USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 SER H1 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= -0.0186 (180deg=-0.0186) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 51:sc= -0.377 USER MOD Single : A 10 THR OG1 : rot 24:sc= -0.251 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0667 USER MOD Single : A 19 ASN : amide:sc= -2.86! C(o=-2.9!,f=-2.6!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN :FLIP amide:sc= -2.71 F(o=-4.9!,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.605 -1.026 -6.584 1.00 0.00 N ATOM 2 CA SER A 1 -3.751 -0.542 -5.767 1.00 0.00 C ATOM 3 C SER A 1 -4.161 -1.599 -4.740 1.00 0.00 C ATOM 4 O SER A 1 -4.114 -2.787 -4.996 1.00 0.00 O ATOM 5 CB SER A 1 -4.936 -0.223 -6.702 1.00 0.00 C ATOM 6 OG SER A 1 -5.148 -1.419 -7.441 1.00 0.00 O ATOM 0 H3 SER A 1 -2.339 -0.297 -7.276 1.00 0.00 H new ATOM 0 HA SER A 1 -3.455 0.359 -5.229 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.824 0.054 -6.134 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.705 0.614 -7.361 1.00 0.00 H new ATOM 0 HG SER A 1 -5.895 -1.292 -8.062 1.00 0.00 H new ATOM 12 N CYS A 2 -4.554 -1.100 -3.600 1.00 0.00 N ATOM 13 CA CYS A 2 -4.993 -1.956 -2.469 1.00 0.00 C ATOM 14 C CYS A 2 -6.519 -1.928 -2.317 1.00 0.00 C ATOM 15 O CYS A 2 -7.051 -1.930 -1.227 1.00 0.00 O ATOM 16 CB CYS A 2 -4.241 -1.424 -1.248 1.00 0.00 C ATOM 17 SG CYS A 2 -3.452 0.206 -1.333 1.00 0.00 S ATOM 0 H CYS A 2 -4.589 -0.100 -3.403 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.761 -3.010 -2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.942 -1.405 -0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.467 -2.150 -0.998 1.00 0.00 H new ATOM 22 N VAL A 3 -7.152 -1.917 -3.467 1.00 0.00 N ATOM 23 CA VAL A 3 -8.652 -1.888 -3.634 1.00 0.00 C ATOM 24 C VAL A 3 -9.458 -2.429 -2.453 1.00 0.00 C ATOM 25 O VAL A 3 -10.337 -1.766 -1.937 1.00 0.00 O ATOM 26 CB VAL A 3 -9.031 -2.696 -4.892 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.516 -2.447 -5.256 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.144 -2.232 -6.045 1.00 0.00 C ATOM 0 H VAL A 3 -6.657 -1.928 -4.359 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.912 -0.832 -3.714 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.889 -3.760 -4.704 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.774 -3.022 -6.145 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.151 -2.758 -4.426 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.669 -1.386 -5.453 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.396 -2.792 -6.946 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.304 -1.168 -6.222 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.098 -2.404 -5.791 1.00 0.00 H new ATOM 38 N TYR A 4 -9.119 -3.628 -2.075 1.00 0.00 N ATOM 39 CA TYR A 4 -9.810 -4.295 -0.939 1.00 0.00 C ATOM 40 C TYR A 4 -8.743 -4.654 0.088 1.00 0.00 C ATOM 41 O TYR A 4 -8.946 -4.573 1.285 1.00 0.00 O ATOM 42 CB TYR A 4 -10.502 -5.541 -1.481 1.00 0.00 C ATOM 43 CG TYR A 4 -11.919 -5.167 -1.944 1.00 0.00 C ATOM 44 CD1 TYR A 4 -12.944 -5.022 -1.028 1.00 0.00 C ATOM 45 CD2 TYR A 4 -12.188 -4.967 -3.285 1.00 0.00 C ATOM 46 CE1 TYR A 4 -14.215 -4.683 -1.446 1.00 0.00 C ATOM 47 CE2 TYR A 4 -13.457 -4.627 -3.702 1.00 0.00 C ATOM 48 CZ TYR A 4 -14.479 -4.483 -2.786 1.00 0.00 C ATOM 49 OH TYR A 