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= -2.14 X(o=-2.1,f=-1.9) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.37) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.507 F(o=-1.3,f=-0.51) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -107:sc= -0.111 (180deg=-1.56) USER MOD ----------------------------------------------------------------- ATOM 127 N PRO A 7 -0.558 9.689 -0.274 1.00 72.25 N ATOM 128 CA PRO A 7 -0.632 8.507 0.588 1.00 13.30 C ATOM 129 C PRO A 7 0.705 7.784 0.697 1.00 33.21 C ATOM 130 O PRO A 7 1.658 8.078 -0.024 1.00 74.43 O ATOM 131 CB PRO A 7 -1.663 7.619 -0.116 1.00 42.44 C ATOM 132 CG PRO A 7 -1.607 8.034 -1.545 1.00 40.33 C ATOM 133 CD PRO A 7 -1.292 9.504 -1.538 1.00 41.33 C ATOM 0 HA PRO A 7 -0.899 8.766 1.612 1.00 13.30 H new ATOM 0 HB2 PRO A 7 -1.420 6.563 -0.001 1.00 42.44 H new ATOM 0 HB3 PRO A 7 -2.660 7.764 0.300 1.00 42.44 H new ATOM 0 HG2 PRO A 7 -0.843 7.474 -2.084 1.00 40.33 H new ATOM 0 HG3 PRO A 7 -2.556 7.841 -2.045 1.00 40.33 H new ATOM 0 HD2 PRO A 7 -0.688 9.790 -2.399 1.00 41.33 H new ATOM 0 HD3 PRO A 7 -2.198 10.109 -1.569 1.00 41.33 H new ATOM 138 N PRO A 8 0.782 6.813 1.622 1.00 42.42 N ATOM 139 CA PRO A 8 1.998 6.029 1.846 1.00 50.32 C ATOM 140 C PRO A 8 2.300 5.083 0.689 1.00 22.10 C ATOM 141 O PRO A 8 3.423 5.039 0.187 1.00 34.20 O ATOM 142 CB PRO A 8 1.678 5.233 3.115 1.00 41.13 C ATOM 143 CG PRO A 8 0.191 5.136 3.136 1.00 71.03 C ATOM 144 CD PRO A 8 -0.317 6.410 2.517 1.00 62.43 C ATOM 0 HA PRO A 8 2.880 6.663 1.933 1.00 50.32 H new ATOM 0 HB2 PRO A 8 2.139 4.246 3.090 1.00 41.13 H new ATOM 0 HB3 PRO A 8 2.054 5.738 4.005 1.00 41.13 H new ATOM 0 HG2 PRO A 8 -0.151 4.266 2.575 1.00 71.03 H new ATOM 0 HG3 PRO A 8 -0.178 5.023 4.155 1.00 71.03 H new ATOM 0 HD2 PRO A 8 -1.245 6.249 1.968 1.00 62.43 H new ATOM 0 HD3 PRO A 8 -0.521 7.170 3.271 1.00 62.43 H new ATOM 149 N CYS A 9 1.291 4.329 0.267 1.00 50.12 N ATOM 150 CA CYS A 9 1.447 3.385 -0.832 1.00 35.24 C ATOM 151 C CYS A 9 1.988 4.084 -2.076 1.00 74.32 C ATOM 152 O CYS A 9 2.632 3.460 -2.919 1.00 61.03 O ATOM 153 CB CYS A 9 0.110 2.713 -1.150 1.00 44.44 C ATOM 154 SG CYS A 9 0.239 0.934 -1.517 1.00 30.12 S ATOM 0 H CYS A 9 0.355 4.354 0.671 1.00 50.12 H new ATOM 0 HA CYS A 9 2.163 2.623 -0.525 1.00 35.24 H new ATOM 0 HB2 CYS A 9 -0.563 2.850 -0.304 1.00 44.44 H new ATOM 0 HB3 CYS A 9 -0.344 3.217 -2.004 1.00 44.44 H new ATOM 158 N GLU A 10 1.721 5.381 -2.184 1.00 21.03 N ATOM 159 CA GLU A 10 2.180 6.163 -3.325 1.00 63.25 C ATOM 160 C GLU A 10 3.646 6.553 -3.163 1.00 13.35 C ATOM 161 O GLU A 10 4.475 6.265 -4.026 1.00 73.12 O ATOM 162 CB GLU A 10 1.322 7.420 -3.488 1.00 2.24 C ATOM 163 CG GLU A 10 1.756 8.307 -4.644 1.00 12.22 C ATOM 164 CD GLU A 10 2.466 9.563 -4.180 1.00 62.53 C ATOM 165 OE1 GLU A 10 2.013 10.167 -3.185 1.00 23.21 O ATOM 166 OE2 GLU A 10 3.474 9.942 -4.811 1.00 64.14 O ATOM 0 H GLU A 10 1.189 5.913 -1.495 1.00 21.03 H new ATOM 0 HA GLU A 10 2.082 5.546 -4.218 1.00 63.25 H new ATOM 0 HB2 GLU A 10 0.284 7.124 -3.638 1.00 2.24 H new ATOM 0 HB3 GLU A 10 1.359 7.997 -2.564 1.00 2.24 H new ATOM 0 HG2 GLU A 10 2.417 7.743 -5.302 1.00 12.22 H new ATOM 0 HG3 GLU A 10 0.881 8.585 -5.232 1.00 12.22 H new ATOM 171 N ASP A 11 3.959 7.210 -2.052 1.00 2.33 N ATOM 172 CA ASP A 11 5.324 7.639 -1.774 1.00 62.12 