USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 204 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 17 SER OG : rot 9:sc= 0.722 USER MOD Set 1.2: A 18 THR OG1 : rot 12:sc= 0.35 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0284 USER MOD Single : A 29 SER OG : rot -102:sc= 1.75 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HE2:sc= 0.582 K(o=0.58,f=-4.5!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -40:sc= 0.929 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 9 2.452 -7.545 -6.029 1.00 0.00 N ATOM 2 CA CYS A 9 1.629 -6.867 -5.006 1.00 0.00 C ATOM 3 C CYS A 9 2.215 -7.061 -3.611 1.00 0.00 C ATOM 4 O CYS A 9 3.322 -7.576 -3.464 1.00 0.00 O ATOM 5 CB CYS A 9 0.195 -7.381 -5.057 1.00 0.00 C ATOM 6 SG CYS A 9 -0.775 -6.756 -6.459 1.00 0.00 S ATOM 0 HA CYS A 9 1.629 -5.799 -5.224 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.213 -8.470 -5.100 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.310 -7.107 -4.131 1.00 0.00 H new ATOM 13 N GLY A 10 1.467 -6.636 -2.599 1.00 0.00 N ATOM 14 CA GLY A 10 1.955 -6.653 -1.234 1.00 0.00 C ATOM 15 C GLY A 10 0.826 -6.864 -0.248 1.00 0.00 C ATOM 16 O GLY A 10 0.376 -7.989 -0.043 1.00 0.00 O ATOM 0 H GLY A 10 0.519 -6.275 -2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.693 -7.447 -1.120 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.461 -5.713 -1.015 1.00 0.00 H new ATOM 20 N GLY A 11 0.353 -5.778 0.343 1.00 0.00 N ATOM 21 CA GLY A 11 -0.770 -5.852 1.253 1.00 0.00 C ATOM 22 C GLY A 11 -0.708 -4.772 2.307 1.00 0.00 C ATOM 23 O GLY A 11 0.253 -4.007 2.351 1.00 0.00 O ATOM 0 H GLY A 11 0.730 -4.840 0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.700 -5.760 0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.784 -6.830 1.734 1.00 0.00 H new ATOM 27 N ALA A 12 -1.723 -4.707 3.150 1.00 0.00 N ATOM 28 CA ALA A 12 -1.792 -3.683 4.181 1.00 0.00 C ATOM 29 C ALA A 12 -0.714 -3.907 5.233 1.00 0.00 C ATOM 30 O ALA A 12 -0.732 -4.905 5.955 1.00 0.00 O ATOM 31 CB ALA A 12 -3.171 -3.669 4.825 1.00 0.00 C ATOM 0 H ALA A 12 -2.513 -5.352 3.142 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.618 -2.713 3.714 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.206 -2.897 5.594 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.925 -3.459 4.066 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.372 -4.641 5.277 1.00 0.00 H new ATOM 37 N GLY A 13 0.231 -2.983 5.304 1.00 0.00 N ATOM 38 CA GLY A 13 1.315 -3.091 6.257 1.00 0.00 C ATOM 39 C GLY A 13 2.622 -3.492 5.603 1.00 0.00 C ATOM 40 O GLY A 13 3.691 -3.329 6.192 1.00 0.00 O ATOM 0 H GLY A 13 0.266 -2.153 4.713 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.445 -2.136 6.765 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.053 -3.825 7.019 1.00 0.00 H new ATOM 44 N ALA A 14 2.536 -4.007 4.381 1.00 0.00 N ATOM 45 CA ALA A 14 3.720 -4.441 3.647 1.00 0.00 C ATOM 46 C ALA A 14 4.634 -3.258 3.358 1.00 0.00 C ATOM 47 O ALA A 14 4.169 -2.199 2.934 1.00 0.00 O ATOM 48 CB ALA A 14 3.318 -5.129 2.347 1.00 0.00 C ATOM 0 H ALA A 14 1.658 -4.134 3.877 1.00 0.00 H new ATOM 0 HA ALA A 14 4.264 -5.155 4.265 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.213 -5.447 