4 -15.750 -4.143 -3.204 1.00 0.00 O ATOM 0 H TYR A 4 -8.382 -4.182 -2.511 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.560 -3.658 -0.470 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -9.932 -5.956 -2.312 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -10.549 -6.311 -0.710 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -12.749 -5.175 0.023 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -11.397 -5.078 -4.012 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.007 -4.574 -0.720 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -13.653 -4.472 -4.753 1.00 0.00 H new ATOM 0 HH TYR A 4 -15.757 -4.039 -4.178 1.00 0.00 H new ATOM 59 N ILE A 5 -7.625 -5.044 -0.460 1.00 0.00 N ATOM 60 CA ILE A 5 -6.441 -5.445 0.323 1.00 0.00 C ATOM 61 C ILE A 5 -5.762 -4.209 0.992 1.00 0.00 C ATOM 62 O ILE A 5 -6.218 -3.100 0.814 1.00 0.00 O ATOM 63 CB ILE A 5 -5.509 -6.205 -0.681 1.00 0.00 C ATOM 64 CG1 ILE A 5 -4.821 -5.232 -1.665 1.00 0.00 C ATOM 65 CG2 ILE A 5 -6.329 -7.262 -1.475 1.00 0.00 C ATOM 66 CD1 ILE A 5 -3.668 -5.934 -2.403 1.00 0.00 C ATOM 0 H ILE A 5 -7.488 -5.100 -1.469 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.697 -6.096 1.159 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.733 -6.704 -0.101 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.549 -4.860 -2.386 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.440 -4.367 -1.123 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.672 -7.785 -2.170 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.767 -7.979 -0.781 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.123 -6.764 -2.031 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.196 -5.233 -3.091 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.932 -6.283 -1.679 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.058 -6.784 -2.962 1.00 0.00 H new ATOM 78 N PRO A 6 -4.709 -4.417 1.749 1.00 0.00 N ATOM 79 CA PRO A 6 -3.820 -3.337 2.257 1.00 0.00 C ATOM 80 C PRO A 6 -2.803 -2.930 1.196 1.00 0.00 C ATOM 81 O PRO A 6 -2.688 -1.760 0.912 1.00 0.00 O ATOM 82 CB PRO A 6 -3.175 -3.917 3.516 1.00 0.00 C ATOM 83 CG PRO A 6 -3.409 -5.444 3.461 1.00 0.00 C ATOM 84 CD PRO A 6 -4.267 -5.744 2.216 1.00 0.00 C ATOM 0 HA PRO A 6 -4.358 -2.419 2.491 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.110 -3.688 3.548 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.620 -3.488 4.414 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.458 -5.975 3.407 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.914 -5.786 4.364 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.690 -6.263 1.451 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.116 -6.382 2.462 1.00 0.00 H new ATOM 92 N CYS A 7 -2.088 -3.888 0.667 1.00 0.00 N ATOM 93 CA CYS A 7 -1.062 -3.647 -0.397 1.00 0.00 C ATOM 94 C CYS A 7 -0.398 -4.975 -0.771 1.00 0.00 C ATOM 95 O CYS A 7 -0.448 -5.395 -1.911 1.00 0.00 O ATOM 96 CB CYS A 7 0.028 -2.671 0.080 1.00 0.00 C ATOM 97 SG CYS A 7 1.273 -2.305 -1.183 1.00 0.00 S ATOM 0 H CYS A 7 -2.176 -4.867 0.939 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.569 -3.210 -1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.442 -1.740 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.523 -3.091 0.956 1.00 0.00 H new ATOM 102 N THR A 8 0.202 -5.579 0.228 1.00 0.00 N ATOM 103 CA THR