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= -3.21! C(o=-3.2!,f=-3!) USER MOD Single : A 15 GLN : amide:sc= -0.162 K(o=-0.16,f=-2.1!) USER MOD Single : A 17 GLN : amide:sc= -0.135 K(o=-0.13,f=-1.8!) USER MOD Single : A 21 ASN : amide:sc= -3.96 K(o=-4,f=-1.5!) USER MOD Single : A 34 SER OG : rot 39:sc= 0.134 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N PRO A 7 -1.509 9.043 -0.194 1.00 44.44 N ATOM 128 CA PRO A 7 -1.546 7.796 0.574 1.00 33.24 C ATOM 129 C PRO A 7 -0.156 7.204 0.788 1.00 52.23 C ATOM 130 O PRO A 7 0.832 7.655 0.207 1.00 53.14 O ATOM 131 CB PRO A 7 -2.394 6.866 -0.299 1.00 23.54 C ATOM 132 CG PRO A 7 -2.232 7.394 -1.682 1.00 20.41 C ATOM 133 CD PRO A 7 -2.080 8.883 -1.542 1.00 55.41 C ATOM 0 HA PRO A 7 -1.948 7.947 1.576 1.00 33.24 H new ATOM 0 HB2 PRO A 7 -2.052 5.834 -0.227 1.00 23.54 H new ATOM 0 HB3 PRO A 7 -3.439 6.878 0.009 1.00 23.54 H new ATOM 0 HG2 PRO A 7 -1.359 6.957 -2.167 1.00 20.41 H new ATOM 0 HG3 PRO A 7 -3.096 7.146 -2.298 1.00 20.41 H new ATOM 0 HD2 PRO A 7 -1.422 9.293 -2.308 1.00 55.41 H new ATOM 0 HD3 PRO A 7 -3.038 9.395 -1.636 1.00 55.41 H new ATOM 138 N PRO A 8 -0.075 6.173 1.640 1.00 32.45 N ATOM 139 CA PRO A 8 1.188 5.497 1.947 1.00 23.44 C ATOM 140 C PRO A 8 1.719 4.690 0.767 1.00 51.32 C ATOM 141 O PRO A 8 2.927 4.639 0.528 1.00 11.34 O ATOM 142 CB PRO A 8 0.823 4.568 3.108 1.00 1.41 C ATOM 143 CG PRO A 8 -0.638 4.320 2.947 1.00 53.12 C ATOM 144 CD PRO A 8 -1.211 5.584 2.367 1.00 32.20 C ATOM 0 HA PRO A 8 1.980 6.207 2.184 1.00 23.44 H new ATOM 0 HB2 PRO A 8 1.390 3.638 3.065 1.00 1.41 H new ATOM 0 HB3 PRO A 8 1.043 5.031 4.070 1.00 1.41 H new ATOM 0 HG2 PRO A 8 -0.819 3.471 2.288 1.00 53.12 H new ATOM 0 HG3 PRO A 8 -1.102 4.085 3.905 1.00 53.12 H new ATOM 0 HD2 PRO A 8 -2.049 5.377 1.702 1.00 32.20 H new ATOM 0 HD3 PRO A 8 -1.579 6.252 3.145 1.00 32.20 H new ATOM 149 N CYS A 9 0.809 4.064 0.029 1.00 22.35 N ATOM 150 CA CYS A 9 1.183 3.260 -1.127 1.00 73.35 C ATOM 151 C CYS A 9 1.705 4.142 -2.258 1.00 63.51 C ATOM 152 O CYS A 9 2.256 3.647 -3.240 1.00 62.05 O ATOM 153 CB CYS A 9 -0.013 2.440 -1.615 1.00 73.21 C ATOM 154 SG CYS A 9 0.325 0.658 -1.782 1.00 13.30 S ATOM 0 H CYS A 9 -0.194 4.098 0.212 1.00 22.35 H new ATOM 0 HA CYS A 9 1.979 2.581 -0.822 1.00 73.35 H new ATOM 0 HB2 CYS A 9 -0.842 2.578 -0.921 1.00 73.21 H new ATOM 0 HB3 CYS A 9 -0.337 2.829 -2.580 1.00 73.21 H new ATOM 158 N GLU A 10 1.526 5.450 -2.110 1.00 64.51 N ATOM 159 CA GLU A 10 1.978 6.402 -3.119 1.00 11.34 C ATOM 160 C GLU A 10 3.363 6.942 -2.776 1.00 23.22 C ATOM 161 O GLU A 10 4.266 6.943 -3.613 1.00 14.02 O ATOM 162 CB GLU A 10 0.983 7.558 -3.243 1.00 24.43 C ATOM 163 CG GLU A 10 -0.052 7.358 -4.336 1.00 33.23 C ATOM 164 CD GLU A 10 0.557 7.380 -5.725 1.00 54.13 C ATOM 165 OE1 GLU A 10 1.643 7.974 -5.888 1.00 43.11 O ATOM 166 OE2 GLU A 10 -0.056 6.806 -6.649 1.00 73.23 O ATOM 0 H GLU A 10 1.072 5.875 -1.302 1.00 64.51 H new ATOM 0 HA GLU A 10 2.038 5.880 -4.074 1.00 11.34 H new ATOM 0 HB2 GLU A 10 0.471 7.689 -2.290 1.00 24.43 H new ATOM 0 HB3 GLU A 10 1.532 8.479 -3.439 1.00 24.43 H new ATOM 0 HG2 GLU A 10 -0.560 6.406 -4.181 1.00 33.23 H new ATOM 0 HG3 GLU A 10 -0.809 8.139 -4.262 1.00 33.23 H new ATOM 171 N ASP A 11 3.523 7.400 -1.539 1.00 45.41 N ATOM 172 CA ASP A 11 4.798 7.943 -1.084 1.00 