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 Single : A 13 ASN : amide:sc= -2.24 X(o=-2.2,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= -0.387 X(o=-0.39,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.779 X(o=-0.78,f=-0.41) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl -147:sc= -0.202 (180deg=-1.1) USER MOD ----------------------------------------------------------------- ATOM 127 N PRO A 7 -0.085 10.114 -0.286 1.00 23.23 N ATOM 128 CA PRO A 7 -0.361 8.959 0.574 1.00 55.54 C ATOM 129 C PRO A 7 0.856 8.056 0.743 1.00 2.41 C ATOM 130 O PRO A 7 1.872 8.209 0.065 1.00 52.44 O ATOM 131 CB PRO A 7 -1.475 8.219 -0.175 1.00 63.54 C ATOM 132 CG PRO A 7 -1.297 8.614 -1.601 1.00 35.21 C ATOM 133 CD PRO A 7 -0.780 10.025 -1.580 1.00 62.33 C ATOM 0 HA PRO A 7 -0.633 9.260 1.586 1.00 55.54 H new ATOM 0 HB2 PRO A 7 -1.388 7.140 -0.049 1.00 63.54 H new ATOM 0 HB3 PRO A 7 -2.459 8.505 0.196 1.00 63.54 H new ATOM 0 HG2 PRO A 7 -0.596 7.949 -2.105 1.00 35.21 H new ATOM 0 HG3 PRO A 7 -2.240 8.552 -2.143 1.00 35.21 H new ATOM 0 HD2 PRO A 7 -0.104 10.218 -2.413 1.00 62.33 H new ATOM 0 HD3 PRO A 7 -1.590 10.751 -1.652 1.00 62.33 H new ATOM 138 N PRO A 8 0.753 7.091 1.669 1.00 31.10 N ATOM 139 CA PRO A 8 1.837 6.144 1.949 1.00 64.23 C ATOM 140 C PRO A 8 2.055 5.159 0.806 1.00 62.31 C ATOM 141 O PRO A 8 3.184 4.952 0.358 1.00 40.10 O ATOM 142 CB PRO A 8 1.353 5.411 3.202 1.00 24.32 C ATOM 143 CG PRO A 8 -0.132 5.523 3.156 1.00 21.34 C ATOM 144 CD PRO A 8 -0.428 6.851 2.516 1.00 74.54 C ATOM 0 HA PRO A 8 2.795 6.647 2.077 1.00 64.23 H new ATOM 0 HB2 PRO A 8 1.672 4.369 3.199 1.00 24.32 H new ATOM 0 HB3 PRO A 8 1.757 5.865 4.107 1.00 24.32 H new ATOM 0 HG2 PRO A 8 -0.567 4.707 2.580 1.00 21.34 H new ATOM 0 HG3 PRO A 8 -0.559 5.469 4.158 1.00 21.34 H new ATOM 0 HD2 PRO A 8 -1.345 6.818 1.927 1.00 74.54 H new ATOM 0 HD3 PRO A 8 -0.555 7.637 3.261 1.00 74.54 H new ATOM 149 N CYS A 9 0.969 4.555 0.336 1.00 33.12 N ATOM 150 CA CYS A 9 1.041 3.591 -0.755 1.00 33.44 C ATOM 151 C CYS A 9 1.729 4.200 -1.973 1.00 52.04 C ATOM 152 O CYS A 9 2.303 3.485 -2.795 1.00 51.31 O ATOM 153 CB CYS A 9 -0.362 3.112 -1.133 1.00 13.12 C ATOM 154 SG CYS A 9 -0.414 1.419 -1.805 1.00 30.44 S ATOM 0 H CYS A 9 0.028 4.716 0.694 1.00 33.12 H new ATOM 0 HA CYS A 9 1.629 2.738 -0.416 1.00 33.44 H new ATOM 0 HB2 CYS A 9 -1.001 3.161 -0.251 1.00 13.12 H new ATOM 0 HB3 CYS A 9 -0.782 3.797 -1.870 1.00 13.12 H new ATOM 158 N GLU A 10 1.665 5.522 -2.083 1.00 25.13 N ATOM 159 CA GLU A 10 2.281 6.227 -3.201 1.00 74.22 C ATOM 160 C GLU A 10 3.711 6.637 -2.865 1.00 65.00 C ATOM 161 O GLU A 10 4.636 6.402 -3.641 1.00 54.22 O ATOM 162 CB GLU A 10 1.457 7.462 -3.570 1.00 55.35 C ATOM 163 CG GLU A 10 1.852 8.081 -4.901 1.00 50.25 C ATOM 164 CD GLU A 10 2.749 9.292 -4.737 1.00 5.55 C ATOM 165 OE1 GLU A 10 2.463 10.126 -3.851 1.00 2.25 O ATOM 166 OE2 GLU A 10 3.735 9.410 -5.493 1.00 71.11 O ATOM 0 H GLU A 10 1.193 6.127 -1.412 1.00 25.13 H new ATOM 0 HA GLU A 10 2.308 5.549 -4.054 1.00 74.22 H new ATOM 0 HB2 GLU A 10 0.403 7.188 -3.605 1.00 55.35 H new ATOM 0 HB3 GLU A 10 1.566 8.210 -2.784 1.00 55.35 H new ATOM 0 HG2 GLU A 10 2.364 7.334 -5.507 1.00 50.25 H new ATOM 0 HG3 GLU A 10 0.952 8.371 -5.444 1.00 50.25 H new ATOM 171 N ASP A 11 3.883 7.256 -1.701 1.00 71.25 N ATOM 172 