A 8 0.925 -6.894 0.112 1.00 0.00 C ATOM 104 C THR A 8 1.754 -7.063 -1.153 1.00 0.00 C ATOM 105 O THR A 8 1.828 -8.128 -1.740 1.00 0.00 O ATOM 106 CB THR A 8 -0.107 -8.040 0.207 1.00 0.00 C ATOM 107 OG1 THR A 8 -1.149 -7.750 -0.714 1.00 0.00 O ATOM 108 CG2 THR A 8 -0.746 -7.967 1.570 1.00 0.00 C ATOM 0 H THR A 8 0.221 -5.193 1.172 1.00 0.00 H new ATOM 0 HA THR A 8 1.641 -6.919 0.934 1.00 0.00 H new ATOM 0 HB THR A 8 0.367 -9.003 0.019 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.763 -7.558 -1.594 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.482 -8.765 1.670 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.020 -8.081 2.337 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.239 -7.002 1.690 1.00 0.00 H new ATOM 116 N VAL A 9 2.359 -5.971 -1.521 1.00 0.00 N ATOM 117 CA VAL A 9 3.215 -5.960 -2.738 1.00 0.00 C ATOM 118 C VAL A 9 4.406 -5.026 -2.483 1.00 0.00 C ATOM 119 O VAL A 9 5.542 -5.462 -2.464 1.00 0.00 O ATOM 120 CB VAL A 9 2.350 -5.479 -3.948 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.244 -5.138 -5.166 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.380 -6.617 -4.363 1.00 0.00 C ATOM 0 H VAL A 9 2.297 -5.080 -1.028 1.00 0.00 H new ATOM 0 HA VAL A 9 3.600 -6.953 -2.968 1.00 0.00 H new ATOM 0 HB VAL A 9 1.801 -4.588 -3.644 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.619 -4.806 -5.995 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.940 -4.344 -4.896 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.804 -6.024 -5.466 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.773 -6.288 -5.207 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.954 -7.498 -4.650 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.730 -6.865 -3.524 1.00 0.00 H new ATOM 132 N THR A 10 4.100 -3.769 -2.294 1.00 0.00 N ATOM 133 CA THR A 10 5.156 -2.740 -2.029 1.00 0.00 C ATOM 134 C THR A 10 5.240 -2.420 -0.535 1.00 0.00 C ATOM 135 O THR A 10 6.198 -1.813 -0.096 1.00 0.00 O ATOM 136 CB THR A 10 4.830 -1.473 -2.836 1.00 0.00 C ATOM 137 OG1 THR A 10 3.476 -1.167 -2.549 1.00 0.00 O ATOM 138 CG2 THR A 10 4.877 -1.760 -4.359 1.00 0.00 C ATOM 0 H THR A 10 3.148 -3.404 -2.312 1.00 0.00 H new ATOM 0 HA THR A 10 6.126 -3.130 -2.338 1.00 0.00 H new ATOM 0 HB THR A 10 5.538 -0.684 -2.583 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.228 -1.558 -1.685 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.643 -0.848 -4.908 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.874 -2.103 -4.634 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.147 -2.530 -4.607 1.00 0.00 H new ATOM 146 N ALA A 11 4.239 -2.836 0.205 1.00 0.00 N ATOM 147 CA ALA A 11 4.194 -2.593 1.681 1.00 0.00 C ATOM 148 C ALA A 11 5.494 -3.027 2.387 1.00 0.00 C ATOM 149 O ALA A 11 5.778 -2.588 3.484 1.00 0.00 O ATOM 150 CB ALA A 11 2.998 -3.366 2.267 1.00 0.00 C ATOM 0 H ALA A 11 3.435 -3.345 -0.162 1.00 0.00 H new ATOM 0 HA ALA A 11 4.085 -1.522 1.848 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.950 -3.200 3.343 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.076 -3.015 1.804 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.121 -4.431 2.069 1.00 0.00 H new ATOM 156 N LEU A 12 6.232 -3.882 1.719 1.00 0.00 N ATOM 157 CA LEU A 12 7.522 -4.411 2.242 1.00 0.00 C ATOM 158 C LEU A 12 8.493 -3.290 2.637 1.00 0.00 C ATOM 159 O LEU A 12 