USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=2 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 Set 1.1: A 15 GLN : amide:sc= 0 X(o=-4.7,f=-4.2) USER MOD Set 1.2: A 17 GLN : amide:sc= -2.48 K(o=-4.7,f=-13!) USER MOD Set 1.3: A 21 ASN : amide:sc= -2.2 K(o=-4.7,f=-3.2) USER MOD Single : A 13 ASN : amide:sc= -2.79 X(o=-2.8,f=-2.5) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -112:sc= 0 (180deg=-1.49!) USER MOD ----------------------------------------------------------------- ATOM 127 N PRO A 7 -0.526 9.964 -0.021 1.00 74.53 N ATOM 128 CA PRO A 7 -0.637 8.735 0.773 1.00 25.31 C ATOM 129 C PRO A 7 0.651 7.920 0.762 1.00 5.20 C ATOM 130 O PRO A 7 1.584 8.196 0.007 1.00 52.35 O ATOM 131 CB PRO A 7 -1.764 7.966 0.080 1.00 24.12 C ATOM 132 CG PRO A 7 -1.756 8.466 -1.324 1.00 1.02 C ATOM 133 CD PRO A 7 -1.337 9.908 -1.247 1.00 54.22 C ATOM 0 HA PRO A 7 -0.831 8.945 1.825 1.00 25.31 H new ATOM 0 HB2 PRO A 7 -1.591 6.890 0.118 1.00 24.12 H new ATOM 0 HB3 PRO A 7 -2.724 8.152 0.561 1.00 24.12 H new ATOM 0 HG2 PRO A 7 -1.064 7.891 -1.939 1.00 1.02 H new ATOM 0 HG3 PRO A 7 -2.742 8.370 -1.778 1.00 1.02 H new ATOM 0 HD2 PRO A 7 -0.761 10.206 -2.123 1.00 54.22 H new ATOM 0 HD3 PRO A 7 -2.198 10.574 -1.190 1.00 54.22 H new ATOM 138 N PRO A 8 0.708 6.890 1.620 1.00 63.43 N ATOM 139 CA PRO A 8 1.877 6.012 1.726 1.00 4.11 C ATOM 140 C PRO A 8 2.051 5.127 0.497 1.00 34.34 C ATOM 141 O PRO A 8 3.144 5.034 -0.064 1.00 53.34 O ATOM 142 CB PRO A 8 1.569 5.160 2.961 1.00 60.33 C ATOM 143 CG PRO A 8 0.083 5.161 3.060 1.00 32.43 C ATOM 144 CD PRO A 8 -0.365 6.503 2.549 1.00 13.42 C ATOM 0 HA PRO A 8 2.806 6.577 1.802 1.00 4.11 H new ATOM 0 HB2 PRO A 8 1.958 4.148 2.851 1.00 60.33 H new ATOM 0 HB3 PRO A 8 2.026 5.581 3.857 1.00 60.33 H new ATOM 0 HG2 PRO A 8 -0.348 4.354 2.468 1.00 32.43 H new ATOM 0 HG3 PRO A 8 -0.240 5.008 4.090 1.00 32.43 H new ATOM 0 HD2 PRO A 8 -1.329 6.439 2.045 1.00 13.42 H new ATOM 0 HD3 PRO A 8 -0.475 7.225 3.358 1.00 13.42 H new ATOM 149 N CYS A 9 0.968 4.477 0.084 1.00 32.32 N ATOM 150 CA CYS A 9 1.000 3.597 -1.079 1.00 3.02 C ATOM 151 C CYS A 9 1.503 4.344 -2.310 1.00 35.31 C ATOM 152 O CYS A 9 2.014 3.735 -3.251 1.00 40.33 O ATOM 153 CB CYS A 9 -0.392 3.024 -1.349 1.00 12.24 C ATOM 154 SG CYS A 9 -0.406 1.233 -1.685 1.00 22.31 S ATOM 0 H CYS A 9 0.057 4.543 0.538 1.00 32.32 H new ATOM 0 HA CYS A 9 1.687 2.778 -0.866 1.00 3.02 H new ATOM 0 HB2 CYS A 9 -1.030 3.227 -0.489 1.00 12.24 H new ATOM 0 HB3 CYS A 9 -0.829 3.546 -2.200 1.00 12.24 H new ATOM 158 N GLU A 10 1.355 5.665 -2.297 1.00 35.12 N ATOM 159 CA GLU A 10 1.794 6.494 -3.414 1.00 31.31 C ATOM 160 C GLU A 10 3.295 6.765 -3.335 1.00 55.22 C ATOM 161 O GLU A 10 4.043 6.447 -4.259 1.00 42.54 O ATOM 162 CB GLU A 10 1.026 7.817 -3.428 1.00 11.33 C ATOM 163 CG GLU A 10 1.498 8.784 -4.502 1.00 71.21 C ATOM 164 CD GLU A 10 0.362 9.302 -5.361 1.00 4.04 C ATOM 165 OE1 GLU A 10 -0.022 8.602 -6.321 1.00 3.51 O ATOM 166 OE2 GLU A 10 -0.144 10.407 -5.072 1.00 34.25 O ATOM 0 H GLU A 10 0.935 6.184 -1.526 1.00 35.12 H new ATOM 0 HA GLU A 10 1.589 5.953 -4.337 1.00 31.31 H new ATOM 0 HB2 GLU A 10 -0.034 7.611 -3.577 1.00 11.33 H new ATOM 0 HB3 GLU A 10 1.124 8.294 -2.453 1.00 11.33 H new ATOM 0 HG2 GLU A 10 2.005 9.626 -4.030 1.00 71.21 H new ATOM 0 HG3 GLU A 10 2.231 8.286 -5.137 1.00 