1.812 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.701 -5.999 2.572 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.752 -4.434 1.727 1.00 0.00 H new ATOM 54 N LYS A 15 5.925 -3.435 3.618 1.00 0.00 N ATOM 55 CA LYS A 15 6.906 -2.389 3.353 1.00 0.00 C ATOM 56 C LYS A 15 6.970 -2.078 1.861 1.00 0.00 C ATOM 57 O LYS A 15 7.024 -2.984 1.029 1.00 0.00 O ATOM 58 CB LYS A 15 8.286 -2.791 3.872 1.00 0.00 C ATOM 59 CG LYS A 15 8.799 -4.107 3.315 1.00 0.00 C ATOM 60 CD LYS A 15 10.205 -4.399 3.804 1.00 0.00 C ATOM 61 CE LYS A 15 11.222 -3.453 3.183 1.00 0.00 C ATOM 62 NZ LYS A 15 12.616 -3.813 3.554 1.00 0.00 N1+ ATOM 0 H LYS A 15 6.316 -4.291 4.011 1.00 0.00 H new ATOM 0 HA LYS A 15 6.591 -1.490 3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.998 -2.003 3.627 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.248 -2.859 4.959 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.132 -4.916 3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.790 -4.072 2.226 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.239 -4.309 4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.469 -5.428 3.561 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.119 -3.472 2.098 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.013 -2.433 3.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.277 -3.144 3.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.722 -3.771 4.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.825 -4.777 3.224 1.00 0.00 H new ATOM 76 N CYS A 16 6.963 -0.799 1.530 1.00 0.00 N ATOM 77 CA CYS A 16 6.904 -0.376 0.142 1.00 0.00 C ATOM 78 C CYS A 16 7.846 0.790 -0.123 1.00 0.00 C ATOM 79 O CYS A 16 8.267 1.491 0.799 1.00 0.00 O ATOM 80 CB CYS A 16 5.474 0.043 -0.207 1.00 0.00 C ATOM 81 SG CYS A 16 4.817 1.380 0.848 1.00 0.00 S ATOM 0 H CYS A 16 6.997 -0.034 2.204 1.00 0.00 H new ATOM 0 HA CYS A 16 7.213 -1.216 -0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.444 0.367 -1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.821 -0.826 -0.125 1.00 0.00 H new ATOM 86 N SER A 17 8.198 0.959 -1.390 1.00 0.00 N ATOM 87 CA SER A 17 8.898 2.145 -1.847 1.00 0.00 C ATOM 88 C SER A 17 7.954 2.968 -2.718 1.00 0.00 C ATOM 89 O SER A 17 8.059 4.190 -2.816 1.00 0.00 O ATOM 90 CB SER A 17 10.164 1.752 -2.618 1.00 0.00 C ATOM 91 OG SER A 17 9.898 0.738 -3.582 1.00 0.00 O ATOM 0 H SER A 17 8.006 0.279 -2.125 1.00 0.00 H new ATOM 0 HA SER A 17 9.208 2.746 -0.993 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.574 2.630 -3.117 1.00 0.00 H new ATOM 0 HB3 SER A 17 10.922 1.400 -1.918 1.00 0.00 H new ATOM 0 HG SER A 17 8.930 0.599 -3.652 1.00 0.00 H new ATOM 97 N THR A 18 7.015 2.264 -3.332 1.00 0.00 N ATOM 98 CA THR A 18 5.971 2.858 -4.146 1.00 0.00 C ATOM 99 C THR A 18 4.705 2.028 -3.994 1.00 0.00 C ATOM 100 O THR A 18 4.758 0.927 -3.450 1.00 0.00 O ATOM 101 CB THR A 18 6.377 2.899 -5.633 1.00 0.00 C ATOM 102 OG1 THR A 18 7.059 1.682 -5.978 1.00 0.00 O ATOM 103 CG2 THR A 18 7.266 4.097 -5.931 1.00 0.00 C ATOM 0 H THR A 18 6.958 1.247 -3.276 1.00 0.00 H new ATOM 0 HA THR A 18 5.805 3.882 -3.811 1.00 0.00 H new ATOM 0 HB THR A 18 5.473 2.997 -6.234 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.952 