USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=3 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= -0.931 X(o=-0.93,f=-0.9) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.00068) USER MOD Single : A 17 GLN : amide:sc= -0.0195 K(o=-0.019,f=-1.5) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.8 F(o=-2.3,f=-0.8) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -108:sc= -0.19 (180deg=-0.964) USER MOD ----------------------------------------------------------------- ATOM 127 N PRO A 7 -0.406 9.751 -0.338 1.00 61.14 N ATOM 128 CA PRO A 7 -0.561 8.573 0.518 1.00 23.24 C ATOM 129 C PRO A 7 0.756 7.834 0.732 1.00 60.34 C ATOM 130 O PRO A 7 1.765 8.115 0.084 1.00 23.42 O ATOM 131 CB PRO A 7 -1.545 7.695 -0.259 1.00 64.53 C ATOM 132 CG PRO A 7 -1.375 8.104 -1.682 1.00 75.22 C ATOM 133 CD PRO A 7 -1.043 9.570 -1.654 1.00 12.43 C ATOM 0 HA PRO A 7 -0.904 8.839 1.518 1.00 23.24 H new ATOM 0 HB2 PRO A 7 -1.324 6.636 -0.122 1.00 64.53 H new ATOM 0 HB3 PRO A 7 -2.569 7.853 0.079 1.00 64.53 H new ATOM 0 HG2 PRO A 7 -0.579 7.533 -2.160 1.00 75.22 H new ATOM 0 HG3 PRO A 7 -2.286 7.921 -2.252 1.00 75.22 H new ATOM 0 HD2 PRO A 7 -0.371 9.845 -2.467 1.00 12.43 H new ATOM 0 HD3 PRO A 7 -1.936 10.186 -1.756 1.00 12.43 H new ATOM 138 N PRO A 8 0.751 6.869 1.662 1.00 14.13 N ATOM 139 CA PRO A 8 1.938 6.070 1.982 1.00 72.23 C ATOM 140 C PRO A 8 2.316 5.117 0.853 1.00 33.55 C ATOM 141 O PRO A 8 3.474 5.060 0.437 1.00 74.21 O ATOM 142 CB PRO A 8 1.511 5.283 3.225 1.00 64.54 C ATOM 143 CG PRO A 8 0.027 5.202 3.133 1.00 44.45 C ATOM 144 CD PRO A 8 -0.416 6.480 2.472 1.00 23.34 C ATOM 0 HA PRO A 8 2.819 6.693 2.136 1.00 72.23 H new ATOM 0 HB2 PRO A 8 1.961 4.290 3.239 1.00 64.54 H new ATOM 0 HB3 PRO A 8 1.824 5.787 4.139 1.00 64.54 H new ATOM 0 HG2 PRO A 8 -0.281 4.334 2.551 1.00 44.45 H new ATOM 0 HG3 PRO A 8 -0.421 5.098 4.121 1.00 44.45 H new ATOM 0 HD2 PRO A 8 -1.301 6.327 1.854 1.00 23.34 H new ATOM 0 HD3 PRO A 8 -0.669 7.245 3.206 1.00 23.34 H new ATOM 149 N CYS A 9 1.334 4.369 0.361 1.00 52.22 N ATOM 150 CA CYS A 9 1.563 3.419 -0.720 1.00 64.22 C ATOM 151 C CYS A 9 2.211 4.105 -1.920 1.00 10.14 C ATOM 152 O CYS A 9 2.922 3.472 -2.699 1.00 15.21 O ATOM 153 CB CYS A 9 0.245 2.766 -1.142 1.00 23.42 C ATOM 154 SG CYS A 9 0.393 1.002 -1.574 1.00 63.14 S ATOM 0 H CYS A 9 0.371 4.403 0.695 1.00 52.22 H new ATOM 0 HA CYS A 9 2.242 2.648 -0.354 1.00 64.22 H new ATOM 0 HB2 CYS A 9 -0.476 2.871 -0.331 1.00 23.42 H new ATOM 0 HB3 CYS A 9 -0.158 3.306 -1.999 1.00 23.42 H new ATOM 158 N GLU A 10 1.959 5.403 -2.059 1.00 13.14 N ATOM 159 CA GLU A 10 2.517 6.173 -3.164 1.00 4.42 C ATOM 160 C GLU A 10 3.968 6.555 -2.883 1.00 34.45 C ATOM 161 O GLU A 10 4.854 6.313 -3.703 1.00 41.11 O ATOM 162 CB GLU A 10 1.685 7.434 -3.407 1.00 24.14 C ATOM 163 CG GLU A 10 2.198 8.291 -4.551 1.00 50.33 C ATOM 164 CD GLU A 10 2.755 9.621 -4.081 1.00 22.44 C ATOM 165 OE1 GLU A 10 2.018 10.364 -3.399 1.00 43.30 O ATOM 166 OE2 GLU A 10 3.926 9.917 -4.394 1.00 65.13 O ATOM 0 H GLU A 10 1.373 5.942 -1.421 1.00 13.14 H new ATOM 0 HA GLU A 10 2.490 5.550 -4.058 1.00 4.42 H new ATOM 0 HB2 GLU A 10 0.655 7.145 -3.615 1.00 24.14 H new ATOM 0 HB3 GLU A 10 1.671 8.031 -2.495 1.00 24.14 H new ATOM 0 HG2 GLU A 10 2.974 7.746 -5.088 1.00 50.33 H new ATOM 0 HG3 GLU A 10 1.387 8.470 -5.257 1.00 