71.21 H new ATOM 171 N ASP A 11 3.725 7.351 -2.224 1.00 41.12 N ATOM 172 CA ASP A 11 5.136 7.664 -2.023 1.00 44.40 C ATOM 173 C ASP A 11 6.003 6.430 -2.248 1.00 64.51 C ATOM 174 O ASP A 11 6.865 6.416 -3.128 1.00 51.50 O ATOM 175 CB ASP A 11 5.362 8.212 -0.613 1.00 33.13 C ATOM 176 CG ASP A 11 5.704 9.688 -0.612 1.00 52.15 C ATOM 177 OD1 ASP A 11 6.708 10.065 -1.256 1.00 2.25 O ATOM 178 OD2 ASP A 11 4.969 10.468 0.028 1.00 55.21 O ATOM 0 H ASP A 11 3.118 7.619 -1.449 1.00 41.12 H new ATOM 0 HA ASP A 11 5.422 8.424 -2.750 1.00 44.40 H new ATOM 0 HB2 ASP A 11 4.465 8.050 -0.016 1.00 33.13 H new ATOM 0 HB3 ASP A 11 6.168 7.655 -0.135 1.00 33.13 H new ATOM 182 N VAL A 12 5.772 5.396 -1.446 1.00 20.22 N ATOM 183 CA VAL A 12 6.533 4.157 -1.558 1.00 21.02 C ATOM 184 C VAL A 12 6.165 3.399 -2.828 1.00 31.33 C ATOM 185 O VAL A 12 6.828 2.432 -3.199 1.00 72.34 O ATOM 186 CB VAL A 12 6.298 3.242 -0.341 1.00 1.35 C ATOM 187 CG1 VAL A 12 6.587 3.988 0.953 1.00 62.12 C ATOM 188 CG2 VAL A 12 4.875 2.703 -0.347 1.00 71.04 C ATOM 0 H VAL A 12 5.064 5.391 -0.712 1.00 20.22 H new ATOM 0 HA VAL A 12 7.586 4.435 -1.596 1.00 21.02 H new ATOM 0 HB VAL A 12 6.984 2.397 -0.407 1.00 1.35 H new ATOM 0 HG11 VAL A 12 6.415 3.325 1.801 1.00 62.12 H new ATOM 0 HG12 VAL A 12 7.625 4.321 0.957 1.00 62.12 H new ATOM 0 HG13 VAL A 12 5.928 4.853 1.029 1.00 62.12 H new ATOM 0 HG21 VAL A 12 4.726 2.059 0.519 1.00 71.04 H new ATOM 0 HG22 VAL A 12 4.171 3.534 -0.306 1.00 71.04 H new ATOM 0 HG23 VAL A 12 4.707 2.130 -1.259 1.00 71.04 H new ATOM 198 N ASN A 13 5.103 3.846 -3.491 1.00 72.31 N ATOM 199 CA ASN A 13 4.646 3.210 -4.721 1.00 64.45 C ATOM 200 C ASN A 13 4.737 1.691 -4.614 1.00 60.54 C ATOM 201 O ASN A 13 5.399 1.039 -5.422 1.00 42.50 O ATOM 202 CB ASN A 13 5.476 3.699 -5.911 1.00 31.31 C ATOM 203 CG ASN A 13 6.962 3.477 -5.710 1.00 31.41 C ATOM 204 OD1 ASN A 13 7.497 2.424 -6.060 1.00 24.20 O ATOM 205 ND2 ASN A 13 7.638 4.471 -5.145 1.00 40.15 N ATOM 0 H ASN A 13 4.543 4.646 -3.197 1.00 72.31 H new ATOM 0 HA ASN A 13 3.602 3.484 -4.877 1.00 64.45 H new ATOM 0 HB2 ASN A 13 5.153 3.180 -6.813 1.00 31.31 H new ATOM 0 HB3 ASN A 13 5.288 4.761 -6.069 1.00 31.31 H new ATOM 0 HD21 ASN A 13 8.641 4.379 -4.985 1.00 40.15 H new ATOM 0 HD22 ASN A 13 7.154 5.326 -4.871 1.00 40.15 H new ATOM 211 N GLY A 14 4.070 1.132 -3.610 1.00 22.43 N ATOM 212 CA GLY A 14 4.087 -0.306 -3.415 1.00 71.30 C ATOM 213 C GLY A 14 3.035 -1.016 -4.245 1.00 25.53 C ATOM 214 O GLY A 14 2.401 -0.408 -5.105 1.00 1.11 O ATOM 0 H GLY A 14 3.517 1.650 -2.927 1.00 22.43 H new ATOM 0 HA2 GLY A 14 5.072 -0.693 -3.674 1.00 71.30 H new ATOM 0 HA3 GLY A 14 3.925 -0.529 -2.360 1.00 71.30 H new ATOM 218 N GLN A 15 2.852 -2.307 -3.985 1.00 60.15 N ATOM 219 CA GLN A 15 1.872 -3.100 -4.716 1.00 54.24 C ATOM 220 C GLN A 15 0.601 -3.289 -3.894 1.00 14.02 C ATOM 221 O GLN A 15 0.568 -2.978 -2.703 1.00 65.10 O ATOM 222 CB GLN A 15 2.461 -4.463 -5.086 1.00 52.14 C ATOM 223 CG GLN A 15 2.920 -4.554 -6.533 1.00 12.14 C ATOM 224 CD GLN A 15 1.882 -5.192 -7.435 1.00 0.23 C ATOM 225 OE1 GLN A 15 1.503 -6.348 -7.245 1.00 14.12 O ATOM 226 NE2 GLN A 15 1.415 -4.440 -8.425 1.00 0.34 N ATOM 0 H GLN A 15 3.369 -2.825 -3.274 1.00 60.15 H new ATOM 0 HA GLN A 15 1.616 -2.562 -5.629 1.00 54.24 H new ATOM 0 HB2 GLN A 15 3.306 -4.674 -4.431 1.00 52.14 H