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= -0.971 X(o=-0.97,f=-0.58) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -2.22 K(o=-2.2,f=-0.82) USER MOD Single : A 21 ASN : amide:sc= -1.7 K(o=-1.7,f=-0.2) 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 -0.117 9.692 0.090 1.00 74.03 N ATOM 128 CA PRO A 7 -0.204 8.458 0.875 1.00 15.34 C ATOM 129 C PRO A 7 1.100 7.668 0.861 1.00 53.05 C ATOM 130 O PRO A 7 2.025 7.965 0.106 1.00 64.42 O ATOM 131 CB PRO A 7 -1.316 7.668 0.176 1.00 64.13 C ATOM 132 CG PRO A 7 -1.316 8.177 -1.225 1.00 23.33 C ATOM 133 CD PRO A 7 -0.927 9.628 -1.139 1.00 35.11 C ATOM 0 HA PRO A 7 -0.403 8.659 1.928 1.00 15.34 H new ATOM 0 HB2 PRO A 7 -1.121 6.596 0.208 1.00 64.13 H new ATOM 0 HB3 PRO A 7 -2.280 7.831 0.657 1.00 64.13 H new ATOM 0 HG2 PRO A 7 -0.611 7.620 -1.842 1.00 23.33 H new ATOM 0 HG3 PRO A 7 -2.299 8.063 -1.682 1.00 23.33 H new ATOM 0 HD2 PRO A 7 -0.357 9.944 -2.013 1.00 35.11 H new ATOM 0 HD3 PRO A 7 -1.802 10.276 -1.078 1.00 35.11 H new ATOM 138 N PRO A 8 1.176 6.635 1.713 1.00 74.50 N ATOM 139 CA PRO A 8 2.363 5.780 1.816 1.00 2.14 C ATOM 140 C PRO A 8 2.555 4.904 0.583 1.00 11.24 C ATOM 141 O PRO A 8 3.646 4.840 0.018 1.00 61.15 O ATOM 142 CB PRO A 8 2.073 4.918 3.047 1.00 75.43 C ATOM 143 CG PRO A 8 0.587 4.888 3.146 1.00 32.24 C ATOM 144 CD PRO A 8 0.110 6.222 2.641 1.00 22.52 C ATOM 0 HA PRO A 8 3.281 6.363 1.894 1.00 2.14 H new ATOM 0 HB2 PRO A 8 2.483 3.914 2.933 1.00 75.43 H new ATOM 0 HB3 PRO A 8 2.521 5.345 3.944 1.00 75.43 H new ATOM 0 HG2 PRO A 8 0.173 4.075 2.550 1.00 32.24 H new ATOM 0 HG3 PRO A 8 0.268 4.724 4.175 1.00 32.24 H new ATOM 0 HD2 PRO A 8 -0.853 6.140 2.137 1.00 22.52 H new ATOM 0 HD3 PRO A 8 -0.016 6.938 3.453 1.00 22.52 H new ATOM 149 N CYS A 9 1.486 4.228 0.171 1.00 3.05 N ATOM 150 CA CYS A 9 1.537 3.354 -0.995 1.00 4.41 C ATOM 151 C CYS A 9 2.040 4.111 -2.220 1.00 25.10 C ATOM 152 O CYS A 9 2.595 3.517 -3.144 1.00 35.24 O ATOM 153 CB CYS A 9 0.152 2.768 -1.277 1.00 74.13 C ATOM 154 SG CYS A 9 0.169 0.997 -1.705 1.00 13.52 S ATOM 0 H CYS A 9 0.575 4.269 0.628 1.00 3.05 H new ATOM 0 HA CYS A 9 2.232 2.542 -0.781 1.00 4.41 H new ATOM 0 HB2 CYS A 9 -0.478 2.913 -0.399 1.00 74.13 H new ATOM 0 HB3 CYS A 9 -0.307 3.324 -2.094 1.00 74.13 H new ATOM 158 N GLU A 10 1.843 5.426 -2.220 1.00 21.21 N ATOM 159 CA GLU A 10 2.277 6.263 -3.332 1.00 60.11 C ATOM 160 C GLU A 10 3.769 6.572 -3.231 1.00 15.33 C ATOM 161 O GLU A 10 4.541 6.254 -4.135 1.00 54.20 O ATOM 162 CB GLU A 10 1.476 7.567 -3.361 1.00 34.21 C ATOM 163 CG GLU A 10 1.896 8.514 -4.471 1.00 53.52 C ATOM 164 CD GLU A 10 2.845 9.594 -3.990 1.00 33.31 C ATOM 165 OE1 GLU A 10 2.404 10.474 -3.222 1.00 5.43 O ATOM 166 OE2 GLU A 10 4.032 9.556 -4.381 1.00 5.41 O ATOM 0 H GLU A 10 1.386 5.934 -1.463 1.00 21.21 H new ATOM 0 HA GLU A 10 2.099 5.715 -4.257 1.00 60.11 H new ATOM 0 HB2 GLU A 10 0.418 7.331 -3.477 1.00 34.21 H new ATOM 0 HB3 GLU A 10 1.587 8.073 -2.402 1.00 34.21 H new ATOM 0 HG2 GLU A 10 2.374 7.944 -5.268 1.00 53.52 H new ATOM 0 HG3 GLU A 10 1.009 8.980 -4.900 1.00 53.52 H new ATOM 171 N ASP A 11 4.164 7.193 -2.125 1.00 30.14 N ATOM 172 CA ASP A 11 5.562 7.545 -1.905 1.00 2.44 C ATOM 173 C ASP A 11 6.467 6.337 -2.123 1.00 41.34 C ATOM 174 O ASP A 11 7.342 6.353 -2.991 1.00 55.40 O ATOM 