53.11 H new ATOM 0 HA SER A 34 -6.116 -6.930 -1.281 1.00 51.21 H new ATOM 0 HB2 SER A 34 -6.305 -4.846 -3.493 1.00 20.44 H new ATOM 0 HB3 SER A 34 -4.771 -5.497 -2.950 1.00 20.44 H new ATOM 0 HG SER A 34 -5.640 -6.679 -4.748 1.00 64.32 H new ATOM 482 N ARG A 35 -4.614 -4.957 -0.373 1.00 75.24 N ATOM 483 CA ARG A 35 -3.991 -4.006 0.540 1.00 34.11 C ATOM 484 C ARG A 35 -2.604 -3.607 0.048 1.00 70.54 C ATOM 485 O ARG A 35 -1.993 -4.309 -0.759 1.00 61.12 O ATOM 486 CB ARG A 35 -3.892 -4.606 1.943 1.00 4.52 C ATOM 487 CG ARG A 35 -2.699 -5.528 2.131 1.00 1.42 C ATOM 488 CD ARG A 35 -2.914 -6.490 3.289 1.00 64.01 C ATOM 489 NE ARG A 35 -2.805 -5.821 4.583 1.00 73.40 N ATOM 490 CZ ARG A 35 -3.846 -5.327 5.244 1.00 63.13 C ATOM 491 NH1 ARG A 35 -5.065 -5.424 4.736 1.00 72.01 N ATOM 492 NH2 ARG A 35 -3.665 -4.734 6.417 1.00 50.42 N ATOM 0 H ARG A 35 -3.977 -5.660 -0.748 1.00 75.24 H new ATOM 0 HA ARG A 35 -4.615 -3.113 0.576 1.00 34.11 H new ATOM 0 HB2 ARG A 35 -3.833 -3.797 2.671 1.00 4.52 H new ATOM 0 HB3 ARG A 35 -4.806 -5.161 2.156 1.00 4.52 H new ATOM 0 HG2 ARG A 35 -2.527 -6.093 1.215 1.00 1.42 H new ATOM 0 HG3 ARG A 35 -1.804 -4.933 2.312 1.00 1.42 H new ATOM 0 HD2 ARG A 35 -3.898 -6.950 3.200 1.00 64.01 H new ATOM 0 HD3 ARG A 35 -2.180 -7.294 3.234 1.00 64.01 H new ATOM 0 HE ARG A 35 -1.880 -5.728 5.002 1.00 73.40 H new ATOM 0 HH11 ARG A 35 -5.207 -5.879 3.834 1.00 72.01 H new ATOM 0 HH12 ARG A 35 -5.862 -5.044 5.246 1.00 72.01 H new ATOM 0 HH21 ARG A 35 -2.727 -4.658 6.811 1.00 50.42 H new ATOM 0 HH22 ARG A 35 -4.464 -4.354 6.925 1.00 50.42 H new ATOM 503 N CYS A 36 -2.110 -2.476 0.538 1.00 50.14 N ATOM 504 CA CYS A 36 -0.796 -1.980 0.147 1.00 31.33 C ATOM 505 C CYS A 36 0.309 -2.888 0.686 1.00 53.54 C ATOM 506 O CYS A 36 0.601 -2.885 1.881 1.00 60.52 O ATOM 507 CB CYS A 36 -0.592 -0.553 0.659 1.00 35.52 C ATOM 508 SG CYS A 36 0.871 0.282 -0.033 1.00 43.34 S ATOM 0 H CYS A 36 -2.601 -1.884 1.208 1.00 50.14 H new ATOM 0 HA CYS A 36 -0.745 -1.978 -0.942 1.00 31.33 H new ATOM 0 HB2 CYS A 36 -1.478 0.036 0.424 1.00 35.52 H new ATOM 0 HB3 CYS A 36 -0.504 -0.577 1.745 1.00 35.52 H new ATOM 512 N CYS A 37 0.917 -3.661 -0.207 1.00 13.11 N ATOM 513 