1.031 -5.254 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.535 4.097 -6.987 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.730 5.016 -5.693 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.171 4.038 -5.326 1.00 0.00 H new ATOM 111 N LYS A 19 3.571 2.532 -4.457 1.00 0.00 N ATOM 112 CA LYS A 19 2.335 1.762 -4.379 1.00 0.00 C ATOM 113 C LYS A 19 2.393 0.563 -5.323 1.00 0.00 C ATOM 114 O LYS A 19 1.617 -0.379 -5.200 1.00 0.00 O ATOM 115 CB LYS A 19 1.115 2.629 -4.691 1.00 0.00 C ATOM 116 CG LYS A 19 1.141 3.268 -6.069 1.00 0.00 C ATOM 117 CD LYS A 19 -0.124 4.066 -6.322 1.00 0.00 C ATOM 118 CE LYS A 19 -0.088 4.759 -7.672 1.00 0.00 C ATOM 119 NZ LYS A 19 -1.354 5.482 -7.952 1.00 0.00 N1+ ATOM 0 H LYS A 19 3.479 3.454 -4.884 1.00 0.00 H new ATOM 0 HA LYS A 19 2.233 1.400 -3.356 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.217 2.018 -4.603 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.040 3.415 -3.940 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.010 3.920 -6.155 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.246 2.495 -6.830 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.988 3.403 -6.276 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.250 4.809 -5.534 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.745 5.461 -7.699 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.091 4.022 -8.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.292 5.943 -8.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.146 4.808 -7.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.512 6.202 -7.219 1.00 0.00 H new ATOM 133 N SER A 20 3.342 0.606 -6.253 1.00 0.00 N ATOM 134 CA SER A 20 3.554 -0.483 -7.197 1.00 0.00 C ATOM 135 C SER A 20 4.146 -1.707 -6.495 1.00 0.00 C ATOM 136 O SER A 20 4.203 -2.799 -7.064 1.00 0.00 O ATOM 137 CB SER A 20 4.485 -0.012 -8.310 1.00 0.00 C ATOM 138 OG SER A 20 4.056 1.240 -8.822 1.00 0.00 O ATOM 0 H SER A 20 3.981 1.392 -6.372 1.00 0.00 H new ATOM 0 HA SER A 20 2.593 -0.772 -7.623 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.502 0.074 -7.929 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.506 -0.751 -9.111 1.00 0.00 H new ATOM 0 HG SER A 20 4.665 1.528 -9.534 1.00 0.00 H new ATOM 144 N ASP A 21 4.585 -1.517 -5.251 1.00 0.00 N ATOM 145 CA ASP A 21 5.087 -2.620 -4.439 1.00 0.00 C ATOM 146 C ASP A 21 3.928 -3.497 -3.978 1.00 0.00 C ATOM 147 O ASP A 21 4.124 -4.646 -3.579 1.00 0.00 O ATOM 148 CB ASP A 21 5.860 -2.100 -3.218 1.00 0.00 C ATOM 149 CG ASP A 21 7.226 -1.537 -3.568 1.00 0.00 C ATOM 150 OD1 ASP A 21 7.328 -0.322 -3.859 1.00 0.00 O ATOM 151 OD2 ASP A 21 8.211 -2.300 -3.540 1.00 0.00 O1- ATOM 0 H ASP A 21 4.602 -0.609 -4.786 1.00 0.00 H new ATOM 0 HA ASP A 21 5.769 -3.209 -5.052 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.271 -1.326 -2.726 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.982 -2.912 -2.501 1.00 0.00 H new ATOM 156 N CYS A 22 2.722 -2.949 -4.047 1.00 0.00 N ATOM 157 CA CYS A 22 1.523 -3.660 -3.635 1.00 0.00 C ATOM 158 C CYS A 22 0.451 -3.569 -4.725 1.00 0.00 C ATOM 159 O CYS A 22 0.718 -3.039 -5.802 1.00 0.00 O ATOM 160 CB CYS A 22 1.009 -3.097 -2.308 1.00 0.00 C ATOM 161 SG CYS