1.52 C ATOM 173 C ASP A 11 5.908 6.904 -1.211 1.00 0.23 C ATOM 174 O ASP A 11 7.023 7.220 -1.623 1.00 22.51 O ATOM 175 CB ASP A 11 4.688 8.415 0.367 1.00 51.14 C ATOM 176 CG ASP A 11 4.855 9.916 0.502 1.00 31.30 C ATOM 177 OD1 ASP A 11 5.747 10.476 -0.169 1.00 43.20 O ATOM 178 OD2 ASP A 11 4.094 10.530 1.279 1.00 62.55 O ATOM 0 H ASP A 11 2.786 7.406 -0.834 1.00 45.41 H new ATOM 0 HA ASP A 11 5.048 8.795 -1.717 1.00 1.52 H new ATOM 0 HB2 ASP A 11 3.718 8.123 0.768 1.00 51.14 H new ATOM 0 HB3 ASP A 11 5.446 7.913 0.968 1.00 51.14 H new ATOM 182 N VAL A 12 5.592 5.663 -0.853 1.00 43.31 N ATOM 183 CA VAL A 12 6.563 4.577 -0.926 1.00 52.45 C ATOM 184 C VAL A 12 6.344 3.730 -2.176 1.00 75.12 C ATOM 185 O VAL A 12 7.007 2.713 -2.372 1.00 22.54 O ATOM 186 CB VAL A 12 6.483 3.669 0.315 1.00 63.14 C ATOM 187 CG1 VAL A 12 6.587 4.496 1.588 1.00 53.40 C ATOM 188 CG2 VAL A 12 5.198 2.857 0.300 1.00 60.12 C ATOM 0 H VAL A 12 4.673 5.385 -0.510 1.00 43.31 H new ATOM 0 HA VAL A 12 7.551 5.036 -0.968 1.00 52.45 H new ATOM 0 HB VAL A 12 7.323 2.975 0.291 1.00 63.14 H new ATOM 0 HG11 VAL A 12 6.529 3.838 2.455 1.00 53.40 H new ATOM 0 HG12 VAL A 12 7.538 5.028 1.600 1.00 53.40 H new ATOM 0 HG13 VAL A 12 5.769 5.215 1.623 1.00 53.40 H new ATOM 0 HG21 VAL A 12 5.159 2.221 1.185 1.00 60.12 H new ATOM 0 HG22 VAL A 12 4.342 3.531 0.300 1.00 60.12 H new ATOM 0 HG23 VAL A 12 5.171 2.235 -0.595 1.00 60.12 H new ATOM 198 N ASN A 13 5.412 4.158 -3.019 1.00 53.24 N ATOM 199 CA ASN A 13 5.106 3.438 -4.252 1.00 3.35 C ATOM 200 C ASN A 13 5.129 1.931 -4.020 1.00 51.42 C ATOM 201 O ASN A 13 6.113 1.260 -4.326 1.00 11.11 O ATOM 202 CB ASN A 13 6.107 3.814 -5.346 1.00 15.32 C ATOM 203 CG ASN A 13 7.545 3.706 -4.877 1.00 4.32 C ATOM 204 OD1 ASN A 13 8.179 2.661 -5.015 1.00 54.34 O ATOM 205 ND2 ASN A 13 8.065 4.793 -4.316 1.00 75.45 N ATOM 0 H ASN A 13 4.854 5.000 -2.873 1.00 53.24 H new ATOM 0 HA ASN A 13 4.104 3.722 -4.573 1.00 3.35 H new ATOM 0 HB2 ASN A 13 5.959 3.164 -6.208 1.00 15.32 H new ATOM 0 HB3 ASN A 13 5.912 4.834 -5.678 1.00 15.32 H new ATOM 0 HD21 ASN A 13 9.028 4.782 -3.979 1.00 75.45 H new ATOM 0 HD22 ASN A 13 7.501 5.638 -4.222 1.00 75.45 H new ATOM 211 N GLY A 14 4.033 1.404 -3.480 1.00 42.44 N ATOM 212 CA GLY A 14 3.947 -0.020 -3.217 1.00 12.30 C ATOM 213 C GLY A 14 2.989 -0.726 -4.156 1.00 64.14 C ATOM 214 O GLY A 14 2.572 -0.160 -5.167 1.00 24.31 O ATOM 0 H GLY A 14 3.204 1.939 -3.220 1.00 42.44 H new ATOM 0 HA2 GLY A 14 4.938 -0.464 -3.312 1.00 12.30 H new ATOM 0 HA3 GLY A 14 3.624 -0.177 -2.188 1.00 12.30 H new ATOM 218 N GLN A 15 2.640 -1.964 -3.823 1.00 22.51 N ATOM 219 CA GLN A 15 1.727 -2.748 -4.645 1.00 75.03 C ATOM 220 C GLN A 15 0.454 -3.085 -3.877 1.00 21.20 C ATOM 221 O GLN A 15 0.410 -2.980 -2.650 1.00 73.42 O ATOM 222 CB GLN A 15 2.408 -4.035 -5.117 1.00 12.23 C ATOM 223 CG GLN A 15 3.296 -3.842 -6.335 1.00 33.31 C ATOM 224 CD GLN A 15 2.558 -4.073 -7.638 1.00 54.50 C ATOM 225 OE1 GLN A 15 1.546 -4.774 -7.676 1.00 35.13 O ATOM 226 NE2 GLN A 15 3.059 -3.482 -8.717 1.00 4.25 N ATOM 0 H GLN A 15 2.976 -2.446 -2.989 1.00 22.51 H new ATOM 0 HA GLN A 15 1.457 -2.148 -5.514 1.00 75.03 H new ATOM 0 HB2 GLN A 15 3.007 -4.439 -4.301 1.00 12.23 H new ATOM 0 HB3 GLN A 15 1.644 -4.777 -5.349 1.00 12.23 H new ATOM 0 HG2 GLN A 15 3.703 -2.831 -6.327 