175 CB ASP A 11 5.754 8.093 -0.489 1.00 63.33 C ATOM 176 CG ASP A 11 6.060 9.579 -0.480 1.00 53.11 C ATOM 177 OD1 ASP A 11 5.105 10.379 -0.540 1.00 44.42 O ATOM 178 OD2 ASP A 11 7.254 9.939 -0.414 1.00 11.02 O ATOM 0 H ASP A 11 3.537 7.463 -1.367 1.00 30.14 H new ATOM 0 HA ASP A 11 5.836 8.316 -2.626 1.00 2.44 H new ATOM 0 HB2 ASP A 11 4.853 7.907 0.095 1.00 63.33 H new ATOM 0 HB3 ASP A 11 6.567 7.555 -0.001 1.00 63.33 H new ATOM 182 N VAL A 12 6.253 5.292 -1.331 1.00 23.35 N ATOM 183 CA VAL A 12 7.050 4.075 -1.438 1.00 33.15 C ATOM 184 C VAL A 12 6.701 3.299 -2.703 1.00 3.13 C ATOM 185 O VAL A 12 7.410 2.372 -3.090 1.00 43.12 O ATOM 186 CB VAL A 12 6.845 3.162 -0.215 1.00 61.33 C ATOM 187 CG1 VAL A 12 7.113 3.924 1.073 1.00 4.11 C ATOM 188 CG2 VAL A 12 5.442 2.577 -0.215 1.00 42.53 C ATOM 0 H VAL A 12 5.534 5.263 -0.608 1.00 23.35 H new ATOM 0 HA VAL A 12 8.095 4.383 -1.481 1.00 33.15 H new ATOM 0 HB VAL A 12 7.557 2.339 -0.276 1.00 61.33 H new ATOM 0 HG11 VAL A 12 6.963 3.262 1.926 1.00 4.11 H new ATOM 0 HG12 VAL A 12 8.140 4.288 1.073 1.00 4.11 H new ATOM 0 HG13 VAL A 12 6.428 4.769 1.145 1.00 4.11 H new ATOM 0 HG21 VAL A 12 5.316 1.935 0.656 1.00 42.53 H new ATOM 0 HG22 VAL A 12 4.711 3.385 -0.179 1.00 42.53 H new ATOM 0 HG23 VAL A 12 5.292 1.992 -1.122 1.00 42.53 H new ATOM 198 N ASN A 13 5.602 3.685 -3.343 1.00 70.22 N ATOM 199 CA ASN A 13 5.157 3.026 -4.566 1.00 2.35 C ATOM 200 C ASN A 13 5.078 1.515 -4.370 1.00 10.25 C ATOM 201 O ASN A 13 5.859 0.760 -4.948 1.00 42.22 O ATOM 202 CB ASN A 13 6.107 3.352 -5.719 1.00 51.55 C ATOM 203 CG ASN A 13 6.058 4.817 -6.112 1.00 32.03 C ATOM 204 OD1 ASN A 13 5.173 5.242 -6.854 1.00 42.11 O ATOM 205 ND2 ASN A 13 7.012 5.594 -5.612 1.00 53.32 N ATOM 0 H ASN A 13 5.003 4.451 -3.035 1.00 70.22 H new ATOM 0 HA ASN A 13 4.161 3.397 -4.808 1.00 2.35 H new ATOM 0 HB2 ASN A 13 7.125 3.089 -5.433 1.00 51.55 H new ATOM 0 HB3 ASN A 13 5.850 2.738 -6.582 1.00 51.55 H new ATOM 0 HD21 ASN A 13 7.031 6.588 -5.839 1.00 53.32 H new ATOM 0 HD22 ASN A 13 7.725 5.197 -5.001 1.00 53.32 H new ATOM 211 N GLY A 14 4.127 1.078 -3.548 1.00 64.23 N ATOM 212 CA GLY A 14 3.963 -0.340 -3.292 1.00 41.20 C ATOM 213 C GLY A 14 2.896 -0.968 -4.167 1.00 22.42 C ATOM 214 O GLY A 14 2.368 -0.322 -5.071 1.00 54.12 O ATOM 0 H GLY A 14 3.468 1.681 -3.056 1.00 64.23 H new ATOM 0 HA2 GLY A 14 4.912 -0.849 -3.461 1.00 41.20 H new ATOM 0 HA3 GLY A 14 3.703 -0.489 -2.244 1.00 41.20 H new ATOM 218 N GLN A 15 2.581 -2.231 -3.899 1.00 11.13 N ATOM 219 CA GLN A 15 1.572 -2.947 -4.671 1.00 52.12 C ATOM 220 C GLN A 15 0.310 -3.169 -3.845 1.00 15.44 C ATOM 221 O GLN A 15 0.305 -2.964 -2.630 1.00 44.23 O ATOM 222 CB GLN A 15 2.124 -4.290 -5.152 1.00 64.32 C ATOM 223 CG GLN A 15 2.459 -4.313 -6.634 1.00 30.53 C ATOM 224 CD GLN A 15 2.421 -5.711 -7.218 1.00 13.32 C ATOM 225 OE1 GLN A 15 1.638 -5.997 -8.125 1.00 62.11 O ATOM 226 NE2 GLN A 15 3.268 -6.593 -6.701 1.00 30.41 N ATOM 0 H GLN A 15 3.010 -2.780 -3.153 1.00 11.13 H new ATOM 0 HA GLN A 15 1.315 -2.337 -5.537 1.00 52.12 H new ATOM 0 HB2 GLN A 15 3.021 -4.530 -4.581 1.00 64.32 H new ATOM 0 HB3 GLN A 15 1.393 -5.071 -4.941 1.00 64.32 H new ATOM 0 HG2 GLN A 15 1.754 -3.679 -7.172 1.00 30.53 H new ATOM 0 HG3 GLN A 15 3.451 -3.887 -6.785 1.00 30.53 H new ATOM 0 HE21 GLN A 15 