A 22 2.171 -3.308 -0.917 1.00 0.00 S ATOM 0 H CYS A 22 2.550 -2.004 -4.389 1.00 0.00 H new ATOM 0 HA CYS A 22 1.765 -4.713 -3.488 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.796 -2.035 -2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.066 -3.584 -2.058 1.00 0.00 H new ATOM 166 N CYS A 23 -0.742 -4.107 -4.471 1.00 0.00 N ATOM 167 CA CYS A 23 -1.823 -4.040 -5.457 1.00 0.00 C ATOM 168 C CYS A 23 -2.401 -2.628 -5.537 1.00 0.00 C ATOM 169 O CYS A 23 -1.975 -1.738 -4.804 1.00 0.00 O ATOM 170 CB CYS A 23 -2.945 -5.035 -5.136 1.00 0.00 C ATOM 171 SG CYS A 23 -2.668 -6.742 -5.727 1.00 0.00 S ATOM 0 H CYS A 23 -0.983 -4.588 -3.604 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.391 -4.307 -6.421 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.087 -5.061 -4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.873 -4.664 -5.571 1.00 0.00 H new ATOM 176 N SER A 24 -3.380 -2.432 -6.409 1.00 0.00 N ATOM 177 CA SER A 24 -3.978 -1.112 -6.599 1.00 0.00 C ATOM 178 C SER A 24 -4.759 -0.673 -5.359 1.00 0.00 C ATOM 179 O SER A 24 -4.906 0.523 -5.096 1.00 0.00 O ATOM 180 CB SER A 24 -4.890 -1.109 -7.830 1.00 0.00 C ATOM 181 OG SER A 24 -5.420 0.185 -8.081 1.00 0.00 O ATOM 0 H SER A 24 -3.778 -3.165 -6.996 1.00 0.00 H new ATOM 0 HA SER A 24 -3.169 -0.399 -6.758 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.329 -1.449 -8.701 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.707 -1.815 -7.681 1.00 0.00 H new ATOM 0 HG SER A 24 -5.996 0.154 -8.873 1.00 0.00 H new ATOM 187 N GLY A 25 -5.249 -1.643 -4.594 1.00 0.00 N ATOM 188 CA GLY A 25 -5.986 -1.333 -3.383 1.00 0.00 C ATOM 189 C GLY A 25 -5.085 -0.828 -2.275 1.00 0.00 C ATOM 190 O GLY A 25 -5.561 -0.288 -1.272 1.00 0.00 O ATOM 0 H GLY A 25 -5.149 -2.639 -4.791 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.743 -0.581 -3.604 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.512 -2.225 -3.042 1.00 0.00 H new ATOM 194 N LEU A 26 -3.783 -0.991 -2.462 1.00 0.00 N ATOM 195 CA LEU A 26 -2.810 -0.585 -1.466 1.00 0.00 C ATOM 196 C LEU A 26 -1.934 0.539 -2.005 1.00 0.00 C ATOM 197 O LEU A 26 -1.286 0.394 -3.039 1.00 0.00 O ATOM 198 CB LEU A 26 -1.912 -1.756 -1.047 1.00 0.00 C ATOM 199 CG LEU A 26 -2.559 -2.892 -0.236 1.00 0.00 C ATOM 200 CD1 LEU A 26 -3.378 -2.341 0.917 1.00 0.00 C ATOM 201 CD2 LEU A 26 -3.412 -3.792 -1.115 1.00 0.00 C ATOM 0 H LEU A 26 -3.377 -1.405 -3.301 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.366 -0.238 -0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.482 -2.190 -1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.085 -1.353 -0.462 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.751 -3.497 0.175 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.824 -3.166 1.473 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.732 -1.764 1.579 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.167 -1.697 0.528 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.852 -4.582 -0.507 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.205 -3.204 -1.576 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.791 -4.236 -1.893 1.00 0.00 H new ATOM 213 N TRP A 27 -1.917 1.655 -1.301 1.00 0.00 N ATOM 214 CA TRP A 