9.102 -3.344 3.687 1.00 0.00 O ATOM 160 CB LEU A 12 8.172 -5.296 1.157 1.00 0.00 C ATOM 161 CG LEU A 12 7.305 -6.559 0.892 1.00 0.00 C ATOM 162 CD1 LEU A 12 7.686 -7.155 -0.479 1.00 0.00 C ATOM 163 CD2 LEU A 12 7.572 -7.616 1.989 1.00 0.00 C ATOM 0 H LEU A 12 5.979 -4.244 0.800 1.00 0.00 H new ATOM 0 HA LEU A 12 7.310 -4.989 3.141 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.286 -4.726 0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.172 -5.594 1.473 1.00 0.00 H new ATOM 0 HG LEU A 12 6.251 -6.281 0.902 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.081 -8.041 -0.671 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.505 -6.416 -1.260 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.741 -7.429 -0.476 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.962 -8.499 1.799 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.626 -7.893 1.978 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.316 -7.201 2.964 1.00 0.00 H new ATOM 175 N LEU A 13 8.597 -2.308 1.775 1.00 0.00 N ATOM 176 CA LEU A 13 9.495 -1.154 2.019 1.00 0.00 C ATOM 177 C LEU A 13 8.791 -0.014 2.780 1.00 0.00 C ATOM 178 O LEU A 13 9.289 1.092 2.849 1.00 0.00 O ATOM 179 CB LEU A 13 10.031 -0.653 0.647 1.00 0.00 C ATOM 180 CG LEU A 13 8.870 -0.179 -0.271 1.00 0.00 C ATOM 181 CD1 LEU A 13 9.141 1.254 -0.812 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.719 -1.158 -1.460 1.00 0.00 C ATOM 0 H LEU A 13 8.082 -2.264 0.895 1.00 0.00 H new ATOM 0 HA LEU A 13 10.319 -1.479 2.653 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.731 0.167 0.805 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.583 -1.454 0.155 1.00 0.00 H new ATOM 0 HG LEU A 13 7.951 -0.161 0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.315 1.564 -1.452 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.232 1.947 0.024 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.066 1.257 -1.388 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.905 -0.826 -2.104 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.647 -1.182 -2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.499 -2.157 -1.083 1.00 0.00 H new ATOM 194 N GLY A 14 7.647 -0.338 3.330 1.00 0.00 N ATOM 195 CA GLY A 14 6.841 0.652 4.108 1.00 0.00 C ATOM 196 C GLY A 14 5.848 1.435 3.245 1.00 0.00 C ATOM 197 O GLY A 14 5.536 2.567 3.564 1.00 0.00 O ATOM 0 H GLY A 14 7.230 -1.267 3.271 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.296 0.129 4.894 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.515 1.353 4.600 1.00 0.00 H new ATOM 201 N CYS A 15 5.378 0.826 2.184 1.00 0.00 N ATOM 202 CA CYS A 15 4.404 1.509 1.282 1.00 0.00 C ATOM 203 C CYS A 15 2.987 1.410 1.867 1.00 0.00 C ATOM 204 O CYS A 15 2.173 0.593 1.481 1.00 0.00 O ATOM 205 CB CYS A 15 4.528 0.840 -0.090 1.00 0.00 C ATOM 206 SG CYS A 15 6.050 1.193 -1.000 1.00 0.00 S ATOM 0 H CYS A 15 5.630 -0.122 1.904 1.00 0.00 H new ATOM 0 HA CYS A 15 4.614 2.574 1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.448 -0.239 0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.681 1.149 -0.702 1.00 0.00 H new ATOM 211 N SER A 16 2.773 2.295 2.809 1.00 0.00 N ATOM 212 CA SER A 16 1.478 2.415 3.546 1.00 0.00 C ATOM 213 C SER A 16 0.373 2.878 2.606 1.00 0.00 C ATOM 214 O SER A 16 0.422 3.965 2.067 1.00 0.00 O ATOM 215 CB SER A 16 1.611 3.432 4.663 1.00 