3.900 -6.314 -5.950 1.00 30.41 H new ATOM 0 HE22 GLN A 15 3.287 -7.550 -7.054 1.00 30.41 H new ATOM 233 N CYS A 16 -0.760 -3.592 -4.509 1.00 21.42 N ATOM 234 CA CYS A 16 -2.029 -3.843 -3.837 1.00 2.11 C ATOM 235 C CYS A 16 -2.419 -5.314 -3.941 1.00 15.21 C ATOM 236 O CYS A 16 -2.832 -5.784 -5.001 1.00 42.14 O ATOM 237 CB CYS A 16 -3.131 -2.969 -4.440 1.00 10.04 C ATOM 238 SG CYS A 16 -2.844 -1.179 -4.255 1.00 43.33 S ATOM 0 H CYS A 16 -0.773 -3.768 -5.514 1.00 21.42 H new ATOM 0 HA CYS A 16 -1.909 -3.591 -2.783 1.00 2.11 H new ATOM 0 HB2 CYS A 16 -3.227 -3.203 -5.500 1.00 10.04 H new ATOM 0 HB3 CYS A 16 -4.081 -3.225 -3.970 1.00 10.04 H new ATOM 242 N GLN A 17 -2.285 -6.036 -2.834 1.00 61.10 N ATOM 243 CA GLN A 17 -2.622 -7.455 -2.800 1.00 41.23 C ATOM 244 C GLN A 17 -3.121 -7.863 -1.419 1.00 31.33 C ATOM 245 O GLN A 17 -2.929 -7.158 -0.428 1.00 65.53 O ATOM 246 CB GLN A 17 -1.405 -8.298 -3.187 1.00 13.54 C ATOM 247 CG GLN A 17 -0.094 -7.530 -3.148 1.00 74.31 C ATOM 248 CD GLN A 17 1.084 -8.366 -3.608 1.00 23.14 C ATOM 249 OE1 GLN A 17 1.601 -8.177 -4.710 1.00 24.02 O ATOM 250 NE2 GLN A 17 1.517 -9.293 -2.762 1.00 74.31 N ATOM 0 H GLN A 17 -1.945 -5.662 -1.948 1.00 61.10 H new ATOM 0 HA GLN A 17 -3.421 -7.631 -3.520 1.00 41.23 H new ATOM 0 HB2 GLN A 17 -1.336 -9.152 -2.513 1.00 13.54 H new ATOM 0 HB3 GLN A 17 -1.554 -8.696 -4.191 1.00 13.54 H new ATOM 0 HG2 GLN A 17 -0.176 -6.646 -3.780 1.00 74.31 H new ATOM 0 HG3 GLN A 17 0.088 -7.180 -2.132 1.00 74.31 H new ATOM 0 HE21 GLN A 17 1.058 -9.414 -1.859 1.00 74.31 H new ATOM 0 HE22 GLN A 17 2.309 -9.884 -3.015 1.00 74.31 H new ATOM 257 N PRO A 18 -3.777 -9.031 -1.349 1.00 11.44 N ATOM 258 CA PRO A 18 -4.318 -9.559 -0.092 1.00 13.43 C ATOM 259 C PRO A 18 -3.222 -10.008 0.868 1.00 61.30 C ATOM 260 O PRO A 18 -2.040 -9.757 0.634 1.00 65.13 O ATOM 261 CB PRO A 18 -5.155 -10.759 -0.544 1.00 11.02 C ATOM 262 CG PRO A 18 -4.545 -11.183 -1.836 1.00 13.50 C ATOM 263 CD PRO A 18 -4.044 -9.924 -2.488 1.00 63.32 C ATOM 0 HA PRO A 18 -4.885 -8.806 0.456 1.00 13.43 H new ATOM 0 HB2 PRO A 18 -5.123 -11.563 0.191 1.00 11.02 H new ATOM 0 HB3 PRO A 18 -6.202 -10.485 -0.672 1.00 11.02 H new ATOM 0 HG2 PRO A 18 -3.730 -11.888 -1.671 1.00 13.50 H new ATOM 0 HG3 PRO A 18 -5.278 -11.685 -2.468 1.00 13.50 H new ATOM 0 HD2 PRO A 18 -3.144 -10.107 -3.075 1.00 63.32 H new ATOM 0 HD3 PRO A 18 -4.785 -9.500 -3.165 1.00 63.32 H new ATOM 268 N ARG A 19 -3.621 -10.670 1.948 1.00 54.31 N ATOM 269 CA ARG A 19 -2.671 -11.152 2.944 1.00 11.41 C ATOM 270 C ARG A 19 -2.092 -12.504 2.535 1.00 43.04 C ATOM 271 O ARG A 19 -1.146 -12.996 3.147 1.00 0.13 O ATOM 272 CB ARG A 19 -3.348 -11.268 4.310 1.00 4.43 C ATOM 273 CG ARG A 19 -4.131 -10.027 4.709 1.00 12.55 C ATOM 274 CD ARG A 19 -5.516 -10.386 5.227 1.00 11.32 C ATOM 275 NE ARG A 19 -6.522 -9.407 4.823 1.00 64.44 N ATOM 276 CZ ARG A 19 -7.152 -9.440 3.655 1.00 3.32 C ATOM 277 NH1 ARG A 19 -6.884 -10.398 2.780 1.00 72.33 N ATOM 278 NH2 ARG A 19 -8.056 -8.513 3.360 1.00 62.54 N ATOM 0 H ARG A 19 -4.596 -10.885 2.156 1.00 54.31 H new ATOM 0 HA ARG A 19 -1.855 -10.432 3.010 1.00 11.41 H new ATOM 0 HB2 ARG A 19 -4.022 -12.125 4.301 1.00 4.43 H new ATOM 0 HB3 ARG A 19 -2.589 -11.467 5.067 1.00 4.43 H new ATOM 0 HG2 ARG A 19 -3.584 -9.481 5.478 1.00 12.55 H new ATOM 