50.33 H new ATOM 171 N ASP A 11 4.202 7.151 -1.720 1.00 1.23 N ATOM 172 CA ASP A 11 5.544 7.566 -1.330 1.00 22.41 C ATOM 173 C ASP A 11 6.537 6.419 -1.496 1.00 24.12 C ATOM 174 O ASP A 11 7.582 6.577 -2.126 1.00 20.35 O ATOM 175 CB ASP A 11 5.550 8.055 0.120 1.00 15.32 C ATOM 176 CG ASP A 11 5.811 9.544 0.227 1.00 10.41 C ATOM 177 OD1 ASP A 11 4.924 10.332 -0.163 1.00 24.11 O ATOM 178 OD2 ASP A 11 6.904 9.922 0.701 1.00 11.52 O ATOM 0 H ASP A 11 3.480 7.358 -1.030 1.00 1.23 H new ATOM 0 HA ASP A 11 5.848 8.385 -1.983 1.00 22.41 H new ATOM 0 HB2 ASP A 11 4.591 7.823 0.583 1.00 15.32 H new ATOM 0 HB3 ASP A 11 6.313 7.514 0.680 1.00 15.32 H new ATOM 182 N VAL A 12 6.203 5.266 -0.925 1.00 72.01 N ATOM 183 CA VAL A 12 7.063 4.094 -1.010 1.00 60.21 C ATOM 184 C VAL A 12 6.829 3.331 -2.310 1.00 50.01 C ATOM 185 O VAL A 12 7.612 2.458 -2.680 1.00 12.23 O ATOM 186 CB VAL A 12 6.834 3.141 0.177 1.00 2.25 C ATOM 187 CG1 VAL A 12 6.973 3.889 1.495 1.00 74.30 C ATOM 188 CG2 VAL A 12 5.469 2.478 0.073 1.00 44.24 C ATOM 0 H VAL A 12 5.342 5.120 -0.398 1.00 72.01 H new ATOM 0 HA VAL A 12 8.091 4.456 -0.984 1.00 60.21 H new ATOM 0 HB VAL A 12 7.594 2.361 0.146 1.00 2.25 H new ATOM 0 HG11 VAL A 12 6.808 3.200 2.323 1.00 74.30 H new ATOM 0 HG12 VAL A 12 7.975 4.312 1.569 1.00 74.30 H new ATOM 0 HG13 VAL A 12 6.236 4.691 1.538 1.00 74.30 H new ATOM 0 HG21 VAL A 12 5.325 1.808 0.920 1.00 44.24 H new ATOM 0 HG22 VAL A 12 4.692 3.242 0.078 1.00 44.24 H new ATOM 0 HG23 VAL A 12 5.411 1.908 -0.854 1.00 44.24 H new ATOM 198 N ASN A 13 5.746 3.672 -3.001 1.00 1.42 N ATOM 199 CA ASN A 13 5.407 3.020 -4.261 1.00 71.35 C ATOM 200 C ASN A 13 5.403 1.502 -4.104 1.00 40.23 C ATOM 201 O ASN A 13 6.329 0.820 -4.542 1.00 3.25 O ATOM 202 CB ASN A 13 6.398 3.428 -5.353 1.00 53.30 C ATOM 203 CG ASN A 13 6.408 4.926 -5.595 1.00 30.54 C ATOM 204 OD1 ASN A 13 5.588 5.450 -6.348 1.00 75.33 O ATOM 205 ND2 ASN A 13 7.340 5.621 -4.953 1.00 1.23 N ATOM 0 H ASN A 13 5.089 4.396 -2.710 1.00 1.42 H new ATOM 0 HA ASN A 13 4.406 3.341 -4.550 1.00 71.35 H new ATOM 0 HB2 ASN A 13 7.399 3.102 -5.072 1.00 53.30 H new ATOM 0 HB3 ASN A 13 6.144 2.915 -6.280 1.00 53.30 H new ATOM 0 HD21 ASN A 13 7.396 6.632 -5.075 1.00 1.23 H new ATOM 0 HD22 ASN A 13 7.999 5.144 -4.338 1.00 1.23 H new ATOM 211 N GLY A 14 4.352 0.981 -3.478 1.00 22.23 N ATOM 212 CA GLY A 14 4.246 -0.452 -3.275 1.00 11.50 C ATOM 213 C GLY A 14 3.212 -1.091 -4.182 1.00 33.31 C ATOM 214 O GLY A 14 2.862 -0.535 -5.222 1.00 14.51 O ATOM 0 H GLY A 14 3.573 1.525 -3.108 1.00 22.23 H new ATOM 0 HA2 GLY A 14 5.217 -0.914 -3.454 1.00 11.50 H new ATOM 0 HA3 GLY A 14 3.985 -0.650 -2.235 1.00 11.50 H new ATOM 218 N GLN A 15 2.726 -2.264 -3.787 1.00 52.11 N ATOM 219 CA GLN A 15 1.729 -2.980 -4.575 1.00 34.01 C ATOM 220 C GLN A 15 0.436 -3.156 -3.785 1.00 61.34 C ATOM 221 O GLN A 15 0.363 -2.802 -2.608 1.00 51.33 O ATOM 222 CB GLN A 15 2.270 -4.345 -5.002 1.00 15.45 C ATOM 223 CG GLN A 15 2.848 -4.359 -6.408 1.00 52.31 C ATOM 224 CD GLN A 15 3.407 -5.713 -6.796 1.00 15.43 C ATOM 225 OE1 GLN A 15 4.311 -6.236 -6.143 1.00 23.04 O ATOM 226 NE2 GLN A 15 2.870 -6.291 -7.865 1.00 62.10 N ATOM 0 H GLN A 15 3.006 -2.738 -2.928 1.00 52.11 H new ATOM 0 HA GLN A 15 1.512 -2.389 -5.465 1.00 34.01 H new ATOM 0 HB2 GLN A 15 3.042 -4.657 -4.298 1.00 15.45 H new ATOM 0 