CA ASP A 11 5.200 7.702 -1.260 1.00 34.34 C ATOM 173 C ASP A 11 6.226 6.579 -1.390 1.00 15.05 C ATOM 174 O ASP A 11 7.402 6.824 -1.658 1.00 4.35 O ATOM 175 CB ASP A 11 5.138 8.186 0.189 1.00 65.43 C ATOM 176 CG ASP A 11 5.456 9.664 0.318 1.00 74.13 C ATOM 177 OD1 ASP A 11 4.782 10.475 -0.351 1.00 50.14 O ATOM 178 OD2 ASP A 11 6.377 10.008 1.088 1.00 1.51 O ATOM 0 H ASP A 11 3.128 7.460 -1.047 1.00 71.25 H new ATOM 0 HA ASP A 11 5.510 8.529 -1.899 1.00 34.34 H new ATOM 0 HB2 ASP A 11 4.143 7.995 0.591 1.00 65.43 H new ATOM 0 HB3 ASP A 11 5.841 7.612 0.792 1.00 65.43 H new ATOM 182 N VAL A 12 5.771 5.344 -1.198 1.00 52.30 N ATOM 183 CA VAL A 12 6.647 4.182 -1.294 1.00 11.01 C ATOM 184 C VAL A 12 6.338 3.362 -2.540 1.00 53.31 C ATOM 185 O VAL A 12 7.122 2.504 -2.942 1.00 34.34 O ATOM 186 CB VAL A 12 6.520 3.280 -0.053 1.00 33.50 C ATOM 187 CG1 VAL A 12 6.702 4.091 1.220 1.00 44.33 C ATOM 188 CG2 VAL A 12 5.176 2.564 -0.051 1.00 71.42 C ATOM 0 H VAL A 12 4.801 5.123 -0.975 1.00 52.30 H new ATOM 0 HA VAL A 12 7.668 4.559 -1.356 1.00 11.01 H new ATOM 0 HB VAL A 12 7.308 2.528 -0.091 1.00 33.50 H new ATOM 0 HG11 VAL A 12 6.609 3.435 2.086 1.00 44.33 H new ATOM 0 HG12 VAL A 12 7.689 4.553 1.219 1.00 44.33 H new ATOM 0 HG13 VAL A 12 5.939 4.867 1.269 1.00 44.33 H new ATOM 0 HG21 VAL A 12 5.103 1.931 0.833 1.00 71.42 H new ATOM 0 HG22 VAL A 12 4.372 3.300 -0.038 1.00 71.42 H new ATOM 0 HG23 VAL A 12 5.090 1.949 -0.947 1.00 71.42 H new ATOM 198 N ASN A 13 5.187 3.632 -3.149 1.00 12.54 N ATOM 199 CA ASN A 13 4.772 2.917 -4.351 1.00 43.34 C ATOM 200 C ASN A 13 4.872 1.408 -4.150 1.00 3.04 C ATOM 201 O ASN A 13 5.879 0.791 -4.494 1.00 74.41 O ATOM 202 CB ASN A 13 5.632 3.343 -5.545 1.00 34.44 C ATOM 203 CG ASN A 13 6.006 4.811 -5.493 1.00 10.13 C ATOM 204 OD1 ASN A 13 5.310 5.660 -6.052 1.00 30.13 O ATOM 205 ND2 ASN A 13 7.111 5.116 -4.823 1.00 4.22 N ATOM 0 H ASN A 13 4.526 4.340 -2.830 1.00 12.54 H new ATOM 0 HA ASN A 13 3.731 3.169 -4.552 1.00 43.34 H new ATOM 0 HB2 ASN A 13 6.540 2.740 -5.569 1.00 34.44 H new ATOM 0 HB3 ASN A 13 5.091 3.141 -6.469 1.00 34.44 H new ATOM 0 HD21 ASN A 13 7.415 6.087 -4.756 1.00 4.22 H new ATOM 0 HD22 ASN A 13 7.656 4.379 -4.376 1.00 4.22 H new ATOM 211 N GLY A 14 3.820 0.821 -3.589 1.00 35.13 N ATOM 212 CA GLY A 14 3.809 -0.612 -3.351 1.00 43.21 C ATOM 213 C GLY A 14 2.815 -1.338 -4.235 1.00 50.43 C ATOM 214 O GLY A 14 2.164 -0.725 -5.082 1.00 24.42 O ATOM 0 H GLY A 14 2.975 1.311 -3.295 1.00 35.13 H new ATOM 0 HA2 GLY A 14 4.807 -1.014 -3.525 1.00 43.21 H new ATOM 0 HA3 GLY A 14 3.567 -0.802 -2.305 1.00 43.21 H new ATOM 218 N GLN A 15 2.698 -2.647 -4.041 1.00 24.34 N ATOM 219 CA GLN A 15 1.778 -3.458 -4.828 1.00 14.52 C ATOM 220 C GLN A 15 0.542 -3.826 -4.013 1.00 55.14 C ATOM 221 O GLN A 15 0.651 -4.348 -2.903 1.00 4.52 O ATOM 222 CB GLN A 15 2.476 -4.727 -5.321 1.00 62.42 C ATOM 223 CG GLN A 15 3.873 -4.480 -5.869 1.00 51.30 C ATOM 224 CD GLN A 15 4.483 -5.720 -6.491 1.00 22.11 C ATOM 225 OE1 GLN A 15 4.623 -5.812 -7.711 1.00 1.10 O ATOM 226 NE2 GLN A 15 4.852 -6.682 -5.653 1.00 50.10 N ATOM 0 H GLN A 15 3.230 -3.169 -3.345 1.00 24.34 H new ATOM 0 HA GLN A 15 1.461 -2.870 -5.689 1.00 14.52 H new ATOM 0 HB2 GLN A 15 2.538 -5.440 -4.499 1.00 62.42 H new ATOM 0 HB3 GLN A 15 1.866 -5.188 -6.098 1.00 62.42 H new ATOM 