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= -0.81 X(o=-0.81,f=-0.77) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.905 K(o=-0.91,f=0) USER MOD Single : A 21 ASN : amide:sc= -2.66 K(o=-2.7,f=-1.4) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0294 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N PRO A 7 -0.556 9.681 -0.356 1.00 10.01 N ATOM 128 CA PRO A 7 -0.674 8.503 0.509 1.00 64.34 C ATOM 129 C PRO A 7 0.663 7.797 0.711 1.00 30.30 C ATOM 130 O PRO A 7 1.658 8.099 0.053 1.00 75.03 O ATOM 131 CB PRO A 7 -1.646 7.599 -0.254 1.00 3.13 C ATOM 132 CG PRO A 7 -1.501 8.004 -1.680 1.00 43.12 C ATOM 133 CD PRO A 7 -1.203 9.478 -1.663 1.00 64.01 C ATOM 0 HA PRO A 7 -1.012 8.765 1.512 1.00 64.34 H new ATOM 0 HB2 PRO A 7 -1.400 6.546 -0.115 1.00 3.13 H new ATOM 0 HB3 PRO A 7 -2.670 7.736 0.094 1.00 3.13 H new ATOM 0 HG2 PRO A 7 -0.697 7.449 -2.164 1.00 43.12 H new ATOM 0 HG3 PRO A 7 -2.413 7.797 -2.239 1.00 43.12 H new ATOM 0 HD2 PRO A 7 -0.547 9.765 -2.485 1.00 64.01 H new ATOM 0 HD3 PRO A 7 -2.112 10.073 -1.758 1.00 64.01 H new ATOM 138 N PRO A 8 0.687 6.833 1.644 1.00 31.22 N ATOM 139 CA PRO A 8 1.896 6.064 1.955 1.00 5.51 C ATOM 140 C PRO A 8 2.286 5.116 0.825 1.00 64.22 C ATOM 141 O PRO A 8 3.443 5.081 0.402 1.00 14.23 O ATOM 142 CB PRO A 8 1.502 5.272 3.204 1.00 5.13 C ATOM 143 CG PRO A 8 0.018 5.158 3.126 1.00 35.55 C ATOM 144 CD PRO A 8 -0.461 6.421 2.467 1.00 50.12 C ATOM 0 HA PRO A 8 2.763 6.709 2.098 1.00 5.51 H new ATOM 0 HB2 PRO A 8 1.975 4.290 3.216 1.00 5.13 H new ATOM 0 HB3 PRO A 8 1.813 5.786 4.114 1.00 5.13 H new ATOM 0 HG2 PRO A 8 -0.276 4.281 2.549 1.00 35.55 H new ATOM 0 HG3 PRO A 8 -0.417 5.047 4.119 1.00 35.55 H new ATOM 0 HD2 PRO A 8 -1.349 6.245 1.859 1.00 50.12 H new ATOM 0 HD3 PRO A 8 -0.723 7.183 3.201 1.00 50.12 H new ATOM 149 N CYS A 9 1.315 4.351 0.340 1.00 73.24 N ATOM 150 CA CYS A 9 1.556 3.402 -0.741 1.00 44.44 C ATOM 151 C CYS A 9 2.206 4.094 -1.937 1.00 24.23 C ATOM 152 O CYS A 9 2.929 3.467 -2.711 1.00 40.24 O ATOM 153 CB CYS A 9 0.244 2.743 -1.172 1.00 63.53 C ATOM 154 SG CYS A 9 0.401 0.977 -1.588 1.00 25.34 S ATOM 0 H CYS A 9 0.353 4.369 0.678 1.00 73.24 H new ATOM 0 HA CYS A 9 2.237 2.635 -0.372 1.00 44.44 H new ATOM 0 HB2 CYS A 9 -0.486 2.853 -0.370 1.00 63.53 H new ATOM 0 HB3 CYS A 9 -0.151 3.275 -2.037 1.00 63.53 H new ATOM 158 N GLU A 10 1.944 5.389 -2.078 1.00 5.12 N ATOM 159 CA GLU A 10 2.504 6.165 -3.178 1.00 51.33 C ATOM 160 C GLU A 10 3.946 6.567 -2.883 1.00 4.12 C ATOM 161 O GLU A 10 4.843 6.346 -3.696 1.00 41.32 O ATOM 162 CB GLU A 10 1.657 7.413 -3.435 1.00 51.44 C ATOM 163 CG GLU A 10 0.518 7.186 -4.414 1.00 34.11 C ATOM 164 CD GLU A 10 0.978 7.204 -5.859 1.00 51.53 C ATOM 165 OE1 GLU A 10 2.101 7.680 -6.118 1.00 61.43 O ATOM 166 OE2 GLU A 10 0.212 6.740 -6.731 1.00 11.11 O ATOM 0 H GLU A 10 1.348 5.923 -1.445 1.00 5.12 H new ATOM 0 HA GLU A 10 2.496 5.539 -4.070 1.00 51.33 H new ATOM 0 HB2 GLU A 10 1.246 7.764 -2.488 1.00 51.44 H new ATOM 0 HB3 GLU A 10 2.300 8.206 -3.817 1.00 51.44 H new ATOM 0 HG2 GLU A 10 0.045 6.228 -4.199 1.00 34.11 H new ATOM 0 HG3 GLU A 10 -0.240 7.956 -4.268 1.00 34.11 H new ATOM 171 N ASP A 11 4.159 7.161 -1.714 1.00 62.33 N ATOM 172 CA ASP A 11 5.492 7.595 -1.309 1.00 50.33 C ATOM 173 C ASP A 11 6.505 6.466 -1.475 1.00 2.35 