USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=11 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 29 SER OG : rot 180:sc=-0.00545 USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 0.00831 USER MOD Set 1.3: A 33 HIS : no HD1:sc= 0 X(o=0.0029,f=0.0029) USER MOD Single : A 15 LYS NZ :NH3+ -141:sc= -0.972 (180deg=-3!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -8:sc= 0.955 USER MOD Single : A 19 LYS NZ :NH3+ -173:sc=-0.00615 (180deg=-0.0932) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.448 X(o=-0.45,f=-0.36) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -87:sc= 0.461 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 9 2.223 -9.261 -4.628 1.00 0.00 N ATOM 2 CA CYS A 9 1.952 -7.875 -4.195 1.00 0.00 C ATOM 3 C CYS A 9 2.288 -7.681 -2.729 1.00 0.00 C ATOM 4 O CYS A 9 2.460 -8.648 -1.986 1.00 0.00 O ATOM 5 CB CYS A 9 0.486 -7.508 -4.429 1.00 0.00 C ATOM 6 SG CYS A 9 0.075 -7.086 -6.149 1.00 0.00 S ATOM 0 HA CYS A 9 2.587 -7.221 -4.792 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.139 -8.344 -4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.231 -6.662 -3.791 1.00 0.00 H new ATOM 13 N GLY A 10 2.421 -6.425 -2.338 1.00 0.00 N ATOM 14 CA GLY A 10 2.564 -6.078 -0.942 1.00 0.00 C ATOM 15 C GLY A 10 1.307 -6.368 -0.143 1.00 0.00 C ATOM 16 O GLY A 10 0.947 -7.527 0.076 1.00 0.00 O ATOM 0 H GLY A 10 2.432 -5.628 -2.974 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.399 -6.634 -0.516 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.810 -5.019 -0.857 1.00 0.00 H new ATOM 20 N GLY A 11 0.635 -5.313 0.284 1.00 0.00 N ATOM 21 CA GLY A 11 -0.571 -5.462 1.070 1.00 0.00 C ATOM 22 C GLY A 11 -0.632 -4.435 2.176 1.00 0.00 C ATOM 23 O GLY A 11 0.199 -3.526 2.222 1.00 0.00 O ATOM 0 H GLY A 11 0.906 -4.347 0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.444 -5.358 0.425 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.608 -6.464 1.498 1.00 0.00 H new ATOM 27 N ALA A 12 -1.602 -4.562 3.067 1.00 0.00 N ATOM 28 CA ALA A 12 -1.749 -3.614 4.160 1.00 0.00 C ATOM 29 C ALA A 12 -0.661 -3.825 5.205 1.00 0.00 C ATOM 30 O ALA A 12 -0.572 -4.888 5.821 1.00 0.00 O ATOM 31 CB ALA A 12 -3.130 -3.730 4.789 1.00 0.00 C ATOM 0 H ALA A 12 -2.297 -5.309 3.056 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.642 -2.607 3.756 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.220 -3.012 5.605 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.891 -3.522 4.037 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.270 -4.739 5.177 1.00 0.00 H new ATOM 37 N GLY A 13 0.174 -2.814 5.385 1.00 0.00 N ATOM 38 CA GLY A 13 1.259 -2.904 6.342 1.00 0.00 C ATOM 39 C GLY A 13 2.514 -3.487 5.728 1.00 0.00 C ATOM 40 O GLY A 13 3.469 -3.810 6.431 1.00 0.00 O ATOM 0 H GLY A 13 0.120 -1.928 4.883 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.477 -1.912 6.737 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.948 -3.521 7.185 1.00 0.00 H new ATOM 44 N ALA A 14 2.513 -3.624 4.410 1.00 0.00 N ATOM 45 CA ALA A 14 3.666 -4.161 3.707 1.00 0.00 C ATOM 46 C ALA A 14 4.651 -3.049 3.389 1.00 0.00 C ATOM 47 O ALA A 14 4.247 -1.933 3.065 1.00 0.00 O ATOM 48 CB ALA A 14 3.230 -4.863 2.432 1.00 0.00 C ATOM 0 H ALA A 14 