HB3 GLN A 15 1.467 -5.080 -4.941 1.00 15.45 H new ATOM 0 HG2 GLN A 15 2.072 -4.073 -7.118 1.00 52.31 H new ATOM 0 HG3 GLN A 15 3.637 -3.610 -6.480 1.00 52.31 H new ATOM 0 HE21 GLN A 15 2.123 -5.822 -8.377 1.00 62.10 H new ATOM 0 HE22 GLN A 15 3.205 -7.204 -8.174 1.00 62.10 H new ATOM 233 N CYS A 16 -0.581 -3.704 -4.440 1.00 54.21 N ATOM 234 CA CYS A 16 -1.873 -3.928 -3.801 1.00 23.00 C ATOM 235 C CYS A 16 -2.242 -5.407 -3.821 1.00 74.21 C ATOM 236 O CYS A 16 -2.913 -5.877 -4.740 1.00 73.45 O ATOM 237 CB CYS A 16 -2.960 -3.109 -4.500 1.00 31.02 C ATOM 238 SG CYS A 16 -2.863 -1.318 -4.182 1.00 65.24 S ATOM 0 H CYS A 16 -0.536 -4.002 -5.415 1.00 54.21 H new ATOM 0 HA CYS A 16 -1.797 -3.606 -2.762 1.00 23.00 H new ATOM 0 HB2 CYS A 16 -2.894 -3.280 -5.574 1.00 31.02 H new ATOM 0 HB3 CYS A 16 -3.936 -3.472 -4.178 1.00 31.02 H new ATOM 242 N GLN A 17 -1.799 -6.137 -2.803 1.00 54.40 N ATOM 243 CA GLN A 17 -2.083 -7.564 -2.705 1.00 70.24 C ATOM 244 C GLN A 17 -2.885 -7.875 -1.446 1.00 24.30 C ATOM 245 O GLN A 17 -2.914 -7.098 -0.492 1.00 54.01 O ATOM 246 CB GLN A 17 -0.780 -8.365 -2.705 1.00 31.23 C ATOM 247 CG GLN A 17 0.400 -7.611 -3.294 1.00 61.15 C ATOM 248 CD GLN A 17 1.549 -8.524 -3.670 1.00 63.43 C ATOM 249 OE1 GLN A 17 1.473 -9.741 -3.497 1.00 44.40 O ATOM 250 NE2 GLN A 17 2.625 -7.942 -4.188 1.00 1.24 N ATOM 0 H GLN A 17 -1.242 -5.764 -2.034 1.00 54.40 H new ATOM 0 HA GLN A 17 -2.678 -7.851 -3.572 1.00 70.24 H new ATOM 0 HB2 GLN A 17 -0.541 -8.654 -1.681 1.00 31.23 H new ATOM 0 HB3 GLN A 17 -0.930 -9.286 -3.269 1.00 31.23 H new ATOM 0 HG2 GLN A 17 0.072 -7.064 -4.178 1.00 61.15 H new ATOM 0 HG3 GLN A 17 0.750 -6.872 -2.573 1.00 61.15 H new ATOM 0 HE21 GLN A 17 2.646 -6.930 -4.314 1.00 1.24 H new ATOM 0 HE22 GLN A 17 3.430 -8.507 -4.459 1.00 1.24 H new ATOM 257 N PRO A 18 -3.554 -9.038 -1.441 1.00 64.30 N ATOM 258 CA PRO A 18 -4.368 -9.478 -0.305 1.00 13.41 C ATOM 259 C PRO A 18 -3.522 -9.848 0.908 1.00 64.23 C ATOM 260 O PRO A 18 -2.307 -9.652 0.910 1.00 23.53 O ATOM 261 CB PRO A 18 -5.095 -10.712 -0.847 1.00 1.41 C ATOM 262 CG PRO A 18 -4.213 -11.224 -1.933 1.00 13.20 C ATOM 263 CD PRO A 18 -3.565 -10.013 -2.544 1.00 0.13 C ATOM 0 HA PRO A 18 -5.036 -8.692 0.046 1.00 13.41 H new ATOM 0 HB2 PRO A 18 -5.239 -11.461 -0.068 1.00 1.41 H new ATOM 0 HB3 PRO A 18 -6.083 -10.454 -1.228 1.00 1.41 H new ATOM 0 HG2 PRO A 18 -3.464 -11.910 -1.537 1.00 13.20 H new ATOM 0 HG3 PRO A 18 -4.789 -11.776 -2.676 1.00 13.20 H new ATOM 0 HD2 PRO A 18 -2.557 -10.232 -2.897 1.00 0.13 H new ATOM 0 HD3 PRO A 18 -4.130 -9.644 -3.400 1.00 0.13 H new ATOM 268 N ARG A 19 -4.171 -10.382 1.937 1.00 50.25 N ATOM 269 CA ARG A 19 -3.477 -10.777 3.156 1.00 53.04 C ATOM 270 C ARG A 19 -3.057 -12.243 3.092 1.00 54.44 C ATOM 271 O ARG A 19 -3.213 -12.987 4.059 1.00 71.34 O ATOM 272 CB ARG A 19 -4.371 -10.545 4.376 1.00 20.51 C ATOM 273 CG ARG A 19 -5.705 -11.270 4.300 1.00 11.25 C ATOM 274 CD ARG A 19 -6.865 -10.333 4.597 1.00 42.42 C ATOM 275 NE ARG A 19 -8.125 -11.056 4.755 1.00 42.44 N ATOM 276 CZ ARG A 19 -9.301 -10.458 4.904 1.00 1.40 C ATOM 277 NH1 ARG A 19 -9.380 -9.134 4.915 1.00 61.25 N ATOM 278 NH2 ARG A 19 -10.403 -11.184 5.043 1.00 21.11 N ATOM 0 H ARG A 19 -5.177 -10.551 1.951 1.00 50.25 H new ATOM 0 HA ARG A 19 -2.581 -10.163 3.249 1.00 53.04 H new ATOM 0 HB2 ARG A 19 -3.841 -10.870 5.271 1.00 20.51 H new ATOM 0 HB3 ARG A 19 -4.554 -9.476 4.484 1.00 20.51 H new ATOM 0 HG2 ARG A 19 -5.830 -11.702 3.307 1.00 11.25 H new ATOM 0 HG3 ARG A 19 -5.712 -12.097 5.010 1.00 11.25 H new ATOM 0 HD2 ARG A 19 -6.653 -9.770 5.506 1.00 42.42 H new ATOM 0 HD3 ARG A 19 -6.962 -9.608 3.789 1.00 42.42 H new ATOM 0 HE ARG A 19 -8.100 -12.076 4.751 1.00 42.44 H new ATOM 0 HH11 ARG A 19 -8.536 -8.572 4.809 1.00 61.25 H new ATOM 0 HH12 ARG A 19 -10.285 -8.678 5.030 1.00 61.25 H new ATOM 0 HH21 ARG A 19 -10.347 -12.202 5.035 1.00 21.11 H new ATOM 0 HH22 ARG A 19 -11.306 -10.724 5.157 1.00 21.11 H new ATOM 289 N GLY A 20 -2.528 -12.652 1.943 1.00 21.12 N ATOM 290 CA GLY A 20 -2.096 -14.027 1.773 1.00 12.20 C ATOM 291 C GLY A 20 -0.935 -14.154 0.806 1.00 23.33 C ATOM 292 O GLY A 20 -0.905 -15.062 -0.023 1.00 61.22 O ATOM 0 H GLY A 20 -2.391 -12.056 1.127 1.00 21.12 H new ATOM 0 HA2 GLY A 20 -1.805 -14.436 2.741 1.00 12.20 H new ATOM 0 HA3 GLY A 20 -2.933 -14.626 1.412 1.00 12.20 H new ATOM 296 N ASN A 21 0.026 -13.242 0.914 1.00 42.23 N ATOM 297 CA ASN A 21 1.195 -13.253 0.042 1.00 14.02 C ATOM 298 C ASN A 21 2.483 -13.201 0.856 1.00 3.04 C ATOM 299 O ASN A 21 2.519 -12.682 1.972 1.00 21.22 O ATOM 300 CB ASN A 21 1.143 -12.075 -0.931 1.00 64.12 C ATOM 301 CG ASN A 21 0.170 -10.999 -0.487 1.00 14.53 C ATOM 302 OD1 ASN A 21 -1.000 -10.964 -1.115 1.00 61.32 O flip ATOM 303 ND2 ASN A 21 0.464 -10.212 0.412 1.00 30.31 N flip ATOM 0 H ASN A 21 0.018 -12.485 1.598 1.00 42.23 H new ATOM 0 HA ASN A 21 1.184 -14.184 -0.526 1.00 14.02 H new ATOM 0 HB2 ASN A 21 2.139 -11.643 -1.027 1.00 64.12 H new ATOM 0 HB3 ASN A 21 0.855 -12.436 -1.919 1.00 64.12 H new ATOM 0 HD21 ASN A 21 1.375 -10.275 0.867 1.00 30.31 H new ATOM 0 HD22 ASN A 21 -0.203 -9.497 0.702 1.00 30.31 H new ATOM 309 N PRO A 22 3.566 -13.749 0.287 1.00 44.32 N ATOM 310 CA PRO A 22 4.878 -13.776 0.942 1.00 12.32 C ATOM 311 C PRO A 22 5.507 -12.390 1.036 1.00 53.54 C ATOM 312 O PRO A 22 6.439 -12.172 1.810 1.00 60.21 O ATOM 313 CB PRO A 22 5.710 -14.681 0.032 1.00 51.11 C ATOM 314 CG PRO A 22 5.064 -14.574 -1.305 1.00 42.31 C ATOM 315 CD PRO A 22 3.595 -14.385 -1.041 1.00 0.42 C ATOM 0 HA PRO A 22 4.813 -14.129 1.971 1.00 12.32 H new ATOM 0 HB2 PRO A 22 6.750 -14.357 -0.004 1.00 51.11 H new ATOM 0 HB3 PRO A 22 5.709 -15.710 0.390 1.00 51.11 H new ATOM 0 HG2 PRO A 22 5.470 -13.734 -1.869 1.00 42.31 H new ATOM 0 HG3 PRO A 22 5.242 -15.472 -1.897 1.00 42.31 H new ATOM 0 HD2 PRO A 22 3.128 -13.755 -1.798 1.00 0.42 H new ATOM 0 HD3 PRO A 22 3.061 -15.335 -1.043 1.00 0.42 H new ATOM 320 N CYS A 23 4.991 -11.456 0.244 1.00 52.51 N ATOM 321 CA CYS A 23 5.502 -10.091 0.236 1.00 21.21 C ATOM 322 C CYS A 23 5.358 -9.448 1.613 1.00 32.31 C ATOM 323 O CYS A 23 5.047 -10.123 2.595 1.00 24.44 O ATOM 324 CB CYS A 23 4.764 -9.252 -0.809 1.00 35.21 C ATOM 325 SG CYS A 23 3.091 -8.737 -0.303 1.00 62.44 S ATOM 0 H CYS A 23 4.218 -11.620 -0.401 1.00 52.51 H new ATOM 0 HA CYS A 23 6.561 -10.129 -0.020 1.00 21.21 H new ATOM 0 HB2 CYS A 23 5.355 -8.363 -1.029 1.00 35.21 H new ATOM 0 HB3 CYS A 23 4.692 -9.824 -1.734 1.00 35.21 H new ATOM 329 N LEU A 24 5.585 -8.142 1.676 1.00 61.31 N ATOM 330 CA LEU A 24 5.482 -7.408 2.932 1.00 62.20 C ATOM 331 C LEU A 24 4.173 -6.626 2.999 1.00 34.33 C ATOM 332 O LEU A 24 3.386 -6.631 