0.00 C ATOM 216 OG SER A 16 2.681 2.954 5.468 1.00 0.00 O ATOM 0 H SER A 16 3.477 2.969 3.109 1.00 0.00 H new ATOM 0 HA SER A 16 1.228 1.436 3.955 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.826 4.425 4.269 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.688 3.510 5.238 1.00 0.00 H new ATOM 0 HG SER A 16 2.827 3.569 6.217 1.00 0.00 H new ATOM 222 N CYS A 17 -0.600 2.028 2.455 1.00 0.00 N ATOM 223 CA CYS A 17 -1.746 2.346 1.559 1.00 0.00 C ATOM 224 C CYS A 17 -2.568 3.557 2.006 1.00 0.00 C ATOM 225 O CYS A 17 -2.761 3.809 3.180 1.00 0.00 O ATOM 226 CB CYS A 17 -2.647 1.125 1.478 1.00 0.00 C ATOM 227 SG CYS A 17 -4.032 1.220 0.317 1.00 0.00 S ATOM 0 H CYS A 17 -0.652 1.120 2.916 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.329 2.607 0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.034 0.265 1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.048 0.930 2.473 1.00 0.00 H new ATOM 232 N SER A 18 -3.016 4.259 1.001 1.00 0.00 N ATOM 233 CA SER A 18 -3.846 5.489 1.161 1.00 0.00 C ATOM 234 C SER A 18 -4.764 5.459 -0.059 1.00 0.00 C ATOM 235 O SER A 18 -4.269 5.286 -1.155 1.00 0.00 O ATOM 236 CB SER A 18 -2.944 6.739 1.130 1.00 0.00 C ATOM 237 OG SER A 18 -1.949 6.495 2.115 1.00 0.00 O ATOM 0 H SER A 18 -2.830 4.017 0.028 1.00 0.00 H new ATOM 0 HA SER A 18 -4.395 5.523 2.102 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.499 6.881 0.145 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.511 7.642 1.356 1.00 0.00 H new ATOM 0 HG SER A 18 -1.332 7.255 2.152 1.00 0.00 H new ATOM 243 N ASN A 19 -6.051 5.622 0.152 1.00 0.00 N ATOM 244 CA ASN A 19 -7.065 5.608 -0.961 1.00 0.00 C ATOM 245 C ASN A 19 -6.793 4.427 -1.912 1.00 0.00 C ATOM 246 O ASN A 19 -6.869 4.525 -3.121 1.00 0.00 O ATOM 247 CB ASN A 19 -7.018 6.962 -1.755 1.00 0.00 C ATOM 248 CG ASN A 19 -5.611 7.388 -2.189 1.00 0.00 C ATOM 249 OD1 ASN A 19 -5.133 7.022 -3.245 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.918 8.162 -1.402 1.00 0.00 N ATOM 0 H ASN A 19 -6.454 5.769 1.077 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.058 5.490 -0.528 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.648 6.873 -2.640 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.449 7.749 -1.135 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.980 8.457 -1.674 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.314 8.473 -0.515 1.00 0.00 H new ATOM 257 N ARG A 20 -6.477 3.332 -1.268 1.00 0.00 N ATOM 258 CA ARG A 20 -6.161 2.038 -1.946 1.00 0.00 C ATOM 259 C ARG A 20 -5.012 2.164 -2.963 1.00 0.00 C ATOM 260 O ARG A 20 -5.048 1.629 -4.053 1.00 0.00 O ATOM 261 CB ARG A 20 -7.456 1.508 -2.621 1.00 0.00 C ATOM 262 CG ARG A 20 -8.298 0.767 -1.530 1.00 0.00 C ATOM 263 CD ARG A 20 -9.732 1.331 -1.515 1.00 0.00 C ATOM 264 NE ARG A 20 -10.230 1.347 -0.105 1.00 0.00 N ATOM 265 CZ ARG A 20 -9.798 2.227 0.768 1.00 0.00 C ATOM 266 NH1 ARG A 20 -8.908 3.122 0.427 1.00 0.00 N ATOM 267 NH2 ARG A 20 -10.282 2.177 1.977 1.00 0.00 N ATOM 0 H ARG A 20 -6.423 3.282 -0.251 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.812 1.329 -1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.027 2.331 -3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.210 0.831 -3.439 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.319 -0.303 -1.737 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.836 