1.729 -3.371 3.809 1.00 0.00 H new ATOM 0 HA ALA A 14 4.158 -4.890 4.351 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.105 -5.259 1.917 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.554 -5.681 2.680 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.718 -4.153 1.783 1.00 0.00 H new ATOM 54 N LYS A 15 5.939 -3.350 3.498 1.00 0.00 N ATOM 55 CA LYS A 15 6.975 -2.370 3.208 1.00 0.00 C ATOM 56 C LYS A 15 7.031 -2.083 1.714 1.00 0.00 C ATOM 57 O LYS A 15 6.936 -2.995 0.886 1.00 0.00 O ATOM 58 CB LYS A 15 8.339 -2.847 3.713 1.00 0.00 C ATOM 59 CG LYS A 15 8.763 -4.197 3.164 1.00 0.00 C ATOM 60 CD LYS A 15 10.206 -4.525 3.510 1.00 0.00 C ATOM 61 CE LYS A 15 10.379 -5.000 4.951 1.00 0.00 C ATOM 62 NZ LYS A 15 10.176 -3.916 5.950 1.00 0.00 N1+ ATOM 0 H LYS A 15 6.290 -4.264 3.785 1.00 0.00 H new ATOM 0 HA LYS A 15 6.725 -1.447 3.732 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.093 -2.106 3.448 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.314 -2.901 4.801 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.109 -4.972 3.564 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.640 -4.203 2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.570 -5.297 2.832 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.823 -3.641 3.348 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.672 -5.806 5.149 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.379 -5.416 5.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.868 -4.019 6.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.305 -2.992 5.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.213 -3.978 6.339 1.00 0.00 H new ATOM 76 N CYS A 16 7.183 -0.818 1.375 1.00 0.00 N ATOM 77 CA CYS A 16 7.115 -0.385 -0.010 1.00 0.00 C ATOM 78 C CYS A 16 8.052 0.784 -0.269 1.00 0.00 C ATOM 79 O CYS A 16 8.421 1.520 0.649 1.00 0.00 O ATOM 80 CB CYS A 16 5.682 0.031 -0.337 1.00 0.00 C ATOM 81 SG CYS A 16 5.005 1.274 0.813 1.00 0.00 S ATOM 0 H CYS A 16 7.356 -0.067 2.043 1.00 0.00 H new ATOM 0 HA CYS A 16 7.422 -1.215 -0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.650 0.430 -1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.043 -0.852 -0.322 1.00 0.00 H new ATOM 86 N SER A 17 8.453 0.935 -1.521 1.00 0.00 N ATOM 87 CA SER A 17 9.201 2.101 -1.952 1.00 0.00 C ATOM 88 C SER A 17 8.342 2.906 -2.922 1.00 0.00 C ATOM 89 O SER A 17 8.441 4.129 -3.000 1.00 0.00 O ATOM 90 CB SER A 17 10.513 1.671 -2.608 1.00 0.00 C ATOM 91 OG SER A 17 11.244 0.811 -1.745 1.00 0.00 O ATOM 0 H SER A 17 8.270 0.257 -2.261 1.00 0.00 H new ATOM 0 HA SER A 17 9.448 2.725 -1.093 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.306 1.161 -3.549 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.112 2.550 -2.847 1.00 0.00 H new ATOM 0 HG SER A 17 12.080 0.544 -2.181 1.00 0.00 H new ATOM 97 N THR A 18 7.488 2.194 -3.644 1.00 0.00 N ATOM 98 CA THR A 18 6.509 2.798 -4.527 1.00 0.00 C ATOM 99 C THR A 18 5.149 2.152 -4.283 1.00 0.00 C ATOM 100 O THR A 18 5.050 1.204 -3.502 1.00 0.00 O ATOM 101 CB THR A 18 6.900 2.614 -6.009 1.00 0.00 C ATOM 102 OG1 THR A 18 7.140 1.224 -6.285 1.00 0.00 O ATOM 103 CG2 THR A 18 8.139 3.428 -6.361 1.00 0.00 C ATOM 0 H THR A 18 7.458 1.175 -3.631 1.00 0.00 H new ATOM 