2.052 1.00 64.54 O ATOM 333 CB LEU A 24 6.667 -6.453 3.087 1.00 2.54 C ATOM 334 CG LEU A 24 7.638 -6.769 4.226 1.00 44.13 C ATOM 335 CD1 LEU A 24 8.743 -5.726 4.289 1.00 30.42 C ATOM 336 CD2 LEU A 24 6.898 -6.844 5.553 1.00 53.01 C ATOM 0 H LEU A 24 5.842 -7.569 0.872 1.00 61.31 H new ATOM 0 HA LEU A 24 5.496 -8.130 3.748 1.00 62.20 H new ATOM 0 HB2 LEU A 24 7.226 -6.444 2.151 1.00 2.54 H new ATOM 0 HB3 LEU A 24 6.279 -5.445 3.236 1.00 2.54 H new ATOM 0 HG LEU A 24 8.093 -7.740 4.031 1.00 44.13 H new ATOM 0 HD11 LEU A 24 9.424 -5.967 5.105 1.00 30.42 H new ATOM 0 HD12 LEU A 24 9.292 -5.720 3.347 1.00 30.42 H new ATOM 0 HD13 LEU A 24 8.306 -4.742 4.460 1.00 30.42 H new ATOM 0 HD21 LEU A 24 7.605 -7.070 6.351 1.00 53.01 H new ATOM 0 HD22 LEU A 24 6.415 -5.888 5.755 1.00 53.01 H new ATOM 0 HD23 LEU A 24 6.143 -7.628 5.505 1.00 53.01 H new ATOM 347 N ARG A 25 3.947 -5.956 4.125 1.00 52.13 N ATOM 348 CA ARG A 25 2.734 -5.170 4.314 1.00 20.34 C ATOM 349 C ARG A 25 3.072 -3.715 4.626 1.00 73.43 C ATOM 350 O ARG A 25 4.171 -3.408 5.089 1.00 63.14 O ATOM 351 CB ARG A 25 1.890 -5.761 5.445 1.00 52.24 C ATOM 352 CG ARG A 25 2.522 -5.613 6.819 1.00 11.42 C ATOM 353 CD ARG A 25 3.585 -6.674 7.060 1.00 65.14 C ATOM 354 NE ARG A 25 3.247 -7.540 8.187 1.00 51.02 N ATOM 355 CZ ARG A 25 4.125 -8.330 8.795 1.00 15.33 C ATOM 356 NH1 ARG A 25 5.387 -8.361 8.389 1.00 51.11 N ATOM 357 NH2 ARG A 25 3.742 -9.090 9.812 1.00 62.15 N ATOM 0 H ARG A 25 4.587 -5.942 4.919 1.00 52.13 H new ATOM 0 HA ARG A 25 2.162 -5.202 3.387 1.00 20.34 H new ATOM 0 HB2 ARG A 25 0.914 -5.276 5.450 1.00 52.24 H new ATOM 0 HB3 ARG A 25 1.720 -6.819 5.245 1.00 52.24 H new ATOM 0 HG2 ARG A 25 2.967 -4.622 6.911 1.00 11.42 H new ATOM 0 HG3 ARG A 25 1.751 -5.688 7.586 1.00 11.42 H new ATOM 0 HD2 ARG A 25 3.704 -7.279 6.161 1.00 65.14 H new ATOM 0 HD3 ARG A 25 4.544 -6.191 7.249 1.00 65.14 H new ATOM 0 HE ARG A 25 2.285 -7.538 8.525 1.00 51.02 H new ATOM 0 HH11 ARG A 25 5.686 -7.777 7.608 1.00 51.11 H new ATOM 0 HH12 ARG A 25 6.059 -8.969 8.858 1.00 51.11 H new ATOM 0 HH21 ARG A 25 2.772 -9.068 10.128 1.00 62.15 H new ATOM 0 HH22 ARG A 25 4.417 -9.696 10.278 1.00 62.15 H new ATOM 368 N LEU A 26 2.121 -2.823 4.367 1.00 35.51 N ATOM 369 CA LEU A 26 2.318 -1.400 4.618 1.00 24.52 C ATOM 370 C LEU A 26 1.111 -0.802 5.331 1.00 4.24 C ATOM 371 O LEU A 26 1.157 -0.528 6.531 1.00 20.03 O ATOM 372 CB LEU A 26 2.568 -0.660 3.303 1.00 71.41 C ATOM 373 CG LEU A 26 4.016 -0.639 2.810 1.00 64.20 C ATOM 374 CD1 LEU A 26 4.084 -1.019 1.339 1.00 33.24 C ATOM 375 CD2 LEU A 26 4.635 0.733 3.037 1.00 63.44 C ATOM 0 H LEU A 26 1.206 -3.061 3.983 1.00 35.51 H new ATOM 0 HA LEU A 26 3.190 -1.286 5.262 1.00 24.52 H new ATOM 0 HB2 LEU A 26 1.948 -1.114 2.530 1.00 71.41 H new ATOM 0 HB3 LEU A 26 2.229 0.370 3.418 1.00 71.41 H new ATOM 0 HG LEU A 26 4.586 -1.373 3.380 1.00 64.20 H new ATOM 0 HD11 LEU A 26 5.122 -0.999 1.006 1.00 33.24 H new ATOM 0 HD12 LEU A 26 3.679 -2.022 1.203 1.00 33.24 H new ATOM 0 HD13 LEU A 26 3.501 -0.309 0.753 1.00 33.24 H new ATOM 0 HD21 LEU A 26 5.665 0.731 2.681 1.00 63.44 H new ATOM 0 HD22 LEU A 26 4.064 1.484 2.492 1.00 63.44 H new ATOM 0 HD23 LEU A 26 4.620 0.967 4.101 1.00 63.44 H new ATOM 386 N ARG A 27 0.029 -0.600 4.585 1.00 30.03 N ATOM 387 CA ARG A 27 -1.192 -0.035 5.146 1.00 13.12 C ATOM 