C ATOM 174 O ASP A 11 7.565 6.652 -2.071 1.00 31.54 O ATOM 175 CB ASP A 11 5.476 8.074 0.143 1.00 44.35 C ATOM 176 CG ASP A 11 5.720 9.567 0.262 1.00 3.35 C ATOM 177 OD1 ASP A 11 6.760 10.040 -0.240 1.00 65.02 O ATOM 178 OD2 ASP A 11 4.870 10.261 0.857 1.00 1.44 O ATOM 0 H ASP A 11 3.427 7.353 -1.030 1.00 62.33 H new ATOM 0 HA ASP A 11 5.789 8.423 -1.953 1.00 50.33 H new ATOM 0 HB2 ASP A 11 4.514 7.829 0.593 1.00 44.35 H new ATOM 0 HB3 ASP A 11 6.238 7.538 0.708 1.00 44.35 H new ATOM 182 N VAL A 12 6.170 5.296 -0.939 1.00 74.12 N ATOM 183 CA VAL A 12 7.050 4.136 -1.027 1.00 23.11 C ATOM 184 C VAL A 12 6.814 3.364 -2.321 1.00 1.25 C ATOM 185 O VAL A 12 7.600 2.491 -2.685 1.00 23.42 O ATOM 186 CB VAL A 12 6.847 3.187 0.169 1.00 30.04 C ATOM 187 CG1 VAL A 12 6.990 3.943 1.481 1.00 4.15 C ATOM 188 CG2 VAL A 12 5.491 2.504 0.084 1.00 34.23 C ATOM 0 H VAL A 12 5.297 5.127 -0.440 1.00 74.12 H new ATOM 0 HA VAL A 12 8.073 4.512 -1.014 1.00 23.11 H new ATOM 0 HB VAL A 12 7.618 2.418 0.134 1.00 30.04 H new ATOM 0 HG11 VAL A 12 6.843 3.256 2.315 1.00 4.15 H new ATOM 0 HG12 VAL A 12 7.987 4.380 1.542 1.00 4.15 H new ATOM 0 HG13 VAL A 12 6.243 4.735 1.528 1.00 4.15 H new ATOM 0 HG21 VAL A 12 5.365 1.837 0.937 1.00 34.23 H new ATOM 0 HG22 VAL A 12 4.703 3.257 0.093 1.00 34.23 H new ATOM 0 HG23 VAL A 12 5.431 1.927 -0.839 1.00 34.23 H new ATOM 198 N ASN A 13 5.726 3.692 -3.009 1.00 31.33 N ATOM 199 CA ASN A 13 5.385 3.029 -4.263 1.00 30.41 C ATOM 200 C ASN A 13 5.394 1.513 -4.096 1.00 63.40 C ATOM 201 O ASN A 13 6.337 0.838 -4.505 1.00 20.55 O ATOM 202 CB ASN A 13 6.368 3.437 -5.363 1.00 3.54 C ATOM 203 CG ASN A 13 6.331 4.926 -5.647 1.00 5.31 C ATOM 204 OD1 ASN A 13 5.469 5.409 -6.382 1.00 13.03 O ATOM 205 ND2 ASN A 13 7.269 5.663 -5.064 1.00 12.54 N ATOM 0 H ASN A 13 5.065 4.413 -2.720 1.00 31.33 H new ATOM 0 HA ASN A 13 4.380 3.340 -4.548 1.00 30.41 H new ATOM 0 HB2 ASN A 13 7.378 3.151 -5.069 1.00 3.54 H new ATOM 0 HB3 ASN A 13 6.135 2.890 -6.276 1.00 3.54 H new ATOM 0 HD21 ASN A 13 7.294 6.671 -5.218 1.00 12.54 H new ATOM 0 HD22 ASN A 13 7.964 5.221 -4.462 1.00 12.54 H new ATOM 211 N GLY A 14 4.334 0.983 -3.490 1.00 63.33 N ATOM 212 CA GLY A 14 4.240 -0.450 -3.280 1.00 74.00 C ATOM 213 C GLY A 14 3.207 -1.100 -4.179 1.00 74.22 C ATOM 214 O GLY A 14 2.836 -0.543 -5.212 1.00 50.00 O ATOM 0 H GLY A 14 3.540 1.520 -3.142 1.00 63.33 H new ATOM 0 HA2 GLY A 14 5.213 -0.906 -3.461 1.00 74.00 H new ATOM 0 HA3 GLY A 14 3.986 -0.646 -2.238 1.00 74.00 H new ATOM 218 N GLN A 15 2.744 -2.283 -3.787 1.00 52.42 N ATOM 219 CA GLN A 15 1.750 -3.010 -4.568 1.00 75.15 C ATOM 220 C GLN A 15 0.453 -3.172 -3.782 1.00 71.33 C ATOM 221 O GLN A 15 0.376 -2.807 -2.610 1.00 4.40 O ATOM 222 CB GLN A 15 2.292 -4.383 -4.969 1.00 11.35 C ATOM 223 CG GLN A 15 3.386 -4.322 -6.023 1.00 51.14 C ATOM 224 CD GLN A 15 2.836 -4.143 -7.424 1.00 34.22 C ATOM 225 OE1 GLN A 15 2.474 -5.113 -8.090 1.00 54.25 O ATOM 226 NE2 GLN A 15 2.771 -2.898 -7.880 1.00 41.21 N ATOM 0 H GLN A 15 3.041 -2.758 -2.934 1.00 52.42 H new ATOM 0 HA GLN A 15 1.538 -2.433 -5.468 1.00 75.15 H new ATOM 0 HB2 GLN A 15 2.681 -4.884 -4.082 1.00 11.35 H new ATOM 0 HB3 GLN A 15 1.471 -4.993 -5.345 1.00 11.35 H new ATOM 0 HG2 GLN A 15 4.061 -3.497 -5.794 1.00 51.14 H new ATOM 0 HG3 GLN A 15 3.976 -5.238 -5.982 