USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 180 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 30 SER OG : rot -10:sc= 0.217 USER MOD Set 1.2: A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.906 K(o=-0.91,f=-1.5) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0107 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0383 X(o=-0.038,f=-0.17) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.32 USER MOD Single : A 28 THR OG1 : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.518 1.286 3.877 1.00 0.00 N ATOM 2 CA ASN A 8 -6.837 1.522 5.275 1.00 0.00 C ATOM 3 C ASN A 8 -6.723 0.206 6.048 1.00 0.00 C ATOM 4 O ASN A 8 -7.334 0.048 7.105 1.00 0.00 O ATOM 5 CB ASN A 8 -8.267 2.042 5.434 1.00 0.00 C ATOM 6 CG ASN A 8 -8.501 3.278 4.564 1.00 0.00 C ATOM 7 OD1 ASN A 8 -7.582 3.991 4.193 1.00 0.00 O ATOM 8 ND2 ASN A 8 -9.778 3.493 4.261 1.00 0.00 N ATOM 0 HA ASN A 8 -6.139 2.266 5.660 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.975 1.260 5.159 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.454 2.288 6.479 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -10.038 4.294 3.685 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.498 2.857 4.604 1.00 0.00 H new ATOM 15 N GLY A 9 -5.939 -0.704 5.491 1.00 0.00 N ATOM 16 CA GLY A 9 -5.738 -2.001 6.114 1.00 0.00 C ATOM 17 C GLY A 9 -5.886 -3.130 5.092 1.00 0.00 C ATOM 18 O GLY A 9 -5.176 -4.132 5.163 1.00 0.00 O ATOM 0 H GLY A 9 -5.435 -0.569 4.615 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.747 -2.042 6.565 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.460 -2.137 6.919 1.00 0.00 H new ATOM 22 N LEU A 10 -6.811 -2.929 4.166 1.00 0.00 N ATOM 23 CA LEU A 10 -7.062 -3.918 3.130 1.00 0.00 C ATOM 24 C LEU A 10 -5.923 -3.877 2.108 1.00 0.00 C ATOM 25 O LEU A 10 -5.720 -2.866 1.439 1.00 0.00 O ATOM 26 CB LEU A 10 -8.447 -3.712 2.516 1.00 0.00 C ATOM 27 CG LEU A 10 -9.597 -4.466 3.187 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.937 -4.106 2.543 1.00 0.00 C ATOM 29 CD2 LEU A 10 -9.343 -5.974 3.177 1.00 0.00 C ATOM 0 H LEU A 10 -7.397 -2.096 4.111 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.075 -4.922 3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.677 -2.647 2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.406 -4.010 1.468 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.647 -4.155 4.231 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.738 -4.655 3.038 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -11.114 -3.035 2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.915 -4.371 1.486 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.175 -6.486 3.660 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.251 -6.321 2.148 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.421 -6.191 3.716 1.00 0.00 H new ATOM 41 N PRO A 11 -5.191 -5.021 2.018 1.00 0.00 N ATOM 42 CA PRO A 11 -4.080 -5.126 1.089 1.00 0.00 C ATOM 43 C PRO A 11 -4.579 -5.292 -0.347 1.00 0.00 C ATOM 44 O PRO A 11 -4.412 -6.351 -0.948 1.00 0.00 O ATOM 45 CB PRO A 11 -3.270 -6.317 1.578 1.00 0.00 C ATOM 46 CG PRO A 11 -4.202 -7.114 2.476 1.00 0.00 C ATOM 47 CD PRO A 11 -5.403 -6.238 2.795 1.00 0.00 C ATOM 0 HA PRO A 11 -3.466 -4.226 1.065 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.922 -6.922 0.741 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.386 -5.990 2.125 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.519 -8.031 1.979 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.690 -7.409 3.392 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.336 -6.728 2.516 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.463 -6.021 3.862 1.00 0.00 H new ATOM 55 N VAL A 12 -5.182 -4.227 -0.856 1.00 0.00 N ATOM 56 CA VAL A 12 -5.707 -4.241 -2.212 1.00 0.00 C ATOM 57 C VAL A 12 -5.248 -2.979 -2.944 1.00 0.00 C ATOM 58 O VAL A 12 -5.801 -2.625 -3.985 1.00 0.00 O ATOM 59 CB VAL A 12 -7.228 -4.395 -2.181 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.630 -5.787 -1.690 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.874 -3.304 -1.324 1.00 0.00 C ATOM 0 H VAL A 12 -5.319 -3.349 -0.354 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.318 -5.096 -2.765 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.595 -4.281 -3.201 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.717 -5.869 -1.678 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.217 -6.542 -2.359 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.243 -5.943 -0.683 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.956 -3.438 -1.320 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.496 -3.371 -0.304 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.631 -2.325 -1.737 1.00 0.00 H new ATOM 71 N CYS A 13 -4.241 -2.333 -2.373 1.00 0.00 N ATOM 72 CA CYS A 13 -3.703 -1.118 -2.958 1.00 0.00 C ATOM 73 C CYS A 13 -3.092 -1.470 -4.317 1.00 0.00 C ATOM 74 O CYS A 13 -3.349 -0.791 -5.310 1.00 0.00 O ATOM 75 CB CYS A 13 -2.686 -0.447 -2.033 1.00 0.00 C ATOM 76 SG CYS A 13 -1.696 0.880 -2.814 1.00 0.00 S ATOM 0 H CYS A 13 -3.784 -2.629 -1.511 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.504 -0.392 -3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.215 -0.030 -1.176 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.008 -1.209 -1.649 1.00 0.00 H new ATOM 81 N GLY A 14 -2.297 -2.530 -4.316 1.00 0.00 N ATOM 82 CA GLY A 14 -1.648 -2.978 -5.536 1.00 0.00 C ATOM 83 C GLY A 14 -0.293 -2.294 -5.720 1.00 0.00 C ATOM 84 O GLY A 14 0.379 -2.500 -6.730 1.00 0.00 O ATOM 0 H GLY A 14 -2.088 -3.091 -3.490 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.512 -4.059 -5.504 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.287 -2.763 -6.392 1.00 0.00 H new ATOM 88 N GLU A 15 0.070 -1.493 -4.729 1.00 0.00 N ATOM 89 CA GLU A 15 1.334 -0.777 -4.769 1.00 0.00 C ATOM 90 C GLU A 15 2.188 -1.139 -3.553 1.00 0.00 C ATOM 91 O GLU A 15 1.660 -1.377 -2.468 1.00 0.00 O ATOM 92 CB GLU A 15 1.105 0.733 -4.848 1.00 0.00 C ATOM 93 CG GLU A 15 0.084 1.077 -5.935 1.00 0.00 C ATOM 94 CD GLU A 15 0.577 0.632 -7.312 1.00 0.00 C ATOM 95 OE1 GLU A 15 1.738 0.217 -7.451 1.00 0.00 O ATOM 96 OE2 GLU A 15 -0.292 0.729 -8.261 1.00 0.00 O ATOM 0 H GLU A 15 -0.489 -1.324 -3.893 1.00 0.00 H new ATOM 0 HA GLU A 15 1.872 -1.078 -5.668 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.754 1.102 -3.884 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.048 1.237 -5.058 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.867 0.593 -5.712 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.099 