CA CYS A 37 1.987 -4.574 0.176 1.00 43.01 C ATOM 514 C CYS A 37 3.304 -4.176 -0.484 1.00 43.14 C ATOM 515 O CYS A 37 3.364 -3.971 -1.697 1.00 70.31 O ATOM 516 CB CYS A 37 1.624 -6.010 -0.208 1.00 62.00 C ATOM 517 SG CYS A 37 1.289 -7.098 1.214 1.00 53.13 S ATOM 0 H CYS A 37 0.687 -3.673 -1.201 1.00 13.11 H new ATOM 0 HA CYS A 37 2.111 -4.515 1.257 1.00 43.01 H new ATOM 0 HB2 CYS A 37 0.745 -5.991 -0.852 1.00 62.00 H new ATOM 0 HB3 CYS A 37 2.439 -6.435 -0.793 1.00 62.00 H new ATOM 521 N MET A 38 4.356 -4.069 0.320 1.00 41.24 N ATOM 522 CA MET A 38 5.671 -3.696 -0.187 1.00 72.12 C ATOM 523 C MET A 38 6.270 -4.823 -1.023 1.00 73.03 C ATOM 524 O MET A 38 6.116 -6.004 -0.715 1.00 74.04 O ATOM 525 CB MET A 38 6.609 -3.350 0.971 1.00 11.24 C ATOM 526 CG MET A 38 7.304 -2.008 0.811 1.00 15.00 C ATOM 527 SD MET A 38 9.089 -2.169 0.612 1.00 54.40 S ATOM 528 CE MET A 38 9.558 -0.458 0.364 1.00 20.13 C ATOM 0 H MET A 38 4.324 -4.235 1.326 1.00 41.24 H new ATOM 0 HA MET A 38 5.553 -2.819 -0.823 1.00 72.12 H new ATOM 0 HB2 MET A 38 6.039 -3.346 1.900 1.00 11.24 H new ATOM 0 HB3 MET A 38 7.363 -4.132 1.063 1.00 11.24 H new ATOM 0 HG2 MET A 38 6.891 -1.490 -0.055 1.00 15.00 H new ATOM 0 HG3 MET A 38 7.094 -1.388 1.683 1.00 15.00 H new ATOM 0 HE1 MET A 38 10.637 -0.393 0.226 1.00 20.13 H new ATOM 0 HE2 MET A 38 9.055 -0.067 -0.520 1.00 20.13 H new ATOM 0 HE3 MET A 38 9.268 0.129 1.236 1.00 20.13 H new ATOM 536 N PRO A 39 6.970 -4.451 -2.105 1.00 1.54 N ATOM 537 CA PRO A 39 7.606 -5.415 -3.006 1.00 60.32 C ATOM 538 C PRO A 39 8.795 -6.118 -2.359 1.00 51.21 C ATOM 539 O PRO A 39 9.125 -5.863 -1.201 1.00 41.50 O ATOM 540 CB PRO A 39 8.070 -4.551 -4.180 1.00 44.14 C ATOM 541 CG PRO A 39 8.240 -3.188 -3.604 1.00 44.22 C ATOM 542 CD PRO A 39 7.195 -3.059 -2.531 1.00 54.20 C ATOM 0 HA PRO A 39 6.924 -6.216 -3.292 1.00 60.32 H new ATOM 0 HB2 PRO A 39 9.005 -4.923 -4.600 1.00 44.14 H new ATOM 0 HB3 PRO A 39 7.336 -4.551 -4.986 1.00 44.14 H new ATOM 0 HG2 PRO A 39 9.241 -3.061 -3.191 1.00 44.22 H new ATOM 0 HG3 PRO A 39 8.111 -2.422 -4.369 1.00 44.22 H new ATOM 0 HD2 PRO A 39 7.541 -2.437 -1.706 1.00 54.20 H new ATOM 0 HD3 PRO A 39 6.282 -2.603 -2.912 1.00 54.20 H new