new ATOM 0 HB3 GLN A 15 1.714 -5.235 -4.901 1.00 52.14 H new ATOM 0 HG2 GLN A 15 3.150 -3.554 -6.901 1.00 12.14 H new ATOM 0 HG3 GLN A 15 3.843 -5.132 -6.582 1.00 12.14 H new ATOM 0 HE21 GLN A 15 1.757 -3.487 -8.546 1.00 0.34 H new ATOM 0 HE22 GLN A 15 0.715 -4.816 -9.064 1.00 0.34 H new ATOM 233 N CYS A 16 -0.443 -3.800 -4.536 1.00 52.53 N ATOM 234 CA CYS A 16 -1.717 -4.030 -3.865 1.00 50.43 C ATOM 235 C CYS A 16 -2.128 -5.495 -3.967 1.00 31.44 C ATOM 236 O CYS A 16 -2.260 -6.039 -5.062 1.00 2.12 O ATOM 237 CB CYS A 16 -2.804 -3.141 -4.473 1.00 0.42 C ATOM 238 SG CYS A 16 -2.537 -1.357 -4.213 1.00 31.21 S ATOM 0 H CYS A 16 -0.432 -4.063 -5.521 1.00 52.53 H new ATOM 0 HA CYS A 16 -1.596 -3.777 -2.812 1.00 50.43 H new ATOM 0 HB2 CYS A 16 -2.862 -3.337 -5.544 1.00 0.42 H new ATOM 0 HB3 CYS A 16 -3.767 -3.419 -4.046 1.00 0.42 H new ATOM 242 N GLN A 17 -2.330 -6.128 -2.815 1.00 63.22 N ATOM 243 CA GLN A 17 -2.725 -7.532 -2.774 1.00 4.34 C ATOM 244 C GLN A 17 -3.161 -7.933 -1.369 1.00 31.21 C ATOM 245 O GLN A 17 -2.853 -7.265 -0.382 1.00 3.02 O ATOM 246 CB GLN A 17 -1.572 -8.422 -3.238 1.00 10.25 C ATOM 247 CG GLN A 17 -0.199 -7.846 -2.936 1.00 62.34 C ATOM 248 CD GLN A 17 0.929 -8.744 -3.406 1.00 51.33 C ATOM 249 OE1 GLN A 17 1.166 -9.810 -2.838 1.00 13.15 O ATOM 250 NE2 GLN A 17 1.630 -8.318 -4.449 1.00 1.31 N ATOM 0 H GLN A 17 -2.227 -5.692 -1.899 1.00 63.22 H new ATOM 0 HA GLN A 17 -3.570 -7.666 -3.449 1.00 4.34 H new ATOM 0 HB2 GLN A 17 -1.661 -9.397 -2.759 1.00 10.25 H new ATOM 0 HB3 GLN A 17 -1.660 -8.586 -4.312 1.00 10.25 H new ATOM 0 HG2 GLN A 17 -0.105 -6.871 -3.415 1.00 62.34 H new ATOM 0 HG3 GLN A 17 -0.106 -7.684 -1.862 1.00 62.34 H new ATOM 0 HE21 GLN A 17 1.399 -7.428 -4.889 1.00 1.31 H new ATOM 0 HE22 GLN A 17 2.400 -8.881 -4.810 1.00 1.31 H new ATOM 257 N PRO A 18 -3.897 -9.050 -1.273 1.00 71.11 N ATOM 258 CA PRO A 18 -4.390 -9.567 0.007 1.00 42.13 C ATOM 259 C PRO A 18 -3.269 -10.113 0.882 1.00 24.10 C ATOM 260 O PRO A 18 -2.090 -9.988 0.548 1.00 30.15 O ATOM 261 CB PRO A 18 -5.342 -10.693 -0.408 1.00 23.31 C ATOM 262 CG PRO A 18 -4.851 -11.130 -1.744 1.00 64.52 C ATOM 263 CD PRO A 18 -4.303 -9.897 -2.408 1.00 21.02 C ATOM 0 HA PRO A 18 -4.864 -8.789 0.605 1.00 42.13 H new ATOM 0 HB2 PRO A 18 -5.321 -11.513 0.309 1.00 23.31 H new ATOM 0 HB3 PRO A 18 -6.372 -10.341 -0.460 1.00 23.31 H new ATOM 0 HG2 PRO A 18 -4.081 -11.895 -1.646 1.00 64.52 H new ATOM 0 HG3 PRO A 18 -5.658 -11.564 -2.333 1.00 64.52 H new ATOM 0 HD2 PRO A 18 -3.459 -10.131 -3.057 1.00 21.02 H new ATOM 0 HD3 PRO A 18 -5.054 -9.406 -3.027 1.00 21.02 H new ATOM 268 N ARG A 19 -3.641 -10.719 2.005 1.00 5.43 N ATOM 269 CA ARG A 19 -2.667 -11.284 2.930 1.00 62.53 C ATOM 270 C ARG A 19 -2.228 -12.673 2.475 1.00 30.53 C ATOM 271 O ARG A 19 -1.345 -13.284 3.077 1.00 13.40 O ATOM 272 CB ARG A 19 -3.253 -11.360 4.341 1.00 62.04 C ATOM 273 CG ARG A 19 -4.451 -12.289 4.453 1.00 11.35 C ATOM 274 CD ARG A 19 -5.723 -11.521 4.775 1.00 25.25 C ATOM 275 NE ARG A 19 -6.884 -12.401 4.876 1.00 61.44 N ATOM 276 CZ ARG A 19 -7.082 -13.244 5.883 1.00 71.33 C ATOM 277 NH1 ARG A 19 -6.202 -13.319 6.871 1.00 14.12 N ATOM 278 NH2 ARG A 19 -8.163 -14.014 5.903 1.00 12.13 N ATOM 0 H ARG A 19 -4.612 -10.831 2.296 1.00 5.43 H new ATOM 0 HA ARG A 19 -1.795 -10.631 2.942 1.00 62.53 H new ATOM 0 HB2 ARG A 