0 HA THR A 18 6.468 3.866 -4.314 1.00 0.00 H new ATOM 0 HB THR A 18 6.072 2.971 -6.621 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.123 0.716 -5.447 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.388 3.276 -7.411 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.942 4.485 -6.184 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.975 3.105 -5.740 1.00 0.00 H new ATOM 111 N LYS A 19 4.104 2.639 -4.938 1.00 0.00 N ATOM 112 CA LYS A 19 2.796 2.005 -4.817 1.00 0.00 C ATOM 113 C LYS A 19 2.774 0.697 -5.599 1.00 0.00 C ATOM 114 O LYS A 19 1.970 -0.193 -5.324 1.00 0.00 O ATOM 115 CB LYS A 19 1.679 2.929 -5.310 1.00 0.00 C ATOM 116 CG LYS A 19 1.755 3.260 -6.791 1.00 0.00 C ATOM 117 CD LYS A 19 0.553 4.076 -7.237 1.00 0.00 C ATOM 118 CE LYS A 19 0.583 4.366 -8.730 1.00 0.00 C ATOM 119 NZ LYS A 19 1.763 5.181 -9.121 1.00 0.00 N1+ ATOM 0 H LYS A 19 4.132 3.456 -5.548 1.00 0.00 H new ATOM 0 HA LYS A 19 2.620 1.798 -3.761 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.717 2.461 -5.102 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.712 3.857 -4.739 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.670 3.816 -6.995 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.806 2.338 -7.370 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.362 3.538 -6.991 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.528 5.016 -6.686 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.595 3.425 -9.281 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.329 4.891 -9.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.681 5.454 -10.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.805 6.037 -8.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.630 4.624 -8.984 1.00 0.00 H new ATOM 133 N SER A 20 3.689 0.583 -6.558 1.00 0.00 N ATOM 134 CA SER A 20 3.780 -0.588 -7.417 1.00 0.00 C ATOM 135 C SER A 20 4.241 -1.816 -6.633 1.00 0.00 C ATOM 136 O SER A 20 4.091 -2.949 -7.092 1.00 0.00 O ATOM 137 CB SER A 20 4.744 -0.302 -8.567 1.00 0.00 C ATOM 138 OG SER A 20 4.418 0.927 -9.195 1.00 0.00 O ATOM 0 H SER A 20 4.386 1.300 -6.759 1.00 0.00 H new ATOM 0 HA SER A 20 2.789 -0.803 -7.816 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.767 -0.265 -8.191 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.701 -1.112 -9.295 1.00 0.00 H new ATOM 0 HG SER A 20 5.046 1.096 -9.928 1.00 0.00 H new ATOM 144 N ASP A 21 4.797 -1.587 -5.445 1.00 0.00 N ATOM 145 CA ASP A 21 5.215 -2.681 -4.574 1.00 0.00 C ATOM 146 C ASP A 21 3.995 -3.390 -3.996 1.00 0.00 C ATOM 147 O ASP A 21 4.103 -4.468 -3.415 1.00 0.00 O ATOM 148 CB ASP A 21 6.098 -2.168 -3.429 1.00 0.00 C ATOM 149 CG ASP A 21 7.430 -1.613 -3.896 1.00 0.00 C ATOM 150 OD1 ASP A 21 8.397 -2.396 -4.026 1.00 0.00 O ATOM 151 OD2 ASP A 21 7.526 -0.389 -4.111 1.00 0.00 O1- ATOM 0 H ASP A 21 4.968 -0.656 -5.065 1.00 0.00 H new ATOM 0 HA ASP A 21 5.795 -3.383 -5.174 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.560 -1.391 -2.885 1.00 0.00 H new ATOM 0 HB3 ASP A 21 6.278 -2.982 -2.727 1.00 0.00 H new ATOM 156 N CYS A 22 2.832 -2.777 -4.160 1.00 0.00 N ATOM 157 CA CYS A 22 1.593 -3.327 -3.640 1.00 0.00 C ATOM 158 C CYS A 22 0.509 -3.330 -4.717 1.00 0.00 C ATOM 159 O CYS A 22 0.592 -2.591 -5.700 1.00 0.00 O ATOM 160 CB CYS A 22 1.146 -2.534 -2.409 1.00 0.00 C ATOM 161 SG CYS A 22 2.254 -2.711 -0.971 1.00 0.00 S ATOM 0 H CYS A 22 2.723 -1.891 -4.654 1.00 0.00 H new ATOM 0 HA CYS A 22 1.764 -4.361 -3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.077 -1.479 -2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.144 -2.857 -2.125 1.00 0.00 H new ATOM 166 N CYS A 23 -0.493 -4.183 -4.532 1.00 0.00 N ATOM 167 CA CYS A 23 -1.590 -4.309 -5.488 1.00 0.00 C ATOM 168 C CYS A 23 -2.486 -3.075 -5.452 1.00 0.00 C ATOM 169 O CYS A 23 -2.533 -2.358 -4.447 1.00 0.00 O ATOM 170 CB CYS A 23 -2.415 -5.565 -5.187 1.00 0.00 C ATOM 171 SG CYS A 23 -1.955 -7.043 -6.165 1.00 0.00 S ATOM 0 H CYS A 23 -0.569 -4.801 -3.724 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.162 -4.395 -6.487 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.315 -5.803 -4.128 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.467 -5.342 -5.365 1.00 0.00 H new ATOM 176 N SER A 24 -3.188 -2.846 -6.558 1.00 0.00 N ATOM 177 CA SER A 24 -4.054 -1.683 -6.722 1.00 0.00 C ATOM 178 C SER A 24 -5.135 -1.633 -5.644 1.00 0.00 C ATOM 179 O SER A 24 -6.133 -2.352 -5.712 1.00 0.00 O ATOM 180 CB SER A 24 -4.699 -1.715 -8.106 1.00 0.00 C ATOM 181 OG SER A 24 -3.714 -1.796 -9.124 1.00 0.00 O ATOM 0 H SER A 24 -3.172 -3.465 -7.369 1.00 0.00 H new ATOM 0 HA SER A 24 -3.442 -0.787 -6.621 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.372 -2.569 -8.178 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.304 -0.820 -8.250 1.00 0.00 H new ATOM 0 HG SER A 24 -4.151 -1.817 -10.001 1.00 0.00 H new ATOM 187 N GLY A 25 -4.928 -0.769 -4.667 1.00 0.00 N ATOM 188 CA GLY A 25 -5.825 -0.676 -3.535 1.00 0.00 C ATOM 189 C GLY A 25 -5.049 -0.398 -2.274 1.00 0.00 C ATOM 190 O GLY A 25 -5.529 0.284 -1.365 1.00 0.00 O ATOM 0 H GLY A 25 -4.142 -0.120 -4.637 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.554 0.117 -3.704 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.384 -1.605 -3.428 1.00 0.00 H new ATOM 194 N LEU A 26 -3.834 -0.928 -2.229 1.00 0.00 N ATOM 195 CA LEU A 26 -2.907 -0.628 -1.157 1.00 0.00 C ATOM 196 C LEU A 26 -1.906 0.411 -1.642 1.00 0.00 C ATOM 197 O LEU A 26 -1.116 0.147 -2.549 1.00 0.00 O ATOM 198 CB LEU A 26 -2.153 -1.878 -0.679 1.00 0.00 C ATOM 199 CG LEU A 26 -2.999 -3.028 -0.118 1.00 0.00 C ATOM 200 CD1 LEU A 26 -4.157 -2.506 0.709 1.00 0.00 C ATOM 201 CD2 LEU A 26 -3.489 -3.942 -1.229 1.00 0.00 C ATOM 0 H LEU A 26 -3.470 -1.572 -2.931 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.481 -0.246 -0.313 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.570 -2.263 -1.516 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.444 -1.573 0.090 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.360 -3.617 0.540 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.738 -3.345 1.093 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.773 -1.919 1.543 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.795 -1.878 0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.086 -4.748 -0.801 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.099 -3.370 -1.928 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.634 -4.365 -1.756 1.00 0.00 H new