0 HG3 ARG A 19 -4.223 -9.362 3.851 1.00 12.55 H new ATOM 0 HD2 ARG A 19 -5.798 -11.371 4.855 1.00 11.32 H new ATOM 0 HD3 ARG A 19 -5.490 -10.452 6.315 1.00 11.32 H new ATOM 0 HE ARG A 19 -6.753 -8.657 5.474 1.00 64.44 H new ATOM 0 HH11 ARG A 19 -6.192 -11.113 3.003 1.00 72.33 H new ATOM 0 HH12 ARG A 19 -7.370 -10.420 1.883 1.00 72.33 H new ATOM 0 HH21 ARG A 19 -8.267 -7.775 4.031 1.00 62.54 H new ATOM 0 HH22 ARG A 19 -8.539 -8.539 2.462 1.00 62.54 H new ATOM 289 N GLY A 20 -2.669 -13.097 1.495 1.00 72.12 N ATOM 290 CA GLY A 20 -2.198 -14.386 1.022 1.00 60.22 C ATOM 291 C GLY A 20 -0.962 -14.268 0.151 1.00 4.53 C ATOM 292 O GLY A 20 -0.949 -14.736 -0.986 1.00 15.11 O ATOM 0 H GLY A 20 -3.454 -12.709 0.972 1.00 72.12 H new ATOM 0 HA2 GLY A 20 -1.976 -15.025 1.877 1.00 60.22 H new ATOM 0 HA3 GLY A 20 -2.992 -14.874 0.457 1.00 60.22 H new ATOM 296 N ASN A 21 0.079 -13.638 0.688 1.00 74.12 N ATOM 297 CA ASN A 21 1.324 -13.458 -0.049 1.00 4.22 C ATOM 298 C ASN A 21 2.464 -13.088 0.894 1.00 24.44 C ATOM 299 O ASN A 21 2.256 -12.535 1.974 1.00 42.40 O ATOM 300 CB ASN A 21 1.158 -12.374 -1.116 1.00 22.03 C ATOM 301 CG ASN A 21 0.152 -11.314 -0.712 1.00 1.00 C ATOM 302 OD1 ASN A 21 0.405 -10.515 0.190 1.00 24.22 O ATOM 303 ND2 ASN A 21 -0.996 -11.302 -1.379 1.00 33.45 N ATOM 0 H ASN A 21 0.084 -13.245 1.629 1.00 74.12 H new ATOM 0 HA ASN A 21 1.569 -14.402 -0.536 1.00 4.22 H new ATOM 0 HB2 ASN A 21 2.123 -11.903 -1.304 1.00 22.03 H new ATOM 0 HB3 ASN A 21 0.840 -12.835 -2.052 1.00 22.03 H new ATOM 0 HD21 ASN A 21 -1.711 -10.611 -1.151 1.00 33.45 H new ATOM 0 HD22 ASN A 21 -1.163 -11.983 -2.119 1.00 33.45 H new ATOM 309 N PRO A 22 3.701 -13.400 0.479 1.00 32.22 N ATOM 310 CA PRO A 22 4.900 -13.109 1.271 1.00 45.21 C ATOM 311 C PRO A 22 5.196 -11.615 1.346 1.00 44.41 C ATOM 312 O PRO A 22 6.010 -11.172 2.158 1.00 2.24 O ATOM 313 CB PRO A 22 6.013 -13.836 0.512 1.00 45.22 C ATOM 314 CG PRO A 22 5.520 -13.924 -0.892 1.00 5.31 C ATOM 315 CD PRO A 22 4.025 -14.060 -0.798 1.00 25.53 C ATOM 0 HA PRO A 22 4.791 -13.431 2.307 1.00 45.21 H new ATOM 0 HB2 PRO A 22 6.953 -13.288 0.568 1.00 45.22 H new ATOM 0 HB3 PRO A 22 6.196 -14.826 0.930 1.00 45.22 H new ATOM 0 HG2 PRO A 22 5.796 -13.035 -1.459 1.00 5.31 H new ATOM 0 HG3 PRO A 22 5.958 -14.779 -1.407 1.00 5.31 H new ATOM 0 HD2 PRO A 22 3.524 -13.578 -1.638 1.00 25.53 H new ATOM 0 HD3 PRO A 22 3.716 -15.105 -0.800 1.00 25.53 H new ATOM 320 N CYS A 23 4.531 -10.841 0.494 1.00 41.15 N ATOM 321 CA CYS A 23 4.723 -9.395 0.463 1.00 14.54 C ATOM 322 C CYS A 23 4.604 -8.801 1.865 1.00 72.33 C ATOM 323 O CYS A 23 3.780 -9.240 2.669 1.00 51.41 O ATOM 324 CB CYS A 23 3.698 -8.745 -0.467 1.00 4.41 C ATOM 325 SG CYS A 23 4.329 -7.291 -1.367 1.00 21.52 S ATOM 0 H CYS A 23 3.854 -11.191 -0.184 1.00 41.15 H new ATOM 0 HA CYS A 23 5.726 -9.193 0.086 1.00 14.54 H new ATOM 0 HB2 CYS A 23 3.357 -9.486 -1.189 1.00 4.41 H new ATOM 0 HB3 CYS A 23 2.829 -8.447 0.119 1.00 4.41 H new ATOM 329 N LEU A 24 5.430 -7.802 2.149 1.00 42.00 N ATOM 330 CA LEU A 24 5.420 -7.145 3.452 1.00 32.31 C ATOM 331 C LEU A 24 4.271 -6.147 3.549 1.00 64.13 C ATOM 332 O LEU A 24 4.367 -5.026 3.052 1.00 23.23 O ATOM 333 CB LEU A 24 6.750 -6.436 3.699 1.00 44.21 C ATOM 334 CG LEU A 24 6.910 -5.764 5.064 1.00 43.24 C ATOM 335 CD1 LEU A 