1.00 51.14 H new ATOM 0 HE21 GLN A 15 3.082 -2.123 -7.294 1.00 41.21 H new ATOM 0 HE22 GLN A 15 2.410 -2.716 -8.816 1.00 41.21 H new ATOM 233 N CYS A 16 -0.564 -3.721 -4.437 1.00 12.40 N ATOM 234 CA CYS A 16 -1.860 -3.931 -3.801 1.00 64.44 C ATOM 235 C CYS A 16 -2.244 -5.407 -3.823 1.00 50.03 C ATOM 236 O CYS A 16 -2.920 -5.868 -4.743 1.00 1.33 O ATOM 237 CB CYS A 16 -2.936 -3.101 -4.504 1.00 0.42 C ATOM 238 SG CYS A 16 -2.839 -1.314 -4.164 1.00 23.45 S ATOM 0 H CYS A 16 -0.516 -4.029 -5.408 1.00 12.40 H new ATOM 0 HA CYS A 16 -1.784 -3.610 -2.762 1.00 64.44 H new ATOM 0 HB2 CYS A 16 -2.857 -3.260 -5.579 1.00 0.42 H new ATOM 0 HB3 CYS A 16 -3.917 -3.465 -4.199 1.00 0.42 H new ATOM 242 N GLN A 17 -1.810 -6.141 -2.804 1.00 63.43 N ATOM 243 CA GLN A 17 -2.108 -7.565 -2.707 1.00 21.31 C ATOM 244 C GLN A 17 -2.892 -7.871 -1.435 1.00 60.31 C ATOM 245 O GLN A 17 -2.894 -7.098 -0.478 1.00 12.13 O ATOM 246 CB GLN A 17 -0.815 -8.381 -2.732 1.00 63.42 C ATOM 247 CG GLN A 17 0.356 -7.649 -3.367 1.00 43.31 C ATOM 248 CD GLN A 17 1.410 -8.593 -3.910 1.00 64.32 C ATOM 249 OE1 GLN A 17 1.909 -8.413 -5.020 1.00 62.54 O ATOM 250 NE2 GLN A 17 1.757 -9.607 -3.125 1.00 42.21 N ATOM 0 H GLN A 17 -1.251 -5.773 -2.034 1.00 63.43 H new ATOM 0 HA GLN A 17 -2.720 -7.842 -3.565 1.00 21.31 H new ATOM 0 HB2 GLN A 17 -0.550 -8.657 -1.711 1.00 63.42 H new ATOM 0 HB3 GLN A 17 -0.991 -9.308 -3.277 1.00 63.42 H new ATOM 0 HG2 GLN A 17 -0.011 -7.017 -4.176 1.00 43.31 H new ATOM 0 HG3 GLN A 17 0.811 -6.989 -2.628 1.00 43.31 H new ATOM 0 HE21 GLN A 17 1.317 -9.718 -2.211 1.00 42.21 H new ATOM 0 HE22 GLN A 17 2.463 -10.274 -3.436 1.00 42.21 H new ATOM 257 N PRO A 18 -3.575 -9.026 -1.426 1.00 10.55 N ATOM 258 CA PRO A 18 -4.376 -9.461 -0.277 1.00 20.34 C ATOM 259 C PRO A 18 -3.513 -9.848 0.919 1.00 24.04 C ATOM 260 O PRO A 18 -2.295 -9.674 0.900 1.00 43.23 O ATOM 261 CB PRO A 18 -5.127 -10.683 -0.812 1.00 11.25 C ATOM 262 CG PRO A 18 -4.272 -11.201 -1.916 1.00 12.11 C ATOM 263 CD PRO A 18 -3.618 -9.995 -2.533 1.00 24.54 C ATOM 0 HA PRO A 18 -5.028 -8.668 0.089 1.00 20.34 H new ATOM 0 HB2 PRO A 18 -5.266 -11.434 -0.034 1.00 11.25 H new ATOM 0 HB3 PRO A 18 -6.119 -10.411 -1.174 1.00 11.25 H new ATOM 0 HG2 PRO A 18 -3.525 -11.899 -1.537 1.00 12.11 H new ATOM 0 HG3 PRO A 18 -4.869 -11.741 -2.651 1.00 12.11 H new ATOM 0 HD2 PRO A 18 -2.619 -10.225 -2.904 1.00 24.54 H new ATOM 0 HD3 PRO A 18 -4.192 -9.615 -3.378 1.00 24.54 H new ATOM 268 N ARG A 19 -4.153 -10.373 1.959 1.00 21.22 N ATOM 269 CA ARG A 19 -3.443 -10.783 3.164 1.00 63.20 C ATOM 270 C ARG A 19 -3.039 -12.252 3.085 1.00 72.14 C ATOM 271 O ARG A 19 -3.203 -13.005 4.043 1.00 60.31 O ATOM 272 CB ARG A 19 -4.313 -10.549 4.400 1.00 51.10 C ATOM 273 CG ARG A 19 -5.671 -11.229 4.325 1.00 20.53 C ATOM 274 CD ARG A 19 -6.798 -10.214 4.221 1.00 74.13 C ATOM 275 NE ARG A 19 -8.088 -10.787 4.599 1.00 5.32 N ATOM 276 CZ ARG A 19 -9.239 -10.130 4.508 1.00 22.31 C ATOM 277 NH1 ARG A 19 -9.260 -8.884 4.055 1.00 0.21 N ATOM 278 NH2 ARG A 19 -10.371 -10.719 4.872 1.00 63.44 N ATOM 0 H ARG A 19 -5.161 -10.524 1.991 1.00 21.22 H new ATOM 0 HA ARG A 19 -2.539 -10.179 3.244 1.00 63.20 H new ATOM 0 HB2 ARG A 19 -3.783 -10.911 5.281 1.00 51.10 H new ATOM 0 HB3 ARG A 19 -4.459 -9.477 4.534 1.00 51.10 H new ATOM 0 HG2 ARG A 19 -5.699 -11.894 3.462 1.00 20.53 H new ATOM 0 HG3 ARG A 19 -5.818 -11.848 5.210 1.00 20.53 H new ATOM 0 HD2 ARG A 19 -6.578 -9.361 4.863 1.00 74.13 H new ATOM 0 HD3 ARG A 19 -6.854 -9.838 3.200 1.00 74.13 H new ATOM 0 HE ARG A 19 -8.106 -11.744 4.952 1.00 5.32 H new ATOM 0 HH11 ARG A 19 -8.391 -8.428 3.776 1.00 0.21 H new ATOM 0 HH12 ARG A 19 -10.145 -8.381 3.986 1.00 0.21 H new ATOM 0 HH21 ARG A 19 -10.358 -11.677 5.222 1.00 63.44 H new ATOM 0 HH22 ARG A 19 -11.254 -10.214 4.802 1.00 63.44 H new ATOM 289 N GLY A 20 -2.510 -12.654 1.932 1.00 13.31 N ATOM 290 CA GLY A 20 -2.094 -14.031 1.746 1.00 20.54 C ATOM 291 C GLY A 20 -0.926 -14.159 0.789 1.00 60.11 C ATOM 292 O GLY A 20 -0.886 -15.074 -0.033 1.00 35.33 O ATOM 0 H GLY A 20 -2.363 -12.049 1.124 1.00 13.31 H new ATOM 0 HA2 GLY A 20 -1.818 -14.457 2.710 1.00 20.54 H new ATOM 0 HA3 GLY A 20 -2.934 -14.614 1.369 1.00 20.54 H new ATOM 296 N ASN A 21 0.027 -13.238 0.892 1.00 45.40 N ATOM 297 CA ASN A 21 1.200 -13.250 0.025 1.00 32.15 C ATOM 298 C ASN A 21 2.484 -13.200 0.848 1.00 52.32 C ATOM 299 O ASN A 21 2.515 -12.679 1.964 1.00 63.11 O ATOM 300 CB ASN A 21 1.155 -12.069 -0.946 1.00 12.35 C ATOM 301 CG ASN A 21 0.175 -10.998 -0.509 1.00 0.21 C ATOM 302 OD1 ASN A 21 0.465 -10.202 0.387 1.00 35.40 O ATOM 303 ND2 ASN A 21 -0.993 -10.972 -1.139 1.00 1.25 N ATOM 0 H ASN A 21 0.010 -12.474 1.567 1.00 45.40 H new ATOM 0 HA ASN A 21 1.191 -14.179 -0.545 1.00 32.15 H new ATOM 0 HB2 ASN A 21 2.151 -11.634 -1.031 1.00 12.35 H new ATOM 0 HB3 ASN A 21 0.879 -12.428 -1.937 1.00 12.35 H new ATOM 0 HD21 ASN A 21 -1.693 -10.274 -0.887 1.00 1.25 H new ATOM 0 HD22 ASN A 21 -1.191 -11.650 -1.875 1.00 1.25 H new ATOM 309 N PRO A 22 3.570 -13.751 0.285 1.00 51.40 N ATOM 310 CA PRO A 22 4.876 -13.779 0.948 1.00 35.22 C ATOM 311 C PRO A 22 5.509 -12.396 1.044 1.00 62.24 C ATOM 312 O PRO A 22 6.440 -12.179 1.820 1.00 61.51 O ATOM 313 CB PRO A 22 5.712 -14.688 0.043 1.00 22.44 C ATOM 314 CG PRO A 22 5.073 -14.581 -1.297 1.00 40.30 C ATOM 315 CD PRO A 22 3.604 -14.389 -1.041 1.00 60.51 C ATOM 0 HA PRO A 22 4.803 -14.129 1.978 1.00 35.22 H new ATOM 0 HB2 PRO A 22 6.753 -14.366 0.012 1.00 22.44 H new ATOM 0 HB3 PRO A 22 5.707 -15.717 0.403 1.00 22.44 H new ATOM 0 HG2 PRO A 22 5.484 -13.743 -1.859 1.00 40.30 H new ATOM 0 HG3 PRO A 22 5.252 -15.479 -1.888 1.00 40.30 H new ATOM 0 HD2 PRO A 22 3.142 -13.760 -1.802 1.00 60.51 H new ATOM 0 HD3 PRO A 22 3.068 -15.338 -1.044 1.00 60.51 H new ATOM 320 N CYS A 23 4.998 -11.461 0.250 1.00 42.14 N ATOM 321 CA CYS A 23 5.511 -10.096 0.243 1.00 11.33 C ATOM 322 C CYS A 23 5.365 -9.454 1.620 1.00 23.42 C ATOM 323 O CYS A 23 5.052 -10.129 2.603 1.00 43.22 O ATOM 324 CB CYS A 23 4.776 -9.256 -0.804 1.00 73.32 C ATOM 325 SG CYS A 23 3.104 -8.738 -0.301 1.00 71.34 S ATOM 0 H CYS A 23 4.227 -11.624 -0.398 1.00 42.14 H new ATOM 0 HA CYS A 23 6.570 -10.134 -0.011 1.00 11.33 H new ATOM 0 HB2 CYS A 23 5.369 -8.368 -1.024 1.00 73.32 H new ATOM 0 HB3 CYS A 23 4.705 -9.829 -1.729 1.00 73.32 H new ATOM 329 N LEU A 24 5.594 -8.147 1.684 1.00 40.41 N ATOM 330 CA LEU A 24 5.486 -7.413 2.940 1.00 64.43 C ATOM 331 C LEU A 24 4.178 -6.631 3.005 1.00 53.35 C ATOM 332 O LEU A 24 3.394 -6.635 2.056 1.00 73.14 O ATOM 333 CB LEU A 24 6.672 -6.457 3.096 1.00 12.31 C ATOM 334 CG LEU A 24 7.642 -6.773 4.236 1.00 22.13 C ATOM 335 CD1 LEU A 24 8.748 -5.731 4.298 1.00 24.02 C ATOM 336 CD2 LEU A 24 6.900 -6.848 5.562 1.00 63.21 C ATOM 0 H LEU A 24 5.855 -7.574 0.882 1.00 40.41 H new ATOM 0 HA LEU A 24 5.496 -8.135 3.756 1.00 64.43 H new ATOM 0 HB2 LEU A 24 7.232 -6.449 2.161 1.00 12.31 H new ATOM 0 HB3 LEU A 24 6.284 -5.449 3.244 1.00 12.31 H new ATOM 0 HG LEU A 24 8.097 -7.745 4.043 1.00 22.13 H new ATOM 0 HD11 LEU A 24 9.429 -5.971 5.115 1.00 24.02 H new ATOM 0 HD12 LEU A 24 9.297 -5.727 3.357 1.00 24.02 H new ATOM 0 HD13 LEU A 24 8.311 -4.747 4.467 1.00 24.02 H new ATOM 0 HD21 LEU A 24 7.606 -7.074 6.362 1.00 63.21 H new ATOM 0 HD22 LEU A 24 6.417 -5.892 5.763 1.00 63.21 H new ATOM 0 HD23 LEU A 24 6.145 -7.632 5.513 1.00 63.21 H new ATOM 347 N ARG A 25 3.950 -5.962 4.128 1.00 1.24 N ATOM 348 CA ARG A 25 2.737 -5.175 4.318 1.00 54.04 C ATOM 349 C ARG A 25 3.075 -3.719 4.629 1.00 52.32 C ATOM 350 O ARG A 25 4.171 -3.412 5.098 1.00 32.23 O ATOM 351 CB ARG A 25 1.891 -5.766 5.446 1.00 25.14 C ATOM 352 CG ARG A 25 2.519 -5.614 6.822 1.00 33.03 C ATOM 353 CD ARG A 25 3.586 -6.669 7.067 1.00 13.53 C ATOM 354 NE ARG A 25 3.252 -7.534 8.194 1.00 14.40 N ATOM 355 CZ ARG A 25 3.358 -7.161 9.465 1.00 21.41 C ATOM 356 NH1 ARG A 25 3.789 -5.944 9.768 1.00 72.20 N ATOM 357 NH2 ARG A 25 3.034 -8.006 10.436 1.00 53.23 N ATOM 0 H ARG A 25 4.590 -5.948 4.922 1.00 1.24 H new ATOM 0 HA ARG A 25 2.166 -5.206 3.390 1.00 54.04 H new ATOM 0 HB2 ARG A 25 0.914 -5.284 5.447 1.00 25.14 H new ATOM 0 HB3 ARG A 25 1.724 -6.825 5.247 1.00 25.14 H new ATOM 0 HG2 ARG A 25 2.959 -4.621 6.914 1.00 33.03 H new ATOM 0 HG3 ARG A 25 1.746 -5.692 7.587 1.00 33.03 H new ATOM 0 HD2 ARG A 25 3.709 -7.275 6.169 1.00 13.53 H new ATOM 0 HD3 ARG A 25 4.542 -6.181 7.256 1.00 13.53 H new ATOM 0 HE ARG A 25 2.919 -8.477 7.995 1.00 14.40 H new ATOM 0 HH11 ARG A 25 4.040 -5.292 9.025 1.00 72.20 H new ATOM 0 HH12 ARG A 25 3.870 -5.660 10.744 1.00 72.20 H new ATOM 0 HH21 ARG A 25 2.703 -8.943 10.207 1.00 53.23 H new ATOM 0 HH22 ARG A 25 3.116 -7.718 11.411 1.00 53.23 H new ATOM 368 N LEU A 26 2.126 -2.828 4.364 1.00 72.03 N ATOM 369 CA LEU A 26 2.324 -1.405 4.615 1.00 51.21 C ATOM 370 C LEU A 26 1.116 -0.806 5.330 1.00 52.33 C ATOM 371 O LEU A 26 1.164 -0.535 6.529 1.00 11.42 O ATOM 372 CB LEU A 26 2.571 -0.664 3.300 1.00 61.54 C ATOM 373 CG LEU A 26 4.018 -0.640 2.805 1.00 44.12 C ATOM 374 CD1 LEU A 26 4.086 -1.019 1.334 1.00 34.04 C ATOM 375 CD2 LEU A 26 4.636 0.733 3.033 1.00 32.53 C ATOM 0 H LEU A 26 1.213 -3.065 3.976 1.00 72.03 H new ATOM 0 HA LEU A 26 3.197 -1.292 5.257 1.00 51.21 H new ATOM 0 HB2 LEU A 26 1.951 -1.119 2.528 1.00 61.54 H new ATOM 0 HB3 LEU A 26 2.231 0.365 3.416 1.00 61.54 H new ATOM 0 HG LEU A 26 4.589 -1.374 3.374 1.00 44.12 H new ATOM 0 HD11 LEU A 26 5.123 -0.996 1.000 1.00 34.04 H new ATOM 0 HD12 LEU A 26 3.683 -2.022 1.198 1.00 34.04 H new ATOM 0 HD13 LEU A 26 3.501 -0.310 0.748 1.00 34.04 H new ATOM 0 HD21 LEU A 26 5.666 0.733 2.675 1.00 32.53 H new ATOM 0 HD22 LEU A 26 4.063 1.485 2.490 1.00 32.53 H new ATOM 0 HD23 LEU A 26 4.622 0.966 4.098 1.00 32.53 H new ATOM 386 N ARG A 27 0.034 -0.604 4.584 1.00 1.20 N ATOM 387 CA ARG A 27 -1.186 -0.039 5.147 1.00 42.42 C ATOM 388 C ARG A 27 -2.394 -0.379 4.278 1.00 33.41 C ATOM 389 O ARG A 27 -2.287 -1.146 3.322 1.00 34.44 O ATOM 390 CB ARG A 27 -1.055 1.481 5.282 1.00 14.32 C ATOM 391 CG ARG A 27 -0.375 1.920 6.569 1.00 1.11 C ATOM 392 CD ARG A 27 1.060 2.353 6.320 1.00 25.20 C ATOM 393 NE ARG A 27 1.872 2.283 7.532 1.00 4.04 N ATOM 394 CZ ARG A 27 3.168 2.572 7.568 1.00 74.44 C ATOM 395 NH1 ARG A 27 3.797 2.949 6.462 1.00 63.41 N ATOM 396 NH2 ARG A 27 3.838 2.484 8.710 1.00 3.22 N ATOM 0 H ARG A 27 -0.022 -0.823 3.589 1.00 1.20 H new ATOM 0 HA ARG A 27 -1.335 -0.474 6.135 1.00 42.42 H new ATOM 0 HB2 ARG A 27 -0.490 1.866 4.433 1.00 14.32 H new ATOM 0 HB3 ARG A 27 -2.048 1.929 5.234 1.00 14.32 H new ATOM 0 HG2 ARG A 27 -0.933 2.744 7.014 1.00 1.11 H new ATOM 0 HG3 ARG A 27 -0.390 1.100 7.287 1.00 1.11 H new ATOM 0 HD2 ARG A 27 1.501 1.719 5.551 1.00 25.20 H new ATOM 0 HD3 ARG A 27 1.069 3.373 5.936 1.00 25.20 H new ATOM 0 HE ARG A 27 1.418 1.996 8.399 1.00 4.04 H new ATOM 0 HH11 ARG A 27 3.285 3.017 5.582 1.00 63.41 H new ATOM 0 HH12 ARG A 27 4.792 3.171 6.492 1.00 63.41 H new ATOM 0 HH21 ARG A 27 3.358 2.194 9.562 1.00 3.22 H new ATOM 0 HH22 ARG A 27 4.833 2.706 8.736 1.00 3.22 H new ATOM 407 N GLY A 28 -3.544 0.197 4.619 1.00 71.33 N ATOM 408 CA GLY A 28 -4.754 -0.058 3.861 1.00 71.03 C ATOM 409 C GLY A 28 -4.923 0.898 2.698 1.00 62.41 C ATOM 410 O GLY A 28 -6.038 1.122 2.226 1.00 32.30 O ATOM 0 H GLY A 28 -3.658 0.835 5.406 1.00 71.33 H new ATOM 0 HA2 GLY A 28 -4.735 -1.081 3.486 1.00 71.03 H new ATOM 0 HA3 GLY A 28 -5.617 0.023 4.522 1.00 71.03 H new ATOM 414 N ALA A 29 -3.814 1.468 2.236 1.00 13.21 N ATOM 415 CA ALA A 29 -3.844 2.406 1.121 1.00 53.20 C ATOM 416 C ALA A 29 -4.008 1.675 -0.208 1.00 61.12 C ATOM 417 O ALA A 29 -3.156 1.775 -1.091 1.00 55.23 O ATOM 418 CB ALA A 29 -2.580 3.252 1.109 1.00 23.10 C ATOM 0 H ALA A 29 -2.884 1.296 2.617 1.00 13.21 H new ATOM 0 HA ALA A 29 -4.705 3.061 1.253 1.00 53.20 H new ATOM 0 HB1 ALA A 29 -2.616 3.948 0.271 1.00 23.10 H new ATOM 0 HB2 ALA A 29 -2.507 3.811 2.042 1.00 23.10 H new ATOM 0 HB3 ALA A 29 -1.710 2.604 1.005 1.00 23.10 H new ATOM 424 N CYS A 30 -5.106 0.939 -0.343 1.00 33.55 N ATOM 425 CA CYS A 30 -5.380 0.189 -1.563 1.00 24.03 C ATOM 426 C CYS A 30 -6.881 -0.011 -1.752 1.00 5.21 C ATOM 427 O CYS A 30 -7.674 0.138 -0.823 1.00 54.41 O ATOM 428 CB CYS A 30 -4.675 -1.168 -1.522 1.00 12.03 C ATOM 429 SG CYS A 30 -2.992 -1.152 -2.219 1.00 74.24 S ATOM 0 H CYS A 30 -5.821 0.846 0.378 1.00 33.55 H new ATOM 0 HA CYS A 30 -4.998 0.764 -2.407 1.00 24.03 H new ATOM 0 HB2 CYS A 30 -4.625 -1.509 -0.488 1.00 12.03 H new ATOM 0 HB3 CYS A 30 -5.276 -1.895 -2.068 1.00 12.03 H new ATOM 433 N PRO A 31 -7.281 -0.355 -2.986 1.00 10.13 N ATOM 434 CA PRO A 31 -8.687 -0.584 -3.326 1.00 43.41 C ATOM 435 C PRO A 31 -9.241 -1.852 -2.687 1.00 62.43 C ATOM 436 O PRO A 31 -8.495 -2.786 -2.395 1.00 20.24 O ATOM 437 CB PRO A 31 -8.665 -0.719 -4.851 1.00 0.34 C ATOM 438 CG PRO A 31 -7.286 -1.180 -5.170 1.00 61.22 C ATOM 439 CD PRO A 31 -6.390 -0.549 -4.142 1.00 3.10 C ATOM 0 HA PRO A 31 -9.329 0.219 -2.964 1.00 43.41 H new ATOM 0 HB2 PRO A 31 -9.411 -1.435 -5.196 1.00 0.34 H new ATOM 0 HB3 PRO A 31 -8.887 0.232 -5.336 1.00 0.34 H new ATOM 0 HG2 PRO A 31 -7.219 -2.267 -5.131 1.00 61.22 H new ATOM 0 HG3 PRO A 31 -6.997 -0.879 -6.177 1.00 61.22 H new ATOM 0 HD2 PRO A 31 -5.546 -1.193 -3.895 1.00 