2.152 -5.940 1.00 0.00 H new ATOM 104 N THR A 16 3.494 -1.169 -3.775 1.00 0.00 N ATOM 105 CA THR A 16 4.427 -1.497 -2.711 1.00 0.00 C ATOM 106 C THR A 16 5.155 -0.240 -2.232 1.00 0.00 C ATOM 107 O THR A 16 5.164 0.777 -2.923 1.00 0.00 O ATOM 108 CB THR A 16 5.369 -2.587 -3.227 1.00 0.00 C ATOM 109 OG1 THR A 16 4.846 -2.918 -4.510 1.00 0.00 O ATOM 110 CG2 THR A 16 5.253 -3.888 -2.430 1.00 0.00 C ATOM 0 H THR A 16 3.928 -0.971 -4.677 1.00 0.00 H new ATOM 0 HA THR A 16 3.907 -1.885 -1.835 1.00 0.00 H new ATOM 0 HB THR A 16 6.397 -2.227 -3.186 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.398 -3.617 -4.918 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.943 -4.627 -2.838 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.500 -3.698 -1.386 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.233 -4.267 -2.498 1.00 0.00 H new ATOM 118 N CYS A 17 5.749 -0.351 -1.053 1.00 0.00 N ATOM 119 CA CYS A 17 6.479 0.764 -0.475 1.00 0.00 C ATOM 120 C CYS A 17 7.802 0.235 0.084 1.00 0.00 C ATOM 121 O CYS A 17 8.123 0.461 1.250 1.00 0.00 O ATOM 122 CB CYS A 17 5.656 1.485 0.595 1.00 0.00 C ATOM 123 SG CYS A 17 4.608 0.392 1.623 1.00 0.00 S ATOM 0 H CYS A 17 5.740 -1.196 -0.482 1.00 0.00 H new ATOM 0 HA CYS A 17 6.683 1.507 -1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.335 2.033 1.248 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.019 2.223 0.107 1.00 0.00 H new ATOM 128 N VAL A 18 8.534 -0.459 -0.775 1.00 0.00 N ATOM 129 CA VAL A 18 9.814 -1.022 -0.383 1.00 0.00 C ATOM 130 C VAL A 18 10.805 0.113 -0.113 1.00 0.00 C ATOM 131 O VAL A 18 11.802 -0.079 0.581 1.00 0.00 O ATOM 132 CB VAL A 18 10.305 -2.001 -1.451 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.305 -2.998 -0.862 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.130 -2.727 -2.110 1.00 0.00 C ATOM 0 H VAL A 18 8.265 -0.644 -1.741 1.00 0.00 H new ATOM 0 HA VAL A 18 9.713 -1.592 0.540 1.00 0.00 H new ATOM 0 HB VAL A 18 10.819 -1.427 -2.222 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.638 -3.683 -1.642 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.163 -2.459 -0.461 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.827 -3.564 -0.063 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.506 -3.417 -2.865 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.576 -3.283 -1.354 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.470 -1.998 -2.581 1.00 0.00 H new ATOM 144 N GLY A 19 10.495 1.272 -0.676 1.00 0.00 N ATOM 145 CA GLY A 19 11.345 2.438 -0.505 1.00 0.00 C ATOM 146 C GLY A 19 10.829 3.331 0.625 1.00 0.00 C ATOM 147 O GLY A 19 11.451 4.340 0.957 1.00 0.00 O ATOM 0 H GLY A 19 9.667 1.428 -1.251 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.364 2.120 -0.286 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.381 3.006 -1.435 1.00 0.00 H new ATOM 151 N GLY A 20 9.697 2.930 1.184 1.00 0.00 N ATOM 152 CA GLY A 20 9.091 3.682 2.269 1.00 0.00 C ATOM 153 C GLY A 20 8.040 4.660 1.739 1.00 0.00 C ATOM 154 O GLY A 20 7.740 5.663 2.384 1.00 0.00 O ATOM 0 H GLY A 20 9.183 2.094 0.906 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.629 2.995 2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.862 4.230 2.811 1.00 0.00 H new ATOM 158 N THR A 21 7.510 