ATOM 213 N TRP A 27 -1.951 1.588 -1.049 1.00 0.00 N ATOM 214 CA TRP A 27 -1.086 2.681 -1.463 1.00 0.00 C ATOM 215 C TRP A 27 0.051 2.871 -0.476 1.00 0.00 C ATOM 216 O TRP A 27 -0.127 2.699 0.729 1.00 0.00 O ATOM 217 CB TRP A 27 -1.893 3.969 -1.619 1.00 0.00 C ATOM 218 CG TRP A 27 -2.657 4.014 -2.906 1.00 0.00 C ATOM 219 CD1 TRP A 27 -3.757 3.276 -3.239 1.00 0.00 C ATOM 220 CD2 TRP A 27 -2.368 4.838 -4.038 1.00 0.00 C ATOM 221 NE1 TRP A 27 -4.164 3.588 -4.512 1.00 0.00 N ATOM 222 CE2 TRP A 27 -3.328 4.546 -5.024 1.00 0.00 C ATOM 223 CE3 TRP A 27 -1.389 5.797 -4.314 1.00 0.00 C ATOM 224 CZ2 TRP A 27 -3.336 5.175 -6.264 1.00 0.00 C ATOM 225 CZ3 TRP A 27 -1.399 6.421 -5.545 1.00 0.00 C ATOM 226 CH2 TRP A 27 -2.366 6.109 -6.507 1.00 0.00 C ATOM 0 H TRP A 27 -2.578 1.814 -0.277 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.652 2.430 -2.431 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.588 4.062 -0.784 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.219 4.824 -1.570 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.236 2.553 -2.595 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -4.959 3.174 -4.998 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -0.639 6.045 -3.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.081 4.935 -7.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.647 7.163 -5.770 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -2.346 6.616 -7.461 1.00 0.00 H new ATOM 237 N CYS A 28 1.214 3.226 -0.996 1.00 0.00 N ATOM 238 CA CYS A 28 2.416 3.329 -0.187 1.00 0.00 C ATOM 239 C CYS A 28 2.445 4.650 0.574 1.00 0.00 C ATOM 240 O CYS A 28 2.502 5.725 -0.027 1.00 0.00 O ATOM 241 CB CYS A 28 3.653 3.205 -1.080 1.00 0.00 C ATOM 242 SG CYS A 28 5.221 3.038 -0.169 1.00 0.00 S ATOM 0 H CYS A 28 1.351 3.449 -1.982 1.00 0.00 H new ATOM 0 HA CYS A 28 2.416 2.518 0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.531 2.340 -1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.712 4.083 -1.723 1.00 0.00 H new ATOM 247 N SER A 29 2.389 4.562 1.895 1.00 0.00 N ATOM 248 CA SER A 29 2.476 5.735 2.748 1.00 0.00 C ATOM 249 C SER A 29 3.942 6.114 2.944 1.00 0.00 C ATOM 250 O SER A 29 4.837 5.298 2.718 1.00 0.00 O ATOM 251 CB SER A 29 1.812 5.453 4.101 1.00 0.00 C ATOM 252 OG SER A 29 1.812 6.604 4.930 1.00 0.00 O ATOM 0 H SER A 29 2.283 3.683 2.401 1.00 0.00 H new ATOM 0 HA SER A 29 1.953 6.566 2.274 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.787 5.118 3.942 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.338 4.641 4.604 1.00 0.00 H new ATOM 0 HG SER A 29 1.380 6.392 5.784 1.00 0.00 H new ATOM 258 N GLY A 30 4.175 7.353 3.376 1.00 0.00 N ATOM 259 CA GLY A 30 5.526 7.867 3.538 1.00 0.00 C ATOM 260 C GLY A 30 6.306 7.169 4.636 1.00 0.00 C ATOM 261 O GLY A 30 7.496 7.422 4.816 1.00 0.00 O ATOM 0 H GLY A 30 3.441 8.018 3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 30 6.063 7.760 2.596 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.478 8.933 3.758 1.00 0.00 H new ATOM 265 N SER A 31 5.635 6.292 5.370 1.00 0.00 N ATOM 266 CA SER A 31 6.277 5.505 6.410 1.00 0.00 C ATOM 267 C SER A 31 6.936 4.264 5.813 1.00 0.00 C ATOM 268 O SER A 31 7.602 3.499 6.512 1.00 0.00 O ATOM 269 CB SER A 31 