3.10 H new ATOM 0 HD3 PRO A 31 -5.977 0.396 -4.494 1.00 3.10 H new ATOM 444 N ARG A 32 -10.552 -1.877 -2.472 1.00 14.34 N ATOM 445 CA ARG A 32 -11.205 -3.032 -1.867 1.00 32.03 C ATOM 446 C ARG A 32 -10.785 -4.322 -2.564 1.00 53.32 C ATOM 447 O ARG A 32 -10.778 -4.402 -3.792 1.00 40.24 O ATOM 448 CB ARG A 32 -12.725 -2.876 -1.929 1.00 2.42 C ATOM 449 CG ARG A 32 -13.254 -2.621 -3.331 1.00 23.15 C ATOM 450 CD ARG A 32 -13.641 -1.164 -3.522 1.00 41.42 C ATOM 451 NE ARG A 32 -14.612 -0.993 -4.600 1.00 41.24 N ATOM 452 CZ ARG A 32 -15.888 -1.355 -4.506 1.00 33.32 C ATOM 453 NH1 ARG A 32 -16.342 -1.905 -3.389 1.00 3.41 N ATOM 454 NH2 ARG A 32 -16.709 -1.167 -5.530 1.00 52.45 N ATOM 0 H ARG A 32 -11.183 -1.111 -2.708 1.00 14.34 H new ATOM 0 HA ARG A 32 -10.895 -3.087 -0.823 1.00 32.03 H new ATOM 0 HB2 ARG A 32 -13.191 -3.778 -1.532 1.00 2.42 H new ATOM 0 HB3 ARG A 32 -13.024 -2.052 -1.281 1.00 2.42 H new ATOM 0 HG2 ARG A 32 -12.495 -2.896 -4.063 1.00 23.15 H new ATOM 0 HG3 ARG A 32 -14.120 -3.256 -3.516 1.00 23.15 H new ATOM 0 HD2 ARG A 32 -14.058 -0.775 -2.593 1.00 41.42 H new ATOM 0 HD3 ARG A 32 -12.749 -0.578 -3.741 1.00 41.42 H new ATOM 0 HE ARG A 32 -14.294 -0.573 -5.473 1.00 41.24 H new ATOM 0 HH11 ARG A 32 -15.712 -2.051 -2.600 1.00 3.41 H new ATOM 0 HH12 ARG A 32 -17.321 -2.182 -3.318 1.00 3.41 H new ATOM 0 HH21 ARG A 32 -16.362 -0.744 -6.391 1.00 52.45 H new ATOM 0 HH22 ARG A 32 -17.688 -1.445 -5.457 1.00 52.45 H new ATOM 465 N GLY A 33 -10.436 -5.331 -1.773 1.00 22.21 N ATOM 466 CA GLY A 33 -10.020 -6.603 -2.332 1.00 35.15 C ATOM 467 C GLY A 33 -8.542 -6.870 -2.131 1.00 23.21 C ATOM 468 O GLY A 33 -8.090 -8.011 -2.229 1.00 40.33 O ATOM 0 H GLY A 33 -10.434 -5.290 -0.754 1.00 22.21 H new ATOM 0 HA2 GLY A 33 -10.597 -7.405 -1.871 1.00 35.15 H new ATOM 0 HA3 GLY A 33 -10.247 -6.619 -3.398 1.00 35.15 H new ATOM 472 N SER A 34 -7.784 -5.815 -1.849 1.00 42.24 N ATOM 473 CA SER A 34 -6.346 -5.939 -1.638 1.00 72.21 C ATOM 474 C SER A 34 -5.851 -4.893 -0.643 1.00 34.44 C ATOM 475 O SER A 34 -6.620 -4.054 -0.173 1.00 30.40 O ATOM 476 CB SER A 34 -5.601 -5.790 -2.966 1.00 20.12 C ATOM 477 OG SER A 34 -6.090 -6.705 -3.931 1.00 54.31 O ATOM 0 H SER A 34 -8.142 -4.864 -1.761 1.00 42.24 H new ATOM 0 HA SER A 34 -6.147 -6.929 -1.227 1.00 72.21 H new ATOM 0 HB2 SER A 34 -5.713 -4.771 -3.337 1.00 20.12 H new ATOM 0 HB3 SER A 34 -4.535 -5.957 -2.809 1.00 20.12 H new ATOM 0 HG SER A 34 -5.599 -6.589 -4.771 1.00 54.31 H new ATOM 482 N ARG A 35 -4.562 -4.952 -0.327 1.00 61.22 N ATOM 483 CA ARG A 35 -3.962 -4.012 0.612 1.00 55.11 C ATOM 484 C ARG A 35 -2.562 -3.610 0.159 1.00 23.11 C ATOM 485 O ARG A 35 -1.913 -4.328 -0.601 1.00 43.42 O ATOM 486 CB ARG A 35 -3.901 -4.627 2.011 1.00 62.42 C ATOM 487 CG ARG A 35 -2.961 -5.817 2.114 1.00 73.44 C ATOM 488 CD ARG A 35 -2.569 -6.097 3.555 1.00 23.34 C ATOM 489 NE ARG A 35 -3.720 -6.476 4.371 1.00 64.53 N ATOM 490 CZ ARG A 35 -3.641 -6.756 5.667 1.00 5.45 C ATOM 491 NH1 ARG A 35 -2.473 -6.699 6.292 1.00 71.22 N ATOM 492 NH2 ARG A 35 -4.733 -7.094 6.343 1.00 73.42 N ATOM 0 H ARG A 35 -3.913 -5.641 -0.707 1.00 61.22 H new ATOM 0 HA ARG A 35 -4.585 -3.118 0.642 1.00 55.11 H new ATOM 0 HB2 ARG A 35 -3.585 -3.863 2.721 1.00 62.42 H new ATOM 0 HB3 ARG A 35 -4.903 -4.940 2.305 1.00 62.42 H new ATOM 0 HG2 