388 C ARG A 27 -2.399 -0.379 4.278 1.00 43.32 C ATOM 389 O ARG A 27 -2.291 -1.146 3.323 1.00 51.24 O ATOM 390 CB ARG A 27 -1.061 1.483 5.280 1.00 52.55 C ATOM 391 CG ARG A 27 -0.381 1.925 6.566 1.00 70.12 C ATOM 392 CD ARG A 27 1.054 2.360 6.315 1.00 34.31 C ATOM 393 NE ARG A 27 1.865 2.294 7.528 1.00 23.44 N ATOM 394 CZ ARG A 27 3.176 2.511 7.548 1.00 30.43 C ATOM 395 NH1 ARG A 27 3.819 2.806 6.427 1.00 31.33 N ATOM 396 NH2 ARG A 27 3.844 2.433 8.692 1.00 32.31 N ATOM 0 H ARG A 27 -0.026 -0.819 3.590 1.00 30.03 H new ATOM 0 HA ARG A 27 -1.343 -0.468 6.135 1.00 13.12 H new ATOM 0 HB2 ARG A 27 -0.497 1.867 4.430 1.00 52.55 H new ATOM 0 HB3 ARG A 27 -2.054 1.930 5.232 1.00 52.55 H new ATOM 0 HG2 ARG A 27 -0.940 2.749 7.010 1.00 70.12 H new ATOM 0 HG3 ARG A 27 -0.394 1.107 7.286 1.00 70.12 H new ATOM 0 HD2 ARG A 27 1.497 1.725 5.548 1.00 34.31 H new ATOM 0 HD3 ARG A 27 1.062 3.379 5.929 1.00 34.31 H new ATOM 0 HE ARG A 27 1.400 2.069 8.407 1.00 23.44 H new ATOM 0 HH11 ARG A 27 3.308 2.867 5.547 1.00 31.33 H new ATOM 0 HH12 ARG A 27 4.825 2.972 6.445 1.00 31.33 H new ATOM 0 HH21 ARG A 27 3.351 2.206 9.556 1.00 32.31 H new ATOM 0 HH22 ARG A 27 4.850 2.600 8.707 1.00 32.31 H new ATOM 407 N GLY A 28 -3.548 0.197 4.617 1.00 43.51 N ATOM 408 CA GLY A 28 -4.758 -0.060 3.860 1.00 55.33 C ATOM 409 C GLY A 28 -4.930 0.897 2.697 1.00 73.02 C ATOM 410 O GLY A 28 -6.045 1.121 2.227 1.00 40.30 O ATOM 0 H GLY A 28 -3.662 0.837 5.403 1.00 43.51 H new ATOM 0 HA2 GLY A 28 -4.737 -1.083 3.484 1.00 55.33 H new ATOM 0 HA3 GLY A 28 -5.620 0.019 4.522 1.00 55.33 H new ATOM 414 N ALA A 29 -3.822 1.466 2.233 1.00 52.25 N ATOM 415 CA ALA A 29 -3.854 2.405 1.118 1.00 14.21 C ATOM 416 C ALA A 29 -4.019 1.674 -0.210 1.00 41.11 C ATOM 417 O ALA A 29 -3.170 1.775 -1.096 1.00 22.44 O ATOM 418 CB ALA A 29 -2.590 3.250 1.104 1.00 43.14 C ATOM 0 H ALA A 29 -2.891 1.293 2.612 1.00 52.25 H new ATOM 0 HA ALA A 29 -4.715 3.061 1.251 1.00 14.21 H new ATOM 0 HB1 ALA A 29 -2.627 3.947 0.266 1.00 43.14 H new ATOM 0 HB2 ALA A 29 -2.515 3.808 2.037 1.00 43.14 H new ATOM 0 HB3 ALA A 29 -1.720 2.602 0.998 1.00 43.14 H new ATOM 424 N CYS A 30 -5.118 0.937 -0.343 1.00 61.44 N ATOM 425 CA CYS A 30 -5.394 0.188 -1.562 1.00 62.44 C ATOM 426 C CYS A 30 -6.895 -0.019 -1.745 1.00 21.54 C ATOM 427 O CYS A 30 -7.684 0.123 -0.812 1.00 2.31 O ATOM 428 CB CYS A 30 -4.681 -1.165 -1.527 1.00 65.01 C ATOM 429 SG CYS A 30 -3.004 -1.140 -2.238 1.00 74.24 S ATOM 0 H CYS A 30 -5.832 0.843 0.380 1.00 61.44 H new ATOM 0 HA CYS A 30 -5.019 0.766 -2.407 1.00 62.44 H new ATOM 0 HB2 CYS A 30 -4.621 -1.505 -0.493 1.00 65.01 H new ATOM 0 HB3 CYS A 30 -5.283 -1.895 -2.068 1.00 65.01 H new ATOM 433 N PRO A 31 -7.299 -0.365 -2.976 1.00 75.21 N ATOM 434 CA PRO A 31 -8.706 -0.602 -3.311 1.00 22.00 C ATOM 435 C PRO A 31 -9.249 -1.873 -2.669 1.00 70.30 C ATOM 436 O PRO A 31 -8.495 -2.802 -2.375 1.00 11.25 O ATOM 437 CB PRO A 31 -8.691 -0.737 -4.835 1.00 72.23 C ATOM 438 CG PRO A 31 -7.310 -1.191 -5.162 1.00 24.21 C ATOM 439 CD PRO A 31 -6.412 -0.554 -4.137 1.00 62.03 C ATOM 0 HA PRO A 31 -9.351 0.198 -2.947 1.00 22.00 H new ATOM 0 HB2 PRO A 31 -9.435 -1.457 -5.176 1.00 72.23 H new ATOM 0 HB3 PRO A 31 -8.920 0.212 -5.319 1.00 72.23 H new ATOM 0 HG2 PRO A 31 -7.237 -2.278 -5.123 1.00 24.21 H new ATOM 0 HG3 PRO A 31 -7.028 -0.888 -6.170 