4.332 0.570 1.00 0.00 N ATOM 159 CA THR A 21 6.499 5.169 -0.054 1.00 0.00 C ATOM 160 C THR A 21 5.687 4.359 -1.067 1.00 0.00 C ATOM 161 O THR A 21 6.228 3.891 -2.069 1.00 0.00 O ATOM 162 CB THR A 21 7.202 6.381 -0.669 1.00 0.00 C ATOM 163 OG1 THR A 21 6.141 7.151 -1.227 1.00 0.00 O ATOM 164 CG2 THR A 21 8.066 6.007 -1.875 1.00 0.00 C ATOM 0 H THR A 21 7.761 3.498 0.039 1.00 0.00 H new ATOM 0 HA THR A 21 5.778 5.531 0.679 1.00 0.00 H new ATOM 0 HB THR A 21 7.823 6.863 0.086 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.507 7.958 -1.646 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.542 6.903 -2.273 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.832 5.295 -1.567 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.440 5.556 -2.645 1.00 0.00 H new ATOM 172 N CYS A 22 4.404 4.217 -0.772 1.00 0.00 N ATOM 173 CA CYS A 22 3.512 3.472 -1.644 1.00 0.00 C ATOM 174 C CYS A 22 3.594 4.079 -3.046 1.00 0.00 C ATOM 175 O CYS A 22 3.525 3.360 -4.042 1.00 0.00 O ATOM 176 CB CYS A 22 2.078 3.460 -1.110 1.00 0.00 C ATOM 177 SG CYS A 22 1.429 5.097 -0.616 1.00 0.00 S ATOM 0 H CYS A 22 3.960 4.606 0.060 1.00 0.00 H new ATOM 0 HA CYS A 22 3.824 2.428 -1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.424 3.041 -1.875 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.031 2.792 -0.250 1.00 0.00 H new ATOM 182 N ASN A 23 3.741 5.395 -3.079 1.00 0.00 N ATOM 183 CA ASN A 23 3.832 6.106 -4.343 1.00 0.00 C ATOM 184 C ASN A 23 2.425 6.350 -4.889 1.00 0.00 C ATOM 185 O ASN A 23 2.262 6.956 -5.947 1.00 0.00 O ATOM 186 CB ASN A 23 4.607 5.290 -5.379 1.00 0.00 C ATOM 187 CG ASN A 23 5.463 6.199 -6.264 1.00 0.00 C ATOM 188 OD1 ASN A 23 6.237 7.015 -5.794 1.00 0.00 O ATOM 189 ND2 ASN A 23 5.281 6.011 -7.567 1.00 0.00 N ATOM 0 H ASN A 23 3.799 5.988 -2.251 1.00 0.00 H new ATOM 0 HA ASN A 23 4.351 7.047 -4.164 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.244 4.564 -4.873 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.910 4.725 -5.998 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.806 6.568 -8.241 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.616 5.310 -7.893 1.00 0.00 H new ATOM 196 N THR A 24 1.442 5.867 -4.142 1.00 0.00 N ATOM 197 CA THR A 24 0.054 6.026 -4.538 1.00 0.00 C ATOM 198 C THR A 24 -0.759 6.643 -3.399 1.00 0.00 C ATOM 199 O THR A 24 -0.505 6.364 -2.228 1.00 0.00 O ATOM 200 CB THR A 24 -0.469 4.659 -4.986 1.00 0.00 C ATOM 201 OG1 THR A 24 -1.758 4.941 -5.527 1.00 0.00 O ATOM 202 CG2 THR A 24 -0.754 3.726 -3.808 1.00 0.00 C ATOM 0 H THR A 24 1.580 5.365 -3.265 1.00 0.00 H new ATOM 0 HA THR A 24 -0.041 6.718 -5.375 1.00 0.00 H new ATOM 0 HB THR A 24 0.258 4.192 -5.650 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.169 4.110 -5.844 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.122 2.771 -4.181 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.163 3.565 -3.241 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.506 4.177 -3.160 1.00 0.00 H new ATOM 210 N PRO A 25 -1.747 7.492 -3.791 1.00 0.00 N ATOM 211 CA PRO A 25 -2.599 8.151 -2.815 1.00 0.00 C ATOM 212 C PRO A 25 -3.623 7.174 -2.233 1.00 0.00 C ATOM 213 O PRO A 25 -3.674 6.012 -2.632 1.00 0.00 O ATOM 214 CB PRO A 25 -3.240 9.305 -3.569 1.00 0.00 C ATOM 215 CG PRO A 25 -3.088 