USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 16 THR OG1 : rot 180:sc= 0.308 USER MOD Set 1.2: A 18 SER OG : rot 111:sc= 0.997 USER MOD Set 1.3: A 23 THR OG1 : rot 74:sc= -0.769 USER MOD Single : A 1 CYS N :NH3+ -160:sc= 0 (180deg=-0.161) USER MOD Single : A 4 THR OG1 : rot 33:sc= 0.239 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.563 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 12 THR OG1 : rot 76:sc= 0.0338 USER MOD Single : A 25 ASN : amide:sc= -1.55! C(o=-1.6!,f=-0.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.656 -2.746 -2.557 1.00 0.00 N ATOM 2 CA CYS A 1 3.573 -3.551 -2.018 1.00 0.00 C ATOM 3 C CYS A 1 2.915 -4.306 -3.174 1.00 0.00 C ATOM 4 O CYS A 1 2.888 -5.536 -3.181 1.00 0.00 O ATOM 5 CB CYS A 1 2.564 -2.698 -1.246 1.00 0.00 C ATOM 6 SG CYS A 1 3.175 -2.044 0.350 1.00 0.00 S ATOM 0 H3 CYS A 1 5.318 -2.499 -1.794 1.00 0.00 H new ATOM 0 HA CYS A 1 3.971 -4.266 -1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.262 -1.860 -1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.671 -3.295 -1.060 1.00 0.00 H new ATOM 11 N GLY A 2 2.400 -3.539 -4.124 1.00 0.00 N ATOM 12 CA GLY A 2 1.744 -4.121 -5.282 1.00 0.00 C ATOM 13 C GLY A 2 0.222 -4.078 -5.129 1.00 0.00 C ATOM 14 O GLY A 2 -0.505 -4.075 -6.121 1.00 0.00 O ATOM 0 H GLY A 2 2.424 -2.519 -4.115 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.038 -3.580 -6.181 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.071 -5.153 -5.410 1.00 0.00 H new ATOM 18 N GLU A 3 -0.214 -4.046 -3.879 1.00 0.00 N ATOM 19 CA GLU A 3 -1.636 -4.004 -3.583 1.00 0.00 C ATOM 20 C GLU A 3 -2.177 -2.586 -3.778 1.00 0.00 C ATOM 21 O GLU A 3 -1.449 -1.610 -3.601 1.00 0.00 O ATOM 22 CB GLU A 3 -1.917 -4.508 -2.166 1.00 0.00 C ATOM 23 CG GLU A 3 -3.343 -4.160 -1.733 1.00 0.00 C ATOM 24 CD GLU A 3 -3.820 -5.094 -0.619 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.990 -5.914 -0.171 1.00 0.00 O ATOM 26 OE2 GLU A 3 -5.005 -4.967 -0.241 1.00 0.00 O ATOM 0 H GLU A 3 0.392 -4.048 -3.059 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.151 -4.667 -4.278 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.774 -5.588 -2.125 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.204 -4.066 -1.471 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.380 -3.127 -1.387 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.015 -4.235 -2.588 1.00 0.00 H new ATOM 33 N THR A 4 -3.450 -2.516 -4.139 1.00 0.00 N ATOM 34 CA THR A 4 -4.096 -1.234 -4.359 1.00 0.00 C ATOM 35 C THR A 4 -5.121 -0.957 -3.258 1.00 0.00 C ATOM 36 O THR A 4 -5.949 -1.811 -2.946 1.00 0.00 O ATOM 37 CB THR A 4 -4.702 -1.245 -5.764 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.595 -2.355 -5.749 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.677 -1.606 -6.841 1.00 0.00 C ATOM 0 H THR A 4 -4.051 -3.327 -4.285 1.00 0.00 H new ATOM 0 HA THR A 4 -3.378 -0.415 -4.305 1.00 0.00 H new ATOM 0 HB THR A 4 -5.129 -0.266 -5.982 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.972 -2.460 -4.850 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.159 -1.599 -7.819 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.867 -0.877 -6.831 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.274 -2.599 -6.642 1.00 0.00 H new ATOM 47 N CYS A 5 -5.032 0.241 -2.698 1.00 0.00 N ATOM 48 CA CYS A 5 -5.941 0.641 -1.638 1.00 0.00 C ATOM 49 C CYS A 5 -7.048 1.500 -2.253 1.00 0.00 C ATOM 50 O CYS A 5 -7.320 2.601 -1.777 1.00 0.00 O ATOM 51 CB CYS A 5 -5.209 1.374 -0.512 1.00 0.00 C ATOM 52 SG CYS A 5 -4.725 3.095 -0.903 1.00 0.00 S ATOM 0 H CYS A 5 -4.344 0.947 -2.959 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.382 -0.244 -1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.847 1.383 0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.313 0.810 -0.252 1.00 0.00 H new ATOM 57 N VAL A 6 -7.655 0.964 -3.301 1.00 0.00 N ATOM 58 CA VAL A 6 -8.726 1.668 -3.986 1.00 0.00 C ATOM 59 C VAL A 6 -9.862 1.946 -2.999 1.00 0.00 C ATOM 60 O VAL A 6 -10.640 2.878 -3.189 1.00 0.00 O ATOM 61 CB VAL A 6 -9.180 0.868 -5.209 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.578 1.298 -5.657 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.173 0.999 -6.354 1.00 0.00 C ATOM 0 H VAL A 6 -7.426 0.051 -3.693 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.374 2.631 -4.356 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.228 -0.183 -4.923 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.877 0.714 -6.528 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.287 1.130 -4.847 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.567 2.357 -5.916 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.519 0.421 -7.211 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.079 2.047 -6.637 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.203 0.622 -6.030 1.00 0.00 H new ATOM 73 N GLY A 7 -9.919 1.119 -1.965 1.00 0.00 N ATOM 74 CA GLY A 7 -10.946 1.263 -0.948 1.00 0.00 C ATOM 75 C GLY A 7 -10.538 2.301 0.099 1.00 0.00 C ATOM 76 O GLY A 7 -11.391 2.975 0.676 1.00 0.00 O ATOM 0 H GLY A 7 -9.270 0.347 -1.810 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.885 1.561 -1.414 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.121 0.302 -0.464 1.00 0.00 H new ATOM 80 N GLY A 8 -9.216 2.349 0.345 1.00 0.00 N ATOM 81 CA GLY A 8 -8.692 3.325 1.285 1.00 0.00 C ATOM 82 C GLY A 8 -7.851 2.646 2.368 1.00 0.00 C ATOM 83 O GLY A 8 -7.540 3.255 3.391 1.00 0.00 O ATOM 0 H GLY A 8 -8.520 1.740 -0.084 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.084 4.057 0.753 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.516 3.869 1.747 1.00 0.00 H new ATOM 87 N THR A 9 -7.506 1.394 2.107 1.00 0.00 N ATOM 88 CA THR A 9 -6.707 0.626 3.047 1.00 0.00 C ATOM 89 C THR A 9 -5.850 -0.400 2.303 1.00 0.00 C ATOM 90 O THR A 9 -6.075 -0.665 1.123 1.00 0.00 O ATOM 91 CB THR A 9 -7.655 -0.002 4.070 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.930 -1.121 4.574 1.00 0.00 O ATOM 93 CG2 THR A 9 -8.893 -0.622 3.419 1.00 0.00 C ATOM 0 H THR A 9 -7.765 0.892 1.258 1.00 0.00 H new ATOM 0 HA THR A 9 -6.004 1.264 3.583 1.00 0.00 H new ATOM 0 HB THR A 9 -7.965 0.756 4.790 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.471 -1.586 5.246 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.532 -1.053 4.190 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.445 0.148 2.880 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.586 -1.403 2.723 1.00 0.00 H new ATOM 101 N CYS A 10 -4.884 -0.951 3.025 1.00 0.00 N ATOM 102 CA CYS A 10 -3.992 -1.942 2.448 1.00 0.00 C ATOM 103 C CYS A 10 -4.076 -3.214 3.294 1.00 0.00 C ATOM 104 O CYS A 10 -4.223 -3.145 4.513 1.00 0.00 O ATOM 105 CB CYS A 10 -2.557 -1.420 2.345 1.00 0.00 C ATOM 106 SG CYS A 10 -2.341 0.018 1.234 1.00 0.00 S ATOM 0 H CYS A 10 -4.700 -0.730 4.004 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.303 -2.164 1.427 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.213 -1.146 3.342 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.915 -2.229 1.997 1.00 0.00 H new ATOM 111 N ASN A 11 -3.981 -4.347 2.613 1.00 0.00 N ATOM 112 CA ASN A 11 -4.045 -5.632 3.286 1.00 0.00 C ATOM 113 C ASN A 11 -2.630 -6.076 3.665 1.00 0.00 C ATOM 114 O ASN A 11 -2.400 -6.546 4.778 1.00 0.00 O ATOM 115 CB ASN A 11 -4.648 -6.702 2.374 1.00 0.00 C ATOM 116 CG ASN A 11 -5.348 -7.790 3.192 1.00 0.00 C ATOM 117 OD1 ASN A 11 -4.985 -8.086 4.319 1.00 0.00 O ATOM 118 ND2 ASN A 11 -6.369 -8.366 2.564 1.00 0.00 N ATOM 0 H ASN A 11 -3.860 -4.401 1.602 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.671 -5.518 4.171 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.361 -6.242 1.689 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.863 -7.149 1.764 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.901 -9.104 3.026 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.620 -8.070 1.621 1.00 0.00 H new ATOM 125 N THR A 12 -1.719 -5.912 2.717 1.00 0.00 N ATOM 126 CA THR A 12 -0.334 -6.290 2.937 1.00 0.00 C ATOM 127 C THR A 12 0.238 -5.541 4.142 1.00 0.00 C ATOM 128 O THR A 12 -0.078 -4.372 4.359 1.00 0.00 O ATOM 129 CB THR A 12 0.438 -6.033 1.641 1.00 0.00 C ATOM 130 OG1 THR A 12 -0.052 -7.026 0.743 1.00 0.00 O ATOM 131 CG2 THR A 12 1.928 -6.354 1.773 1.00 0.00 C ATOM 0 H THR A 12 -1.913 -5.522 1.795 1.00 0.00 H new ATOM 0 HA THR A 12 -0.247 -7.349 3.180 1.00 0.00 H new ATOM 0 HB THR A 12 0.316 -4.991 1.347 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.940 -6.766 0.421 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.429 -6.154 0.826 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.366 -5.732 2.553 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.052 -7.405 2.034 1.00 0.00 H new ATOM 139 N PRO A 13 1.086 -6.258 4.910 1.00 0.00 N ATOM 140 CA PRO A 13 1.508 -5.775 6.214 1.00 0.00 C ATOM 141 C PRO A 13 2.533 -4.647 6.074 1.00 0.00 C ATOM 142 O PRO A 13 3.493 -4.766 5.314 1.00 0.00 O ATOM 143 CB PRO A 13 2.062 -6.997 6.927 1.00 0.00 C ATOM 144 CG PRO A 13 2.371 -8.009 5.835 1.00 0.00 C ATOM 145 CD PRO A 13 1.470 -7.646 4.666 1.00 0.00 C ATOM 0 HA PRO A 13 0.690 -5.336 6.785 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.959 -6.746 7.493 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.338 -7.397 7.637 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.421 -7.965 5.547 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.177 -9.025 6.178 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.993 -7.751 3.716 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.597 -8.297 4.622 1.00 0.00 H new ATOM 153 N GLY A 14 2.295 -3.578 6.820 1.00 0.00 N ATOM 154 CA GLY A 14 3.185 -2.430 6.789 1.00 0.00 C ATOM 155 C GLY A 14 2.983 -1.613 5.511 1.00 0.00 C ATOM 156 O GLY A 14 3.753 -0.697 5.228 1.00 0.00 O ATOM 0 H GLY A 14 1.498 -3.483 7.450 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.002 -1.800 7.660 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.220 -2.766 6.850 1.00 0.00 H new ATOM 160 N CYS A 15 1.944 -1.975 4.774 1.00 0.00 N ATOM 161 CA CYS A 15 1.631 -1.287 3.533 1.00 0.00 C ATOM 162 C CYS A 15 0.621 -0.179 3.840 1.00 0.00 C ATOM 163 O CYS A 15 -0.434 -0.438 4.416 1.00 0.00 O ATOM 164 CB CYS A 15 1.111 -2.253 2.466 1.00 0.00 C ATOM 165 SG CYS A 15 2.371 -3.389 1.780 1.00 0.00 S ATOM 0 H CYS A 15 1.308 -2.736 5.012 1.00 0.00 H new ATOM 0 HA CYS A 15 2.538 -0.847 3.120 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.303 -2.846 2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.682 -1.673 1.649 1.00 0.00 H new ATOM 170 N THR A 16 0.981 1.032 3.441 1.00 0.00 N ATOM 171 CA THR A 16 0.120 2.181 3.666 1.00 0.00 C ATOM 172 C THR A 16 -0.762 2.434 2.442 1.00 0.00 C ATOM 173 O THR A 16 -0.415 2.039 1.330 1.00 0.00 O ATOM 174 CB THR A 16 1.008 3.372 4.033 1.00 0.00 C ATOM 175 OG1 THR A 16 2.149 3.227 3.192 1.00 0.00 O ATOM 176 CG2 THR A 16 1.574 3.266 5.451 1.00 0.00 C ATOM 0 H THR A 16 1.857 1.243 2.963 1.00 0.00 H new ATOM 0 HA THR A 16 -0.569 2.004 4.492 1.00 0.00 H new ATOM 0 HB THR A 16 0.435 4.294 3.939 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.777 3.960 3.363 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.197 4.136 5.660 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.754 3.226 6.168 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.175 2.361 5.536 1.00 0.00 H new ATOM 184 N CYS A 17 -1.885 3.092 2.688 1.00 0.00 N ATOM 185 CA CYS A 17 -2.819 3.403 1.619 1.00 0.00 C ATOM 186 C CYS A 17 -2.317 4.650 0.889 1.00 0.00 C ATOM 187 O CYS A 17 -2.650 5.772 1.268 1.00 0.00 O ATOM 188 CB CYS