24 6.305 -4.369 5.047 1.00 54.51 C ATOM 336 CD2 LEU A 24 6.269 -6.612 6.153 1.00 24.24 C ATOM 0 H LEU A 24 6.117 -7.428 1.494 1.00 42.00 H new ATOM 0 HA LEU A 24 5.278 -7.910 4.216 1.00 32.31 H new ATOM 0 HB2 LEU A 24 7.554 -7.162 3.578 1.00 44.21 H new ATOM 0 HB3 LEU A 24 6.884 -5.679 2.926 1.00 44.21 H new ATOM 0 HG LEU A 24 7.974 -5.673 5.280 1.00 43.24 H new ATOM 0 HD11 LEU A 24 6.428 -3.907 6.026 1.00 54.51 H new ATOM 0 HD12 LEU A 24 6.809 -3.763 4.294 1.00 54.51 H new ATOM 0 HD13 LEU A 24 5.244 -4.436 4.808 1.00 54.51 H new ATOM 0 HD21 LEU A 24 6.392 -6.119 7.117 1.00 24.24 H new ATOM 0 HD22 LEU A 24 5.207 -6.734 5.941 1.00 24.24 H new ATOM 0 HD23 LEU A 24 6.748 -7.590 6.182 1.00 24.24 H new ATOM 347 N ARG A 25 3.186 -6.562 4.193 1.00 10.34 N ATOM 348 CA ARG A 25 2.018 -5.704 4.358 1.00 75.53 C ATOM 349 C ARG A 25 2.420 -4.338 4.903 1.00 24.35 C ATOM 350 O ARG A 25 3.099 -4.241 5.928 1.00 54.20 O ATOM 351 CB ARG A 25 1.002 -6.360 5.294 1.00 74.44 C ATOM 352 CG ARG A 25 -0.218 -6.913 4.575 1.00 11.34 C ATOM 353 CD ARG A 25 -0.044 -8.385 4.232 1.00 41.25 C ATOM 354 NE ARG A 25 -0.043 -9.229 5.425 1.00 44.21 N ATOM 355 CZ ARG A 25 0.311 -10.509 5.418 1.00 22.42 C ATOM 356 NH1 ARG A 25 0.691 -11.089 4.289 1.00 72.53 N ATOM 357 NH2 ARG A 25 0.286 -11.211 6.544 1.00 44.42 N ATOM 0 H ARG A 25 3.091 -7.488 4.610 1.00 10.34 H new ATOM 0 HA ARG A 25 1.560 -5.565 3.378 1.00 75.53 H new ATOM 0 HB2 ARG A 25 1.490 -7.168 5.838 1.00 74.44 H new ATOM 0 HB3 ARG A 25 0.677 -5.629 6.034 1.00 74.44 H new ATOM 0 HG2 ARG A 25 -1.100 -6.787 5.203 1.00 11.34 H new ATOM 0 HG3 ARG A 25 -0.392 -6.344 3.662 1.00 11.34 H new ATOM 0 HD2 ARG A 25 -0.848 -8.699 3.566 1.00 41.25 H new ATOM 0 HD3 ARG A 25 0.891 -8.523 3.690 1.00 41.25 H new ATOM 0 HE ARG A 25 -0.330 -8.813 6.311 1.00 44.21 H new ATOM 0 HH11 ARG A 25 0.712 -10.552 3.422 1.00 72.53 H new ATOM 0 HH12 ARG A 25 0.962 -12.072 4.287 1.00 72.53 H new ATOM 0 HH21 ARG A 25 -0.005 -10.767 7.415 1.00 44.42 H new ATOM 0 HH22 ARG A 25 0.558 -12.194 6.538 1.00 44.42 H new ATOM 368 N LEU A 26 2.000 -3.282 4.215 1.00 14.45 N ATOM 369 CA LEU A 26 2.316 -1.921 4.631 1.00 14.15 C ATOM 370 C LEU A 26 1.156 -1.305 5.408 1.00 71.41 C ATOM 371 O LEU A 26 1.219 -1.167 6.628 1.00 23.14 O ATOM 372 CB LEU A 26 2.645 -1.057 3.412 1.00 53.33 C ATOM 373 CG LEU A 26 4.079 -1.148 2.891 1.00 41.24 C ATOM 374 CD1 LEU A 26 4.090 -1.264 1.375 1.00 11.40 C ATOM 375 CD2 LEU A 26 4.887 0.060 3.341 1.00 31.03 C ATOM 0 H LEU A 26 1.439 -3.343 3.365 1.00 14.45 H new ATOM 0 HA LEU A 26 3.187 -1.961 5.286 1.00 14.15 H new ATOM 0 HB2 LEU A 26 1.968 -1.332 2.603 1.00 53.33 H new ATOM 0 HB3 LEU A 26 2.436 -0.017 3.662 1.00 53.33 H new ATOM 0 HG LEU A 26 4.540 -2.044 3.306 1.00 41.24 H new ATOM 0 HD11 LEU A 26 5.119 -1.328 1.022 1.00 11.40 H new ATOM 0 HD12 LEU A 26 3.547 -2.160 1.075 1.00 11.40 H new ATOM 0 HD13 LEU A 26 3.611 -0.387 0.940 1.00 11.40 H new ATOM 0 HD21 LEU A 26 5.905 -0.021 2.961 1.00 31.03 H new ATOM 0 HD22 LEU A 26 4.427 0.970 2.955 1.00 31.03 H new ATOM 0 HD23 LEU A 26 4.908 0.098 4.430 1.00 31.03 H new ATOM 386 N ARG A 27 0.099 -0.939 4.691 1.00 73.23 N ATOM 387 CA ARG A 27 -1.075 -0.340 5.312 1.00 41.34 C ATOM 388 C ARG A 27 -2.303 -0.494 4.419 1.00 24.24 C ATOM 389 O ARG A 27 -2.241 -1.133 3.369 1.00 53.44 