8.975 -5.045 1.00 0.00 C ATOM 216 CD PRO A 25 -2.077 7.846 -5.168 1.00 0.00 C ATOM 0 HA PRO A 25 -2.045 8.516 -1.950 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -4.291 9.412 -3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.751 10.249 -3.328 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.046 8.677 -5.470 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.751 9.851 -5.599 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.497 6.996 -5.706 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.192 8.165 -5.718 1.00 0.00 H new ATOM 224 N GLY A 26 -4.413 7.683 -1.299 1.00 0.00 N ATOM 225 CA GLY A 26 -5.432 6.870 -0.657 1.00 0.00 C ATOM 226 C GLY A 26 -4.914 5.457 -0.382 1.00 0.00 C ATOM 227 O GLY A 26 -5.663 4.487 -0.480 1.00 0.00 O ATOM 0 H GLY A 26 -4.368 8.648 -0.972 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.739 7.337 0.279 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.316 6.820 -1.293 1.00 0.00 H new ATOM 231 N CYS A 27 -3.634 5.386 -0.043 1.00 0.00 N ATOM 232 CA CYS A 27 -3.007 4.108 0.246 1.00 0.00 C ATOM 233 C CYS A 27 -2.497 4.139 1.689 1.00 0.00 C ATOM 234 O CYS A 27 -2.282 5.212 2.252 1.00 0.00 O ATOM 235 CB CYS A 27 -1.889 3.788 -0.748 1.00 0.00 C ATOM 236 SG CYS A 27 -0.195 4.064 -0.112 1.00 0.00 S ATOM 0 H CYS A 27 -3.015 6.193 0.038 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.739 3.308 0.137 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.982 2.746 -1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.031 4.397 -1.641 1.00 0.00 H new ATOM 241 N THR A 28 -2.318 2.950 2.245 1.00 0.00 N ATOM 242 CA THR A 28 -1.837 2.828 3.612 1.00 0.00 C ATOM 243 C THR A 28 -0.594 1.938 3.662 1.00 0.00 C ATOM 244 O THR A 28 -0.652 0.813 4.156 1.00 0.00 O ATOM 245 CB THR A 28 -2.991 2.311 4.474 1.00 0.00 C ATOM 246 OG1 THR A 28 -3.653 3.493 4.914 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.505 1.652 5.767 1.00 0.00 C ATOM 0 H THR A 28 -2.497 2.063 1.775 1.00 0.00 H new ATOM 0 HA THR A 28 -1.523 3.793 4.009 1.00 0.00 H new ATOM 0 HB THR A 28 -3.580 1.595 3.901 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.194 3.290 5.706 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.363 1.303 6.342 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.862 0.806 5.525 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.944 2.377 6.357 1.00 0.00 H new ATOM 255 N CYS A 29 0.500 2.475 3.143 1.00 0.00 N ATOM 256 CA CYS A 29 1.755 1.743 3.122 1.00 0.00 C ATOM 257 C CYS A 29 1.910 1.016 4.459 1.00 0.00 C ATOM 258 O CYS A 29 2.045 1.652 5.504 1.00 0.00 O ATOM 259 CB CYS A 29 2.942 2.664 2.833 1.00 0.00 C ATOM 260 SG CYS A 29 4.586 1.904 3.096 1.00 0.00 S ATOM 0 H CYS A 29 0.544 3.408 2.734 1.00 0.00 H new ATOM 0 HA CYS A 29 1.739 1.013 2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.876 3.005 1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.861 3.548 3.466 1.00 0.00 H new ATOM 265 N SER A 30 1.884 -0.307 4.383 1.00 0.00 N ATOM 266 CA SER A 30 2.019 -1.128 5.575 1.00 0.00 C ATOM 267 C SER A 30 3.165 -2.125 5.396 1.00 0.00 C ATOM 268 O SER A 30 3.541 -2.820 6.339 1.00 0.00 O ATOM 269 CB SER A 30 0.716 -1.868 5.885 1.00 0.00 C ATOM 270 OG SER A 30 0.338 -2.749 4.831 1.00 0.00 O ATOM 0 H SER A 30 1.772 -0.831 3.515 