A 17 -4.243 3.587 2.149 1.00 0.00 C ATOM 189 SG CYS A 17 -5.488 4.004 0.874 1.00 0.00 S ATOM 0 H CYS A 17 -2.169 3.418 3.612 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.866 2.568 0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.550 2.669 2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.236 4.375 2.902 1.00 0.00 H new ATOM 194 N SER A 18 -1.523 4.412 -0.144 1.00 0.00 N ATOM 195 CA SER A 18 -1.071 5.491 -1.006 1.00 0.00 C ATOM 196 C SER A 18 -1.944 5.559 -2.261 1.00 0.00 C ATOM 197 O SER A 18 -1.464 5.322 -3.368 1.00 0.00 O ATOM 198 CB SER A 18 0.399 5.311 -1.390 1.00 0.00 C ATOM 199 OG SER A 18 1.275 5.937 -0.457 1.00 0.00 O ATOM 0 H SER A 18 -1.181 3.487 -0.404 1.00 0.00 H new ATOM 0 HA SER A 18 -1.162 6.428 -0.457 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.631 4.248 -1.448 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.568 5.729 -2.383 1.00 0.00 H new ATOM 0 HG SER A 18 1.764 5.251 0.044 1.00 0.00 H new ATOM 205 N TRP A 19 -3.210 5.883 -2.046 1.00 0.00 N ATOM 206 CA TRP A 19 -4.183 5.857 -3.125 1.00 0.00 C ATOM 207 C TRP A 19 -3.479 6.305 -4.407 1.00 0.00 C ATOM 208 O TRP A 19 -2.572 7.136 -4.364 1.00 0.00 O ATOM 209 CB TRP A 19 -5.404 6.714 -2.783 1.00 0.00 C ATOM 210 CG TRP A 19 -6.738 6.086 -3.191 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.514 5.260 -2.476 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.427 6.270 -4.446 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.647 4.899 -3.175 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.592 5.532 -4.411 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.076 7.033 -5.573 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.502 5.486 -5.475 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -7.995 6.976 -6.627 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.173 6.239 -6.608 1.00 0.00 C ATOM 0 H TRP A 19 -3.585 6.165 -1.140 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.568 4.848 -3.273 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.415 6.900 -1.709 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.305 7.682 -3.274 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.281 4.920 -1.478 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.389 4.281 -2.845 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.169 7.617 -5.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.408 4.901 -5.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.773 7.545 -7.518 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.832 6.247 -7.464 1.00 0.00 H new ATOM 229 N PRO A 20 -3.934 5.720 -5.547 1.00 0.00 N ATOM 230 CA PRO A 20 -4.881 4.619 -5.497 1.00 0.00 C ATOM 231 C PRO A 20 -4.192 3.323 -5.065 1.00 0.00 C ATOM 232 O PRO A 20 -4.857 2.344 -4.730 1.00 0.00 O ATOM 233 CB PRO A 20 -5.469 4.542 -6.896 1.00 0.00 C ATOM 234 CG PRO A 20 -4.500 5.291 -7.797 1.00 0.00 C ATOM 235 CD PRO A 20 -3.560 6.089 -6.909 1.00 0.00 C ATOM 0 HA PRO A 20 -5.667 4.773 -4.758 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.579 3.506 -7.217 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.461 4.993 -6.928 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.938 4.593 -8.417 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.041 5.953 -8.473 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.518 5.843 -7.114 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.673 7.160 -7.074 1.00 0.00 H new ATOM 243 N VAL A 21 -2.868 3.358 -5.087 1.00 0.00 N ATOM 244 CA VAL A 21 -2.083 2.159 -4.846 1.00 0.00 C ATOM 245 C VAL A 21 -1.585 2.163 -3.399 1.00 0.00 C ATOM 246 O VAL A 21 -1.847 3.103 -2.651 1.00 0.00 O ATOM 247 CB VAL A 21 -0.949 2.062 -5.868 1.00 0.00 C ATOM 248 CG1 VAL A 21 -1.458 1.508 -7.201 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.268 3.418 -6.063 1.00 0.00 C ATOM 0 H VAL A 21 -2.319 4.198 -5.268 