ARG A 35 -3.441 -6.698 1.689 1.00 73.44 H new ATOM 0 HG3 ARG A 35 -2.065 -5.626 1.523 1.00 73.44 H new ATOM 0 HD2 ARG A 35 -1.828 -6.896 3.580 1.00 23.34 H new ATOM 0 HD3 ARG A 35 -2.098 -5.211 3.981 1.00 23.34 H new ATOM 0 HE ARG A 35 -4.634 -6.528 3.921 1.00 64.53 H new ATOM 0 HH11 ARG A 35 -1.631 -6.439 5.777 1.00 71.22 H new ATOM 0 HH12 ARG A 35 -2.416 -6.915 7.287 1.00 71.22 H new ATOM 0 HH21 ARG A 35 -5.634 -7.139 5.867 1.00 73.42 H new ATOM 0 HH22 ARG A 35 -4.671 -7.309 7.338 1.00 73.42 H new ATOM 503 N CYS A 36 -2.101 -2.455 0.632 1.00 53.51 N ATOM 504 CA CYS A 36 -0.779 -1.955 0.275 1.00 35.14 C ATOM 505 C CYS A 36 0.313 -2.867 0.826 1.00 31.42 C ATOM 506 O CYS A 36 0.570 -2.889 2.031 1.00 33.11 O ATOM 507 CB CYS A 36 -0.589 -0.534 0.807 1.00 24.44 C ATOM 508 SG CYS A 36 0.982 0.243 0.309 1.00 32.33 S ATOM 0 H CYS A 36 -2.624 -1.849 1.263 1.00 53.51 H new ATOM 0 HA CYS A 36 -0.703 -1.942 -0.812 1.00 35.14 H new ATOM 0 HB2 CYS A 36 -1.415 0.086 0.459 1.00 24.44 H new ATOM 0 HB3 CYS A 36 -0.643 -0.555 1.895 1.00 24.44 H new ATOM 512 N CYS A 37 0.955 -3.618 -0.064 1.00 51.33 N ATOM 513 CA CYS A 37 2.018 -4.531 0.331 1.00 34.34 C ATOM 514 C CYS A 37 3.363 -4.075 -0.232 1.00 12.22 C ATOM 515 O CYS A 37 3.437 -3.556 -1.343 1.00 72.12 O ATOM 516 CB CYS A 37 1.707 -5.950 -0.150 1.00 50.41 C ATOM 517 SG CYS A 37 3.085 -6.759 -1.024 1.00 45.44 S ATOM 0 H CYS A 37 0.756 -3.611 -1.064 1.00 51.33 H new ATOM 0 HA CYS A 37 2.078 -4.529 1.419 1.00 34.34 H new ATOM 0 HB2 CYS A 37 1.428 -6.560 0.709 1.00 50.41 H new ATOM 0 HB3 CYS A 37 0.841 -5.916 -0.812 1.00 50.41 H new ATOM 521 N MET A 38 4.422 -4.275 0.547 1.00 10.54 N ATOM 522 CA MET A 38 5.763 -3.887 0.126 1.00 4.54 C ATOM 523 C MET A 38 6.322 -4.879 -0.888 1.00 25.24 C ATOM 524 O MET A 38 6.282 -6.094 -0.692 1.00 43.31 O ATOM 525 CB MET A 38 6.694 -3.797 1.337 1.00 3.32 C ATOM 526 CG MET A 38 7.585 -2.565 1.328 1.00 13.01 C ATOM 527 SD MET A 38 9.190 -2.875 0.566 1.00 42.23 S ATOM 528 CE MET A 38 9.813 -1.205 0.399 1.00 22.40 C ATOM 0 H MET A 38 4.377 -4.703 1.472 1.00 10.54 H new ATOM 0 HA MET A 38 5.700 -2.907 -0.348 1.00 4.54 H new ATOM 0 HB2 MET A 38 6.094 -3.795 2.247 1.00 3.32 H new ATOM 0 HB3 MET A 38 7.321 -4.688 1.370 1.00 3.32 H new ATOM 0 HG2 MET A 38 7.081 -1.761 0.791 1.00 13.01 H new ATOM 0 HG3 MET A 38 7.733 -2.221 2.352 1.00 13.01 H new ATOM 0 HE1 MET A 38 10.802 -1.230 -0.059 1.00 22.40 H new ATOM 0 HE2 MET A 38 9.137 -0.626 -0.229 1.00 22.40 H new ATOM 0 HE3 MET A 38 9.880 -0.742 1.383 1.00 22.40 H new ATOM 536 N PRO A 39 6.858 -4.352 -2.000 1.00 24.25 N ATOM 537 CA PRO A 39 7.437 -5.173 -3.065 1.00 75.44 C ATOM 538 C PRO A 39 8.738 -5.844 -2.639 1.00 55.34 C ATOM 539 O PRO A 39 9.187 -5.690 -1.502 1.00 50.44 O ATOM 540 CB PRO A 39 7.699 -4.166 -4.187 1.00 70.34 C ATOM 541 CG PRO A 39 7.853 -2.856 -3.493 1.00 75.14 C ATOM 542 CD PRO A 39 6.942 -2.912 -2.298 1.00 43.21 C ATOM 0 HA PRO A 39 6.776 -5.991 -3.352 1.00 75.44 H new ATOM 0 HB2 PRO A 39 8.597 -4.424 -4.749 1.00 70.34 H new ATOM 0 HB3 PRO A 39 6.873 -4.142 -4.898 1.00 70.34 H new ATOM 0 HG2 PRO A 39 8.887 -2.695 -3.188 1.00 75.14 H new ATOM 0 HG3 PRO A 39 7.582 -2.031 -4.152 1.00 75.14 H new ATOM 0 HD2 PRO A 39 7.348 -2.351 -1.457 1.00 43.21 H new ATOM 0 HD3 PRO A 39 5.962 -2.490 -2.520 1.00 43.21 H new