27 -1.057 2.768 -1.665 1.00 0.00 C ATOM 215 C TRP A 27 0.104 2.841 -0.688 1.00 0.00 C ATOM 216 O TRP A 27 0.003 2.351 0.436 1.00 0.00 O ATOM 217 CB TRP A 27 -1.839 4.083 -1.667 1.00 0.00 C ATOM 218 CG TRP A 27 -2.788 4.221 -2.821 1.00 0.00 C ATOM 219 CD1 TRP A 27 -3.298 3.219 -3.596 1.00 0.00 C ATOM 220 CD2 TRP A 27 -3.345 5.439 -3.327 1.00 0.00 C ATOM 221 NE1 TRP A 27 -4.135 3.738 -4.550 1.00 0.00 N ATOM 222 CE2 TRP A 27 -4.182 5.100 -4.407 1.00 0.00 C ATOM 223 CE3 TRP A 27 -3.217 6.783 -2.970 1.00 0.00 C ATOM 224 CZ2 TRP A 27 -4.888 6.057 -5.131 1.00 0.00 C ATOM 225 CZ3 TRP A 27 -3.918 7.733 -3.690 1.00 0.00 C ATOM 226 CH2 TRP A 27 -4.744 7.366 -4.759 1.00 0.00 C ATOM 0 H TRP A 27 -2.489 1.816 -0.472 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.674 2.608 -2.673 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.400 4.163 -0.736 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.134 4.914 -1.687 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.074 2.169 -3.475 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -4.641 3.198 -5.252 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -2.582 7.075 -2.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -5.526 5.777 -5.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -3.827 8.776 -3.423 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -5.279 8.132 -5.301 1.00 0.00 H new ATOM 237 N CYS A 28 1.201 3.441 -1.108 1.00 0.00 N ATOM 238 CA CYS A 28 2.394 3.485 -0.278 1.00 0.00 C ATOM 239 C CYS A 28 2.444 4.787 0.513 1.00 0.00 C ATOM 240 O CYS A 28 2.154 5.861 -0.018 1.00 0.00 O ATOM 241 CB CYS A 28 3.642 3.333 -1.144 1.00 0.00 C ATOM 242 SG CYS A 28 5.181 3.078 -0.204 1.00 0.00 S ATOM 0 H CYS A 28 1.293 3.903 -2.013 1.00 0.00 H new ATOM 0 HA CYS A 28 2.360 2.657 0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.500 2.490 -1.821 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.751 4.224 -1.763 1.00 0.00 H new ATOM 247 N SER A 29 2.799 4.682 1.785 1.00 0.00 N ATOM 248 CA SER A 29 2.817 5.833 2.673 1.00 0.00 C ATOM 249 C SER A 29 4.212 6.452 2.763 1.00 0.00 C ATOM 250 O SER A 29 5.151 5.978 2.119 1.00 0.00 O ATOM 251 CB SER A 29 2.336 5.413 4.060 1.00 0.00 C ATOM 252 OG SER A 29 3.052 4.276 4.517 1.00 0.00 O ATOM 0 H SER A 29 3.080 3.806 2.226 1.00 0.00 H new ATOM 0 HA SER A 29 2.148 6.590 2.265 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.467 6.237 4.761 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.270 5.189 4.028 1.00 0.00 H new ATOM 0 HG SER A 29 2.496 3.476 4.413 1.00 0.00 H new ATOM 258 N GLY A 30 4.346 7.499 3.566 1.00 0.00 N ATOM 259 CA GLY A 30 5.624 8.167 3.714 1.00 0.00 C ATOM 260 C GLY A 30 6.655 7.298 4.405 1.00 0.00 C ATOM 261 O GLY A 30 7.811 7.242 3.987 1.00 0.00 O ATOM 0 H GLY A 30 3.589 7.899 4.120 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.996 8.455 2.731 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.487 9.086 4.284 1.00 0.00 H new ATOM 265 N SER A 31 6.229 6.602 5.454 1.00 0.00 N ATOM 266 CA SER A 31 7.127 5.745 6.215 1.00 0.00 C ATOM 267 C SER A 31 7.459 4.471 5.440 1.00 0.00 C ATOM 268 O SER A 31 8.422 3.773 5.752 1.00 0.00 O ATOM 269 CB SER A 31 6.504 5.395 7.565 1.00 0.00 C ATOM 