C ATOM 173 C ASP A 11 6.302 6.479 -1.935 1.00 64.04 C ATOM 174 O ASP A 11 7.328 6.606 -2.603 1.00 51.04 O ATOM 175 CB ASP A 11 5.424 8.215 -0.359 1.00 54.34 C ATOM 176 CG ASP A 11 5.711 9.703 -0.360 1.00 52.21 C ATOM 177 OD1 ASP A 11 6.594 10.137 -1.129 1.00 33.13 O ATOM 178 OD2 ASP A 11 5.053 10.435 0.410 1.00 22.50 O ATOM 0 H ASP A 11 3.284 7.457 -1.328 1.00 2.33 H new ATOM 0 HA ASP A 11 5.587 8.415 -2.493 1.00 62.12 H new ATOM 0 HB2 ASP A 11 4.491 8.028 0.173 1.00 54.34 H new ATOM 0 HB3 ASP A 11 6.212 7.696 0.187 1.00 54.34 H new ATOM 182 N VAL A 12 5.977 5.349 -1.316 1.00 24.43 N ATOM 183 CA VAL A 12 6.827 4.165 -1.390 1.00 43.32 C ATOM 184 C VAL A 12 6.534 3.358 -2.650 1.00 73.30 C ATOM 185 O VAL A 12 7.314 2.488 -3.035 1.00 52.20 O ATOM 186 CB VAL A 12 6.636 3.261 -0.159 1.00 34.20 C ATOM 187 CG1 VAL A 12 6.811 4.059 1.123 1.00 21.20 C ATOM 188 CG2 VAL A 12 5.271 2.589 -0.196 1.00 2.13 C ATOM 0 H VAL A 12 5.132 5.228 -0.758 1.00 24.43 H new ATOM 0 HA VAL A 12 7.859 4.516 -1.418 1.00 43.32 H new ATOM 0 HB VAL A 12 7.399 2.483 -0.181 1.00 34.20 H new ATOM 0 HG11 VAL A 12 6.672 3.403 1.982 1.00 21.20 H new ATOM 0 HG12 VAL A 12 7.813 4.487 1.151 1.00 21.20 H new ATOM 0 HG13 VAL A 12 6.073 4.861 1.156 1.00 21.20 H new ATOM 0 HG21 VAL A 12 5.154 1.954 0.682 1.00 2.13 H new ATOM 0 HG22 VAL A 12 4.491 3.350 -0.200 1.00 2.13 H new ATOM 0 HG23 VAL A 12 5.189 1.981 -1.097 1.00 2.13 H new ATOM 198 N ASN A 13 5.408 3.655 -3.289 1.00 35.12 N ATOM 199 CA ASN A 13 5.013 2.957 -4.507 1.00 61.33 C ATOM 200 C ASN A 13 5.057 1.445 -4.306 1.00 63.04 C ATOM 201 O ASN A 13 5.962 0.769 -4.794 1.00 45.14 O ATOM 202 CB ASN A 13 5.927 3.355 -5.667 1.00 43.21 C ATOM 203 CG ASN A 13 6.223 4.843 -5.685 1.00 34.24 C ATOM 204 OD1 ASN A 13 5.510 5.621 -6.318 1.00 14.34 O ATOM 205 ND2 ASN A 13 7.281 5.243 -4.989 1.00 71.21 N ATOM 0 H ASN A 13 4.753 4.374 -2.984 1.00 35.12 H new ATOM 0 HA ASN A 13 3.989 3.245 -4.745 1.00 61.33 H new ATOM 0 HB2 ASN A 13 6.863 2.802 -5.595 1.00 43.21 H new ATOM 0 HB3 ASN A 13 5.460 3.069 -6.609 1.00 43.21 H new ATOM 0 HD21 ASN A 13 7.531 6.232 -4.964 1.00 71.21 H new ATOM 0 HD22 ASN A 13 7.843 4.562 -4.479 1.00 71.21 H new ATOM 211 N GLY A 14 4.073 0.919 -3.583 1.00 23.31 N ATOM 212 CA GLY A 14 4.018 -0.508 -3.329 1.00 74.30 C ATOM 213 C GLY A 14 3.022 -1.217 -4.225 1.00 42.21 C ATOM 214 O GLY A 14 2.487 -0.624 -5.162 1.00 21.31 O ATOM 0 H GLY A 14 3.312 1.457 -3.168 1.00 23.31 H new ATOM 0 HA2 GLY A 14 5.008 -0.939 -3.478 1.00 74.30 H new ATOM 0 HA3 GLY A 14 3.750 -0.679 -2.286 1.00 74.30 H new ATOM 218 N GLN A 15 2.772 -2.491 -3.938 1.00 55.03 N ATOM 219 CA GLN A 15 1.835 -3.282 -4.726 1.00 21.31 C ATOM 220 C GLN A 15 0.591 -3.622 -3.913 1.00 53.51 C ATOM 221 O GLN A 15 0.686 -4.056 -2.765 1.00 42.10 O ATOM 222 CB GLN A 15 2.505 -4.567 -5.216 1.00 12.02 C ATOM 223 CG GLN A 15 3.888 -4.346 -5.806 1.00 4.20 C ATOM 224 CD GLN A 15 4.337 -5.492 -6.690 1.00 71.13 C ATOM 225 OE1 GLN A 15 4.110 -5.483 -7.901 1.00 30.30 O ATOM 226 NE2 GLN A 15 4.977 -6.488 -6.089 1.00 50.33 N ATOM 0 H GLN A 15 3.206 -2.997 -3.166 1.00 55.03 H new ATOM 0 HA GLN A 15 1.532 -2.687 -5.588 1.00 21.31 H new ATOM 0 HB2 GLN A 15 2.582 -5.267 -4.384 1.00 12.02 H new ATOM 0 HB3 GLN A 15 1.869 -5.034 -5.968 1.00 12.02 H new ATOM 0 HG2 GLN A 15 3.888 -3.423 -6.386 1.00 4.20 H new ATOM 0 HG3 GLN A 15 4.607 -4.213 -4.997 1.00 4.20 H new ATOM 0 HE21 GLN A 15 5.143 -6.454 -5.083 1.00 50.33 H new ATOM 0 HE22 GLN A 15 5.302 -7.287 -6.633 1.00 50.33 H new ATOM 233 N CYS A 16 -0.578 -3.421 -4.516 1.00 25.04 N ATOM 234 CA CYS A 16 -1.841 -3.704 -3.847 1.00 52.41 C ATOM 235 C CYS A 16 -2.180 -5.190 -3.931 1.00 60.15 C ATOM 236 O CYS A 16 -2.846 -5.632 -4.867 1.00 34.14 O ATOM 237 CB CYS A 16 -2.968 -2.878 -4.470 1.00 50.11 C ATOM 238 SG CYS A 16 -2.840 -1.089 -4.153 1.00 41.44 S ATOM 0 H CYS A 16 -0.675 -3.063 -5.466 1.00 25.04 H new ATOM 0 HA CYS A 16 -1.736 -3.431 -2.797 1.00 52.41 H new ATOM 0 HB2 CYS A 16 -2.975 -3.046 -5.547 1.00 50.11 H new ATOM 0 HB3 CYS A 16 -3.923 -3.237 -4.086 1.00 50.11 H new ATOM 242 N GLN A 17 -1.715 -5.954 -2.948 1.00 3.21 N ATOM 243 CA GLN A 17 -1.968 -7.388 -2.910 1.00 61.52 C ATOM 244 C GLN A 17 -2.809 -7.762 -1.694 1.00 54.50 C ATOM 245 O GLN A 17 -2.897 -7.019 -0.717 1.00 4.31 O ATOM 246 CB GLN A 17 -0.648 -8.160 -2.887 1.00 24.31 C ATOM 247 CG GLN A 17 0.529 -7.371 -3.439 1.00 12.53 C ATOM 248 CD GLN A 17 1.693 -8.257 -3.834 1.00 1.22 C ATOM 249 OE1 GLN A 17 2.146 -9.093 -3.050 1.00 13.24 O ATOM 250 NE2 GLN A 17 2.187 -8.079 -5.054 1.00 62.35 N ATOM 0 H GLN A 17 -1.161 -5.603 -2.167 1.00 3.21 H new ATOM 0 HA GLN A 17 -2.523 -7.656 -3.809 1.00 61.52 H new ATOM 0 HB2 GLN A 17 -0.427 -8.455 -1.861 1.00 24.31 H new ATOM 0 HB3 GLN A 17 -0.763 -9.077 -3.465 1.00 24.31 H new ATOM 0 HG2 GLN A 17 0.202 -6.799 -4.307 1.00 12.53 H new ATOM 0 HG3 GLN A 17 0.862 -6.652 -2.690 1.00 12.53 H new ATOM 0 HE21 GLN A 17 1.781 -7.375 -5.671 1.00 62.35 H new ATOM 0 HE22 GLN A 17 2.972 -8.646 -5.374 1.00 62.35 H new ATOM 257 N PRO A 18 -3.447 -8.942 -1.754 1.00 23.40 N ATOM 258 CA PRO A 18 -4.293 -9.440 -0.665 1.00 72.13 C ATOM 259 C PRO A 18 -3.484 -9.828 0.567 1.00 74.15 C ATOM 260 O PRO A 18 -2.289 -9.541 0.653 1.00 71.44 O ATOM 261 CB PRO A 18 -4.963 -10.674 -1.275 1.00 33.41 C ATOM 262 CG PRO A 18 -4.027 -11.125 -2.343 1.00 21.54 C ATOM 263 CD PRO A 18 -3.388 -9.878 -2.888 1.00 35.12 C ATOM 0 HA PRO A 18 -4.996 -8.684 -0.316 1.00 72.13 H new ATOM 0 HB2 PRO A 18 -5.115 -11.452 -0.527 1.00 33.41 H new ATOM 0 HB3 PRO A 18 -5.943 -10.430 -1.685 1.00 33.41 H new ATOM 0 HG2 PRO A 18 -3.276 -11.805 -1.942 1.00 21.54 H new ATOM 0 HG3 PRO A 18 -4.560 -11.665 -3.126 1.00 21.54 H new ATOM 0 HD2 PRO A 18 -2.362 -10.059 -3.207 1.00 35.12 H new ATOM 0 HD3 PRO A 18 -3.928 -9.495 -3.754 1.00 35.12 H new ATOM 268 N ARG A 19 -4.140 -10.483 1.519 1.00 20.01 N ATOM 269 CA ARG A 19 -3.481 -10.909 2.747 1.00 43.13 C ATOM 270 C ARG A 19 -3.082 -12.380 2.667 1.00 31.43 C ATOM 271 O ARG A 19 -3.291 -13.143 3.609 1.00 24.42 O ATOM 272 CB ARG A 19 -4.401 -10.684 3.949 1.00 10.33 C ATOM 273 CG ARG A 19 -5.863 -10.982 3.662 1.00 54.30 C ATOM 274 CD ARG A 19 -6.057 -12.414 3.187 1.00 64.44 C ATOM 275 NE ARG A 19 -7.469 -12.753 3.035 1.00 74.54 N ATOM 276 CZ ARG A 19 -7.902 -13.807 2.350 1.00 51.52 C ATOM 277 NH1 ARG A 19 -7.036 -14.617 1.758 1.00 14.53 N ATOM 278 NH2 ARG A 19 -9.203 -14.050 2.258 1.00 51.51 N ATOM 0 H ARG A 19 -5.128 -10.730 1.463 1.00 20.01 H new ATOM 0 HA ARG A 19 -2.578 -10.311 2.872 1.00 43.13 H new ATOM 0 HB2 ARG A 19 -4.066 -11.312 4.774 1.00 10.33 H new ATOM 0 HB3 ARG A 19 -4.308 -9.649 