1.00 33.31 H new ATOM 0 HG3 GLN A 15 4.142 -4.526 -6.275 1.00 33.31 H new ATOM 0 HE21 GLN A 15 3.900 -2.909 -8.641 1.00 4.25 H new ATOM 0 HE22 GLN A 15 2.603 -3.601 -9.622 1.00 4.25 H new ATOM 233 N CYS A 16 -0.582 -3.488 -4.604 1.00 72.14 N ATOM 234 CA CYS A 16 -1.857 -3.840 -3.992 1.00 0.32 C ATOM 235 C CYS A 16 -2.082 -5.349 -4.031 1.00 11.44 C ATOM 236 O CYS A 16 -2.581 -5.887 -5.018 1.00 42.52 O ATOM 237 CB CYS A 16 -3.005 -3.124 -4.707 1.00 63.13 C ATOM 238 SG CYS A 16 -2.762 -1.327 -4.889 1.00 32.33 S ATOM 0 H CYS A 16 -0.563 -3.579 -5.620 1.00 72.14 H new ATOM 0 HA CYS A 16 -1.831 -3.521 -2.950 1.00 0.32 H new ATOM 0 HB2 CYS A 16 -3.134 -3.564 -5.696 1.00 63.13 H new ATOM 0 HB3 CYS A 16 -3.929 -3.301 -4.156 1.00 63.13 H new ATOM 242 N GLN A 17 -1.710 -6.024 -2.947 1.00 73.44 N ATOM 243 CA GLN A 17 -1.870 -7.471 -2.859 1.00 42.31 C ATOM 244 C GLN A 17 -2.684 -7.853 -1.627 1.00 71.24 C ATOM 245 O GLN A 17 -2.841 -7.071 -0.689 1.00 31.23 O ATOM 246 CB GLN A 17 -0.502 -8.155 -2.814 1.00 11.54 C ATOM 247 CG GLN A 17 0.638 -7.269 -3.285 1.00 64.13 C ATOM 248 CD GLN A 17 1.876 -8.059 -3.659 1.00 53.24 C ATOM 249 OE1 GLN A 17 1.805 -9.262 -3.910 1.00 71.24 O ATOM 250 NE2 GLN A 17 3.019 -7.385 -3.699 1.00 62.45 N ATOM 0 H GLN A 17 -1.297 -5.593 -2.120 1.00 73.44 H new ATOM 0 HA GLN A 17 -2.407 -7.807 -3.746 1.00 42.31 H new ATOM 0 HB2 GLN A 17 -0.301 -8.479 -1.793 1.00 11.54 H new ATOM 0 HB3 GLN A 17 -0.533 -9.052 -3.433 1.00 11.54 H new ATOM 0 HG2 GLN A 17 0.309 -6.688 -4.146 1.00 64.13 H new ATOM 0 HG3 GLN A 17 0.890 -6.558 -2.498 1.00 64.13 H new ATOM 0 HE21 GLN A 17 3.031 -6.388 -3.483 1.00 62.45 H new ATOM 0 HE22 GLN A 17 3.885 -7.864 -3.945 1.00 62.45 H new ATOM 257 N PRO A 18 -3.217 -9.084 -1.628 1.00 14.52 N ATOM 258 CA PRO A 18 -4.025 -9.598 -0.518 1.00 22.25 C ATOM 259 C PRO A 18 -3.192 -9.853 0.736 1.00 40.44 C ATOM 260 O PRO A 18 -2.029 -9.457 0.810 1.00 30.41 O ATOM 261 CB PRO A 18 -4.584 -10.914 -1.064 1.00 31.30 C ATOM 262 CG PRO A 18 -3.605 -11.337 -2.106 1.00 3.22 C ATOM 263 CD PRO A 18 -3.072 -10.070 -2.712 1.00 3.00 C ATOM 0 HA PRO A 18 -4.793 -8.888 -0.211 1.00 22.25 H new ATOM 0 HB2 PRO A 18 -4.674 -11.663 -0.277 1.00 31.30 H new ATOM 0 HB3 PRO A 18 -5.579 -10.776 -1.488 1.00 31.30 H new ATOM 0 HG2 PRO A 18 -2.801 -11.929 -1.669 1.00 3.22 H new ATOM 0 HG3 PRO A 18 -4.084 -11.960 -2.862 1.00 3.22 H new ATOM 0 HD2 PRO A 18 -2.032 -10.179 -3.020 1.00 3.00 H new ATOM 0 HD3 PRO A 18 -3.638 -9.779 -3.597 1.00 3.00 H new ATOM 268 N ARG A 19 -3.795 -10.516 1.716 1.00 55.11 N ATOM 269 CA ARG A 19 -3.110 -10.823 2.966 1.00 43.30 C ATOM 270 C ARG A 19 -2.373 -12.156 2.868 1.00 15.42 C ATOM 271 O ARG A 19 -1.455 -12.427 3.640 1.00 34.23 O ATOM 272 CB ARG A 19 -4.109 -10.862 4.123 1.00 21.03 C ATOM 273 CG ARG A 19 -5.252 -11.838 3.909 1.00 54.43 C ATOM 274 CD ARG A 19 -6.599 -11.191 4.192 1.00 71.31 C ATOM 275 NE ARG A 19 -7.458 -12.048 5.005 1.00 4.13 N ATOM 276 CZ ARG A 19 -8.731 -11.772 5.270 1.00 31.52 C ATOM 277 NH1 ARG A 19 -9.287 -10.670 4.790 1.00 4.53 N ATOM 278 NH2 ARG A 19 -9.447 -12.601 6.019 1.00 71.12 N ATOM 0 H ARG A 19 -4.757 -10.851 1.669 1.00 55.11 H new ATOM 0 HA ARG A 19 -2.379 -10.037 3.154 1.00 43.30 H new ATOM 0 HB2 ARG A 19 -3.581 -11.129 5.038 1.00 21.03 H new ATOM 0 HB3 ARG A 19 -4.519 -9.863 4.271 