19 -2.478 -11.696 5.030 1.00 62.04 H new ATOM 0 HB3 ARG A 19 -3.549 -10.360 4.657 1.00 62.04 H new ATOM 0 HG2 ARG A 19 -4.580 -12.833 3.517 1.00 11.35 H new ATOM 0 HG3 ARG A 19 -4.266 -13.031 5.230 1.00 11.35 H new ATOM 0 HD2 ARG A 19 -5.593 -10.983 5.714 1.00 25.25 H new ATOM 0 HD3 ARG A 19 -5.901 -10.774 4.001 1.00 25.25 H new ATOM 0 HE ARG A 19 -7.581 -12.366 4.132 1.00 61.44 H new ATOM 0 HH11 ARG A 19 -5.370 -12.728 6.859 1.00 14.12 H new ATOM 0 HH12 ARG A 19 -6.356 -13.967 7.643 1.00 14.12 H new ATOM 0 HH21 ARG A 19 -8.843 -13.959 5.144 1.00 12.13 H new ATOM 0 HH22 ARG A 19 -8.314 -14.661 6.677 1.00 12.13 H new ATOM 289 N GLY A 20 -2.849 -13.165 1.409 1.00 71.35 N ATOM 290 CA GLY A 20 -2.510 -14.478 0.891 1.00 31.52 C ATOM 291 C GLY A 20 -1.318 -14.441 -0.045 1.00 52.31 C ATOM 292 O GLY A 20 -1.384 -14.949 -1.163 1.00 35.43 O ATOM 0 H GLY A 20 -3.582 -12.678 0.894 1.00 71.35 H new ATOM 0 HA2 GLY A 20 -2.295 -15.149 1.723 1.00 31.52 H new ATOM 0 HA3 GLY A 20 -3.370 -14.890 0.363 1.00 31.52 H new ATOM 296 N ASN A 21 -0.226 -13.838 0.412 1.00 22.40 N ATOM 297 CA ASN A 21 0.985 -13.736 -0.393 1.00 54.05 C ATOM 298 C ASN A 21 2.188 -13.382 0.475 1.00 61.14 C ATOM 299 O ASN A 21 2.056 -12.834 1.570 1.00 64.34 O ATOM 300 CB ASN A 21 0.806 -12.683 -1.489 1.00 74.54 C ATOM 301 CG ASN A 21 -0.098 -11.546 -1.056 1.00 24.22 C ATOM 302 OD1 ASN A 21 0.289 -10.706 -0.242 1.00 53.23 O ATOM 303 ND2 ASN A 21 -1.309 -11.512 -1.598 1.00 33.24 N ATOM 0 H ASN A 21 -0.155 -13.412 1.336 1.00 22.40 H new ATOM 0 HA ASN A 21 1.166 -14.706 -0.855 1.00 54.05 H new ATOM 0 HB2 ASN A 21 1.781 -12.283 -1.767 1.00 74.54 H new ATOM 0 HB3 ASN A 21 0.390 -13.156 -2.379 1.00 74.54 H new ATOM 0 HD21 ASN A 21 -1.961 -10.769 -1.344 1.00 33.24 H new ATOM 0 HD22 ASN A 21 -1.588 -12.228 -2.268 1.00 33.24 H new ATOM 309 N PRO A 22 3.392 -13.701 -0.023 1.00 74.34 N ATOM 310 CA PRO A 22 4.643 -13.426 0.690 1.00 31.13 C ATOM 311 C PRO A 22 4.956 -11.935 0.755 1.00 72.44 C ATOM 312 O PRO A 22 5.762 -11.495 1.576 1.00 3.11 O ATOM 313 CB PRO A 22 5.697 -14.158 -0.144 1.00 53.45 C ATOM 314 CG PRO A 22 5.111 -14.232 -1.512 1.00 70.30 C ATOM 315 CD PRO A 22 3.625 -14.357 -1.322 1.00 3.02 C ATOM 0 HA PRO A 22 4.600 -13.754 1.729 1.00 31.13 H new ATOM 0 HB2 PRO A 22 6.644 -13.619 -0.147 1.00 53.45 H new ATOM 0 HB3 PRO A 22 5.898 -15.152 0.255 1.00 53.45 H new ATOM 0 HG2 PRO A 22 5.357 -13.341 -2.090 1.00 70.30 H new ATOM 0 HG3 PRO A 22 5.507 -15.087 -2.060 1.00 70.30 H new ATOM 0 HD2 PRO A 22 3.074 -13.866 -2.125 1.00 3.02 H new ATOM 0 HD3 PRO A 22 3.308 -15.400 -1.309 1.00 3.02 H new ATOM 320 N CYS A 23 4.316 -11.162 -0.116 1.00 24.13 N ATOM 321 CA CYS A 23 4.526 -9.720 -0.158 1.00 21.11 C ATOM 322 C CYS A 23 4.366 -9.106 1.231 1.00 71.23 C ATOM 323 O CYS A 23 3.413 -9.410 1.949 1.00 21.12 O ATOM 324 CB CYS A 23 3.543 -9.069 -1.133 1.00 2.03 C ATOM 325 SG CYS A 23 4.217 -7.625 -2.014 1.00 64.02 S ATOM 0 H CYS A 23 3.647 -11.511 -0.803 1.00 24.13 H new ATOM 0 HA CYS A 23 5.544 -9.536 -0.502 1.00 21.11 H new ATOM 0 HB2 CYS A 23 3.227 -9.813 -1.865 1.00 2.03 H new ATOM 0 HB3 CYS A 23 2.652 -8.763 -0.584 1.00 2.03 H new ATOM 329 N LEU A 24 5.303 -8.240 1.600 1.00 41.21 N ATOM 330 CA LEU A 24 5.267 -7.583 2.902 1.00 40.45 C ATOM 331 C LEU A 24 3.981 -6.777 3.069 1.00 65.24 C ATOM 332 O LEU A 24 3.106 -6.799 2.203 1.00 23.51 O ATOM 333 CB LEU A 24 6.481 -6.668 3.067 1.00 70.04 C ATOM 334 CG LEU A 24 7.233 -6.782 4.394 1.00 60.52 C ATOM 335 CD1 LEU A 24 8.211 -7.947 4.353 1.00 13.34 C ATOM 336 CD2 LEU A 24 7.960 -5.484 4.710 1.00 73.55 C ATOM 0 H LEU A 24 6.097 -7.976 1.016 1.00 41.21 H new ATOM 0 HA LEU A 24 5.294 -8.354 3.672 1.00 40.45 H new ATOM 0 HB2 LEU A 24 7.180 -6.876 2.257 1.00 70.04 H new ATOM 0 HB3 LEU A 24 6.152 -5.636 2.947 1.00 70.04 H new ATOM 0 HG LEU A 24 6.508 -6.969 5.186 1.00 60.52 H new ATOM 0 HD11 LEU A 24 8.738 -8.014 5.305 1.00 13.34 H new ATOM 0 HD12 LEU A 24 7.666 -8.874 4.174 1.00 13.34 H new ATOM 0 HD13 LEU A 24 8.931 -7.789 3.550 1.00 13.34 H new ATOM 0 HD21 LEU A 24 8.489 -5.585 5.658 1.00 73.55 H new ATOM 0 HD22 LEU A 24 8.675 -5.265 3.917 1.00 73.55 H new ATOM 0 HD23 LEU A 24 7.238 -4.671 4.782 1.00 73.55 H new ATOM 347 N ARG A 25 3.878 -6.064 4.185 1.00 61.33 N ATOM 348 CA ARG A 25 2.702 -5.250 4.465 1.00 43.54 C ATOM 349 C ARG A 25 3.082 -3.781 4.628 1.00 31.52 C ATOM 350 O ARG A 25 4.217 -3.459 4.981 1.00 25.54 O ATOM 351 CB ARG A 25 1.998 -5.749 5.728 1.00 14.05 C ATOM 352 CG ARG A 25 2.826 -5.583 6.992 1.00 75.40 C ATOM 353 CD ARG A 25 3.817 -6.724 7.162 1.00 13.44 C ATOM 354 NE ARG A 25 3.498 -7.559 8.317 1.00 22.50 N ATOM 355 CZ ARG A 25 4.018 -8.766 8.518 1.00 51.34 C ATOM 356 NH1 ARG A 25 4.875 -9.275 7.644 1.00 71.24 N ATOM 357 NH2 ARG A 25 3.679 -9.463 9.593 1.00 33.23 N ATOM 0 H ARG A 25 4.595 -6.033 4.910 1.00 61.33 H new ATOM 0 HA ARG A 25 2.021 -5.339 3.619 1.00 43.54 H new ATOM 0 HB2 ARG A 25 1.058 -5.211 5.846 1.00 14.05 H new ATOM 0 HB3 ARG A 25 1.749 -6.803 5.603 1.00 14.05 H new ATOM 0 HG2 ARG A 25 3.363 -4.635 6.955 1.00 75.40 H new ATOM 0 HG3 ARG A 25 2.166 -5.541 7.858 1.00 75.40 H new ATOM 0 HD2 ARG A 25 3.821 -7.338 6.261 1.00 13.44 H new ATOM 0 HD3 ARG A 25 4.822 -6.317 7.275 1.00 13.44 H new ATOM 0 HE ARG A 25 2.840 -7.196 9.007 1.00 22.50 H new ATOM 0 HH11 ARG A 25 5.137 -8.740 6.816 1.00 71.24 H new ATOM 0 HH12 ARG A 25 5.273 -10.201 7.800 1.00 71.24 H new ATOM 0 HH21 ARG A 25 3.019 -9.073 10.266 1.00 33.23 H new ATOM 0 HH22 ARG A 25 4.078 -10.389 9.747 1.00 33.23 H new ATOM 368 N LEU A 26 2.128 -2.895 4.370 1.00 41.01 N ATOM 369 CA LEU A 26 2.363 -1.460 4.489 1.00 60.12 C ATOM 370 C LEU A 26 1.196 -0.773 5.190 1.00 41.53 C ATOM 371 O LEU A 26 1.291 -0.408 6.362 1.00 11.40 O ATOM 372 CB LEU A 26 2.577 -0.843 3.105 1.00 41.12 C ATOM 373 CG LEU A 26 4.028 -0.719 2.643 1.00 74.54 C ATOM 374 CD1 LEU A 26 4.151 -1.077 1.169 1.00 33.12 C ATOM 375 CD2 LEU A 26 4.552 0.686 2.897 1.00 43.24 C ATOM 0 H LEU A 26 1.183 -3.144 4.077 1.00 41.01 H new ATOM 0 HA LEU A 26 3.261 -1.312 5.089 1.00 60.12 H new ATOM 0 HB2 LEU A 26 2.034 -1.442 2.374 1.00 41.12 H new ATOM 0 HB3 LEU A 26 2.129 0.150 3.099 1.00 41.12 H new ATOM 0 HG LEU A 26 4.633 -1.420 3.219 1.00 74.54 H new ATOM 0 HD11 LEU A 26 5.191 -0.983 0.857 1.00 33.12 H new ATOM 0 HD12 LEU A 26 3.817 -2.103 1.015 1.00 33.12 H new ATOM 0 HD13 LEU A 26 3.533 -0.402 0.578 1.00 33.12 H new ATOM 0 HD21 LEU A 26 5.587 0.755 2.561 1.00 43.24 H new ATOM 0 HD22 LEU A 26 3.944 1.406 2.349 1.00 43.24 H new ATOM 0 HD23 LEU A 26 4.501 0.906 3.963 1.00 43.24 H new ATOM 386 N ARG A 27 0.095 -0.601 4.465 1.00 33.23 N ATOM 387 CA ARG A 27 -1.092 0.041 5.018 1.00 20.20 C