4.278 1.00 10.33 H new ATOM 0 HG2 ARG A 19 -6.453 -10.813 4.563 1.00 54.30 H new ATOM 0 HG3 ARG A 19 -6.234 -10.293 2.904 1.00 54.30 H new ATOM 0 HD2 ARG A 19 -5.546 -12.552 2.234 1.00 64.44 H new ATOM 0 HD3 ARG A 19 -5.594 -13.098 3.899 1.00 64.44 H new ATOM 0 HE ARG A 19 -8.161 -12.148 3.478 1.00 74.54 H new ATOM 0 HH11 ARG A 19 -6.035 -14.432 1.827 1.00 14.53 H new ATOM 0 HH12 ARG A 19 -7.370 -15.425 1.233 1.00 14.53 H new ATOM 0 HH21 ARG A 19 -9.871 -13.428 2.713 1.00 51.51 H new ATOM 0 HH22 ARG A 19 -9.535 -14.859 1.732 1.00 51.51 H new ATOM 289 N GLY A 20 -2.507 -12.771 1.534 1.00 23.04 N ATOM 290 CA GLY A 20 -2.088 -14.147 1.351 1.00 34.13 C ATOM 291 C GLY A 20 -0.835 -14.266 0.504 1.00 15.35 C ATOM 292 O GLY A 20 -0.711 -15.184 -0.305 1.00 70.44 O ATOM 0 H GLY A 20 -2.324 -12.158 0.739 1.00 23.04 H new ATOM 0 HA2 GLY A 20 -1.908 -14.601 2.325 1.00 34.13 H new ATOM 0 HA3 GLY A 20 -2.895 -14.709 0.881 1.00 34.13 H new ATOM 296 N ASN A 21 0.092 -13.334 0.691 1.00 32.54 N ATOM 297 CA ASN A 21 1.340 -13.337 -0.065 1.00 62.10 C ATOM 298 C ASN A 21 2.540 -13.192 0.867 1.00 52.44 C ATOM 299 O ASN A 21 2.466 -12.561 1.921 1.00 62.15 O ATOM 300 CB ASN A 21 1.340 -12.204 -1.093 1.00 73.23 C ATOM 301 CG ASN A 21 0.333 -11.121 -0.760 1.00 12.33 C ATOM 302 OD1 ASN A 21 -0.706 -11.008 -1.580 1.00 70.24 O flip ATOM 303 ND2 ASN A 21 0.486 -10.396 0.222 1.00 51.35 N flip ATOM 0 H ASN A 21 0.004 -12.568 1.358 1.00 32.54 H new ATOM 0 HA ASN A 21 1.419 -14.291 -0.585 1.00 62.10 H new ATOM 0 HB2 ASN A 21 2.337 -11.766 -1.146 1.00 73.23 H new ATOM 0 HB3 ASN A 21 1.118 -12.612 -2.079 1.00 73.23 H new ATOM 0 HD21 ASN A 21 1.300 -10.519 0.825 1.00 51.35 H new ATOM 0 HD22 ASN A 21 -0.201 -9.672 0.434 1.00 51.35 H new ATOM 309 N PRO A 22 3.672 -13.790 0.468 1.00 32.34 N ATOM 310 CA PRO A 22 4.911 -13.743 1.252 1.00 53.41 C ATOM 311 C PRO A 22 5.535 -12.352 1.265 1.00 12.23 C ATOM 312 O PRO A 22 6.491 -12.096 1.997 1.00 64.12 O ATOM 313 CB PRO A 22 5.827 -14.733 0.529 1.00 5.03 C ATOM 314 CG PRO A 22 5.318 -14.766 -0.871 1.00 32.15 C ATOM 315 CD PRO A 22 3.832 -14.561 -0.777 1.00 3.24 C ATOM 0 HA PRO A 22 4.740 -13.988 2.300 1.00 53.41 H new ATOM 0 HB2 PRO A 22 6.867 -14.409 0.565 1.00 5.03 H new ATOM 0 HB3 PRO A 22 5.785 -15.720 0.989 1.00 5.03 H new ATOM 0 HG2 PRO A 22 5.782 -13.985 -1.473 1.00 32.15 H new ATOM 0 HG3 PRO A 22 5.551 -15.718 -1.348 1.00 32.15 H new ATOM 0 HD2 PRO A 22 3.446 -14.017 -1.639 1.00 3.24 H new ATOM 0 HD3 PRO A 22 3.297 -15.510 -0.734 1.00 3.24 H new ATOM 320 N CYS A 23 4.987 -11.455 0.451 1.00 60.20 N ATOM 321 CA CYS A 23 5.490 -10.089 0.369 1.00 40.14 C ATOM 322 C CYS A 23 5.394 -9.392 1.724 1.00 43.54 C ATOM 323 O CYS A 23 5.116 -10.026 2.743 1.00 43.20 O ATOM 324 CB CYS A 23 4.707 -9.298 -0.681 1.00 34.24 C ATOM 325 SG CYS A 23 3.071 -8.730 -0.116 1.00 55.43 S ATOM 0 H CYS A 23 4.195 -11.650 -0.161 1.00 60.20 H new ATOM 0 HA CYS A 23 6.539 -10.131 0.075 1.00 40.14 H new ATOM 0 HB2 CYS A 23 5.296 -8.432 -0.982 1.00 34.24 H new ATOM 0 HB3 CYS A 23 4.578 -9.920 -1.567 1.00 34.24 H new ATOM 329 N LEU A 24 5.626 -8.083 1.725 1.00 1.54 N ATOM 330 CA LEU A 24 5.565 -7.298 2.954 1.00 71.43 C ATOM 331 C LEU A 24 4.282 -6.478 3.014 1.00 13.20 C ATOM 332 O LEU A 24 3.676 -6.178 1.985 1.00 44.44 O ATOM 333 CB LEU A 24 6.781 -6.373 