5.238 5.098 7.454 1.00 0.00 C ATOM 270 OG SER A 31 4.128 4.463 6.837 1.00 0.00 O ATOM 0 H SER A 31 4.638 6.108 5.262 1.00 0.00 H new ATOM 0 HA SER A 31 7.051 6.108 6.885 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.691 4.424 8.181 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.901 5.978 8.002 1.00 0.00 H new ATOM 0 HG SER A 31 3.475 4.208 7.522 1.00 0.00 H new ATOM 276 N GLY A 32 6.743 4.068 4.513 1.00 0.00 N ATOM 277 CA GLY A 32 7.301 2.913 3.845 1.00 0.00 C ATOM 278 C GLY A 32 6.415 1.695 3.990 1.00 0.00 C ATOM 279 O GLY A 32 6.885 0.563 3.908 1.00 0.00 O ATOM 0 H GLY A 32 6.207 4.693 3.910 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.440 3.137 2.787 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.287 2.696 4.257 1.00 0.00 H new ATOM 283 N HIS A 33 5.129 1.930 4.222 1.00 0.00 N ATOM 284 CA HIS A 33 4.162 0.849 4.369 1.00 0.00 C ATOM 285 C HIS A 33 2.909 1.154 3.558 1.00 0.00 C ATOM 286 O HIS A 33 2.431 2.288 3.550 1.00 0.00 O ATOM 287 CB HIS A 33 3.775 0.653 5.840 1.00 0.00 C ATOM 288 CG HIS A 33 4.908 0.237 6.724 1.00 0.00 C ATOM 289 ND1 HIS A 33 5.388 1.020 7.750 1.00 0.00 N ATOM 290 CD2 HIS A 33 5.652 -0.893 6.738 1.00 0.00 C ATOM 291 CE1 HIS A 33 6.379 0.392 8.352 1.00 0.00 C ATOM 292 NE2 HIS A 33 6.559 -0.771 7.759 1.00 0.00 N ATOM 0 H HIS A 33 4.730 2.864 4.313 1.00 0.00 H new ATOM 0 HA HIS A 33 4.625 -0.067 4.002 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.356 1.584 6.220 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.988 -0.099 5.900 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.550 -1.735 6.069 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.947 0.768 9.190 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.259 -1.467 8.017 1.00 0.00 H new ATOM 301 N CYS A 34 2.394 0.149 2.869 1.00 0.00 N ATOM 302 CA CYS A 34 1.158 0.294 2.110 1.00 0.00 C ATOM 303 C CYS A 34 -0.052 0.244 3.036 1.00 0.00 C ATOM 304 O CYS A 34 -0.072 -0.527 3.995 1.00 0.00 O ATOM 305 CB CYS A 34 1.035 -0.814 1.062 1.00 0.00 C ATOM 306 SG CYS A 34 2.361 -0.839 -0.186 1.00 0.00 S ATOM 0 H CYS A 34 2.813 -0.780 2.818 1.00 0.00 H new ATOM 0 HA CYS A 34 1.188 1.262 1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.018 -1.777 1.573 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.078 -0.707 0.552 1.00 0.00 H new ATOM 311 N TYR A 35 -1.053 1.066 2.760 1.00 0.00 N ATOM 312 CA TYR A 35 -2.293 1.033 3.523 1.00 0.00 C ATOM 313 C TYR A 35 -3.481 0.828 2.585 1.00 0.00 C ATOM 314 O TYR A 35 -3.405 1.139 1.394 1.00 0.00 O ATOM 315 CB TYR A 35 -2.464 2.309 4.363 1.00 0.00 C ATOM 316 CG TYR A 35 -2.642 3.585 3.566 1.00 0.00 C ATOM 317 CD1 TYR A 35 -3.906 4.127 3.370 1.00 0.00 C ATOM 318 CD2 TYR A 35 -1.550 4.254 3.026 1.00 0.00 C ATOM 319 CE1 TYR A 35 -4.076 5.297 2.657 1.00 0.00 C ATOM 320 CE2 TYR A 35 -1.714 5.425 2.309 1.00 0.00 C ATOM 321 CZ TYR A 35 -2.979 5.941 2.129 1.00 0.00 C ATOM 322 OH TYR A 35 -3.152 7.108 1.420 1.00 0.00 O ATOM 0 H TYR A 35 -1.032 1.763 2.015 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.249 0.192 4.215 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.328 2.183 5.015 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.592 2.420 5.008 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.769 