O ATOM 390 CB ARG A 27 -0.826 1.143 5.601 1.00 72.55 C ATOM 391 CG ARG A 27 -0.105 1.393 6.915 1.00 33.13 C ATOM 392 CD ARG A 27 1.360 1.733 6.692 1.00 23.33 C ATOM 393 NE ARG A 27 2.162 1.521 7.894 1.00 11.51 N ATOM 394 CZ ARG A 27 2.096 2.301 8.968 1.00 0.11 C ATOM 395 NH1 ARG A 27 1.271 3.338 8.988 1.00 14.45 N ATOM 396 NH2 ARG A 27 2.856 2.042 10.025 1.00 71.22 N ATOM 0 H ARG A 27 0.032 -1.047 3.679 1.00 73.23 H new ATOM 0 HA ARG A 27 -1.262 -0.861 6.251 1.00 41.34 H new ATOM 0 HB2 ARG A 27 -0.240 1.570 4.787 1.00 72.55 H new ATOM 0 HB3 ARG A 27 -1.781 1.668 5.615 1.00 72.55 H new ATOM 0 HG2 ARG A 27 -0.592 2.209 7.448 1.00 33.13 H new ATOM 0 HG3 ARG A 27 -0.182 0.508 7.547 1.00 33.13 H new ATOM 0 HD2 ARG A 27 1.754 1.121 5.881 1.00 23.33 H new ATOM 0 HD3 ARG A 27 1.447 2.773 6.378 1.00 23.33 H new ATOM 0 HE ARG A 27 2.808 0.732 7.910 1.00 11.51 H new ATOM 0 HH11 ARG A 27 0.685 3.539 8.178 1.00 14.45 H new ATOM 0 HH12 ARG A 27 1.222 3.935 9.814 1.00 14.45 H new ATOM 0 HH21 ARG A 27 3.491 1.244 10.013 1.00 71.22 H new ATOM 0 HH22 ARG A 27 2.805 2.641 10.849 1.00 71.22 H new ATOM 407 N GLY A 28 -3.417 0.095 4.844 1.00 71.22 N ATOM 408 CA GLY A 28 -4.642 0.010 4.071 1.00 1.12 C ATOM 409 C GLY A 28 -4.766 1.130 3.057 1.00 55.12 C ATOM 410 O GLY A 28 -5.834 1.723 2.907 1.00 61.11 O ATOM 0 H GLY A 28 -3.493 0.629 5.710 1.00 71.22 H new ATOM 0 HA2 GLY A 28 -4.676 -0.949 3.554 1.00 1.12 H new ATOM 0 HA3 GLY A 28 -5.497 0.039 4.746 1.00 1.12 H new ATOM 414 N ALA A 29 -3.672 1.419 2.361 1.00 54.01 N ATOM 415 CA ALA A 29 -3.664 2.474 1.356 1.00 44.15 C ATOM 416 C ALA A 29 -3.943 1.911 -0.034 1.00 61.13 C ATOM 417 O ALA A 29 -3.363 2.359 -1.024 1.00 71.44 O ATOM 418 CB ALA A 29 -2.332 3.209 1.372 1.00 34.32 C ATOM 0 H ALA A 29 -2.780 0.937 2.475 1.00 54.01 H new ATOM 0 HA ALA A 29 -4.458 3.179 1.600 1.00 44.15 H new ATOM 0 HB1 ALA A 29 -2.341 3.994 0.616 1.00 34.32 H new ATOM 0 HB2 ALA A 29 -2.173 3.653 2.355 1.00 34.32 H new ATOM 0 HB3 ALA A 29 -1.526 2.507 1.157 1.00 34.32 H new ATOM 424 N CYS A 30 -4.831 0.925 -0.100 1.00 41.34 N ATOM 425 CA CYS A 30 -5.185 0.299 -1.369 1.00 41.50 C ATOM 426 C CYS A 30 -6.695 0.110 -1.479 1.00 52.53 C ATOM 427 O CYS A 30 -7.427 0.162 -0.489 1.00 75.55 O ATOM 428 CB CYS A 30 -4.480 -1.050 -1.509 1.00 73.31 C ATOM 429 SG CYS A 30 -2.833 -0.953 -2.284 1.00 4.22 S ATOM 0 H CYS A 30 -5.319 0.542 0.710 1.00 41.34 H new ATOM 0 HA CYS A 30 -4.859 0.957 -2.174 1.00 41.50 H new ATOM 0 HB2 CYS A 30 -4.379 -1.499 -0.521 1.00 73.31 H new ATOM 0 HB3 CYS A 30 -5.109 -1.717 -2.099 1.00 73.31 H new ATOM 433 N PRO A 31 -7.176 -0.114 -2.711 1.00 60.22 N ATOM 434 CA PRO A 31 -8.603 -0.315 -2.980 1.00 32.11 C ATOM 435 C PRO A 31 -9.113 -1.644 -2.432 1.00 55.22 C ATOM 436 O PRO A 31 -8.335 -2.568 -2.192 1.00 43.12 O ATOM 437 CB PRO A 31 -8.682 -0.301 -4.509 1.00 24.24 C ATOM 438 CG PRO A 31 -7.325 -0.721 -4.962 1.00 0.54 C ATOM 439 CD PRO A 31 -6.362 -0.188 -3.937 1.00 12.45 C ATOM 0 HA PRO A 31 -9.220 0.446 -2.502 1.00 32.11 H new ATOM 0 HB2 PRO A 31 -9.450 -0.984 -4.872 1.00 24.24 H new ATOM 0 HB3 PRO A 31 -8.935 0.691 -4.883 1.00 24.24 H new ATOM 0 HG2 PRO A 31 -7.256 -1.806 -5.034 1.00 0.54 H new ATOM 0 HG3 PRO A 31 -7.103 -0.321 -5.951 1.00 0.54 H new ATOM 0 HD2 PRO A 31 -5.504 -0.848 -3.810 1.00 12.45 