3.051 1.00 14.05 C ATOM 334 CG LEU A 24 6.835 -5.464 4.279 1.00 11.35 C ATOM 335 CD1 LEU A 24 6.883 -6.291 5.555 1.00 42.43 C ATOM 336 CD2 LEU A 24 8.035 -4.533 4.200 1.00 41.31 C ATOM 0 H LEU A 24 5.858 -7.544 0.891 1.00 1.54 H new ATOM 0 HA LEU A 24 5.572 -7.988 3.798 1.00 71.43 H new ATOM 0 HB2 LEU A 24 7.682 -6.987 3.038 1.00 14.05 H new ATOM 0 HB3 LEU A 24 6.809 -5.747 2.159 1.00 14.05 H new ATOM 0 HG LEU A 24 5.930 -4.857 4.298 1.00 11.35 H new ATOM 0 HD11 LEU A 24 6.921 -5.626 6.418 1.00 42.43 H new ATOM 0 HD12 LEU A 24 5.992 -6.916 5.617 1.00 42.43 H new ATOM 0 HD13 LEU A 24 7.770 -6.924 5.545 1.00 42.43 H new ATOM 0 HD21 LEU A 24 8.058 -3.893 5.082 1.00 41.31 H new ATOM 0 HD22 LEU A 24 8.951 -5.123 4.156 1.00 41.31 H new ATOM 0 HD23 LEU A 24 7.958 -3.915 3.305 1.00 41.31 H new ATOM 347 N ARG A 25 3.873 -6.116 4.225 1.00 60.23 N ATOM 348 CA ARG A 25 2.660 -5.329 4.419 1.00 62.53 C ATOM 349 C ARG A 25 3.001 -3.888 4.790 1.00 70.53 C ATOM 350 O ARG A 25 4.035 -3.622 5.403 1.00 24.22 O ATOM 351 CB ARG A 25 1.789 -5.954 5.509 1.00 34.43 C ATOM 352 CG ARG A 25 0.551 -6.654 4.972 1.00 11.43 C ATOM 353 CD ARG A 25 0.862 -8.077 4.536 1.00 53.32 C ATOM 354 NE ARG A 25 0.886 -9.004 5.665 1.00 51.43 N ATOM 355 CZ ARG A 25 1.187 -10.293 5.552 1.00 22.40 C ATOM 356 NH1 ARG A 25 1.488 -10.806 4.366 1.00 4.34 N ATOM 357 NH2 ARG A 25 1.188 -11.072 6.626 1.00 50.44 N ATOM 0 H ARG A 25 4.363 -6.355 5.087 1.00 60.23 H new ATOM 0 HA ARG A 25 2.107 -5.324 3.480 1.00 62.53 H new ATOM 0 HB2 ARG A 25 2.386 -6.671 6.073 1.00 34.43 H new ATOM 0 HB3 ARG A 25 1.482 -5.176 6.208 1.00 34.43 H new ATOM 0 HG2 ARG A 25 -0.222 -6.668 5.740 1.00 11.43 H new ATOM 0 HG3 ARG A 25 0.151 -6.092 4.128 1.00 11.43 H new ATOM 0 HD2 ARG A 25 0.115 -8.406 3.813 1.00 53.32 H new ATOM 0 HD3 ARG A 25 1.827 -8.098 4.029 1.00 53.32 H new ATOM 0 HE ARG A 25 0.659 -8.642 6.591 1.00 51.43 H new ATOM 0 HH11 ARG A 25 1.489 -10.210 3.538 1.00 4.34 H new ATOM 0 HH12 ARG A 25 1.719 -11.796 4.282 1.00 4.34 H new ATOM 0 HH21 ARG A 25 0.957 -10.681 7.540 1.00 50.44 H new ATOM 0 HH22 ARG A 25 1.419 -12.062 6.538 1.00 50.44 H new ATOM 368 N LEU A 26 2.127 -2.963 4.412 1.00 14.44 N ATOM 369 CA LEU A 26 2.335 -1.549 4.704 1.00 12.05 C ATOM 370 C LEU A 26 1.148 -0.971 5.470 1.00 24.31 C ATOM 371 O LEU A 26 1.212 -0.788 6.686 1.00 32.42 O ATOM 372 CB LEU A 26 2.548 -0.767 3.407 1.00 62.02 C ATOM 373 CG LEU A 26 3.945 -0.856 2.792 1.00 41.44 C ATOM 374 CD1 LEU A 26 3.855 -1.172 1.307 1.00 3.01 C ATOM 375 CD2 LEU A 26 4.712 0.440 3.018 1.00 14.44 C ATOM 0 H LEU A 26 1.267 -3.166 3.902 1.00 14.44 H new ATOM 0 HA LEU A 26 3.225 -1.459 5.327 1.00 12.05 H new ATOM 0 HB2 LEU A 26 1.826 -1.119 2.671 1.00 62.02 H new ATOM 0 HB3 LEU A 26 2.323 0.282 3.598 1.00 62.02 H new ATOM 0 HG LEU A 26 4.486 -1.665 3.283 1.00 41.44 H new ATOM 0 HD11 LEU A 26 4.859 -1.231 0.886 1.00 3.01 H new ATOM 0 HD12 LEU A 26 3.346 -2.126 1.168 1.00 3.01 H new ATOM 0 HD13 LEU A 26 3.295 -0.385 0.801 1.00 3.01 H new ATOM 0 HD21 LEU A 26 5.704 0.358 2.574 1.00 14.44 H new ATOM 0 HD22 LEU A 26 4.174 1.267 2.555 1.00 14.44 H new ATOM 0 HD23 LEU A 26 4.808 0.624 4.088 1.00 14.44 H new ATOM 386 N ARG A 27 0.068 -0.688 4.752 1.00 61.33 N ATOM 387 CA ARG A 27 -1.133 -0.132 5.364 1.00 42.41 C ATOM 388 C ARG A 27 -2.353 -0.365 4.477 