1.00 24.21 H new ATOM 0 HD2 PRO A 31 -5.563 -1.193 -3.894 1.00 62.03 H new ATOM 0 HD3 PRO A 31 -6.007 0.394 -4.491 1.00 62.03 H new ATOM 444 N ARG A 32 -10.560 -1.910 -2.454 1.00 51.35 N ATOM 445 CA ARG A 32 -11.203 -3.068 -1.846 1.00 74.10 C ATOM 446 C ARG A 32 -10.772 -4.357 -2.542 1.00 43.52 C ATOM 447 O ARG A 32 -10.747 -4.431 -3.770 1.00 1.25 O ATOM 448 CB ARG A 32 -12.725 -2.925 -1.910 1.00 11.12 C ATOM 449 CG ARG A 32 -13.254 -2.658 -3.309 1.00 0.32 C ATOM 450 CD ARG A 32 -13.615 -1.193 -3.498 1.00 34.13 C ATOM 451 NE ARG A 32 -14.767 -1.023 -4.379 1.00 35.31 N ATOM 452 CZ ARG A 32 -15.164 0.153 -4.852 1.00 3.51 C ATOM 453 NH1 ARG A 32 -14.505 1.257 -4.530 1.00 0.13 N ATOM 454 NH2 ARG A 32 -16.222 0.227 -5.649 1.00 31.24 N ATOM 0 H ARG A 32 -11.198 -1.151 -2.692 1.00 51.35 H new ATOM 0 HA ARG A 32 -10.893 -3.118 -0.802 1.00 74.10 H new ATOM 0 HB2 ARG A 32 -13.183 -3.836 -1.525 1.00 11.12 H new ATOM 0 HB3 ARG A 32 -13.033 -2.111 -1.253 1.00 11.12 H new ATOM 0 HG2 ARG A 32 -12.503 -2.947 -4.044 1.00 0.32 H new ATOM 0 HG3 ARG A 32 -14.133 -3.277 -3.491 1.00 0.32 H new ATOM 0 HD2 ARG A 32 -13.831 -0.745 -2.528 1.00 34.13 H new ATOM 0 HD3 ARG A 32 -12.760 -0.659 -3.912 1.00 34.13 H new ATOM 0 HE ARG A 32 -15.296 -1.853 -4.646 1.00 35.31 H new ATOM 0 HH11 ARG A 32 -13.691 1.205 -3.918 1.00 0.13 H new ATOM 0 HH12 ARG A 32 -14.812 2.159 -4.895 1.00 0.13 H new ATOM 0 HH21 ARG A 32 -16.732 -0.620 -5.899 1.00 31.24 H new ATOM 0 HH22 ARG A 32 -16.525 1.131 -6.011 1.00 31.24 H new ATOM 465 N GLY A 33 -10.436 -5.368 -1.748 1.00 1.23 N ATOM 466 CA GLY A 33 -10.010 -6.639 -2.306 1.00 2.24 C ATOM 467 C GLY A 33 -8.522 -6.876 -2.140 1.00 72.33 C ATOM 468 O GLY A 33 -8.048 -8.004 -2.276 1.00 3.13 O ATOM 0 H GLY A 33 -10.451 -5.331 -0.729 1.00 1.23 H new ATOM 0 HA2 GLY A 33 -10.559 -7.447 -1.823 1.00 2.24 H new ATOM 0 HA3 GLY A 33 -10.264 -6.670 -3.366 1.00 2.24 H new ATOM 472 N SER A 34 -7.784 -5.810 -1.850 1.00 20.14 N ATOM 473 CA SER A 34 -6.340 -5.905 -1.671 1.00 62.13 C ATOM 474 C SER A 34 -5.844 -4.859 -0.679 1.00 22.53 C ATOM 475 O SER A 34 -6.605 -3.999 -0.234 1.00 50.55 O ATOM 476 CB SER A 34 -5.626 -5.729 -3.013 1.00 12.13 C ATOM 477 OG SER A 34 -6.537 -5.343 -4.029 1.00 31.22 O ATOM 0 H SER A 34 -8.162 -4.870 -1.734 1.00 20.14 H new ATOM 0 HA SER A 34 -6.114 -6.894 -1.273 1.00 62.13 H new ATOM 0 HB2 SER A 34 -4.844 -4.976 -2.916 1.00 12.13 H new ATOM 0 HB3 SER A 34 -5.137 -6.662 -3.294 1.00 12.13 H new ATOM 0 HG SER A 34 -6.056 -5.235 -4.876 1.00 31.22 H new ATOM 482 N ARG A 35 -4.563 -4.940 -0.333 1.00 34.31 N ATOM 483 CA ARG A 35 -3.965 -4.002 0.609 1.00 40.32 C ATOM 484 C ARG A 35 -2.564 -3.598 0.158 1.00 22.54 C ATOM 485 O ARG A 35 -1.913 -4.317 -0.600 1.00 22.40 O ATOM 486 CB ARG A 35 -3.906 -4.618 2.008 1.00 61.42 C ATOM 487 CG ARG A 35 -2.981 -5.821 2.104 1.00 55.01 C ATOM 488 CD ARG A 35 -2.212 -5.829 3.416 1.00 32.23 C ATOM 489 NE ARG A 35 -2.926 -6.555 4.464 1.00 24.31 N ATOM 490 CZ ARG A 35 -2.652 -6.435 5.758 1.00 24.31 C ATOM 491 NH1 ARG A 35 -1.686 -5.621 6.163 1.00 73.22 N ATOM 492 NH2 ARG A 35 -3.345 -7.129 6.651 1.00 32.23 N ATOM 0 H ARG A 35 -3.920 -5.646 -0.691 1.00 34.31 H new ATOM 0 HA ARG A 35 -4.589 -3.109 0.640 1.00 40.32 H new ATOM 0 HB2 ARG A 35 -3.576 -3.859 2.717 1.00 61.42 H new ATOM 0 HB3 ARG A 35 -4.911 -4.918 2.307 