1.00 21.03 H new ATOM 0 HG2 ARG A 19 -5.232 -12.204 2.882 1.00 54.43 H new ATOM 0 HG3 ARG A 19 -5.119 -12.703 4.559 1.00 54.43 H new ATOM 0 HD2 ARG A 19 -6.445 -10.242 4.705 1.00 71.31 H new ATOM 0 HD3 ARG A 19 -7.099 -10.967 3.250 1.00 71.31 H new ATOM 0 HE ARG A 19 -7.060 -12.904 5.390 1.00 4.13 H new ATOM 0 HH11 ARG A 19 -8.738 -10.031 4.215 1.00 4.53 H new ATOM 0 HH12 ARG A 19 -10.264 -10.461 4.995 1.00 4.53 H new ATOM 0 HH21 ARG A 19 -9.020 -13.450 6.391 1.00 71.12 H new ATOM 0 HH22 ARG A 19 -10.424 -12.390 6.223 1.00 71.12 H new ATOM 289 N GLY A 20 -2.786 -12.986 1.915 1.00 1.32 N ATOM 290 CA GLY A 20 -2.157 -14.281 1.736 1.00 72.01 C ATOM 291 C GLY A 20 -0.950 -14.217 0.820 1.00 33.10 C ATOM 292 O GLY A 20 -0.984 -14.731 -0.298 1.00 43.02 O ATOM 0 H GLY A 20 -3.545 -12.784 1.264 1.00 1.32 H new ATOM 0 HA2 GLY A 20 -1.852 -14.671 2.707 1.00 72.01 H new ATOM 0 HA3 GLY A 20 -2.884 -14.981 1.325 1.00 72.01 H new ATOM 296 N ASN A 21 0.117 -13.584 1.294 1.00 72.33 N ATOM 297 CA ASN A 21 1.339 -13.453 0.508 1.00 72.11 C ATOM 298 C ASN A 21 2.532 -13.139 1.405 1.00 3.12 C ATOM 299 O ASN A 21 2.406 -12.488 2.444 1.00 62.45 O ATOM 300 CB ASN A 21 1.178 -12.355 -0.546 1.00 2.15 C ATOM 301 CG ASN A 21 0.165 -11.304 -0.135 1.00 14.44 C ATOM 302 OD1 ASN A 21 0.090 -10.921 1.032 1.00 13.34 O ATOM 303 ND2 ASN A 21 -0.623 -10.833 -1.096 1.00 60.21 N ATOM 0 H ASN A 21 0.161 -13.154 2.218 1.00 72.33 H new ATOM 0 HA ASN A 21 1.522 -14.404 0.008 1.00 72.11 H new ATOM 0 HB2 ASN A 21 2.142 -11.878 -0.720 1.00 2.15 H new ATOM 0 HB3 ASN A 21 0.869 -12.804 -1.490 1.00 2.15 H new ATOM 0 HD21 ASN A 21 -1.325 -10.125 -0.879 1.00 60.21 H new ATOM 0 HD22 ASN A 21 -0.526 -11.179 -2.051 1.00 60.21 H new ATOM 309 N PRO A 22 3.719 -13.612 0.999 1.00 63.54 N ATOM 310 CA PRO A 22 4.959 -13.394 1.751 1.00 62.33 C ATOM 311 C PRO A 22 5.414 -11.939 1.708 1.00 22.35 C ATOM 312 O PRO A 22 6.339 -11.547 2.420 1.00 25.53 O ATOM 313 CB PRO A 22 5.971 -14.291 1.035 1.00 74.32 C ATOM 314 CG PRO A 22 5.442 -14.429 -0.351 1.00 44.44 C ATOM 315 CD PRO A 22 3.944 -14.396 -0.228 1.00 23.35 C ATOM 0 HA PRO A 22 4.839 -13.624 2.810 1.00 62.33 H new ATOM 0 HB2 PRO A 22 6.966 -13.845 1.036 1.00 74.32 H new ATOM 0 HB3 PRO A 22 6.056 -15.261 1.525 1.00 74.32 H new ATOM 0 HG2 PRO A 22 5.799 -13.619 -0.987 1.00 44.44 H new ATOM 0 HG3 PRO A 22 5.776 -15.362 -0.805 1.00 44.44 H new ATOM 0 HD2 PRO A 22 3.480 -13.927 -1.095 1.00 23.35 H new ATOM 0 HD3 PRO A 22 3.525 -15.399 -0.146 1.00 23.35 H new ATOM 320 N CYS A 23 4.758 -11.143 0.872 1.00 13.24 N ATOM 321 CA CYS A 23 5.094 -9.731 0.737 1.00 4.01 C ATOM 322 C CYS A 23 5.180 -9.059 2.105 1.00 53.23 C ATOM 323 O CYS A 23 4.743 -9.618 3.112 1.00 11.45 O ATOM 324 CB CYS A 23 4.055 -9.017 -0.129 1.00 55.32 C ATOM 325 SG CYS A 23 2.387 -8.963 0.602 1.00 4.25 S ATOM 0 H CYS A 23 3.989 -11.452 0.277 1.00 13.24 H new ATOM 0 HA CYS A 23 6.069 -9.661 0.254 1.00 4.01 H new ATOM 0 HB2 CYS A 23 4.392 -7.997 -0.315 1.00 55.32 H new ATOM 0 HB3 CYS A 23 4.000 -9.516 -1.097 1.00 55.32 H new ATOM 329 N LEU A 24 5.742 -7.856 2.133 1.00 21.33 N ATOM 330 CA LEU A 24 5.886 -7.107 3.376 1.00 1.54 C ATOM 331 C LEU A 24 4.716 -6.147 3.570 1.00 41.02 C ATOM 332 O LEU A 24 4.700 -5.051 3.010 1.00 1.32 O ATOM 333 CB LEU A 24 7.203 -6.330 3.379 1.00 34.10 C ATOM 