1.00 0.00 H new ATOM 0 HA SER A 30 2.243 -0.473 6.417 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.833 -2.436 6.808 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.081 -1.144 6.055 1.00 0.00 H new ATOM 0 HG SER A 30 0.908 -2.589 4.050 1.00 0.00 H new ATOM 276 N TRP A 31 3.690 -2.162 4.181 1.00 0.00 N ATOM 277 CA TRP A 31 4.787 -3.062 3.866 1.00 0.00 C ATOM 278 C TRP A 31 4.295 -4.497 4.073 1.00 0.00 C ATOM 279 O TRP A 31 3.591 -4.782 5.040 1.00 0.00 O ATOM 280 CB TRP A 31 6.025 -2.730 4.699 1.00 0.00 C ATOM 281 CG TRP A 31 7.284 -2.469 3.868 1.00 0.00 C ATOM 282 CD1 TRP A 31 7.780 -1.289 3.469 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.190 -3.463 3.345 1.00 0.00 C ATOM 284 NE1 TRP A 31 8.935 -1.450 2.732 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.192 -2.813 2.654 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.164 -4.865 3.454 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.243 -3.484 2.017 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.221 -5.520 2.811 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.238 -4.881 2.111 1.00 0.00 C ATOM 0 H TRP A 31 3.376 -1.583 3.402 1.00 0.00 H new ATOM 0 HA TRP A 31 5.095 -2.945 2.827 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.815 -1.850 5.308 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.220 -3.554 5.386 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.332 -0.333 3.696 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.497 -0.705 2.320 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.390 -5.394 3.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.016 -2.953 1.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.248 -6.598 2.862 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.020 -5.459 1.642 1.00 0.00 H new ATOM 300 N PRO A 32 4.696 -5.385 3.124 1.00 0.00 N ATOM 301 CA PRO A 32 5.530 -4.964 2.010 1.00 0.00 C ATOM 302 C PRO A 32 4.714 -4.179 0.981 1.00 0.00 C ATOM 303 O PRO A 32 5.273 -3.428 0.182 1.00 0.00 O ATOM 304 CB PRO A 32 6.114 -6.249 1.449 1.00 0.00 C ATOM 305 CG PRO A 32 5.228 -7.371 1.968 1.00 0.00 C ATOM 306 CD PRO A 32 4.367 -6.806 3.085 1.00 0.00 C ATOM 0 HA PRO A 32 6.323 -4.280 2.313 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.123 -6.231 0.359 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.146 -6.384 1.774 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.603 -7.766 1.167 1.00 0.00 H new ATOM 0 HG3 PRO A 32 5.835 -8.198 2.335 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.307 -6.962 2.885 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.586 -7.289 4.037 1.00 0.00 H new ATOM 314 N VAL A 33 3.405 -4.379 1.032 1.00 0.00 N ATOM 315 CA VAL A 33 2.507 -3.699 0.114 1.00 0.00 C ATOM 316 C VAL A 33 1.542 -2.817 0.910 1.00 0.00 C ATOM 317 O VAL A 33 1.127 -3.181 2.009 1.00 0.00 O ATOM 318 CB VAL A 33 1.791 -4.721 -0.771 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.394 -4.103 -2.113 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.652 -5.969 -0.974 1.00 0.00 C ATOM 0 H VAL A 33 2.945 -5.003 1.695 1.00 0.00 H new ATOM 0 HA VAL A 33 3.068 -3.046 -0.555 1.00 0.00 H new ATOM 0 HB VAL A 33 0.877 -5.024 -0.260 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.887 -4.851 -2.722 