0 HG2 GLN A 15 3.831 -3.687 -6.615 1.00 51.30 H new ATOM 0 HG3 GLN A 15 4.518 -4.127 -5.064 1.00 51.30 H new ATOM 0 HE21 GLN A 15 4.717 -6.563 -4.649 1.00 50.10 H new ATOM 0 HE22 GLN A 15 5.270 -7.540 -6.013 1.00 50.10 H new ATOM 233 N CYS A 16 -0.632 -3.553 -4.572 1.00 61.21 N ATOM 234 CA CYS A 16 -1.888 -3.854 -3.899 1.00 1.25 C ATOM 235 C CYS A 16 -2.224 -5.339 -4.011 1.00 40.04 C ATOM 236 O CYS A 16 -2.888 -5.764 -4.956 1.00 23.12 O ATOM 237 CB CYS A 16 -3.023 -3.017 -4.492 1.00 4.00 C ATOM 238 SG CYS A 16 -2.816 -1.221 -4.270 1.00 43.44 S ATOM 0 H CYS A 16 -0.739 -3.123 -5.491 1.00 61.21 H new ATOM 0 HA CYS A 16 -1.774 -3.604 -2.844 1.00 1.25 H new ATOM 0 HB2 CYS A 16 -3.102 -3.234 -5.557 1.00 4.00 H new ATOM 0 HB3 CYS A 16 -3.964 -3.323 -4.034 1.00 4.00 H new ATOM 242 N GLN A 17 -1.761 -6.120 -3.041 1.00 64.21 N ATOM 243 CA GLN A 17 -2.011 -7.557 -3.033 1.00 2.33 C ATOM 244 C GLN A 17 -2.889 -7.949 -1.850 1.00 24.11 C ATOM 245 O GLN A 17 -3.004 -7.221 -0.863 1.00 12.00 O ATOM 246 CB GLN A 17 -0.689 -8.326 -2.980 1.00 15.40 C ATOM 247 CG GLN A 17 0.490 -7.547 -3.540 1.00 20.42 C ATOM 248 CD GLN A 17 1.591 -8.450 -4.059 1.00 12.13 C ATOM 249 OE1 GLN A 17 2.091 -8.264 -5.169 1.00 2.52 O ATOM 250 NE2 GLN A 17 1.976 -9.436 -3.257 1.00 72.24 N ATOM 0 H GLN A 17 -1.211 -5.783 -2.251 1.00 64.21 H new ATOM 0 HA GLN A 17 -2.536 -7.815 -3.953 1.00 2.33 H new ATOM 0 HB2 GLN A 17 -0.477 -8.597 -1.946 1.00 15.40 H new ATOM 0 HB3 GLN A 17 -0.797 -9.257 -3.537 1.00 15.40 H new ATOM 0 HG2 GLN A 17 0.144 -6.901 -4.347 1.00 20.42 H new ATOM 0 HG3 GLN A 17 0.894 -6.898 -2.763 1.00 20.42 H new ATOM 0 HE21 GLN A 17 1.534 -9.554 -2.345 1.00 72.24 H new ATOM 0 HE22 GLN A 17 2.713 -10.076 -3.553 1.00 72.24 H new ATOM 257 N PRO A 18 -3.524 -9.127 -1.948 1.00 2.21 N ATOM 258 CA PRO A 18 -4.403 -9.642 -0.893 1.00 63.20 C ATOM 259 C PRO A 18 -3.630 -10.051 0.356 1.00 71.30 C ATOM 260 O PRO A 18 -2.420 -9.847 0.444 1.00 64.44 O ATOM 261 CB PRO A 18 -5.056 -10.864 -1.542 1.00 20.11 C ATOM 262 CG PRO A 18 -4.088 -11.300 -2.589 1.00 35.50 C ATOM 263 CD PRO A 18 -3.432 -10.045 -3.095 1.00 4.22 C ATOM 0 HA PRO A 18 -5.116 -8.891 -0.553 1.00 63.20 H new ATOM 0 HB2 PRO A 18 -5.231 -11.654 -0.812 1.00 20.11 H new ATOM 0 HB3 PRO A 18 -6.023 -10.612 -1.977 1.00 20.11 H new ATOM 0 HG2 PRO A 18 -3.349 -11.987 -2.176 1.00 35.50 H new ATOM 0 HG3 PRO A 18 -4.597 -11.827 -3.396 1.00 35.50 H new ATOM 0 HD2 PRO A 18 -2.397 -10.222 -3.386 1.00 4.22 H new ATOM 0 HD3 PRO A 18 -3.946 -9.648 -3.970 1.00 4.22 H new ATOM 268 N ARG A 19 -4.339 -10.629 1.322 1.00 71.22 N ATOM 269 CA ARG A 19 -3.719 -11.067 2.566 1.00 3.20 C ATOM 270 C ARG A 19 -3.263 -12.520 2.466 1.00 42.14 C ATOM 271 O ARG A 19 -3.498 -13.319 3.371 1.00 71.12 O ATOM 272 CB ARG A 19 -4.698 -10.908 3.730 1.00 3.34 C ATOM 273 CG ARG A 19 -5.938 -11.778 3.607 1.00 52.24 C ATOM 274 CD ARG A 19 -7.175 -11.063 4.130 1.00 70.45 C ATOM 275 NE ARG A 19 -7.154 -10.927 5.583 1.00 71.20 N ATOM 276 CZ ARG A 19 -8.147 -10.392 6.285 1.00 41.30 C ATOM 277 NH1 ARG A 19 -9.233 -9.943 5.669 1.00 51.21 N ATOM 278 NH2 ARG A 19 -8.055 -10.303 7.605 1.00 24.32 N ATOM 0 H ARG A 19 -5.342 -10.804 1.266 1.00 71.22 H new ATOM 0 HA ARG A 19 -2.844 -10.442 2.746 1.00 3.20 H new ATOM 0 HB2 ARG A 19 -4.185 -11.151 4.661 1.00 3.34 H new ATOM 0 HB3 ARG