H new ATOM 0 HD3 PRO A 31 -5.973 0.790 -4.221 1.00 12.45 H new ATOM 444 N ARG A 32 -10.425 -1.735 -2.240 1.00 11.03 N ATOM 445 CA ARG A 32 -11.038 -2.951 -1.721 1.00 73.33 C ATOM 446 C ARG A 32 -10.578 -4.172 -2.512 1.00 35.23 C ATOM 447 O ARG A 32 -10.361 -4.098 -3.720 1.00 51.33 O ATOM 448 CB ARG A 32 -12.563 -2.841 -1.775 1.00 14.24 C ATOM 449 CG ARG A 32 -13.101 -1.543 -1.197 1.00 32.34 C ATOM 450 CD ARG A 32 -13.489 -0.563 -2.293 1.00 35.03 C ATOM 451 NE ARG A 32 -14.606 0.291 -1.895 1.00 13.04 N ATOM 452 CZ ARG A 32 -14.973 1.378 -2.562 1.00 41.33 C ATOM 453 NH1 ARG A 32 -14.317 1.741 -3.656 1.00 4.40 N ATOM 454 NH2 ARG A 32 -16.000 2.104 -2.138 1.00 32.31 N ATOM 0 H ARG A 32 -11.083 -0.981 -2.436 1.00 11.03 H new ATOM 0 HA ARG A 32 -10.725 -3.072 -0.684 1.00 73.33 H new ATOM 0 HB2 ARG A 32 -12.889 -2.930 -2.811 1.00 14.24 H new ATOM 0 HB3 ARG A 32 -12.999 -3.679 -1.231 1.00 14.24 H new ATOM 0 HG2 ARG A 32 -13.969 -1.754 -0.572 1.00 32.34 H new ATOM 0 HG3 ARG A 32 -12.347 -1.090 -0.553 1.00 32.34 H new ATOM 0 HD2 ARG A 32 -12.629 0.058 -2.544 1.00 35.03 H new ATOM 0 HD3 ARG A 32 -13.758 -1.115 -3.194 1.00 35.03 H new ATOM 0 HE ARG A 32 -15.132 0.038 -1.059 1.00 13.04 H new ATOM 0 HH11 ARG A 32 -13.529 1.184 -3.986 1.00 4.40 H new ATOM 0 HH12 ARG A 32 -14.601 2.577 -4.167 1.00 4.40 H new ATOM 0 HH21 ARG A 32 -16.508 1.827 -1.298 1.00 32.31 H new ATOM 0 HH22 ARG A 32 -16.281 2.939 -2.652 1.00 32.31 H new ATOM 465 N GLY A 33 -10.430 -5.299 -1.819 1.00 72.31 N ATOM 466 CA GLY A 33 -9.995 -6.520 -2.472 1.00 0.12 C ATOM 467 C GLY A 33 -8.505 -6.757 -2.322 1.00 75.31 C ATOM 468 O GLY A 33 -8.035 -7.887 -2.455 1.00 31.04 O ATOM 0 H GLY A 33 -10.604 -5.387 -0.818 1.00 72.31 H new ATOM 0 HA2 GLY A 33 -10.539 -7.367 -2.053 1.00 0.12 H new ATOM 0 HA3 GLY A 33 -10.248 -6.472 -3.531 1.00 0.12 H new ATOM 472 N SER A 34 -7.761 -5.691 -2.050 1.00 14.34 N ATOM 473 CA SER A 34 -6.315 -5.788 -1.888 1.00 54.41 C ATOM 474 C SER A 34 -5.805 -4.738 -0.905 1.00 13.25 C ATOM 475 O SER A 34 -6.497 -3.763 -0.610 1.00 65.34 O ATOM 476 CB SER A 34 -5.618 -5.619 -3.239 1.00 72.13 C ATOM 477 OG SER A 34 -6.514 -5.119 -4.217 1.00 10.04 O ATOM 0 H SER A 34 -8.135 -4.749 -1.937 1.00 14.34 H new ATOM 0 HA SER A 34 -6.085 -6.776 -1.488 1.00 54.41 H new ATOM 0 HB2 SER A 34 -4.773 -4.938 -3.133 1.00 72.13 H new ATOM 0 HB3 SER A 34 -5.216 -6.578 -3.566 1.00 72.13 H new ATOM 0 HG SER A 34 -6.043 -5.018 -5.071 1.00 10.04 H new ATOM 482 N ARG A 35 -4.593 -4.947 -0.403 1.00 3.20 N ATOM 483 CA ARG A 35 -3.991 -4.020 0.548 1.00 41.04 C ATOM 484 C ARG A 35 -2.578 -3.641 0.117 1.00 62.42 C ATOM 485 O ARG A 35 -1.938 -4.361 -0.651 1.00 24.01 O ATOM 486 CB ARG A 35 -3.961 -4.638 1.947 1.00 53.34 C ATOM 487 CG ARG A 35 -5.308 -5.175 2.404 1.00 62.31 C ATOM 488 CD ARG A 35 -5.179 -6.573 2.991 1.00 40.42 C ATOM 489 NE ARG A 35 -5.005 -6.544 4.440 1.00 45.41 N ATOM 490 CZ ARG A 35 -5.953 -6.159 5.288 1.00 14.01 C ATOM 491 NH1 ARG A 35 -7.138 -5.774 4.832 1.00 23.41 N ATOM 492 NH2 ARG A 35 -5.719 -6.161 6.592 1.00 25.24 N ATOM 0 H ARG A 35 -4.009 -5.749 -0.638 1.00 3.20 H new ATOM 0 HA ARG A 35 -4.600 -3.116 0.571 1.00 41.04 H new ATOM 0 HB2 ARG A 35 -3.232 -5.448 1.962 1.00 53.34 H new ATOM 0 HB3 ARG A 35 -3.618 -3.888 2.659 1.00 53.34 H new ATOM 0 HG2 ARG A 35 -5.735 -4.504 3.149 1.00 62.31 H new ATOM 0 HG3 ARG A 35 -5.998 -5.195 1.561 1.00 62.31 H new ATOM 0 HD2 ARG A 35 -6.068 -7.153 2.744 1.00 40.42 H new ATOM 0 HD3 ARG A 35 -4.330 -7.081 2.534 1.00 40.42 H new ATOM 0 HE ARG A 35 -4.106 -6.835 4.823 1.00 45.41 H new ATOM 0 HH11 ARG A 35 -7.323 -5.773 3.829 1.00 23.41 H new ATOM 0 HH12 ARG A 35 -7.864 -5.479 5.485 1.00 23.41 H new ATOM 0 HH21 ARG A 35 -4.810 -6.458 6.947 1.00 25.24 H new ATOM 0 HH22 ARG A 35 -6.448 -5.865 7.241 1.00 25.24 H new ATOM 503 N CYS A 36 -2.096 -2.507 0.615 1.00 20.21 N ATOM 504 CA CYS A 36 -0.758 -2.032 0.282 1.00 55.33 C ATOM 505 C CYS A 36 0.307 -2.980 0.826 1.00 62.12 C ATOM 506 O CYS A 36 0.368 -3.239 2.028 1.00 41.44 O ATOM 507 CB CYS A 36 -0.540 -0.626 0.843 1.00 61.25 C ATOM 508 SG CYS A 36 0.896 0.243 0.134 1.00 22.15 S ATOM 0 H CYS A 36 -2.613 -1.900 1.251 1.00 20.21 H new ATOM 0 HA CYS A 36 -0.670 -2.000 -0.804 1.00 55.33 H new ATOM 0 HB2 CYS A 36 -1.436 -0.032 0.663 1.00 61.25 H new ATOM 0 HB3 CYS A 36 -0.413 -0.693 1.924 1.00 61.25 H new ATOM 512 N CYS A 37 1.145 -3.493 -0.068 1.00 71.43 N ATOM 513 CA CYS A 37 2.208 -4.412 0.319 1.00 31.42 C ATOM 514 C CYS A 37 3.566 -3.905 -0.157 1.00 21.40 C ATOM 515 O CYS A 37 3.647 -3.073 -1.061 1.00 23.21 O ATOM 516 CB CYS A 37 1.942 -5.805 -0.253 1.00 71.34 C ATOM 517 SG CYS A 37 2.712 -6.101 -1.878 1.00 33.43 S ATOM 0 H CYS A 37 1.108 -3.288 -1.066 1.00 71.43 H new ATOM 0 HA CYS A 37 2.223 -4.471 1.407 1.00 31.42 H new ATOM 0 HB2 CYS A 37 2.308 -6.552 0.452 1.00 71.34 H new ATOM 0 HB3 CYS A 37 0.865 -5.950 -0.341 1.00 71.34 H new ATOM 521 N MET A 38 4.629 -4.414 0.456 1.00 71.34 N ATOM 522 CA MET A 38 5.985 -4.014 0.093 1.00 40.13 C ATOM 523 C MET A 38 6.694 -5.128 -0.670 1.00 22.41 C ATOM 524 O MET A 38 6.958 -6.206 -0.139 1.00 34.35 O ATOM 525 CB MET A 38 6.784 -3.648 1.345 1.00 71.42 C ATOM 526 CG MET A 38 7.496 -2.308 1.241 1.00 12.12 C ATOM 527 SD MET A 38 9.123 -2.443 0.479 1.00 41.23 S ATOM 528 CE MET A 38 10.095 -1.405 1.569 1.00 74.01 C ATOM 0 H MET A 38 4.579 -5.104 1.206 1.00 71.34 H new ATOM 0 HA MET A 38 5.918 -3.140 -0.555 1.00 40.13 H new ATOM 0 HB2 MET A 38 6.111 -3.627 2.202 1.00 71.42 H new ATOM 0 HB3 MET A 38 7.521 -4.428 1.537 1.00 71.42 H new ATOM 0 HG2 MET A 38 6.883 -1.620 0.659 1.00 12.12 H new ATOM 0 HG3 MET A 38 7.600 -1.878 2.237 1.00 12.12 H new ATOM 0 HE1 MET A 38 11.130 -1.387 1.227 1.00 74.01 H new ATOM 0 HE2 MET A 38 9.693 -0.392 1.561 1.00 74.01 H new ATOM 0 HE3 MET A 38 10.054 -1.803 2.583 1.00 74.01 H new ATOM 536 N PRO A 39 7.012 -4.862 -1.947 1.00 53.22 N ATOM 537 CA PRO A 39 7.695 -5.831 -2.810 1.00 3.34 C ATOM 538 C PRO A 39 9.144 -6.055 -2.393 1.00 75.44 C ATOM 539 O PRO A 39 9.608 -5.505 -1.395 1.00 42.32 O ATOM 540 CB PRO A 39 7.630 -5.179 -4.194 1.00 71.12 C ATOM 541 CG PRO A 39 7.515 -3.720 -3.921 1.00 52.04 C ATOM 542 CD PRO A 39 6.726 -3.598 -2.646 1.00 35.41 C ATOM 0 HA PRO A 39 7.231 -6.816 -2.766 1.00 3.34 H new ATOM 0 HB2 PRO A 39 8.522 -5.403 -4.779 1.00 71.12 H new ATOM 0 HB3 PRO A 39 6.775 -5.544 -4.763 1.00 71.12 H new ATOM 0 HG2 PRO A 39 8.499 -3.264 -3.816 1.00 52.04 H new ATOM 0 HG3 PRO A 39 7.012 -3.208 -4.741 1.00 52.04 H new ATOM 0 HD2 PRO A 39 7.040 -2.734 -2.060 1.00 35.41 H new ATOM 0 HD3 PRO A 39 5.660 -3.479 -2.842 1.00 35.41 H new