334 CG LEU A 24 8.082 -6.503 4.620 1.00 51.35 C ATOM 335 CD1 LEU A 24 9.266 -5.549 4.571 1.00 50.01 C ATOM 336 CD2 LEU A 24 7.267 -6.282 5.885 1.00 1.22 C ATOM 0 H LEU A 24 6.106 -7.378 1.309 1.00 21.33 H new ATOM 0 HA LEU A 24 5.891 -7.819 4.201 1.00 1.54 H new ATOM 0 HB2 LEU A 24 7.781 -6.630 2.505 1.00 34.10 H new ATOM 0 HB3 LEU A 24 6.977 -5.270 3.263 1.00 34.10 H new ATOM 0 HG LEU A 24 8.465 -7.524 4.633 1.00 51.35 H new ATOM 0 HD11 LEU A 24 9.880 -5.686 5.461 1.00 50.01 H new ATOM 0 HD12 LEU A 24 9.863 -5.755 3.683 1.00 50.01 H new ATOM 0 HD13 LEU A 24 8.904 -4.522 4.534 1.00 50.01 H new ATOM 0 HD21 LEU A 24 7.908 -6.409 6.758 1.00 1.22 H new ATOM 0 HD22 LEU A 24 6.855 -5.273 5.881 1.00 1.22 H new ATOM 0 HD23 LEU A 24 6.453 -7.006 5.924 1.00 1.22 H new ATOM 347 N ARG A 25 3.739 -6.565 4.369 1.00 41.11 N ATOM 348 CA ARG A 25 2.566 -5.742 4.639 1.00 72.44 C ATOM 349 C ARG A 25 2.975 -4.333 5.055 1.00 52.12 C ATOM 350 O ARG A 25 3.772 -4.152 5.976 1.00 20.45 O ATOM 351 CB ARG A 25 1.709 -6.381 5.733 1.00 22.23 C ATOM 352 CG ARG A 25 0.395 -6.948 5.223 1.00 75.33 C ATOM 353 CD ARG A 25 0.519 -8.428 4.890 1.00 3.24 C ATOM 354 NE ARG A 25 0.672 -9.247 6.090 1.00 41.21 N ATOM 355 CZ ARG A 25 -0.311 -9.477 6.954 1.00 51.24 C ATOM 356 NH1 ARG A 25 -1.511 -8.950 6.752 1.00 0.25 N ATOM 357 NH2 ARG A 25 -0.093 -10.233 8.022 1.00 55.14 N ATOM 0 H ARG A 25 3.737 -7.469 4.841 1.00 41.11 H new ATOM 0 HA ARG A 25 1.981 -5.675 3.722 1.00 72.44 H new ATOM 0 HB2 ARG A 25 2.279 -7.179 6.210 1.00 22.23 H new ATOM 0 HB3 ARG A 25 1.500 -5.636 6.501 1.00 22.23 H new ATOM 0 HG2 ARG A 25 -0.380 -6.807 5.976 1.00 75.33 H new ATOM 0 HG3 ARG A 25 0.081 -6.399 4.335 1.00 75.33 H new ATOM 0 HD2 ARG A 25 -0.365 -8.751 4.340 1.00 3.24 H new ATOM 0 HD3 ARG A 25 1.376 -8.582 4.234 1.00 3.24 H new ATOM 0 HE ARG A 25 1.584 -9.665 6.275 1.00 41.21 H new ATOM 0 HH11 ARG A 25 -1.681 -8.367 5.932 1.00 0.25 H new ATOM 0 HH12 ARG A 25 -2.264 -9.128 7.416 1.00 0.25 H new ATOM 0 HH21 ARG A 25 0.830 -10.638 8.180 1.00 55.14 H new ATOM 0 HH22 ARG A 25 -0.848 -10.409 8.685 1.00 55.14 H new ATOM 368 N LEU A 26 2.425 -3.336 4.369 1.00 63.50 N ATOM 369 CA LEU A 26 2.733 -1.941 4.668 1.00 42.00 C ATOM 370 C LEU A 26 1.586 -1.282 5.425 1.00 3.51 C ATOM 371 O LEU A 26 1.669 -1.066 6.634 1.00 32.12 O ATOM 372 CB LEU A 26 3.016 -1.172 3.375 1.00 34.31 C ATOM 373 CG LEU A 26 4.462 -1.199 2.882 1.00 74.54 C ATOM 374 CD1 LEU A 26 4.514 -1.523 1.396 1.00 24.31 C ATOM 375 CD2 LEU A 26 5.146 0.131 3.164 1.00 60.14 C ATOM 0 H LEU A 26 1.764 -3.467 3.603 1.00 63.50 H new ATOM 0 HA LEU A 26 3.622 -1.917 5.299 1.00 42.00 H new ATOM 0 HB2 LEU A 26 2.378 -1.575 2.589 1.00 34.31 H new ATOM 0 HB3 LEU A 26 2.723 -0.133 3.522 1.00 34.31 H new ATOM 0 HG LEU A 26 4.995 -1.981 3.422 1.00 74.54 H new ATOM 0 HD11 LEU A 26 5.552 -1.538 1.063 1.00 24.31 H new ATOM 0 HD12 LEU A 26 4.063 -2.499 1.221 1.00 24.31 H new ATOM 0 HD13 LEU A 26 3.965 -0.764 0.839 1.00 24.31 H new ATOM 0 HD21 LEU A 26 6.175 0.094 2.806 1.00 60.14 H new ATOM 0 HD22 LEU A 26 4.612 0.931 2.651 1.00 60.14 H new ATOM 0 HD23 LEU A 26 5.142 0.322 4.237 1.00 60.14 H new ATOM 386 N ARG A 27 0.514 -0.961 4.706 1.00 72.43 N ATOM 387 CA ARG A 27 -0.650 -0.326 5.310 1.00 33.33 C ATOM 388 C ARG A 27 -1.893 -0.541 4.452 1.00 74.22 C ATOM 389 O ARG