ATOM 388 C ARG A 27 -2.334 -0.324 4.211 1.00 43.21 C ATOM 389 O ARG A 27 -2.264 -1.107 3.264 1.00 12.33 O ATOM 390 CB ARG A 27 -0.912 1.560 5.038 1.00 4.43 C ATOM 391 CG ARG A 27 -0.181 2.071 6.270 1.00 12.20 C ATOM 392 CD ARG A 27 1.255 2.454 5.945 1.00 14.22 C ATOM 393 NE ARG A 27 2.102 2.458 7.135 1.00 2.35 N ATOM 394 CZ ARG A 27 2.105 3.439 8.031 1.00 23.11 C ATOM 395 NH1 ARG A 27 1.311 4.489 7.874 1.00 33.11 N ATOM 396 NH2 ARG A 27 2.906 3.371 9.088 1.00 32.03 N ATOM 0 H ARG A 27 0.000 -0.897 3.494 1.00 33.23 H new ATOM 0 HA ARG A 27 -1.226 -0.317 6.039 1.00 20.20 H new ATOM 0 HB2 ARG A 27 -0.362 1.864 4.147 1.00 4.43 H new ATOM 0 HB3 ARG A 27 -1.892 2.034 4.985 1.00 4.43 H new ATOM 0 HG2 ARG A 27 -0.707 2.936 6.674 1.00 12.20 H new ATOM 0 HG3 ARG A 27 -0.188 1.303 7.044 1.00 12.20 H new ATOM 0 HD2 ARG A 27 1.660 1.755 5.214 1.00 14.22 H new ATOM 0 HD3 ARG A 27 1.272 3.442 5.485 1.00 14.22 H new ATOM 0 HE ARG A 27 2.725 1.665 7.286 1.00 2.35 H new ATOM 0 HH11 ARG A 27 0.695 4.546 7.063 1.00 33.11 H new ATOM 0 HH12 ARG A 27 1.316 5.240 8.564 1.00 33.11 H new ATOM 0 HH21 ARG A 27 3.519 2.565 9.212 1.00 32.03 H new ATOM 0 HH22 ARG A 27 2.908 4.124 9.776 1.00 32.03 H new ATOM 407 N GLY A 28 -3.471 0.249 4.592 1.00 45.25 N ATOM 408 CA GLY A 28 -4.713 -0.028 3.893 1.00 31.03 C ATOM 409 C GLY A 28 -5.039 1.023 2.851 1.00 33.41 C ATOM 410 O GLY A 28 -6.186 1.147 2.424 1.00 41.34 O ATOM 0 H GLY A 28 -3.555 0.900 5.372 1.00 45.25 H new ATOM 0 HA2 GLY A 28 -4.646 -1.004 3.412 1.00 31.03 H new ATOM 0 HA3 GLY A 28 -5.528 -0.084 4.615 1.00 31.03 H new ATOM 414 N ALA A 29 -4.027 1.780 2.440 1.00 2.54 N ATOM 415 CA ALA A 29 -4.213 2.824 1.441 1.00 42.33 C ATOM 416 C ALA A 29 -4.699 2.240 0.119 1.00 71.22 C ATOM 417 O ALA A 29 -5.345 2.925 -0.675 1.00 61.43 O ATOM 418 CB ALA A 29 -2.915 3.594 1.234 1.00 11.53 C ATOM 0 H ALA A 29 -3.071 1.690 2.783 1.00 2.54 H new ATOM 0 HA ALA A 29 -4.976 3.510 1.807 1.00 42.33 H new ATOM 0 HB1 ALA A 29 -3.068 4.371 0.485 1.00 11.53 H new ATOM 0 HB2 ALA A 29 -2.610 4.052 2.175 1.00 11.53 H new ATOM 0 HB3 ALA A 29 -2.137 2.911 0.894 1.00 11.53 H new ATOM 424 N CYS A 30 -4.384 0.970 -0.112 1.00 12.21 N ATOM 425 CA CYS A 30 -4.788 0.292 -1.338 1.00 20.13 C ATOM 426 C CYS A 30 -6.307 0.177 -1.421 1.00 11.03 C ATOM 427 O CYS A 30 -7.022 0.332 -0.430 1.00 25.33 O ATOM 428 CB CYS A 30 -4.154 -1.099 -1.409 1.00 31.22 C ATOM 429 SG CYS A 30 -2.566 -1.148 -2.300 1.00 20.34 S ATOM 0 H CYS A 30 -3.850 0.389 0.534 1.00 12.21 H new ATOM 0 HA CYS A 30 -4.440 0.885 -2.184 1.00 20.13 H new ATOM 0 HB2 CYS A 30 -4.001 -1.469 -0.395 1.00 31.22 H new ATOM 0 HB3 CYS A 30 -4.852 -1.780 -1.895 1.00 31.22 H new ATOM 433 N PRO A 31 -6.813 -0.105 -2.631 1.00 3.33 N ATOM 434 CA PRO A 31 -8.253 -0.249 -2.872 1.00 23.12 C ATOM 435 C PRO A 31 -8.824 -1.509 -2.232 1.00 71.14 C ATOM 436 O PRO A 31 -8.093 -2.457 -1.945 1.00 1.53 O ATOM 437 CB PRO A 31 -8.349 -0.332 -4.398 1.00 13.32 C ATOM 438 CG PRO A 31 -7.023 -0.852 -4.833 1.00 41.14 C ATOM 439 CD PRO A 31 -6.022 -0.303 -3.856 1.00 21.44 C ATOM 0 HA PRO A 31 -8.824 0.572 -2.439 1.00 23.12 H new ATOM 0 HB2 PRO A 31 -9.156 -0.996 -4.708 1.00 13.32 H new ATOM 0 HB3 PRO A 31 -8.554 0.645 -4.836 1.00 13.32 H new ATOM 0 HG2 PRO A 31 -7.012 -1.942 -4.832 1.00 41.14 H new ATOM 0 HG3 PRO A 31 -6.793 -0.532 -5.849 