270 OG SER A 31 6.125 6.568 8.266 1.00 0.00 O ATOM 0 H SER A 31 5.268 6.615 5.795 1.00 0.00 H new ATOM 0 HA SER A 31 8.055 6.291 6.383 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.632 4.759 7.414 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.215 4.824 8.161 1.00 0.00 H new ATOM 0 HG SER A 31 5.727 6.321 9.127 1.00 0.00 H new ATOM 276 N GLY A 32 6.649 4.172 4.432 1.00 0.00 N ATOM 277 CA GLY A 32 6.944 3.059 3.557 1.00 0.00 C ATOM 278 C GLY A 32 6.182 1.798 3.907 1.00 0.00 C ATOM 279 O GLY A 32 6.749 0.706 3.898 1.00 0.00 O ATOM 0 H GLY A 32 5.794 4.681 4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.711 3.342 2.531 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.013 2.850 3.595 1.00 0.00 H new ATOM 283 N HIS A 33 4.905 1.939 4.228 1.00 0.00 N ATOM 284 CA HIS A 33 4.039 0.782 4.441 1.00 0.00 C ATOM 285 C HIS A 33 2.770 0.933 3.618 1.00 0.00 C ATOM 286 O HIS A 33 2.107 1.969 3.676 1.00 0.00 O ATOM 287 CB HIS A 33 3.671 0.617 5.921 1.00 0.00 C ATOM 288 CG HIS A 33 4.832 0.308 6.815 1.00 0.00 C ATOM 289 ND1 HIS A 33 5.300 1.184 7.769 1.00 0.00 N ATOM 290 CD2 HIS A 33 5.606 -0.798 6.913 1.00 0.00 C ATOM 291 CE1 HIS A 33 6.312 0.633 8.412 1.00 0.00 C ATOM 292 NE2 HIS A 33 6.517 -0.572 7.914 1.00 0.00 N ATOM 0 H HIS A 33 4.443 2.840 4.347 1.00 0.00 H new ATOM 0 HA HIS A 33 4.586 -0.107 4.126 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.194 1.533 6.269 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.934 -0.181 6.013 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.522 -1.693 6.314 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.877 1.091 9.211 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.235 -1.228 8.223 1.00 0.00 H new ATOM 301 N CYS A 34 2.458 -0.085 2.835 1.00 0.00 N ATOM 302 CA CYS A 34 1.246 -0.090 2.033 1.00 0.00 C ATOM 303 C CYS A 34 0.010 -0.016 2.920 1.00 0.00 C ATOM 304 O CYS A 34 -0.147 -0.811 3.842 1.00 0.00 O ATOM 305 CB CYS A 34 1.181 -1.354 1.180 1.00 0.00 C ATOM 306 SG CYS A 34 2.407 -1.436 -0.165 1.00 0.00 S ATOM 0 H CYS A 34 3.031 -0.923 2.737 1.00 0.00 H new ATOM 0 HA CYS A 34 1.269 0.785 1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.316 -2.220 1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.183 -1.432 0.748 1.00 0.00 H new ATOM 311 N TYR A 35 -0.864 0.935 2.640 1.00 0.00 N ATOM 312 CA TYR A 35 -2.092 1.081 3.402 1.00 0.00 C ATOM 313 C TYR A 35 -3.286 0.909 2.477 1.00 0.00 C ATOM 314 O TYR A 35 -3.202 1.203 1.280 1.00 0.00 O ATOM 315 CB TYR A 35 -2.142 2.436 4.122 1.00 0.00 C ATOM 316 CG TYR A 35 -2.161 3.642 3.207 1.00 0.00 C ATOM 317 CD1 TYR A 35 -3.360 4.252 2.856 1.00 0.00 C ATOM 318 CD2 TYR A 35 -0.982 4.175 2.700 1.00 0.00 C ATOM 319 CE1 TYR A 35 -3.382 5.357 2.030 1.00 0.00 C ATOM 320 CE2 TYR A 35 -0.998 5.280 1.871 1.00 0.00 C ATOM 321 CZ TYR A 35 -2.199 5.866 1.539 1.00 0.00 C ATOM 322 OH TYR A 35 -2.220 6.966 0.713 1.00 0.00 O ATOM 0 H TYR A 35 -0.746 1.617 1.891 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.124 0.308 4.170 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.030 2.463 4.754 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.278 2.512 4.783 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.289 