A 27 -1.854 -1.259 3.453 1.00 71.44 O ATOM 390 CB ARG A 27 -0.399 1.171 5.499 1.00 12.54 C ATOM 391 CG ARG A 27 0.359 1.506 6.773 1.00 31.34 C ATOM 392 CD ARG A 27 1.804 1.877 6.480 1.00 41.25 C ATOM 393 NE ARG A 27 2.639 1.815 7.675 1.00 33.51 N ATOM 394 CZ ARG A 27 2.676 2.769 8.597 1.00 31.53 C ATOM 395 NH1 ARG A 27 1.928 3.855 8.462 1.00 12.20 N ATOM 396 NH2 ARG A 27 3.463 2.638 9.659 1.00 51.04 N ATOM 0 H ARG A 27 0.429 -1.131 3.704 1.00 72.43 H new ATOM 0 HA ARG A 27 -0.819 -0.785 6.284 1.00 33.33 H new ATOM 0 HB2 ARG A 27 0.161 1.548 4.643 1.00 12.54 H new ATOM 0 HB3 ARG A 27 -1.356 1.693 5.508 1.00 12.54 H new ATOM 0 HG2 ARG A 27 -0.134 2.333 7.284 1.00 31.34 H new ATOM 0 HG3 ARG A 27 0.331 0.652 7.449 1.00 31.34 H new ATOM 0 HD2 ARG A 27 2.205 1.203 5.723 1.00 41.25 H new ATOM 0 HD3 ARG A 27 1.842 2.883 6.063 1.00 41.25 H new ATOM 0 HE ARG A 27 3.227 0.993 7.809 1.00 33.51 H new ATOM 0 HH11 ARG A 27 1.322 3.959 7.648 1.00 12.20 H new ATOM 0 HH12 ARG A 27 1.958 4.587 9.172 1.00 12.20 H new ATOM 0 HH21 ARG A 27 4.040 1.804 9.767 1.00 51.04 H new ATOM 0 HH22 ARG A 27 3.491 3.372 10.367 1.00 51.04 H new ATOM 407 N GLY A 28 -2.996 0.086 4.849 1.00 63.43 N ATOM 408 CA GLY A 28 -4.235 -0.050 4.106 1.00 44.32 C ATOM 409 C GLY A 28 -4.112 0.448 2.680 1.00 60.24 C ATOM 410 O GLY A 28 -3.516 -0.216 1.833 1.00 72.23 O ATOM 0 H GLY A 28 -3.054 0.686 5.672 1.00 63.43 H new ATOM 0 HA2 GLY A 28 -4.537 -1.097 4.097 1.00 44.32 H new ATOM 0 HA3 GLY A 28 -5.023 0.505 4.615 1.00 44.32 H new ATOM 414 N ALA A 29 -4.682 1.619 2.412 1.00 61.45 N ATOM 415 CA ALA A 29 -4.633 2.205 1.078 1.00 44.21 C ATOM 416 C ALA A 29 -5.046 1.191 0.017 1.00 21.32 C ATOM 417 O ALA A 29 -5.589 0.132 0.334 1.00 15.22 O ATOM 418 CB ALA A 29 -3.237 2.738 0.787 1.00 50.23 C ATOM 0 H ALA A 29 -5.183 2.180 3.101 1.00 61.45 H new ATOM 0 HA ALA A 29 -5.341 3.033 1.046 1.00 44.21 H new ATOM 0 HB1 ALA A 29 -3.215 3.173 -0.212 1.00 50.23 H new ATOM 0 HB2 ALA A 29 -2.979 3.501 1.521 1.00 50.23 H new ATOM 0 HB3 ALA A 29 -2.517 1.922 0.844 1.00 50.23 H new ATOM 424 N CYS A 30 -4.784 1.519 -1.244 1.00 2.40 N ATOM 425 CA CYS A 30 -5.129 0.639 -2.352 1.00 51.42 C ATOM 426 C CYS A 30 -6.637 0.404 -2.411 1.00 64.51 C ATOM 427 O CYS A 30 -7.366 0.643 -1.447 1.00 75.23 O ATOM 428 CB CYS A 30 -4.399 -0.699 -2.214 1.00 12.45 C ATOM 429 SG CYS A 30 -2.755 -0.733 -2.997 1.00 62.01 S ATOM 0 H CYS A 30 -4.333 2.390 -1.523 1.00 2.40 H new ATOM 0 HA CYS A 30 -4.817 1.122 -3.278 1.00 51.42 H new ATOM 0 HB2 CYS A 30 -4.290 -0.934 -1.155 1.00 12.45 H new ATOM 0 HB3 CYS A 30 -5.015 -1.484 -2.653 1.00 12.45 H new ATOM 433 N PRO A 31 -7.115 -0.075 -3.569 1.00 3.30 N ATOM 434 CA PRO A 31 -8.539 -0.352 -3.783 1.00 5.25 C ATOM 435 C PRO A 31 -9.023 -1.550 -2.974 1.00 54.01 C ATOM 436 O PRO A 31 -8.232 -2.410 -2.587 1.00 22.14 O ATOM 437 CB PRO A 31 -8.622 -0.648 -5.283 1.00 33.45 C ATOM 438 CG PRO A 31 -7.259 -1.128 -5.648 1.00 45.52 C ATOM 439 CD PRO A 31 -6.304 -0.381 -4.759 1.00 43.33 C ATOM 0 HA PRO A 31 -9.169 0.479 -3.465 1.00 5.25 H new ATOM 0 HB2 PRO A 31 -9.379 -1.403 -5.497 1.00 33.45 H new ATOM 0 HB3 PRO A 31 -8.893 0.244 -5.849 1.00 33.45 H new ATOM 0 HG2 PRO A 31 -7.171 -2.204 -5.498 1.00 45.52 H new ATOM 0 HG3 PRO A 31 -7.046 -0.934 -6.699 1.00 45.52 H new ATOM 0 HD2 PRO A 31 -5.433 -0.986 -4.507 1.00 43.33 H new ATOM 0 HD3 PRO A 31 -5.935 0.526 -5.238 1.00 43.33 H new ATOM 444 N ARG A 32 -10.326 -1.601 -2.724 1.00 14.52 N ATOM 445 CA ARG A 32 -10.916 -2.696 -1.961 1.00 32.23 C ATOM 446 C ARG A 32 -10.495 -4.046 -2.533 1.00 55.33 C ATOM 447 O ARG A 32 -10.259 -4.176 -3.734 1.00 75.53 O ATOM 448 CB ARG A 32 -12.442 -2.583 -1.961 1.00 62.02 C ATOM 449 CG ARG A 32 -12.949 -1.185 -1.643 1.00 50.10 C ATOM 450 CD ARG A 32 -13.387 -0.452 -2.900 1.00 52.02 C ATOM 451 NE ARG A 32 -14.752 -0.799 -3.289 1.00 72.41 N ATOM 452 CZ ARG A 32 -15.437 -0.150 -4.223 1.00 74.14 C ATOM 453 NH1 ARG A 32 -14.888 0.873 -4.862 1.00 51.44 N ATOM 454 NH2 ARG A 32 -16.675 -0.527 -4.522 1.00 1.11 N ATOM 0 H ARG A 32 -10.995 -0.898 -3.038 1.00 14.52 H new ATOM 0 HA ARG A 32 -10.554 -2.627 -0.935 1.00 32.23 H new ATOM 0 HB2 ARG A 32 -12.820 -2.884 -2.938 1.00 62.02 H new ATOM 0 HB3 ARG A 32 -12.850 -3.283 -1.232 1.00 62.02 H new ATOM 0 HG2 ARG A 32 -13.786 -1.250 -0.948 1.00 50.10 H new ATOM 0 HG3 ARG A 32 -12.164 -0.617 -1.144 1.00 50.10 H new ATOM 0 HD2 ARG A 32 -13.320 0.623 -2.735 1.00 52.02 H new ATOM 0 HD3 ARG A 32 -12.705 -0.692 -3.716 1.00 52.02 H new ATOM 0 HE ARG A 32 -15.203 -1.583 -2.817 1.00 72.41 H new ATOM 0 HH11 ARG A 32 -13.937 1.164 -4.637 1.00 51.44 H new ATOM 0 HH12 ARG A 32 -15.417 1.370 -5.579 1.00 51.44 H new ATOM 0 HH21 ARG A 32 -17.100 -1.315 -4.034 1.00 1.11 H new ATOM 0 HH22 ARG A 32 -17.201 -0.028 -5.240 1.00 1.11 H new ATOM 465 N GLY A 33 -10.404 -5.048 -1.665 1.00 55.33 N ATOM 466 CA GLY A 33 -10.011 -6.376 -2.102 1.00 44.33 C ATOM 467 C GLY A 33 -8.515 -6.597 -2.013 1.00 31.54 C ATOM 468 O GLY A 33 -8.051 -7.737 -1.960 1.00 44.05 O ATOM 0 H GLY A 33 -10.595 -4.965 -0.667 1.00 55.33 H new ATOM 0 HA2 GLY A 33 -10.522 -7.121 -1.493 1.00 44.33 H new ATOM 0 HA3 GLY A 33 -10.337 -6.528 -3.131 1.00 44.33 H new ATOM 472 N SER A 34 -7.757 -5.505 -1.993 1.00 54.14 N ATOM 473 CA SER A 34 -6.303 -5.586 -1.914 1.00 62.32 C ATOM 474 C SER A 34 -5.755 -4.552 -0.935 1.00 62.55 C ATOM 475 O SER A 34 -6.395 -3.536 -0.666 1.00 44.25 O ATOM 476 CB SER A 34 -5.683 -5.375 -3.297 1.00 30.14 C ATOM 477 OG SER A 34 -6.495 -4.534 -4.098 1.00 4.22 O ATOM 0 H SER A 34 -8.125 -4.555 -2.030 1.00 54.14 H new ATOM 0 HA SER A 34 -6.038 -6.580 -1.553 1.00 62.32 H new ATOM 0 HB2 SER A 34 -4.692 -4.935 -3.191 1.00 30.14 H new ATOM 0 HB3 SER A 34 -5.553 -6.338 -3.791 1.00 30.14 H new ATOM 0 HG SER A 34 -6.867 -3.815 -3.545 1.00 4.22 H new ATOM 482 N ARG A 35 -4.565 -4.818 -0.407 1.00 32.31 N ATOM 483 CA ARG A 35 -3.930 -3.913 0.542 1.00 62.22 C ATOM 484 C ARG A 35 -2.514 -3.560 0.094 1.00 14.33 C ATOM 485 O ARG A 35 -1.948 -4.214 -0.781 1.00 23.34 O ATOM 486 CB ARG A 35 -3.894 -4.543 1.935 1.00 33.31 C ATOM 487 CG ARG A 35 -2.984 -5.759 2.029 1.00 1.12 C ATOM 488 CD ARG A 35 -3.787 -7.048 2.125 1.00 43.21 C ATOM 489 NE ARG A 35 -4.714 -7.032 3.253 1.00 31.23 N ATOM 490 CZ ARG A 35 -5.789 -7.809 3.333 1.00 42.23 C ATOM 491 NH1 ARG A 35 -6.070 -8.659 2.353 1.00 42.53 N ATOM 492 NH2 ARG A 35 -6.585 -7.738 4.391 1.00 64.13 N ATOM 0 H ARG A 35 -4.021 -5.654 -0.621 1.00 32.31 H new ATOM 0 HA ARG A 35 -4.519 -2.997 0.581 1.00 62.22 H new ATOM 0 HB2 ARG A 35 -3.562 -3.795 2.655 1.00 33.31 H new ATOM 0 HB3 ARG A 35 -4.905 -4.833 2.220 1.00 33.31 H new ATOM 0 