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.724 -3.260 -1.942 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.287 -3.757 -2.633 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.120 -6.679 -1.607 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.591 -5.690 -1.452 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.860 -6.429 -0.008 1.00 0.00 H new ATOM 330 N CYS A 34 1.215 -1.675 0.324 1.00 0.00 N ATOM 331 CA CYS A 34 0.308 -0.738 0.965 1.00 0.00 C ATOM 332 C CYS A 34 -1.101 -1.336 0.932 1.00 0.00 C ATOM 333 O CYS A 34 -1.361 -2.281 0.189 1.00 0.00 O ATOM 334 CB CYS A 34 0.359 0.640 0.304 1.00 0.00 C ATOM 335 SG CYS A 34 -0.291 0.697 -1.405 1.00 0.00 S ATOM 0 H CYS A 34 1.562 -1.377 -0.588 1.00 0.00 H new ATOM 0 HA CYS A 34 0.612 -0.583 2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.207 1.342 0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.393 0.985 0.296 1.00 0.00 H new ATOM 340 N THR A 35 -1.973 -0.759 1.747 1.00 0.00 N ATOM 341 CA THR A 35 -3.348 -1.222 1.821 1.00 0.00 C ATOM 342 C THR A 35 -4.314 -0.042 1.714 1.00 0.00 C ATOM 343 O THR A 35 -3.888 1.109 1.641 1.00 0.00 O ATOM 344 CB THR A 35 -3.508 -2.025 3.113 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.877 -1.216 4.104 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.686 -3.316 3.107 1.00 0.00 C ATOM 0 H THR A 35 -1.753 0.025 2.362 1.00 0.00 H new ATOM 0 HA THR A 35 -3.591 -1.876 0.984 1.00 0.00 H new ATOM 0 HB THR A 35 -4.560 -2.266 3.262 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.936 -1.661 4.975 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.836 -3.847 4.047 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.006 -3.947 2.278 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.629 -3.074 2.992 1.00 0.00 H new ATOM 354 N ARG A 36 -5.598 -0.369 1.709 1.00 0.00 N ATOM 355 CA ARG A 36 -6.629 0.651 1.613 1.00 0.00 C ATOM 356 C ARG A 36 -7.379 0.774 2.940 1.00 0.00 C ATOM 357 O ARG A 36 -8.589 1.001 2.955 1.00 0.00 O ATOM 358 CB ARG A 36 -7.626 0.322 0.500 1.00 0.00 C ATOM 359 CG ARG A 36 -8.556 1.508 0.229 1.00 0.00 C ATOM 360 CD ARG A 36 -8.912 1.595 -1.257 1.00 0.00 C ATOM 361 NE ARG A 36 -9.865 0.520 -1.614 1.00 0.00 N ATOM 362 CZ ARG A 36 -10.418 0.378 -2.825 1.00 0.00 C ATOM 363 NH1 ARG A 36 -10.118 1.243 -3.804 1.00 0.00 N ATOM 364 NH2 ARG A 36 -11.272 -0.628 -3.059 1.00 0.00 N ATOM 0 H ARG A 36 -5.948 -1.325 1.770 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.140 1.597 1.380 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.087 0.062 -0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.216 -0.550 0.781 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -9.466 1.404 0.820 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.074 2.433 0.546 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.350 2.568 -1.478 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.009 1.507 -1.861 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.116 -0.155 -0.892 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.469 2.009 -3.626 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.539 1.135 -4.727 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.501 -1.286 -2.314 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.693 -0.735 -3.982 1.00 0.00 H new