1.00 41.14 H new ATOM 0 HD2 PRO A 31 -5.197 -0.997 -3.694 1.00 21.44 H new ATOM 0 HD3 PRO A 31 -5.587 0.632 -4.209 1.00 21.44 H new ATOM 444 N ARG A 32 -10.135 -1.514 -2.013 1.00 21.31 N ATOM 445 CA ARG A 32 -10.804 -2.659 -1.407 1.00 45.54 C ATOM 446 C ARG A 32 -10.440 -3.949 -2.134 1.00 72.13 C ATOM 447 O ARG A 32 -10.203 -3.948 -3.342 1.00 62.13 O ATOM 448 CB ARG A 32 -12.321 -2.459 -1.427 1.00 43.00 C ATOM 449 CG ARG A 32 -12.762 -1.093 -0.928 1.00 25.22 C ATOM 450 CD ARG A 32 -13.123 -0.167 -2.080 1.00 33.33 C ATOM 451 NE ARG A 32 -14.499 -0.363 -2.529 1.00 73.43 N ATOM 452 CZ ARG A 32 -15.038 0.292 -3.551 1.00 72.23 C ATOM 453 NH1 ARG A 32 -14.321 1.180 -4.226 1.00 15.22 N ATOM 454 NH2 ARG A 32 -16.297 0.060 -3.899 1.00 63.24 N ATOM 0 H ARG A 32 -10.755 -0.738 -2.246 1.00 21.31 H new ATOM 0 HA ARG A 32 -10.469 -2.739 -0.373 1.00 45.54 H new ATOM 0 HB2 ARG A 32 -12.684 -2.599 -2.445 1.00 43.00 H new ATOM 0 HB3 ARG A 32 -12.789 -3.229 -0.813 1.00 43.00 H new ATOM 0 HG2 ARG A 32 -13.622 -1.206 -0.268 1.00 25.22 H new ATOM 0 HG3 ARG A 32 -11.963 -0.645 -0.337 1.00 25.22 H new ATOM 0 HD2 ARG A 32 -12.987 0.869 -1.769 1.00 33.33 H new ATOM 0 HD3 ARG A 32 -12.442 -0.342 -2.913 1.00 33.33 H new ATOM 0 HE ARG A 32 -15.077 -1.040 -2.031 1.00 73.43 H new ATOM 0 HH11 ARG A 32 -13.353 1.361 -3.961 1.00 15.22 H new ATOM 0 HH12 ARG A 32 -14.738 1.682 -5.010 1.00 15.22 H new ATOM 0 HH21 ARG A 32 -16.852 -0.622 -3.382 1.00 63.24 H new ATOM 0 HH22 ARG A 32 -16.710 0.563 -4.684 1.00 63.24 H new ATOM 465 N GLY A 33 -10.399 -5.049 -1.391 1.00 75.01 N ATOM 466 CA GLY A 33 -10.063 -6.333 -1.981 1.00 43.12 C ATOM 467 C GLY A 33 -8.579 -6.629 -1.918 1.00 42.14 C ATOM 468 O GLY A 33 -8.162 -7.781 -2.036 1.00 54.42 O ATOM 0 H GLY A 33 -10.592 -5.075 -0.390 1.00 75.01 H new ATOM 0 HA2 GLY A 33 -10.610 -7.121 -1.464 1.00 43.12 H new ATOM 0 HA3 GLY A 33 -10.390 -6.348 -3.021 1.00 43.12 H new ATOM 472 N SER A 34 -7.775 -5.587 -1.732 1.00 44.44 N ATOM 473 CA SER A 34 -6.327 -5.740 -1.658 1.00 45.14 C ATOM 474 C SER A 34 -5.727 -4.754 -0.660 1.00 22.31 C ATOM 475 O SER A 34 -6.390 -3.814 -0.224 1.00 1.14 O ATOM 476 CB SER A 34 -5.701 -5.530 -3.038 1.00 20.21 C ATOM 477 OG SER A 34 -6.697 -5.355 -4.030 1.00 63.15 O ATOM 0 H SER A 34 -8.103 -4.626 -1.630 1.00 44.44 H new ATOM 0 HA SER A 34 -6.110 -6.752 -1.318 1.00 45.14 H new ATOM 0 HB2 SER A 34 -5.049 -4.657 -3.016 1.00 20.21 H new ATOM 0 HB3 SER A 34 -5.077 -6.387 -3.292 1.00 20.21 H new ATOM 0 HG SER A 34 -6.270 -5.221 -4.902 1.00 63.15 H new ATOM 482 N ARG A 35 -4.467 -4.977 -0.303 1.00 31.33 N ATOM 483 CA ARG A 35 -3.775 -4.111 0.644 1.00 1.14 C ATOM 484 C ARG A 35 -2.376 -3.764 0.144 1.00 62.21 C ATOM 485 O ARG A 35 -1.793 -4.494 -0.659 1.00 70.03 O ATOM 486 CB ARG A 35 -3.685 -4.787 2.014 1.00 24.11 C ATOM 487 CG ARG A 35 -4.988 -5.425 2.464 1.00 30.34 C ATOM 488 CD ARG A 35 -4.899 -6.944 2.452 1.00 20.33 C ATOM 489 NE ARG A 35 -4.843 -7.499 3.801 1.00 51.20 N ATOM 490 CZ ARG A 35 -5.915 -7.687 4.564 1.00 74.12 C ATOM 491 NH1 ARG A 35 -7.119 -7.365 4.112 1.00 21.11 N ATOM 492 NH2 ARG A 35 -5.783 -8.198 5.782 1.00 40.14 N ATOM 0 H ARG A 35 -3.904 -5.751 -0.656 1.00 31.33 H new ATOM 0 HA ARG A 35 -4.347 -3.188 0.738 1.00 1.14 H new ATOM 0 HB2 ARG A 35 -2.908 -5.551 1.983 1.00 24.11 H new ATOM 0 HB3 ARG A 35 -3.377 -4.049 