1.00 21.30 C ATOM 389 O ARG A 27 -2.267 -1.031 3.447 1.00 3.12 O ATOM 390 CB ARG A 27 -0.954 1.366 5.621 1.00 72.13 C ATOM 391 CG ARG A 27 -0.252 1.679 6.931 1.00 4.44 C ATOM 392 CD ARG A 27 1.190 2.104 6.705 1.00 42.13 C ATOM 393 NE ARG A 27 1.996 1.973 7.915 1.00 64.20 N ATOM 394 CZ ARG A 27 1.943 2.827 8.930 1.00 42.32 C ATOM 395 NH1 ARG A 27 1.123 3.870 8.882 1.00 72.40 N ATOM 396 NH2 ARG A 27 2.708 2.639 9.998 1.00 1.52 N ATOM 0 H ARG A 27 -0.001 -0.834 3.745 1.00 61.33 H new ATOM 0 HA ARG A 27 -1.294 -0.640 6.315 1.00 42.41 H new ATOM 0 HB2 ARG A 27 -0.384 1.801 4.800 1.00 72.13 H new ATOM 0 HB3 ARG A 27 -1.933 1.846 5.619 1.00 72.13 H new ATOM 0 HG2 ARG A 27 -0.788 2.472 7.452 1.00 4.44 H new ATOM 0 HG3 ARG A 27 -0.276 0.801 7.576 1.00 4.44 H new ATOM 0 HD2 ARG A 27 1.626 1.497 5.912 1.00 42.13 H new ATOM 0 HD3 ARG A 27 1.213 3.139 6.364 1.00 42.13 H new ATOM 0 HE ARG A 27 2.635 1.181 7.984 1.00 64.20 H new ATOM 0 HH11 ARG A 27 0.532 4.017 8.064 1.00 72.40 H new ATOM 0 HH12 ARG A 27 1.084 4.525 9.663 1.00 72.40 H new ATOM 0 HH21 ARG A 27 3.338 1.838 10.040 1.00 1.52 H new ATOM 0 HH22 ARG A 27 2.666 3.296 10.777 1.00 1.52 H new ATOM 407 N GLY A 28 -3.491 0.189 4.887 1.00 20.15 N ATOM 408 CA GLY A 28 -4.712 0.029 4.120 1.00 4.33 C ATOM 409 C GLY A 28 -4.918 1.151 3.121 1.00 75.33 C ATOM 410 O GLY A 28 -6.025 1.672 2.982 1.00 21.43 O ATOM 0 H GLY A 28 -3.588 0.745 5.736 1.00 20.15 H new ATOM 0 HA2 GLY A 28 -4.684 -0.924 3.591 1.00 4.33 H new ATOM 0 HA3 GLY A 28 -5.563 -0.009 4.800 1.00 4.33 H new ATOM 414 N ALA A 29 -3.851 1.522 2.422 1.00 15.00 N ATOM 415 CA ALA A 29 -3.921 2.586 1.429 1.00 25.43 C ATOM 416 C ALA A 29 -4.184 2.024 0.037 1.00 70.22 C ATOM 417 O ALA A 29 -3.723 2.573 -0.964 1.00 63.14 O ATOM 418 CB ALA A 29 -2.635 3.401 1.437 1.00 1.03 C ATOM 0 H ALA A 29 -2.928 1.101 2.525 1.00 15.00 H new ATOM 0 HA ALA A 29 -4.754 3.238 1.691 1.00 25.43 H new ATOM 0 HB1 ALA A 29 -2.701 4.192 0.690 1.00 1.03 H new ATOM 0 HB2 ALA A 29 -2.491 3.843 2.423 1.00 1.03 H new ATOM 0 HB3 ALA A 29 -1.791 2.752 1.204 1.00 1.03 H new ATOM 424 N CYS A 30 -4.928 0.925 -0.021 1.00 35.35 N ATOM 425 CA CYS A 30 -5.252 0.285 -1.290 1.00 45.03 C ATOM 426 C CYS A 30 -6.759 0.091 -1.432 1.00 33.50 C ATOM 427 O CYS A 30 -7.514 0.164 -0.462 1.00 44.22 O ATOM 428 CB CYS A 30 -4.540 -1.065 -1.402 1.00 24.22 C ATOM 429 SG CYS A 30 -2.900 -0.976 -2.190 1.00 53.21 S ATOM 0 H CYS A 30 -5.319 0.458 0.798 1.00 35.35 H new ATOM 0 HA CYS A 30 -4.909 0.936 -2.094 1.00 45.03 H new ATOM 0 HB2 CYS A 30 -4.429 -1.490 -0.404 1.00 24.22 H new ATOM 0 HB3 CYS A 30 -5.169 -1.749 -1.972 1.00 24.22 H new ATOM 433 N PRO A 31 -7.209 -0.164 -2.670 1.00 12.04 N ATOM 434 CA PRO A 31 -8.628 -0.374 -2.969 1.00 32.50 C ATOM 435 C PRO A 31 -9.151 -1.691 -2.403 1.00 71.44 C ATOM 436 O PRO A 31 -8.384 -2.626 -2.173 1.00 54.03 O ATOM 437 CB PRO A 31 -8.670 -0.397 -4.499 1.00 3.20 C ATOM 438 CG PRO A 31 -7.302 -0.825 -4.909 1.00 2.32 C ATOM 439 CD PRO A 31 -6.366 -0.265 -3.873 1.00 71.23 C ATOM 0 HA PRO A 31 -9.256 0.397 -2.523 1.00 32.50 H new ATOM 0 HB2 PRO A 31 -9.428 -1.090 -4.864 1.00 3.20 H new ATOM 0 HB3 PRO A 31 -8.915 0.585 -4.903 1.00 3.20 H new ATOM 0 HG2 PRO A 31 -7.230 -1.912 -4.954 1.00 2.32 H new ATOM 0 HG3 PRO A 31 -7.056 -0.448 -5.902 1.00 2.32 H new ATOM 0 HD2 PRO A 