3.854 3.236 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.038 3.718 2.958 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.322 5.821 1.769 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.073 5.682 1.485 1.00 0.00 H new ATOM 0 HH TYR A 35 -1.304 7.199 0.455 1.00 0.00 H new ATOM 332 N HIS A 36 -4.389 0.423 3.027 1.00 0.00 N ATOM 333 CA HIS A 36 -5.560 0.096 2.223 1.00 0.00 C ATOM 334 C HIS A 36 -6.369 1.341 1.849 1.00 0.00 C ATOM 335 O HIS A 36 -7.474 1.556 2.342 1.00 0.00 O ATOM 336 CB HIS A 36 -6.438 -0.959 2.921 1.00 0.00 C ATOM 337 CG HIS A 36 -6.954 -0.602 4.295 1.00 0.00 C ATOM 338 ND1 HIS A 36 -7.731 -1.465 5.035 1.00 0.00 N ATOM 339 CD2 HIS A 36 -6.818 0.515 5.053 1.00 0.00 C ATOM 340 CE1 HIS A 36 -8.054 -0.898 6.182 1.00 0.00 C ATOM 341 NE2 HIS A 36 -7.511 0.301 6.218 1.00 0.00 N ATOM 0 H HIS A 36 -4.499 0.246 4.026 1.00 0.00 H new ATOM 0 HA HIS A 36 -5.198 -0.336 1.290 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -7.293 -1.170 2.279 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -5.864 -1.882 3.001 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -8.014 -2.400 4.741 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -6.267 1.406 4.789 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -8.660 -1.341 6.958 1.00 0.00 H new ATOM 350 N ARG A 37 -5.809 2.135 0.944 1.00 0.00 N ATOM 351 CA ARG A 37 -6.434 3.374 0.491 1.00 0.00 C ATOM 352 C ARG A 37 -7.841 3.129 -0.045 1.00 0.00 C ATOM 353 O ARG A 37 -8.774 3.868 0.277 1.00 0.00 O ATOM 354 CB ARG A 37 -5.573 4.024 -0.596 1.00 0.00 C ATOM 355 CG ARG A 37 -6.212 5.240 -1.250 1.00 0.00 C ATOM 356 CD ARG A 37 -6.356 6.400 -0.279 1.00 0.00 C ATOM 357 NE ARG A 37 -7.057 7.529 -0.889 1.00 0.00 N ATOM 358 CZ ARG A 37 -6.526 8.741 -1.065 1.00 0.00 C ATOM 359 NH1 ARG A 37 -5.284 8.998 -0.673 1.00 0.00 N1+ ATOM 360 NH2 ARG A 37 -7.246 9.697 -1.634 1.00 0.00 N ATOM 0 H ARG A 37 -4.910 1.939 0.503 1.00 0.00 H new ATOM 0 HA ARG A 37 -6.512 4.042 1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.618 4.319 -0.160 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.357 3.283 -1.365 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -5.608 5.553 -2.101 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -7.194 4.969 -1.638 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.899 6.069 0.606 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.369 6.721 0.054 1.00 0.00 H new ATOM 0 HE ARG A 37 -8.017 7.380 -1.201 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.726 8.266 -0.233 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.887 9.927 -0.812 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.201 9.505 -1.935 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -6.845 10.625 -1.771 1.00 0.00 H new ATOM 374 N ARG A 38 -7.998 2.083 -0.844 1.00 0.00 N ATOM 375 CA ARG A 38 -9.284 1.796 -1.469 1.00 0.00 C ATOM 376 C ARG A 38 -10.155 0.913 -0.580 1.00 0.00 C ATOM 377 O ARG A 38 -11.145 0.345 -1.040 1.00 0.00 O ATOM 378 CB ARG A 38 -9.084 1.138 -2.835 1.00 0.00 C ATOM 379 CG ARG A 38 -8.383 2.035 -3.842 1.00 0.00 C ATOM 380 CD ARG A 38 -8.197 1.339 -5.180 1.00 0.00 C ATOM 381 NE ARG A 38 -9.468 0.913 -5.767 1.00 0.00 