2.755 1.00 24.11 H new ATOM 0 HG2 ARG A 35 -5.234 -5.082 3.469 1.00 30.34 H new ATOM 0 HG3 ARG A 35 -5.798 -5.102 1.810 1.00 30.34 H new ATOM 0 HD2 ARG A 35 -5.762 -7.354 1.927 1.00 20.33 H new ATOM 0 HD3 ARG A 35 -4.013 -7.251 1.897 1.00 20.33 H new ATOM 0 HE ARG A 35 -3.931 -7.757 4.179 1.00 51.20 H new ATOM 0 HH11 ARG A 35 -7.224 -6.972 3.177 1.00 21.11 H new ATOM 0 HH12 ARG A 35 -7.940 -7.510 4.700 1.00 21.11 H new ATOM 0 HH21 ARG A 35 -4.858 -8.447 6.133 1.00 40.14 H new ATOM 0 HH22 ARG A 35 -6.606 -8.342 6.367 1.00 40.14 H new ATOM 503 N CYS A 36 -1.843 -2.645 0.623 1.00 71.40 N ATOM 504 CA CYS A 36 -0.513 -2.199 0.223 1.00 3.25 C ATOM 505 C CYS A 36 0.559 -3.155 0.743 1.00 44.35 C ATOM 506 O CYS A 36 0.750 -3.291 1.951 1.00 34.13 O ATOM 507 CB CYS A 36 -0.248 -0.785 0.744 1.00 54.03 C ATOM 508 SG CYS A 36 0.701 0.264 -0.403 1.00 3.31 S ATOM 0 H CYS A 36 -2.311 -2.030 1.289 1.00 71.40 H new ATOM 0 HA CYS A 36 -0.471 -2.191 -0.866 1.00 3.25 H new ATOM 0 HB2 CYS A 36 -1.202 -0.303 0.956 1.00 54.03 H new ATOM 0 HB3 CYS A 36 0.292 -0.853 1.689 1.00 54.03 H new ATOM 512 N CYS A 37 1.256 -3.810 -0.179 1.00 41.21 N ATOM 513 CA CYS A 37 2.308 -4.750 0.183 1.00 22.33 C ATOM 514 C CYS A 37 3.678 -4.219 -0.228 1.00 12.53 C ATOM 515 O CYS A 37 3.811 -3.538 -1.243 1.00 1.22 O ATOM 516 CB CYS A 37 2.058 -6.108 -0.476 1.00 51.52 C ATOM 517 SG CYS A 37 2.663 -6.226 -2.191 1.00 4.44 S ATOM 0 H CYS A 37 1.111 -3.706 -1.183 1.00 41.21 H new ATOM 0 HA CYS A 37 2.294 -4.871 1.266 1.00 22.33 H new ATOM 0 HB2 CYS A 37 2.538 -6.883 0.121 1.00 51.52 H new ATOM 0 HB3 CYS A 37 0.988 -6.314 -0.465 1.00 51.52 H new ATOM 521 N MET A 38 4.693 -4.536 0.569 1.00 14.15 N ATOM 522 CA MET A 38 6.054 -4.092 0.288 1.00 14.24 C ATOM 523 C MET A 38 6.856 -5.197 -0.392 1.00 52.25 C ATOM 524 O MET A 38 6.913 -6.334 0.074 1.00 32.15 O ATOM 525 CB MET A 38 6.750 -3.663 1.581 1.00 43.44 C ATOM 526 CG MET A 38 7.680 -2.473 1.402 1.00 14.41 C ATOM 527 SD MET A 38 7.382 -1.172 2.613 1.00 5.25 S ATOM 528 CE MET A 38 8.072 -1.916 4.088 1.00 34.32 C ATOM 0 H MET A 38 4.599 -5.099 1.415 1.00 14.15 H new ATOM 0 HA MET A 38 5.999 -3.238 -0.387 1.00 14.24 H new ATOM 0 HB2 MET A 38 5.994 -3.415 2.326 1.00 43.44 H new ATOM 0 HB3 MET A 38 7.321 -4.504 1.974 1.00 43.44 H new ATOM 0 HG2 MET A 38 8.714 -2.809 1.482 1.00 14.41 H new ATOM 0 HG3 MET A 38 7.554 -2.066 0.399 1.00 14.41 H new ATOM 0 HE1 MET A 38 7.271 -2.137 4.793 1.00 34.32 H new ATOM 0 HE2 MET A 38 8.587 -2.839 3.823 1.00 34.32 H new ATOM 0 HE3 MET A 38 8.779 -1.225 4.547 1.00 34.32 H new ATOM 536 N PRO A 39 7.492 -4.856 -1.524 1.00 10.10 N ATOM 537 CA PRO A 39 8.303 -5.805 -2.291 1.00 50.23 C ATOM 538 C PRO A 39 9.589 -6.188 -1.569 1.00 2.13 C ATOM 539 O PRO A 39 9.818 -5.780 -0.428 1.00 34.42 O ATOM 540 CB PRO A 39 8.622 -5.040 -3.579 1.00 10.40 C ATOM 541 CG PRO A 39 8.536 -3.603 -3.195 1.00 2.43 C ATOM 542 CD PRO A 39 7.468 -3.519 -2.138 1.00 61.24 C ATOM 0 HA PRO A 39 7.779 -6.746 -2.455 1.00 50.23 H new ATOM 0 HB2 PRO A 39 9.614 -5.291 -3.954 1.00 10.40 H new ATOM 0 HB3 PRO A 39 7.912 -5.282 -4.370 1.00 10.40 H new ATOM 0 HG2 PRO A 39 9.492 -3.243 -2.813 1.00 2.43 H new ATOM 0 HG3 PRO A 39 8.283 -2.984 -4.056 1.00 2.43 H new ATOM 0 HD2 PRO A 39 7.684 -2.738 -1.409 1.00 61.24 H new ATOM 0 HD3 PRO A 39 6.493 -3.292 -2.569 1.00 61.24 H new