31 -5.510 -0.919 -3.710 1.00 71.23 H new ATOM 0 HD3 PRO A 31 -5.972 0.707 -4.171 1.00 71.23 H new ATOM 444 N ARG A 32 -10.460 -1.756 -2.181 1.00 31.41 N ATOM 445 CA ARG A 32 -11.083 -2.959 -1.642 1.00 23.44 C ATOM 446 C ARG A 32 -10.632 -4.198 -2.411 1.00 51.20 C ATOM 447 O ARG A 32 -10.445 -4.152 -3.626 1.00 73.51 O ATOM 448 CB ARG A 32 -12.607 -2.838 -1.696 1.00 62.21 C ATOM 449 CG ARG A 32 -13.142 -2.503 -3.079 1.00 71.30 C ATOM 450 CD ARG A 32 -13.436 -1.017 -3.218 1.00 4.33 C ATOM 451 NE ARG A 32 -14.843 -0.763 -3.517 1.00 14.35 N ATOM 452 CZ ARG A 32 -15.306 0.408 -3.935 1.00 43.03 C ATOM 453 NH1 ARG A 32 -14.477 1.431 -4.103 1.00 34.23 N ATOM 454 NH2 ARG A 32 -16.600 0.561 -4.186 1.00 43.00 N ATOM 0 H ARG A 32 -11.109 -0.991 -2.366 1.00 31.41 H new ATOM 0 HA ARG A 32 -10.770 -3.065 -0.603 1.00 23.44 H new ATOM 0 HB2 ARG A 32 -13.050 -3.776 -1.362 1.00 62.21 H new ATOM 0 HB3 ARG A 32 -12.927 -2.067 -0.995 1.00 62.21 H new ATOM 0 HG2 ARG A 32 -12.415 -2.803 -3.834 1.00 71.30 H new ATOM 0 HG3 ARG A 32 -14.051 -3.074 -3.267 1.00 71.30 H new ATOM 0 HD2 ARG A 32 -13.164 -0.506 -2.295 1.00 4.33 H new ATOM 0 HD3 ARG A 32 -12.816 -0.597 -4.010 1.00 4.33 H new ATOM 0 HE ARG A 32 -15.507 -1.528 -3.398 1.00 14.35 H new ATOM 0 HH11 ARG A 32 -13.482 1.318 -3.911 1.00 34.23 H new ATOM 0 HH12 ARG A 32 -14.835 2.330 -4.424 1.00 34.23 H new ATOM 0 HH21 ARG A 32 -17.241 -0.222 -4.058 1.00 43.00 H new ATOM 0 HH22 ARG A 32 -16.954 1.462 -4.507 1.00 43.00 H new ATOM 465 N GLY A 33 -10.460 -5.304 -1.693 1.00 32.11 N ATOM 466 CA GLY A 33 -10.033 -6.539 -2.325 1.00 61.32 C ATOM 467 C GLY A 33 -8.533 -6.741 -2.246 1.00 50.04 C ATOM 468 O GLY A 33 -8.034 -7.840 -2.492 1.00 43.32 O ATOM 0 H GLY A 33 -10.609 -5.367 -0.686 1.00 32.11 H new ATOM 0 HA2 GLY A 33 -10.536 -7.380 -1.848 1.00 61.32 H new ATOM 0 HA3 GLY A 33 -10.342 -6.534 -3.370 1.00 61.32 H new ATOM 472 N SER A 34 -7.810 -5.677 -1.905 1.00 14.14 N ATOM 473 CA SER A 34 -6.358 -5.743 -1.801 1.00 62.44 C ATOM 474 C SER A 34 -5.843 -4.747 -0.766 1.00 63.22 C ATOM 475 O SER A 34 -6.575 -3.865 -0.319 1.00 4.52 O ATOM 476 CB SER A 34 -5.716 -5.461 -3.160 1.00 60.14 C ATOM 477 OG SER A 34 -6.300 -4.326 -3.777 1.00 5.32 O ATOM 0 H SER A 34 -8.207 -4.761 -1.697 1.00 14.14 H new ATOM 0 HA SER A 34 -6.086 -6.748 -1.480 1.00 62.44 H new ATOM 0 HB2 SER A 34 -4.646 -5.299 -3.033 1.00 60.14 H new ATOM 0 HB3 SER A 34 -5.832 -6.330 -3.807 1.00 60.14 H new ATOM 0 HG SER A 34 -5.870 -4.167 -4.643 1.00 5.32 H new ATOM 482 N ARG A 35 -4.577 -4.896 -0.390 1.00 3.12 N ATOM 483 CA ARG A 35 -3.964 -4.011 0.593 1.00 60.44 C ATOM 484 C ARG A 35 -2.571 -3.581 0.141 1.00 11.23 C ATOM 485 O ARG A 35 -1.943 -4.240 -0.687 1.00 54.14 O ATOM 486 CB ARG A 35 -3.878 -4.707 1.952 1.00 4.44 C ATOM 487 CG ARG A 35 -2.958 -5.916 1.961 1.00 32.44 C ATOM 488 CD ARG A 35 -2.579 -6.317 3.379 1.00 10.12 C ATOM 489 NE ARG A 35 -3.753 -6.546 4.215 1.00 53.20 N ATOM 490 CZ ARG A 35 -3.733 -7.269 5.330 1.00 73.31 C ATOM 491 NH1 ARG A 35 -2.604 -7.830 5.740 1.00 51.42 N ATOM 492 NH2 ARG A 35 -4.844 -7.432 6.037 1.00 44.10 N ATOM 0 H ARG A 35 -3.956 -5.621 -0.751 1.00 3.12 H new ATOM 0 HA ARG A 35 -4.588 -3.122 0.686 1.00 60.44 H new ATOM 0 HB2 ARG A 35 -3.529 -3.991 2.696 1.00 4.44 H new ATOM 0 HB3 ARG A 35 -4.878 -5.020 2.254 1.00 4.44 H new