3.625 3.782 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.557 3.853 3.169 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.065 5.706 2.514 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.856 5.932 1.893 1.00 0.00 H new ATOM 0 HH TYR A 35 -2.281 7.438 1.115 1.00 0.00 H new ATOM 332 N HIS A 36 -4.571 0.304 3.134 1.00 0.00 N ATOM 333 CA HIS A 36 -5.736 -0.093 2.347 1.00 0.00 C ATOM 334 C HIS A 36 -6.592 1.120 1.986 1.00 0.00 C ATOM 335 O HIS A 36 -7.710 1.269 2.477 1.00 0.00 O ATOM 336 CB HIS A 36 -6.561 -1.114 3.145 1.00 0.00 C ATOM 337 CG HIS A 36 -7.480 -1.961 2.314 1.00 0.00 C ATOM 338 ND1 HIS A 36 -7.237 -3.292 2.049 1.00 0.00 N ATOM 339 CD2 HIS A 36 -8.655 -1.671 1.707 1.00 0.00 C ATOM 340 CE1 HIS A 36 -8.218 -3.779 1.316 1.00 0.00 C ATOM 341 NE2 HIS A 36 -9.093 -2.816 1.095 1.00 0.00 N ATOM 0 H HIS A 36 -4.673 0.142 4.136 1.00 0.00 H new ATOM 0 HA HIS A 36 -5.396 -0.547 1.416 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -5.879 -1.767 3.689 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -7.153 -0.581 3.889 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -9.155 -0.714 1.705 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -8.293 -4.795 0.957 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -9.954 -2.909 0.557 1.00 0.00 H new ATOM 350 N ARG A 37 -6.073 1.969 1.103 1.00 0.00 N ATOM 351 CA ARG A 37 -6.743 3.219 0.753 1.00 0.00 C ATOM 352 C ARG A 37 -8.077 2.956 0.063 1.00 0.00 C ATOM 353 O ARG A 37 -8.985 3.778 0.136 1.00 0.00 O ATOM 354 CB ARG A 37 -5.870 4.089 -0.153 1.00 0.00 C ATOM 355 CG ARG A 37 -6.396 5.510 -0.274 1.00 0.00 C ATOM 356 CD ARG A 37 -5.653 6.313 -1.328 1.00 0.00 C ATOM 357 NE ARG A 37 -6.071 5.956 -2.682 1.00 0.00 N ATOM 358 CZ ARG A 37 -5.750 6.654 -3.771 1.00 0.00 C ATOM 359 NH1 ARG A 37 -4.981 7.729 -3.671 1.00 0.00 N1+ ATOM 360 NH2 ARG A 37 -6.205 6.281 -4.959 1.00 0.00 N ATOM 0 H ARG A 37 -5.190 1.814 0.616 1.00 0.00 H new ATOM 0 HA ARG A 37 -6.922 3.752 1.687 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.854 4.113 0.240 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.818 3.638 -1.144 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.457 5.482 -0.523 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.308 6.011 0.690 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.827 7.376 -1.163 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.581 6.145 -1.223 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.644 5.121 -2.801 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.633 8.024 -2.759 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.737 8.261 -4.506 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.802 5.458 -5.041 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.958 6.817 -5.791 1.00 0.00 H new ATOM 374 N ARG A 38 -8.180 1.807 -0.604 1.00 0.00 N ATOM 375 CA ARG A 38 -9.417 1.403 -1.276 1.00 0.00 C ATOM 376 C ARG A 38 -10.634 1.571 -0.364 1.00 0.00 C ATOM 377 O ARG A 38 -11.704 1.975 -0.815 1.00 0.00 O ATOM 378 CB ARG A 38 -9.323 -0.054 -1.738 1.00 0.00 C ATOM 379 CG ARG A 38 -10.579 -0.559 -2.429 1.00 0.00 C ATOM 380 CD ARG A 38 -10.782 0.120 -3.768 1.00 0.00 C ATOM 381 NE ARG A 38 -9.800 -0.325 -4.751 