HG2 ARG A 35 -2.334 -5.798 1.155 1.00 1.12 H new ATOM 0 HG3 ARG A 35 -2.338 -5.665 2.902 1.00 1.12 H new ATOM 0 HD2 ARG A 35 -4.344 -7.198 1.200 1.00 43.21 H new ATOM 0 HD3 ARG A 35 -3.106 -7.893 2.227 1.00 43.21 H new ATOM 0 HE ARG A 35 -4.526 -6.389 4.022 1.00 31.23 H new ATOM 0 HH11 ARG A 35 -5.460 -8.716 1.537 1.00 42.53 H new ATOM 0 HH12 ARG A 35 -6.895 -9.255 2.416 1.00 42.53 H new ATOM 0 HH21 ARG A 35 -6.373 -7.086 5.146 1.00 64.13 H new ATOM 0 HH22 ARG A 35 -7.410 -8.336 4.450 1.00 64.13 H new ATOM 503 N CYS A 36 -1.948 -2.521 0.699 1.00 53.30 N ATOM 504 CA CYS A 36 -0.602 -2.080 0.363 1.00 25.21 C ATOM 505 C CYS A 36 0.441 -3.051 0.910 1.00 33.41 C ATOM 506 O CYS A 36 0.586 -3.206 2.122 1.00 62.30 O ATOM 507 CB CYS A 36 -0.347 -0.678 0.919 1.00 45.45 C ATOM 508 SG CYS A 36 1.090 0.166 0.181 1.00 2.43 S ATOM 0 H CYS A 36 -2.403 -1.969 1.426 1.00 53.30 H new ATOM 0 HA CYS A 36 -0.517 -2.054 -0.723 1.00 25.21 H new ATOM 0 HB2 CYS A 36 -1.236 -0.068 0.757 1.00 45.45 H new ATOM 0 HB3 CYS A 36 -0.200 -0.748 1.997 1.00 45.45 H new ATOM 512 N CYS A 37 1.164 -3.705 0.006 1.00 22.34 N ATOM 513 CA CYS A 37 2.193 -4.661 0.395 1.00 54.11 C ATOM 514 C CYS A 37 3.510 -4.364 -0.316 1.00 51.13 C ATOM 515 O CYS A 37 3.521 -3.841 -1.431 1.00 53.25 O ATOM 516 CB CYS A 37 1.739 -6.087 0.078 1.00 41.12 C ATOM 517 SG CYS A 37 1.992 -7.268 1.441 1.00 74.21 S ATOM 0 H CYS A 37 1.055 -3.590 -1.002 1.00 22.34 H new ATOM 0 HA CYS A 37 2.353 -4.568 1.469 1.00 54.11 H new ATOM 0 HB2 CYS A 37 0.681 -6.070 -0.182 1.00 41.12 H new ATOM 0 HB3 CYS A 37 2.278 -6.442 -0.801 1.00 41.12 H new ATOM 521 N MET A 38 4.618 -4.700 0.336 1.00 42.40 N ATOM 522 CA MET A 38 5.939 -4.470 -0.236 1.00 32.43 C ATOM 523 C MET A 38 6.320 -5.594 -1.195 1.00 33.23 C ATOM 524 O MET A 38 6.253 -6.777 -0.861 1.00 65.13 O ATOM 525 CB MET A 38 6.986 -4.357 0.875 1.00 70.20 C ATOM 526 CG MET A 38 8.078 -3.343 0.579 1.00 71.54 C ATOM 527 SD MET A 38 9.406 -4.027 -0.432 1.00 12.22 S ATOM 528 CE MET A 38 10.814 -3.786 0.649 1.00 64.15 C ATOM 0 H MET A 38 4.627 -5.132 1.260 1.00 42.40 H new ATOM 0 HA MET A 38 5.908 -3.534 -0.794 1.00 32.43 H new ATOM 0 HB2 MET A 38 6.489 -4.082 1.805 1.00 70.20 H new ATOM 0 HB3 MET A 38 7.442 -5.334 1.034 1.00 70.20 H new ATOM 0 HG2 MET A 38 7.642 -2.485 0.067 1.00 71.54 H new ATOM 0 HG3 MET A 38 8.493 -2.977 1.518 1.00 71.54 H new ATOM 0 HE1 MET A 38 11.715 -4.161 0.162 1.00 64.15 H new ATOM 0 HE2 MET A 38 10.932 -2.723 0.862 1.00 64.15 H new ATOM 0 HE3 MET A 38 10.654 -4.327 1.581 1.00 64.15 H new ATOM 536 N PRO A 39 6.727 -5.217 -2.417 1.00 21.13 N ATOM 537 CA PRO A 39 7.125 -6.179 -3.449 1.00 64.03 C ATOM 538 C PRO A 39 8.442 -6.874 -3.117 1.00 54.44 C ATOM 539 O PRO A 39 8.969 -6.733 -2.014 1.00 65.00 O ATOM 540 CB PRO A 39 7.280 -5.311 -4.701 1.00 62.13 C ATOM 541 CG PRO A 39 7.579 -3.947 -4.181 1.00 64.55 C ATOM 542 CD PRO A 39 6.830 -3.825 -2.883 1.00 2.13 C ATOM 0 HA PRO A 39 6.398 -6.984 -3.558 1.00 64.03 H new ATOM 0 HB2 PRO A 39 8.084 -5.677 -5.339 1.00 62.13 H new ATOM 0 HB3 PRO A 39 6.370 -5.315 -5.301 1.00 62.13 H new ATOM 0 HG2 PRO A 39 8.650 -3.814 -4.027 1.00 64.55 H new ATOM 0 HG3 PRO A 39 7.261 -3.181 -4.889 1.00 64.55 H new ATOM 0 HD2 PRO A 39 7.365 -3.200 -2.168 1.00 2.13 H new ATOM 0 HD3 PRO A 39 5.847 -3.376 -3.027 1.00 2.13 H new