1.00 61.42 H new ATOM 0 HG2 ARG A 35 -3.564 -6.738 2.017 1.00 55.01 H new ATOM 0 HG3 ARG A 35 -2.279 -5.809 1.270 1.00 55.01 H new ATOM 0 HD2 ARG A 35 -1.234 -6.285 3.260 1.00 32.23 H new ATOM 0 HD3 ARG A 35 -2.037 -4.803 3.740 1.00 32.23 H new ATOM 0 HE ARG A 35 -3.676 -7.189 4.187 1.00 24.31 H new ATOM 0 HH11 ARG A 35 -1.151 -5.085 5.480 1.00 73.22 H new ATOM 0 HH12 ARG A 35 -1.478 -5.531 7.158 1.00 73.22 H new ATOM 0 HH21 ARG A 35 -4.089 -7.756 6.344 1.00 32.23 H new ATOM 0 HH22 ARG A 35 -3.134 -7.036 7.645 1.00 32.23 H new ATOM 503 N CYS A 36 -2.105 -2.444 0.631 1.00 1.42 N ATOM 504 CA CYS A 36 -0.783 -1.943 0.276 1.00 4.02 C ATOM 505 C CYS A 36 0.309 -2.856 0.826 1.00 12.41 C ATOM 506 O CYS A 36 0.567 -2.880 2.030 1.00 21.42 O ATOM 507 CB CYS A 36 -0.592 -0.523 0.812 1.00 44.01 C ATOM 508 SG CYS A 36 0.980 0.254 0.317 1.00 31.14 S ATOM 0 H CYS A 36 -2.630 -1.838 1.262 1.00 1.42 H new ATOM 0 HA CYS A 36 -0.707 -1.927 -0.811 1.00 4.02 H new ATOM 0 HB2 CYS A 36 -1.417 0.099 0.465 1.00 44.01 H new ATOM 0 HB3 CYS A 36 -0.646 -0.547 1.900 1.00 44.01 H new ATOM 512 N CYS A 37 0.948 -3.607 -0.064 1.00 30.44 N ATOM 513 CA CYS A 37 2.012 -4.522 0.330 1.00 30.30 C ATOM 514 C CYS A 37 3.355 -4.072 -0.236 1.00 24.54 C ATOM 515 O CYS A 37 3.428 -3.554 -1.350 1.00 61.04 O ATOM 516 CB CYS A 37 1.697 -5.941 -0.149 1.00 43.11 C ATOM 517 SG CYS A 37 3.071 -6.754 -1.025 1.00 13.33 S ATOM 0 H CYS A 37 0.747 -3.600 -1.064 1.00 30.44 H new ATOM 0 HA CYS A 37 2.075 -4.517 1.418 1.00 30.30 H new ATOM 0 HB2 CYS A 37 1.418 -6.550 0.711 1.00 43.11 H new ATOM 0 HB3 CYS A 37 0.830 -5.906 -0.809 1.00 43.11 H new ATOM 521 N MET A 38 4.415 -4.270 0.541 1.00 75.24 N ATOM 522 CA MET A 38 5.756 -3.885 0.117 1.00 65.13 C ATOM 523 C MET A 38 6.312 -4.879 -0.899 1.00 5.02 C ATOM 524 O MET A 38 6.264 -6.094 -0.704 1.00 64.12 O ATOM 525 CB MET A 38 6.691 -3.795 1.325 1.00 63.53 C ATOM 526 CG MET A 38 7.583 -2.566 1.313 1.00 5.02 C ATOM 527 SD MET A 38 9.190 -2.882 0.560 1.00 25.43 S ATOM 528 CE MET A 38 9.536 -1.289 -0.183 1.00 61.20 C ATOM 0 H MET A 38 4.371 -4.695 1.467 1.00 75.24 H new ATOM 0 HA MET A 38 5.692 -2.906 -0.357 1.00 65.13 H new ATOM 0 HB2 MET A 38 6.094 -3.791 2.237 1.00 63.53 H new ATOM 0 HB3 MET A 38 7.316 -4.687 1.357 1.00 63.53 H new ATOM 0 HG2 MET A 38 7.083 -1.764 0.770 1.00 5.02 H new ATOM 0 HG3 MET A 38 7.727 -2.217 2.335 1.00 5.02 H new ATOM 0 HE1 MET A 38 9.441 -1.364 -1.266 1.00 61.20 H new ATOM 0 HE2 MET A 38 8.828 -0.551 0.193 1.00 61.20 H new ATOM 0 HE3 MET A 38 10.550 -0.982 0.071 1.00 61.20 H new ATOM 536 N PRO A 39 6.853 -4.353 -2.008 1.00 33.22 N ATOM 537 CA PRO A 39 7.429 -5.177 -3.075 1.00 10.45 C ATOM 538 C PRO A 39 8.725 -5.856 -2.647 1.00 13.12 C ATOM 539 O PRO A 39 9.146 -5.746 -1.496 1.00 62.03 O ATOM 540 CB PRO A 39 7.697 -4.170 -4.196 1.00 0.41 C ATOM 541 CG PRO A 39 7.858 -2.863 -3.499 1.00 72.01 C ATOM 542 CD PRO A 39 6.944 -2.914 -2.305 1.00 53.52 C ATOM 0 HA PRO A 39 6.765 -5.991 -3.365 1.00 10.45 H new ATOM 0 HB2 PRO A 39 8.593 -4.432 -4.758 1.00 0.41 H new ATOM 0 HB3 PRO A 39 6.872 -4.140 -4.908 1.00 0.41 H new ATOM 0 HG2 PRO A 39 8.893 -2.709 -3.192 1.00 72.01 H new ATOM 0 HG3 PRO A 39 7.594 -2.035 -4.157 1.00 72.01 H new ATOM 0 HD2 PRO A 39 7.351 -2.355 -1.463 1.00 53.52 H new ATOM 0 HD3 PRO A 39 5.966 -2.487 -2.528 1.00 53.52 H new