1.00 0.00 N ATOM 382 CZ ARG A 38 -9.407 0.394 -5.798 1.00 0.00 C ATOM 383 NH1 ARG A 38 -9.916 1.601 -6.015 1.00 0.00 N1+ ATOM 384 NH2 ARG A 38 -8.513 -0.107 -6.638 1.00 0.00 N ATOM 0 H ARG A 38 -7.418 1.135 -0.694 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.544 2.053 -2.142 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.478 -0.156 -2.419 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -9.115 -0.687 -0.875 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.509 -1.637 -2.573 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -11.445 -0.378 -1.792 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -11.786 -0.091 -4.135 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.709 1.200 -3.643 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.387 -1.250 -4.627 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -10.614 1.983 -5.376 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.609 2.147 -6.820 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -8.131 -1.039 -6.479 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -8.207 0.440 -7.443 1.00 0.00 H new ATOM 398 N TYR A 39 -10.462 1.272 0.917 1.00 0.00 N ATOM 399 CA TYR A 39 -11.553 1.372 1.874 1.00 0.00 C ATOM 400 C TYR A 39 -11.011 1.656 3.271 1.00 0.00 C ATOM 401 O TYR A 39 -10.830 0.745 4.081 1.00 0.00 O ATOM 402 CB TYR A 39 -12.381 0.081 1.870 1.00 0.00 C ATOM 403 CG TYR A 39 -13.653 0.162 2.685 1.00 0.00 C ATOM 404 CD1 TYR A 39 -13.791 -0.549 3.869 1.00 0.00 C ATOM 405 CD2 TYR A 39 -14.717 0.950 2.265 1.00 0.00 C ATOM 406 CE1 TYR A 39 -14.954 -0.478 4.612 1.00 0.00 C ATOM 407 CE2 TYR A 39 -15.882 1.028 3.002 1.00 0.00 C ATOM 408 CZ TYR A 39 -15.997 0.312 4.174 1.00 0.00 C ATOM 409 OH TYR A 39 -17.161 0.383 4.910 1.00 0.00 O ATOM 0 H TYR A 39 -9.577 0.958 1.316 1.00 0.00 H new ATOM 0 HA TYR A 39 -12.199 2.200 1.582 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -12.637 -0.171 0.841 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -11.767 -0.733 2.254 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -12.976 -1.168 4.215 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -14.632 1.511 1.346 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -15.046 -1.038 5.531 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -16.699 1.647 2.662 1.00 0.00 H new ATOM 0 HH TYR A 39 -17.794 0.983 4.464 1.00 0.00 H new ATOM 419 N THR A 40 -10.728 2.921 3.536 1.00 0.00 N ATOM 420 CA THR A 40 -10.260 3.346 4.845 1.00 0.00 C ATOM 421 C THR A 40 -10.893 4.681 5.227 1.00 0.00 C ATOM 422 O THR A 40 -12.041 4.670 5.719 1.00 0.00 O ATOM 423 CB THR A 40 -8.721 3.456 4.887 1.00 0.00 C ATOM 424 OG1 THR A 40 -8.212 3.726 3.572 1.00 0.00 O ATOM 425 CG2 THR A 40 -8.094 2.178 5.426 1.00 0.00 C ATOM 426 OXT THR A 40 -10.259 5.736 5.012 1.00 0.00 O ATOM 0 H THR A 40 -10.815 3.676 2.856 1.00 0.00 H new ATOM 0 HA THR A 40 -10.562 2.588 5.568 1.00 0.00 H new ATOM 0 HB THR A 40 -8.459 4.276 5.555 1.00 0.00 H new ATOM 0 HG1 THR A 40 -8.068 2.881 3.097 1.00 0.00 H new ATOM 0 HG21 THR A 40 -7.009 2.284 5.444 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.457 1.993 6.437 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.366 1.340 4.784 1.00 0.00 H new TER 434 THR A 40