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.697 1.268 -4.976 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.206 1.367 -5.478 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.632 1.449 -7.910 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.875 0.513 -7.046 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.230 2.167 -7.598 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.534 3.320 -6.794 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.998 4.144 -6.420 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.146 3.757 -5.113 1.00 0.00 H new ATOM 259 N CYS A 22 -0.876 1.100 -3.049 1.00 0.00 N ATOM 260 CA CYS A 22 -0.339 0.969 -1.705 1.00 0.00 C ATOM 261 C CYS A 22 1.152 1.313 -1.748 1.00 0.00 C ATOM 262 O CYS A 22 1.722 1.484 -2.824 1.00 0.00 O ATOM 263 CB CYS A 22 -0.586 -0.427 -1.130 1.00 0.00 C ATOM 264 SG CYS A 22 -2.331 -0.786 -0.711 1.00 0.00 S ATOM 0 H CYS A 22 -0.661 0.322 -3.672 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.852 1.661 -1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.240 -1.168 -1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.021 -0.548 -0.233 1.00 0.00 H new ATOM 269 N THR A 23 1.740 1.403 -0.564 1.00 0.00 N ATOM 270 CA THR A 23 3.153 1.723 -0.452 1.00 0.00 C ATOM 271 C THR A 23 3.747 1.082 0.804 1.00 0.00 C ATOM 272 O THR A 23 3.016 0.712 1.721 1.00 0.00 O ATOM 273 CB THR A 23 3.296 3.246 -0.484 1.00 0.00 C ATOM 274 OG1 THR A 23 2.087 3.721 0.102 1.00 0.00 O ATOM 275 CG2 THR A 23 3.267 3.808 -1.906 1.00 0.00 C ATOM 0 H THR A 23 1.263 1.260 0.326 1.00 0.00 H new ATOM 0 HA THR A 23 3.720 1.311 -1.287 1.00 0.00 H new ATOM 0 HB THR A 23 4.230 3.532 -0.000 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.109 3.564 1.069 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.372 4.892 -1.871 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.088 3.382 -2.482 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.320 3.551 -2.380 1.00 0.00 H new ATOM 283 N ARG A 24 5.067 0.971 0.804 1.00 0.00 N ATOM 284 CA ARG A 24 5.768 0.381 1.932 1.00 0.00 C ATOM 285 C ARG A 24 6.949 1.263 2.343 1.00 0.00 C ATOM 286 O ARG A 24 7.862 1.493 1.551 1.00 0.00 O ATOM 287 CB ARG A 24 6.281 -1.019 1.590 1.00 0.00 C ATOM 288 CG ARG A 24 7.315 -1.490 2.616 1.00 0.00 C ATOM 289 CD ARG A 24 7.376 -3.018 2.671 1.00 0.00 C ATOM 290 NE ARG A 24 8.773 -3.460 2.878 1.00 0.00 N ATOM 291 CZ ARG A 24 9.127 -4.721 3.163 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.189 -5.671 3.277 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.419 -5.032 3.335 1.00 0.00 N ATOM 0 H ARG A 24 5.670 1.279 0.041 1.00 0.00 H new ATOM 0 HA ARG A 24 5.062 0.305 2.759 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.446 -1.719 1.562 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.727 -1.014 0.595 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.296 -1.092 2.357 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.061 -1.097 3.600 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.745 -3.387 3.480 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.986 -3.440 1.745 1.00 0.00 H new ATOM 0 HE ARG A 24 9.512 -2.762 2.799 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.205 -5.435 3.147 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.459 -6.631 3.494 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.133 -4.309 3.249 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.688 -5.992 3.552 1.00 0.00 H new ATOM 307 N ASN A 25 6.892 1.734 3.580 1.00 0.00 N ATOM 308 CA ASN A 25 7.946 2.586 4.106 1.00 0.00 C ATOM 309 C ASN A 25 8.099 3.814 3.207 1.00 0.00 C ATOM 310 O ASN A 25 9.186 4.380 3.103 1.00 0.00 O ATOM 311 CB ASN A 25 9.287 1.850 4.133 1.00 0.00 C ATOM 312 CG ASN A 25 10.279 2.553 5.062 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.430 3.763 5.049 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.945 