A 19 -5.003 -9.864 3.797 1.00 3.34 H new ATOM 0 HG2 ARG A 19 -6.089 -12.052 2.563 1.00 52.24 H new ATOM 0 HG3 ARG A 19 -5.790 -12.705 4.162 1.00 52.24 H new ATOM 0 HD2 ARG A 19 -7.243 -10.075 3.674 1.00 70.45 H new ATOM 0 HD3 ARG A 19 -8.066 -11.614 3.830 1.00 70.45 H new ATOM 0 HE ARG A 19 -6.332 -11.261 6.087 1.00 71.20 H new ATOM 0 HH11 ARG A 19 -9.307 -10.008 4.654 1.00 51.21 H new ATOM 0 HH12 ARG A 19 -9.994 -9.533 6.211 1.00 51.21 H new ATOM 0 HH21 ARG A 19 -7.221 -10.645 8.082 1.00 24.32 H new ATOM 0 HH22 ARG A 19 -8.818 -9.892 8.143 1.00 24.32 H new ATOM 289 N GLY A 20 -2.610 -12.854 1.357 1.00 52.34 N ATOM 290 CA GLY A 20 -2.132 -14.210 1.158 1.00 42.30 C ATOM 291 C GLY A 20 -0.835 -14.259 0.373 1.00 24.15 C ATOM 292 O GLY A 20 -0.628 -15.156 -0.441 1.00 53.13 O ATOM 0 H GLY A 20 -2.404 -12.210 0.593 1.00 52.34 H new ATOM 0 HA2 GLY A 20 -1.984 -14.686 2.128 1.00 42.30 H new ATOM 0 HA3 GLY A 20 -2.893 -14.787 0.632 1.00 42.30 H new ATOM 296 N ASN A 21 0.040 -13.288 0.619 1.00 33.23 N ATOM 297 CA ASN A 21 1.323 -13.223 -0.072 1.00 10.41 C ATOM 298 C ASN A 21 2.472 -13.128 0.924 1.00 63.40 C ATOM 299 O ASN A 21 2.361 -12.510 1.984 1.00 71.04 O ATOM 300 CB ASN A 21 1.354 -12.023 -1.020 1.00 50.40 C ATOM 301 CG ASN A 21 0.288 -10.996 -0.689 1.00 5.04 C ATOM 302 OD1 ASN A 21 0.446 -10.197 0.234 1.00 62.22 O ATOM 303 ND2 ASN A 21 -0.806 -11.014 -1.442 1.00 4.34 N ATOM 0 H ASN A 21 -0.116 -12.537 1.291 1.00 33.23 H new ATOM 0 HA ASN A 21 1.443 -14.138 -0.651 1.00 10.41 H new ATOM 0 HB2 ASN A 21 2.336 -11.552 -0.973 1.00 50.40 H new ATOM 0 HB3 ASN A 21 1.215 -12.369 -2.044 1.00 50.40 H new ATOM 0 HD21 ASN A 21 -1.558 -10.348 -1.265 1.00 4.34 H new ATOM 0 HD22 ASN A 21 -0.894 -11.694 -2.197 1.00 4.34 H new ATOM 309 N PRO A 22 3.609 -13.754 0.579 1.00 12.23 N ATOM 310 CA PRO A 22 4.802 -13.754 1.429 1.00 71.21 C ATOM 311 C PRO A 22 5.465 -12.382 1.499 1.00 74.24 C ATOM 312 O PRO A 22 6.307 -12.131 2.362 1.00 43.02 O ATOM 313 CB PRO A 22 5.728 -14.761 0.741 1.00 73.41 C ATOM 314 CG PRO A 22 5.295 -14.759 -0.684 1.00 34.11 C ATOM 315 CD PRO A 22 3.813 -14.509 -0.668 1.00 12.32 C ATOM 0 HA PRO A 22 4.566 -14.008 2.462 1.00 71.21 H new ATOM 0 HB2 PRO A 22 6.773 -14.468 0.838 1.00 73.41 H new ATOM 0 HB3 PRO A 22 5.633 -15.753 1.183 1.00 73.41 H new ATOM 0 HG2 PRO A 22 5.815 -13.985 -1.248 1.00 34.11 H new ATOM 0 HG3 PRO A 22 5.525 -15.711 -1.163 1.00 34.11 H new ATOM 0 HD2 PRO A 22 3.492 -13.939 -1.540 1.00 12.32 H new ATOM 0 HD3 PRO A 22 3.248 -15.441 -0.671 1.00 12.32 H new ATOM 320 N CYS A 23 5.081 -11.498 0.584 1.00 1.44 N ATOM 321 CA CYS A 23 5.637 -10.151 0.540 1.00 13.22 C ATOM 322 C CYS A 23 5.392 -9.419 1.857 1.00 72.33 C ATOM 323 O CYS A 23 4.894 -10.003 2.821 1.00 44.11 O ATOM 324 CB CYS A 23 5.024 -9.360 -0.616 1.00 74.35 C ATOM 325 SG CYS A 23 3.295 -8.858 -0.339 1.00 50.51 S ATOM 0 H CYS A 23 4.386 -11.691 -0.138 1.00 1.44 H new ATOM 0 HA CYS A 23 6.713 -10.234 0.384 1.00 13.22 H new ATOM 0 HB2 CYS A 23 5.626 -8.469 -0.792 1.00 74.35 H new ATOM 0 HB3 CYS A 23 5.075 -9.963 -1.522 1.00 74.35 H new ATOM 329 N LEU A 24 5.747 -8.140 1.891 1.00 42.33 N ATOM 330 CA LEU A 24 5.565 -7.325 3.087 1.00 52.21 C ATOM 331 C LEU A 24 4.282 -6.504 3.000 1.00 62.44 C ATOM 332 O LEU A 24 3.625 -6.472 1.959 1.00 31.14 O ATOM 333 CB LEU A 24 6.766 -6.399 3.285 1.00 70.12 C ATOM 334 CG LEU A 24 7.087 -6.013 4.729 1.00 23.12 C ATOM 335 CD1 LEU A 24 8.403 -6.635 5.167 1.00 31.45 C ATOM 336 CD2 LEU A 24 7.133 -4.499 4.879 1.00 62.03 C ATOM 0 H LEU A 24 6.163 -7.644 1.103 1.00 42.33 H new ATOM 0 HA LEU A 24 5.486 -7.995 3.943 1.00 52.21 H new ATOM 0 HB2 LEU A 24 7.645 -6.880 2.855 1.00 70.12 H new ATOM 0 HB3 LEU A 24 6.592 -5.486 2.716 1.00 70.12 H new ATOM 0 HG LEU A 24 6.296 -6.397 5.373 1.00 23.12 H new ATOM 0 HD11 LEU A 24 8.615 -6.349 6.197 1.00 31.45 H new ATOM 0 HD12 LEU A 24 8.333 -7.721 5.098 1.00 31.45 H new ATOM 0 HD13 LEU A 24 9.206 -6.282 4.520 1.00 31.45 H new ATOM 0 HD21 LEU A 24 7.363 -4.243 5.913 1.00 62.03 H new ATOM 0 HD22 LEU A 24 7.904 -4.092 4.224 1.00 62.03 H new ATOM 0 HD23 LEU A 24 6.166 -4.077 4.607 1.00 62.03 H new ATOM 347 N ARG A 25 3.935 -5.840 4.096 1.00 23.34 N ATOM 348 CA ARG A 25 2.732 -5.018 4.143 1.00 35.12 C ATOM 349 C ARG A 25 3.084 -3.555 4.400 1.00 13.32 C ATOM 350 O ARG A 25 4.160 -3.245 4.912 1.00 63.34 O ATOM 351 CB ARG A 25 1.784 -5.524 5.231 1.00 10.44 C ATOM 352 CG ARG A 25 2.318 -5.335 6.642 1.00 73.42 C ATOM 353 CD ARG A 25 3.248 -6.470 7.042 1.00 11.30 C ATOM 354 NE ARG A 25 2.702 -7.264 8.139 1.00 12.44 N ATOM 355 CZ ARG A 25 3.436 -8.058 8.911 1.00 64.25 C ATOM 356 NH1 ARG A 25 4.742 -8.163 8.703 1.00 30.41 N ATOM 357 NH2 ARG A 25 2.866 -8.748 9.889 1.00 32.33 N ATOM 0 H ARG A 25 4.470 -5.855 4.964 1.00 23.34 H new ATOM 0 HA ARG A 25 2.235 -5.091 3.176 1.00 35.12 H new ATOM 0 HB2 ARG A 25 0.830 -5.004 5.140 1.00 10.44 H new ATOM 0 HB3 ARG A 25 1.587 -6.583 5.065 1.00 10.44 H new ATOM 0 HG2 ARG A 25 2.851 -4.386 6.707 1.00 73.42 H new ATOM 0 HG3 ARG A 25 1.485 -5.281 7.343 1.00 73.42 H new ATOM 0 HD2 ARG A 25 3.425 -7.115 6.181 1.00 11.30 H new ATOM 0 HD3 ARG A 25 4.214 -6.060 7.337 1.00 11.30 H new ATOM 0 HE ARG A 25 1.700 -7.206 8.323 1.00 12.44 H new ATOM 0 HH11 ARG A 25 5.183 -7.634 7.950 1.00 30.41 H new ATOM 0 HH12 ARG A 25 5.305 -8.773 9.296 1.00 30.41 H new ATOM 0 HH21 ARG A 25 1.862 -8.670 10.050 1.00 32.33 H new ATOM 0 HH22 ARG A 25 3.432 -9.357 10.480 1.00 32.33 H new ATOM 368 N LEU A 26 2.170 -2.660 4.042 1.00 14.13 N ATOM 369 CA LEU A 26 2.382 -1.231 4.234 1.00 51.02 C ATOM 370 C LEU A 26 1.205 -0.599 4.971 1.00 61.41 C ATOM 371 O LEU A 26 1.304 -0.274 6.154 1.00 34.54 O ATOM 372 CB LEU A 26 2.582 -0.540 2.883 1.00 14.02 C ATOM 373 CG LEU A 26 4.016 -0.504 2.352 1.00 14.25 C ATOM 374 CD1 LEU A 26 4.032 -0.695 0.845 1.00 5.42 C ATOM 375 CD2 LEU A 26 4.693 0.803 2.735 1.00 5.52 C ATOM 0 H LEU A 26 1.274 -2.900 3.617 1.00 14.13 H new ATOM 0 HA LEU A 26 3.279 -1.100 4.840 1.00 51.02 H new ATOM 0 HB2 LEU A 26 1.955 -1.041 2.145 1.00 14.02 H new ATOM 0 HB3 LEU A 26 2.221 0.485 2.965 1.00 14.02 H new ATOM 0 HG LEU A 26 4.572 -1.324 2.806 1.00 14.25 H new ATOM 0 HD11 LEU A 26 5.061 -0.666 0.486 1.00 5.42 H new ATOM 0 HD12 LEU A 26 3.587 -1.658 0.596 1.00 5.42 H new ATOM 0 HD13 LEU A 26 3.460 0.103 0.371 1.00 5.42 H new ATOM 0 HD21 LEU A 26 5.712 0.811 2.349 1.00 5.52 H new ATOM 0 HD22 LEU A 26 4.137 1.639 2.310 1.00 5.52 H new ATOM 0 HD23 LEU A 26 4.715 0.897 3.821 1.00 5.52 H new ATOM 386 N ARG A 27 0.092 -0.430 4.265 1.00 44.34 N ATOM 387 CA ARG A 27 -1.104 0.162 4.853 1.00 2.14 C ATOM 388 C ARG A 27 -2.348 -0.220 4.056 1.00 23.31 