N ATOM 382 CZ ARG A 38 -9.586 0.399 -6.989 1.00 0.00 C ATOM 383 NH1 ARG A 38 -8.516 0.268 -7.765 1.00 0.00 N1+ ATOM 384 NH2 ARG A 38 -10.775 0.019 -7.435 1.00 0.00 N ATOM 0 H ARG A 38 -7.256 1.422 -1.075 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.801 2.746 -1.607 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.503 0.224 -2.708 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -10.055 0.846 -3.235 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -8.964 2.947 -3.983 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -7.411 2.334 -3.449 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -7.689 2.013 -5.870 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -7.551 0.471 -5.049 1.00 0.00 H new ATOM 0 HE ARG A 38 -10.314 1.016 -5.206 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.600 0.562 -7.425 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.610 -0.126 -8.701 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -11.599 0.121 -6.842 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -10.866 -0.375 -8.371 1.00 0.00 H new ATOM 398 N TYR A 39 -9.769 0.821 0.696 1.00 0.00 N ATOM 399 CA TYR A 39 -10.487 0.029 1.694 1.00 0.00 C ATOM 400 C TYR A 39 -10.488 -1.451 1.316 1.00 0.00 C ATOM 401 O TYR A 39 -11.360 -1.923 0.592 1.00 0.00 O ATOM 402 CB TYR A 39 -11.921 0.545 1.862 1.00 0.00 C ATOM 403 CG TYR A 39 -12.626 0.014 3.091 1.00 0.00 C ATOM 404 CD1 TYR A 39 -12.536 0.683 4.305 1.00 0.00 C ATOM 405 CD2 TYR A 39 -13.388 -1.145 3.038 1.00 0.00 C ATOM 406 CE1 TYR A 39 -13.182 0.212 5.430 1.00 0.00 C ATOM 407 CE2 TYR A 39 -14.037 -1.625 4.160 1.00 0.00 C ATOM 408 CZ TYR A 39 -13.933 -0.942 5.352 1.00 0.00 C ATOM 409 OH TYR A 39 -14.586 -1.412 6.470 1.00 0.00 O ATOM 0 H TYR A 39 -8.946 1.297 1.065 1.00 0.00 H new ATOM 0 HA TYR A 39 -9.970 0.135 2.648 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -11.901 1.634 1.909 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -12.499 0.275 0.979 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -11.950 1.588 4.370 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -13.475 -1.681 2.104 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -13.100 0.744 6.366 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -14.623 -2.531 4.103 1.00 0.00 H new ATOM 0 HH TYR A 39 -15.071 -2.233 6.245 1.00 0.00 H new ATOM 419 N THR A 40 -9.504 -2.178 1.810 1.00 0.00 N ATOM 420 CA THR A 40 -9.360 -3.586 1.495 1.00 0.00 C ATOM 421 C THR A 40 -8.399 -4.229 2.491 1.00 0.00 C ATOM 422 O THR A 40 -7.862 -5.319 2.206 1.00 0.00 O ATOM 423 CB THR A 40 -8.855 -3.782 0.042 1.00 0.00 C ATOM 424 OG1 THR A 40 -8.790 -5.175 -0.289 1.00 0.00 O ATOM 425 CG2 THR A 40 -7.483 -3.147 -0.155 1.00 0.00 C ATOM 426 OXT THR A 40 -8.179 -3.626 3.559 1.00 0.00 O ATOM 0 H THR A 40 -8.787 -1.812 2.436 1.00 0.00 H new ATOM 0 HA THR A 40 -10.335 -4.068 1.571 1.00 0.00 H new ATOM 0 HB THR A 40 -9.567 -3.289 -0.621 1.00 0.00 H new ATOM 0 HG1 THR A 40 -8.443 -5.677 0.477 1.00 0.00 H new ATOM 0 HG21 THR A 40 -7.155 -3.301 -1.183 1.00 0.00 H new ATOM 0 HG22 THR A 40 -7.544 -2.078 0.051 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.768 -3.607 0.527 1.00 0.00 H new TER 434 THR A 40