1.728 5.866 1.00 0.00 N ATOM 0 H ASN A 25 6.133 1.542 4.233 1.00 0.00 H new ATOM 0 HA ASN A 25 7.672 2.874 5.121 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.136 0.823 4.466 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.699 1.801 3.125 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.631 2.100 6.523 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.770 0.724 5.825 1.00 0.00 H new ATOM 321 N GLY A 26 6.994 4.190 2.580 1.00 0.00 N ATOM 322 CA GLY A 26 6.991 5.341 1.693 1.00 0.00 C ATOM 323 C GLY A 26 7.651 5.003 0.354 1.00 0.00 C ATOM 324 O GLY A 26 8.129 5.893 -0.348 1.00 0.00 O ATOM 0 H GLY A 26 6.094 3.718 2.669 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.966 5.672 1.524 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.520 6.169 2.164 1.00 0.00 H new ATOM 328 N LEU A 27 7.656 3.716 0.042 1.00 0.00 N ATOM 329 CA LEU A 27 8.250 3.249 -1.200 1.00 0.00 C ATOM 330 C LEU A 27 7.392 2.123 -1.779 1.00 0.00 C ATOM 331 O LEU A 27 7.061 1.167 -1.078 1.00 0.00 O ATOM 332 CB LEU A 27 9.713 2.858 -0.981 1.00 0.00 C ATOM 333 CG LEU A 27 10.570 3.868 -0.217 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.759 3.180 0.457 1.00 0.00 C ATOM 335 CD2 LEU A 27 11.013 5.014 -1.130 1.00 0.00 C ATOM 0 H LEU A 27 7.258 2.981 0.627 1.00 0.00 H new ATOM 0 HA LEU A 27 8.266 4.050 -1.939 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.738 1.910 -0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.172 2.685 -1.955 1.00 0.00 H new ATOM 0 HG LEU A 27 9.960 4.304 0.574 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.352 3.921 0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.395 2.429 1.159 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.378 2.699 -0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.621 5.718 -0.562 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.599 4.614 -1.958 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.135 5.527 -1.522 1.00 0.00 H new ATOM 347 N PRO A 28 7.049 2.275 -3.075 1.00 0.00 N ATOM 348 CA PRO A 28 6.039 1.429 -3.688 1.00 0.00 C ATOM 349 C PRO A 28 6.592 0.028 -3.963 1.00 0.00 C ATOM 350 O PRO A 28 7.109 -0.238 -5.047 1.00 0.00 O ATOM 351 CB PRO A 28 5.624 2.162 -4.952 1.00 0.00 C ATOM 352 CG PRO A 28 6.747 3.144 -5.250 1.00 0.00 C ATOM 353 CD PRO A 28 7.433 3.404 -3.918 1.00 0.00 C ATOM 0 HA PRO A 28 5.178 1.264 -3.040 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.483 1.466 -5.779 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.677 2.683 -4.809 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.447 2.730 -5.976 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.356 4.068 -5.676 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.515 3.461 -4.035 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.109 4.350 -3.484 1.00 0.00 H new ATOM 361 N VAL A 29 6.464 -0.831 -2.962 1.00 0.00 N ATOM 362 CA VAL A 29 6.943 -2.197 -3.082 1.00 0.00 C ATOM 363 C VAL A 29 5.915 -3.150 -2.470 1.00 0.00 C ATOM 364 O VAL A 29 6.274 -4.203 -1.945 1.00 0.00 O ATOM 365 CB VAL A 29 8.329 -2.323 -2.445 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.355 -1.468 -3.191 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.285 -1.956 -0.960 1.00 0.00 C ATOM 0 H VAL A 29 6.035 -0.607 -2.064 1.00 0.00 H new ATOM 0 HA VAL A 29 7.055 -2.471 -4.131 1.00 0.00 H new ATOM 0 HB VAL A 29 8.641 -3.365 -2.524 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.331 -1.576 -2.718 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.416 -1.796 -4.229 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.050 -0.422 -3.159 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.282 -2.054 -0.531 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.942 -0.927 -0.849 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.599 -2.625 -0.440 1.00 0.00 H new