ATOM 0 HG2 ARG A 35 -3.450 -6.752 1.464 1.00 32.44 H new ATOM 0 HG3 ARG A 35 -2.056 -5.692 1.391 1.00 32.44 H new ATOM 0 HD2 ARG A 35 -1.973 -7.222 3.350 1.00 10.12 H new ATOM 0 HD3 ARG A 35 -1.964 -5.535 3.825 1.00 10.12 H new ATOM 0 HE ARG A 35 -4.638 -6.128 3.928 1.00 53.20 H new ATOM 0 HH11 ARG A 35 -1.748 -7.707 5.199 1.00 51.42 H new ATOM 0 HH12 ARG A 35 -2.592 -8.384 6.596 1.00 51.42 H new ATOM 0 HH21 ARG A 35 -5.715 -7.002 5.725 1.00 44.10 H new ATOM 0 HH22 ARG A 35 -4.827 -7.987 6.893 1.00 44.10 H new ATOM 503 N CYS A 36 -2.093 -2.470 0.692 1.00 64.51 N ATOM 504 CA CYS A 36 -0.775 -1.949 0.346 1.00 3.33 C ATOM 505 C CYS A 36 0.325 -2.878 0.850 1.00 21.42 C ATOM 506 O CYS A 36 0.570 -2.975 2.053 1.00 10.11 O ATOM 507 CB CYS A 36 -0.587 -0.551 0.936 1.00 71.12 C ATOM 508 SG CYS A 36 0.935 0.289 0.385 1.00 52.51 S ATOM 0 H CYS A 36 -2.599 -1.913 1.380 1.00 64.51 H new ATOM 0 HA CYS A 36 -0.707 -1.890 -0.740 1.00 3.33 H new ATOM 0 HB2 CYS A 36 -1.446 0.064 0.668 1.00 71.12 H new ATOM 0 HB3 CYS A 36 -0.575 -0.625 2.023 1.00 71.12 H new ATOM 512 N CYS A 37 0.986 -3.561 -0.079 1.00 25.41 N ATOM 513 CA CYS A 37 2.061 -4.481 0.267 1.00 31.43 C ATOM 514 C CYS A 37 3.376 -4.054 -0.379 1.00 11.25 C ATOM 515 O CYS A 37 3.409 -3.673 -1.549 1.00 22.22 O ATOM 516 CB CYS A 37 1.704 -5.904 -0.171 1.00 63.23 C ATOM 517 SG CYS A 37 3.069 -6.796 -0.982 1.00 30.45 S ATOM 0 H CYS A 37 0.795 -3.494 -1.079 1.00 25.41 H new ATOM 0 HA CYS A 37 2.186 -4.460 1.350 1.00 31.43 H new ATOM 0 HB2 CYS A 37 1.381 -6.471 0.702 1.00 63.23 H new ATOM 0 HB3 CYS A 37 0.856 -5.860 -0.854 1.00 63.23 H new ATOM 521 N MET A 38 4.456 -4.119 0.392 1.00 64.11 N ATOM 522 CA MET A 38 5.774 -3.739 -0.106 1.00 4.23 C ATOM 523 C MET A 38 6.378 -4.854 -0.952 1.00 32.42 C ATOM 524 O MET A 38 6.210 -6.041 -0.668 1.00 4.34 O ATOM 525 CB MET A 38 6.706 -3.404 1.059 1.00 25.21 C ATOM 526 CG MET A 38 7.348 -2.030 0.950 1.00 10.52 C ATOM 527 SD MET A 38 9.141 -2.112 0.783 1.00 34.13 S ATOM 528 CE MET A 38 9.656 -1.734 2.456 1.00 1.34 C ATOM 0 H MET A 38 4.445 -4.431 1.363 1.00 64.11 H new ATOM 0 HA MET A 38 5.657 -2.855 -0.733 1.00 4.23 H new ATOM 0 HB2 MET A 38 6.143 -3.460 1.991 1.00 25.21 H new ATOM 0 HB3 MET A 38 7.490 -4.159 1.114 1.00 25.21 H new ATOM 0 HG2 MET A 38 6.931 -1.506 0.090 1.00 10.52 H new ATOM 0 HG3 MET A 38 7.096 -1.444 1.834 1.00 10.52 H new ATOM 0 HE1 MET A 38 10.071 -0.727 2.490 1.00 1.34 H new ATOM 0 HE2 MET A 38 8.797 -1.795 3.124 1.00 1.34 H new ATOM 0 HE3 MET A 38 10.414 -2.450 2.774 1.00 1.34 H new ATOM 536 N PRO A 39 7.097 -4.469 -2.016 1.00 14.21 N ATOM 537 CA PRO A 39 7.740 -5.422 -2.924 1.00 14.11 C ATOM 538 C PRO A 39 8.914 -6.144 -2.270 1.00 54.04 C ATOM 539 O PRO A 39 9.220 -5.919 -1.100 1.00 22.43 O ATOM 540 CB PRO A 39 8.231 -4.541 -4.076 1.00 15.51 C ATOM 541 CG PRO A 39 8.400 -3.190 -3.472 1.00 45.14 C ATOM 542 CD PRO A 39 7.337 -3.072 -2.415 1.00 24.34 C ATOM 0 HA PRO A 39 7.056 -6.212 -3.235 1.00 14.11 H new ATOM 0 HB2 PRO A 39 9.170 -4.912 -4.486 1.00 15.51 H new ATOM 0 HB3 PRO A 39 7.512 -4.522 -4.895 1.00 15.51 H new ATOM 0 HG2 PRO A 39 9.394 -3.078 -3.040 1.00 45.14 H new ATOM 0 HG3 PRO A 39 8.290 -2.410 -4.225 1.00 45.14 H new ATOM 0 HD2 PRO A 39 7.672 -2.466 -1.574 1.00 24.34 H new ATOM 0 HD3 PRO A 39 6.433 -2.604 -2.805 1.00 24.34 H new