C ATOM 389 O ARG A 27 -2.265 -0.952 3.071 1.00 43.22 O ATOM 390 CB ARG A 27 -0.969 1.685 4.910 1.00 31.13 C ATOM 391 CG ARG A 27 -0.241 2.185 6.148 1.00 50.40 C ATOM 392 CD ARG A 27 1.185 2.601 5.824 1.00 51.11 C ATOM 393 NE ARG A 27 2.045 2.574 7.004 1.00 40.23 N ATOM 394 CZ ARG A 27 3.331 2.906 6.985 1.00 55.44 C ATOM 395 NH1 ARG A 27 3.903 3.287 5.851 1.00 4.23 N ATOM 396 NH2 ARG A 27 4.047 2.855 8.100 1.00 24.24 N ATOM 0 H ARG A 27 -0.007 -0.695 3.285 1.00 44.34 H new ATOM 0 HA ARG A 27 -1.210 -0.225 5.866 1.00 2.14 H new ATOM 0 HB2 ARG A 27 -0.437 2.028 4.023 1.00 31.13 H new ATOM 0 HB3 ARG A 27 -1.963 2.131 4.878 1.00 31.13 H new ATOM 0 HG2 ARG A 27 -0.781 3.032 6.572 1.00 50.40 H new ATOM 0 HG3 ARG A 27 -0.230 1.402 6.906 1.00 50.40 H new ATOM 0 HD2 ARG A 27 1.593 1.935 5.063 1.00 51.11 H new ATOM 0 HD3 ARG A 27 1.182 3.605 5.401 1.00 51.11 H new ATOM 0 HE ARG A 27 1.635 2.284 7.892 1.00 40.23 H new ATOM 0 HH11 ARG A 27 3.355 3.326 4.991 1.00 4.23 H new ATOM 0 HH12 ARG A 27 4.891 3.542 5.838 1.00 4.23 H new ATOM 0 HH21 ARG A 27 3.610 2.561 8.973 1.00 24.24 H new ATOM 0 HH22 ARG A 27 5.034 3.110 8.084 1.00 24.24 H new ATOM 407 N GLY A 28 -3.499 0.280 4.492 1.00 12.54 N ATOM 408 CA GLY A 28 -4.744 -0.021 3.808 1.00 21.22 C ATOM 409 C GLY A 28 -5.105 1.027 2.774 1.00 34.50 C ATOM 410 O GLY A 28 -6.247 1.092 2.320 1.00 20.33 O ATOM 0 H GLY A 28 -3.593 0.888 5.306 1.00 12.54 H new ATOM 0 HA2 GLY A 28 -4.662 -0.993 3.322 1.00 21.22 H new ATOM 0 HA3 GLY A 28 -5.548 -0.097 4.540 1.00 21.22 H new ATOM 414 N ALA A 29 -4.129 1.849 2.401 1.00 13.30 N ATOM 415 CA ALA A 29 -4.350 2.897 1.413 1.00 53.30 C ATOM 416 C ALA A 29 -4.843 2.314 0.094 1.00 14.41 C ATOM 417 O ALA A 29 -5.440 3.015 -0.722 1.00 54.14 O ATOM 418 CB ALA A 29 -3.072 3.693 1.196 1.00 21.50 C ATOM 0 H ALA A 29 -3.178 1.809 2.768 1.00 13.30 H new ATOM 0 HA ALA A 29 -5.122 3.565 1.794 1.00 53.30 H new ATOM 0 HB1 ALA A 29 -3.250 4.473 0.456 1.00 21.50 H new ATOM 0 HB2 ALA A 29 -2.763 4.149 2.137 1.00 21.50 H new ATOM 0 HB3 ALA A 29 -2.285 3.028 0.840 1.00 21.50 H new ATOM 424 N CYS A 30 -4.589 1.025 -0.110 1.00 14.23 N ATOM 425 CA CYS A 30 -5.006 0.346 -1.330 1.00 64.32 C ATOM 426 C CYS A 30 -6.524 0.195 -1.378 1.00 32.31 C ATOM 427 O CYS A 30 -7.218 0.325 -0.368 1.00 63.33 O ATOM 428 CB CYS A 30 -4.342 -1.029 -1.427 1.00 3.21 C ATOM 429 SG CYS A 30 -2.749 -1.025 -2.309 1.00 40.44 S ATOM 0 H CYS A 30 -4.096 0.430 0.555 1.00 14.23 H new ATOM 0 HA CYS A 30 -4.692 0.954 -2.179 1.00 64.32 H new ATOM 0 HB2 CYS A 30 -4.187 -1.417 -0.420 1.00 3.21 H new ATOM 0 HB3 CYS A 30 -5.023 -1.715 -1.932 1.00 3.21 H new ATOM 433 N PRO A 31 -7.054 -0.090 -2.577 1.00 23.11 N ATOM 434 CA PRO A 31 -8.494 -0.266 -2.785 1.00 23.42 C ATOM 435 C PRO A 31 -9.019 -1.545 -2.141 1.00 41.55 C ATOM 436 O PRO A 31 -8.269 -2.496 -1.924 1.00 72.21 O ATOM 437 CB PRO A 31 -8.627 -0.340 -4.308 1.00 64.54 C ATOM 438 CG PRO A 31 -7.298 -0.825 -4.780 1.00 1.51 C ATOM 439 CD PRO A 31 -6.286 -0.259 -3.822 1.00 14.32 C ATOM 0 HA PRO A 31 -9.073 0.539 -2.333 1.00 23.42 H new ATOM 0 HB2 PRO A 31 -9.425 -1.021 -4.603 1.00 64.54 H new ATOM 0 HB3 PRO A 31 -8.867 0.635 -4.733 1.00 64.54 H new ATOM 0 HG2 PRO A 31 -7.261 -1.914 -4.788 1.00 1.51 H new ATOM 0 HG3 PRO A 31 -7.100 -0.491 -5.799 1.00 1.51 H new ATOM 0 HD2 PRO A 31 -5.441 -0.934 -3.685 1.00 14.32 H new ATOM 0 HD3 PRO A 31 -5.882 0.689 -4.177 1.00 14.32 H new ATOM 444 N ARG A 32 -10.313 -1.560 -1.838 1.00 54.22 N ATOM 445 CA ARG A 32 -10.939 -2.721 -1.219 1.00 33.02 C ATOM 446 C ARG A 32 -10.585 -3.999 -1.975 1.00 65.01 C ATOM 447 O ARG A 32 -10.347 -3.971 -3.182 1.00 12.50 O ATOM 448 CB ARG A 32 -12.458 -2.547 -1.175 1.00 33.44 C ATOM 449 CG ARG A 32 -13.072 -2.215 -2.525 1.00 25.31 C ATOM 450 CD ARG A 32 -13.399 -0.735 -2.639 1.00 42.45 C ATOM 451 NE ARG A 32 -14.598 -0.499 -3.439 1.00 43.52 N ATOM 452 CZ ARG A 32 -15.004 0.709 -3.817 1.00 32.44 C ATOM 453 NH1 ARG A 32 -14.311 1.784 -3.468 1.00 21.34 N ATOM 454 NH2 ARG A 32 -16.105 0.843 -4.543 1.00 54.12 N ATOM 0 H ARG A 32 -10.948 -0.781 -2.011 1.00 54.22 H new ATOM 0 HA ARG A 32 -10.560 -2.805 -0.200 1.00 33.02 H new ATOM 0 HB2 ARG A 32 -12.909 -3.464 -0.796 1.00 33.44 H new ATOM 0 HB3 ARG A 32 -12.704 -1.754 -0.468 1.00 33.44 H new ATOM 0 HG2 ARG A 32 -12.382 -2.498 -3.320 1.00 25.31 H new ATOM 0 HG3 ARG A 32 -13.980 -2.801 -2.667 1.00 25.31 H new ATOM 0 HD2 ARG A 32 -13.540 -0.317 -1.642 1.00 42.45 H new ATOM 0 HD3 ARG A 32 -12.555 -0.211 -3.088 1.00 42.45 H new ATOM 0 HE ARG A 32 -15.154 -1.305 -3.723 1.00 43.52 H new ATOM 0 HH11 ARG A 32 -13.464 1.685 -2.908 1.00 21.34 H new ATOM 0 HH12 ARG A 32 -14.625 2.710 -3.759 1.00 21.34 H new ATOM 0 HH21 ARG A 32 -16.642 0.019 -4.812 1.00 54.12 H new ATOM 0 HH22 ARG A 32 -16.415 1.771 -4.832 1.00 54.12 H new ATOM 465 N GLY A 33 -10.549 -5.117 -1.257 1.00 62.11 N ATOM 466 CA GLY A 33 -10.222 -6.387 -1.876 1.00 73.12 C ATOM 467 C GLY A 33 -8.742 -6.705 -1.801 1.00 45.01 C ATOM 468 O GLY A 33 -8.345 -7.867 -1.880 1.00 71.55 O ATOM 0 H GLY A 33 -10.741 -5.165 -0.256 1.00 62.11 H new ATOM 0 HA2 GLY A 33 -10.786 -7.182 -1.388 1.00 73.12 H new ATOM 0 HA3 GLY A 33 -10.534 -6.370 -2.920 1.00 73.12 H new ATOM 472 N SER A 34 -7.922 -5.668 -1.651 1.00 33.14 N ATOM 473 CA SER A 34 -6.478 -5.842 -1.573 1.00 22.35 C ATOM 474 C SER A 34 -5.861 -4.830 -0.612 1.00 21.42 C ATOM 475 O SER A 34 -6.536 -3.916 -0.137 1.00 74.20 O ATOM 476 CB SER A 34 -5.848 -5.695 -2.958 1.00 35.42 C ATOM 477 OG SER A 34 -6.537 -4.727 -3.732 1.00 31.23 O ATOM 0 H SER A 34 -8.235 -4.700 -1.581 1.00 33.14 H new ATOM 0 HA SER A 34 -6.278 -6.845 -1.197 1.00 22.35 H new ATOM 0 HB2 SER A 34 -4.802 -5.406 -2.856 1.00 35.42 H new ATOM 0 HB3 SER A 34 -5.865 -6.656 -3.473 1.00 35.42 H new ATOM 0 HG SER A 34 -6.114 -4.651 -4.613 1.00 31.23 H new ATOM 482 N ARG A 35 -4.573 -5.000 -0.327 1.00 72.24 N ATOM 483 CA ARG A 35 -3.864 -4.103 0.577 1.00 34.42 C ATOM 484 C ARG A 35 -2.477 -3.772 0.038 1.00 22.21 C ATOM 485 O ARG A 35 -1.910 -4.527 -0.753 1.00 20.41 O ATOM 486 CB ARG A 35 -3.746 -4.734 1.966 1.00 52.54 C ATOM 487 CG ARG A 35 -3.069 -6.094 1.960 1.00 0.05 C ATOM 488 CD ARG A 35 -4.086 -7.224 1.915 1.00 51.24 C ATOM 489 NE ARG A 35 -5.030 -7.155 3.028 1.00 53.34 N ATOM 490 CZ ARG A 35 -6.231 -7.722 3.008 1.00 13.21 C ATOM 491 NH1 ARG A 35 -6.632 -8.397 1.939 1.00 32.54 N ATOM 492 NH2 ARG A 35 -7.034 -7.616 4.060 1.00 73.40 N ATOM 0 H ARG A 35 -4.000 -5.752 -0.710 1.00 72.24 H new ATOM 0 HA ARG A 35 -4.435 -3.178 0.652 1.00 34.42 H new ATOM 0 HB2 ARG A 35 -3.186 -4.061 2.615 1.00 52.54 H new ATOM 0 HB3 ARG A 35 -4.743 -4.835 2.396 1.00 52.54 H new ATOM 0 HG2 ARG A 35 -2.405 -6.167 1.099 1.00 0.05 H new ATOM 0 HG3 ARG A 35 -2.449 -6.197 2.851 1.00 0.05 H new ATOM 0 HD2 ARG A 35 -4.633 -7.183 0.973 1.00 51.24 H new ATOM 0 HD3 ARG A 35 -3.566 -8.181 1.940 1.00 51.24 H new ATOM 0 HE ARG A 35 -4.752 -6.644 3.866 1.00 53.34 H new ATOM 0 HH11 ARG A 35 -6.018 -8.482 1.129 1.00 32.54 H new ATOM 0 HH12 ARG A 35 -7.555 -8.831 1.927 1.00 32.54 H new ATOM 0 HH21 ARG A 35 -6.729 -7.099 4.884 1.00 73.40 H new ATOM 0 HH22 ARG A 35 -7.956 -8.052 4.044 1.00 73.40 H new ATOM 503 N CYS A 36 -1.935 -2.638 0.470 1.00 71.34 N ATOM 504 CA CYS A 36 -0.613 -2.204 0.029 1.00 14.15 C ATOM 505 C CYS A 36 0.474 -3.111 0.601 1.00 55.13 C ATOM 506 O CYS A 36 0.653 -3.194 1.816 1.00 3.21 O ATOM 507 CB CYS A 36 -0.361 -0.757 0.454 1.00 34.45 C ATOM 508 SG CYS A 36 0.659 0.195 -0.717 1.00 14.32 S ATOM 0 H CYS A 36 -2.390 -2.002 1.125 1.00 71.34 H new ATOM 0 HA CYS A 36 -0.580 -2.267 -1.059 1.00 14.15 H new ATOM 0 HB2 CYS A 36 -1.320 -0.253 0.577 1.00 34.45 H new ATOM 0 HB3 CYS A 36 0.127 -0.756 1.429 1.00 34.45 H new ATOM 512 N CYS A 37 1.198 -3.788 -0.284 1.00 52.44 N ATOM 513 CA CYS A 37 2.267 -4.688 0.129 1.00 11.04 C ATOM 514 C CYS A 37 3.606 -4.246 -0.454 1.00 42.40 C ATOM 515 O CYS A 37 3.696 -3.894 -1.631 1.00 4.33 O ATOM 516 CB CYS A 37 1.955 -6.120 -0.310 1.00 33.22 C ATOM 517 SG CYS A 37 3.310 -6.931 -1.218 1.00 51.11 S ATOM 0 H CYS A 37 1.063 -3.730 -1.293 1.00 52.44 H new ATOM 0 HA CYS A 37 2.335 -4.655 1.216 1.00 11.04 H new ATOM 0 HB2 CYS A 37 1.715 -6.715 0.571 1.00 33.22 H new ATOM 0 HB3 CYS A 37 1.065 -6.110 -0.939 1.00 33.22 H new ATOM 521 N MET A 38 4.642 -4.268 0.376 1.00 64.02 N ATOM 522 CA MET A 38 5.977 -3.870 -0.057 1.00 34.13 C ATOM 523 C MET A 38 6.658 -5.000 -0.822 1.00 62.13 C ATOM 524 O MET A 38 6.628 -6.163 -0.420 1.00 32.01 O ATOM 525 CB MET A 38 6.831 -3.469 1.148 1.00 41.11 C ATOM 526 CG MET A 38 7.236 -2.004 1.144 1.00 70.53 C ATOM 527 SD MET A 38 8.943 -1.759 0.617 1.00 70.13 S ATOM 528 CE MET A 38 9.824 -2.661 1.890 1.00 33.24 C ATOM 0 H MET A 38 4.584 -4.557 1.352 1.00 64.02 H new ATOM 0 HA MET A 38 5.875 -3.012 -0.722 1.00 34.13 H new ATOM 0 HB2 MET A 38 6.278 -3.682 2.062 1.00 41.11 H new ATOM 0 HB3 MET A 38 7.729 -4.086 1.168 1.00 41.11 H new ATOM 0 HG2 MET A 38 6.572 -1.449 0.482 1.00 70.53 H new ATOM 0 HG3 MET A 38 7.106 -1.592 2.145 1.00 70.53 H new ATOM 0 HE1 MET A 38 10.781 -2.176 2.084 1.00 33.24 H new ATOM 0 HE2 MET A 38 9.231 -2.672 2.805 1.00 33.24 H new ATOM 0 HE3 MET A 38 9.997 -3.684 1.557 1.00 33.24 H new ATOM 536 N PRO A 39 7.289 -4.653 -1.955 1.00 23.34 N ATOM 537 CA PRO A 39 7.990 -5.625 -2.800 1.00 60.42 C ATOM 538 C PRO A 39 9.258 -6.157 -2.143 1.00 30.45 C ATOM 539 O PRO A 39 9.609 -5.757 -1.032 1.00 11.05 O ATOM 540 CB PRO A 39 8.336 -4.818 -4.055 1.00 63.22 C ATOM 541 CG PRO A 39 8.391 -3.402 -3.591 1.00 13.15 C ATOM 542 CD PRO A 39 7.367 -3.286 -2.496 1.00 52.34 C ATOM 0 HA PRO A 39 7.381 -6.507 -2.997 1.00 60.42 H new ATOM 0 HB2 PRO A 39 9.290 -5.133 -4.478 1.00 63.22 H new ATOM 0 HB3 PRO A 39 7.583 -4.951 -4.832 1.00 63.22 H new ATOM 0 HG2 PRO A 39 9.386 -3.150 -3.224 1.00 13.15 H new ATOM 0 HG3 PRO A 39 8.169 -2.715 -4.407 1.00 13.15 H new ATOM 0 HD2 PRO A 39 7.673 -2.569 -1.734 1.00 52.34 H new ATOM 0 HD3 PRO A 39 6.404 -2.951 -2.881 1.00 52.34 H new