0.894 -0.551 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.746 2.338 -1.931 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.384 0.720 -2.139 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.923 0.657 0.186 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.543 3.141 -0.525 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.579 3.801 1.113 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.975 1.469 2.220 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.968 2.846 2.680 1.00 0.00 H new ATOM 281 N VAL A 21 -4.025 2.913 -2.542 1.00 0.00 N ATOM 282 CA VAL A 21 -2.792 3.160 -3.355 1.00 0.00 C ATOM 283 C VAL A 21 -1.610 3.017 -2.374 1.00 0.00 C ATOM 284 O VAL A 21 -1.465 3.846 -1.496 1.00 0.00 O ATOM 285 CB VAL A 21 -2.838 4.591 -3.963 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.484 4.919 -4.644 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.940 4.646 -5.041 1.00 0.00 C ATOM 0 H VAL A 21 -4.023 3.381 -1.636 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.700 2.461 -4.186 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.039 5.308 -3.167 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.523 5.923 -5.068 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.684 4.868 -3.906 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.292 4.197 -5.438 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.978 5.647 -5.472 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.719 3.922 -5.825 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.903 4.409 -4.589 1.00 0.00 H new ATOM 297 N CYS A 22 -0.806 1.990 -2.538 1.00 0.00 N ATOM 298 CA CYS A 22 0.375 1.772 -1.628 1.00 0.00 C ATOM 299 C CYS A 22 1.214 3.077 -1.585 1.00 0.00 C ATOM 300 O CYS A 22 1.578 3.596 -2.623 1.00 0.00 O ATOM 301 CB CYS A 22 1.204 0.613 -2.184 1.00 0.00 C ATOM 302 SG CYS A 22 0.448 -1.006 -2.499 1.00 0.00 S ATOM 0 H CYS A 22 -0.916 1.286 -3.268 1.00 0.00 H new ATOM 0 HA CYS A 22 0.053 1.527 -0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.637 0.952 -3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.031 0.451 -1.493 1.00 0.00 H new ATOM 307 N TYR A 23 1.491 3.563 -0.395 1.00 0.00 N ATOM 308 CA TYR A 23 2.285 4.835 -0.228 1.00 0.00 C ATOM 309 C TYR A 23 3.400 4.840 0.846 1.00 0.00 C ATOM 310 O TYR A 23 3.103 4.761 2.022 1.00 0.00 O ATOM 311 CB TYR A 23 1.275 5.963 0.092 1.00 0.00 C ATOM 312 CG TYR A 23 1.250 7.014 -1.011 1.00 0.00 C ATOM 313 CD1 TYR A 23 2.144 8.062 -0.993 1.00 0.00 C ATOM 314 CD2 TYR A 23 0.326 6.926 -2.028 1.00 0.00 C ATOM 315 CE1 TYR A 23 2.113 9.014 -1.985 1.00 0.00 C ATOM 316 CE2 TYR A 23 0.294 7.876 -3.020 1.00 0.00 C ATOM 317 CZ TYR A 23 1.188 8.928 -3.007 1.00 0.00 C ATOM 318 OH TYR A 23 1.156 9.882 -4.004 1.00 0.00 O ATOM 0 H TYR A 23 1.199 3.129 0.481 1.00 0.00 H new ATOM 0 HA TYR A 23 2.828 4.966 -1.164 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.279 5.538 0.215 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.540 6.433 1.039 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.871 8.136 -0.198 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.377 6.106 -2.046 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.816 9.834 -1.965 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.434 7.799 -3.814 1.00 0.00 H new ATOM 0 HH TYR A 23 0.444 9.665 -4.641 1.00 0.00 H new ATOM 328 N ASN A 24 4.641 4.942 0.433 1.00 0.00 N ATOM 329 CA ASN A 24 5.791 4.967 1.405 1.00 0.00 C ATOM 330 C ASN A 24 6.249 6.433 1.399 1.00 0.00 C ATOM 331 O ASN A 24 7.405 6.741 1.170 1.00 0.00 O ATOM 332 CB ASN A 24 6.935 4.046 0.905 1.00 0.00 C ATOM 333 CG ASN A 24 8.034 3.925 1.950 1.00 0.00 C ATOM 334 OD1 ASN A 24 9.189 3.507 1.531 1.00 0.00 O flip ATOM 335 ND2 ASN A 24 7.870 4.193 3.124 1.00 0.00 N flip ATOM 0 H ASN A 24 4.913 5.010 -0.548 1.00 0.00 H new ATOM 0 HA ASN A 24 5.513 4.615 2.398 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.537 3.058 0.675 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.350 4.446 -0.020 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.961 4.521 3.450 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.641 4.090 3.783 1.00 0.00 H new ATOM 342 N GLY A 25 5.302 7.301 1.659 1.00 0.00 N ATOM 343 CA GLY A 25 5.556 8.761 1.682 1.00 0.00 C ATOM 344 C GLY A 25 5.302 9.226 0.238 1.00 0.00 C ATOM 345 O GLY A 25 4.687 10.244 -0.012 1.00 0.00 O ATOM 0 H GLY A 25 4.337 7.042 1.861 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.892 9.267 2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.577 8.980 1.995 1.00 0.00 H new ATOM 349 N ILE A 26 5.815 8.418 -0.654 1.00 0.00 N ATOM 350 CA ILE A 26 5.724 8.597 -2.122 1.00 0.00 C ATOM 351 C ILE A 26 5.110 7.265 -2.594 1.00 0.00 C ATOM 352 O ILE A 26 5.333 6.256 -1.953 1.00 0.00 O ATOM 353 CB ILE A 26 7.137 8.785 -2.690 1.00 0.00 C ATOM 354 CG1 ILE A 26 8.169 7.833 -1.996 1.00 0.00 C ATOM 355 CG2 ILE A 26 7.554 10.246 -2.475 1.00 0.00 C ATOM 356 CD1 ILE A 26 9.354 7.567 -2.940 1.00 0.00 C ATOM 0 H ILE A 26 6.332 7.579 -0.391 1.00 0.00 H new ATOM 0 HA ILE A 26 5.139 9.461 -2.437 1.00 0.00 H new ATOM 0 HB ILE A 26 7.126 8.538 -3.752 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.525 8.282 -1.069 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.687 6.892 -1.729 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.557 10.400 -2.873 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.854 10.904 -2.991 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.547 10.473 -1.409 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.068 6.904 -2.450 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.992 7.098 -3.855 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.843 8.510 -3.184 1.00 0.00 H new ATOM 368 N PRO A 27 4.368 7.253 -3.674 1.00 0.00 N ATOM 369 CA PRO A 27 3.605 6.047 -4.087 1.00 0.00 C ATOM 370 C PRO A 27 4.561 4.892 -4.430 1.00 0.00 C ATOM 371 O PRO A 27 5.766 5.050 -4.441 1.00 0.00 O ATOM 372 CB PRO A 27 2.775 6.478 -5.269 1.00 0.00 C ATOM 373 CG PRO A 27 3.393 7.744 -5.775 1.00 0.00 C ATOM 374 CD PRO A 27 4.173 8.379 -4.625 1.00 0.00 C ATOM 0 HA PRO A 27 2.966 5.668 -3.290 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.772 5.710 -6.043 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.737 6.641 -4.977 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.055 7.536 -6.616 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.623 8.426 -6.136 1.00 0.00 H new ATOM 0 HD2 PRO A 27 5.125 8.788 -4.963 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.618 9.199 -4.168 1.00 0.00 H new ATOM 382 N CYS A 28 3.971 3.761 -4.702 1.00 0.00 N ATOM 383 CA CYS A 28 4.753 2.537 -5.055 1.00 0.00 C ATOM 384 C CYS A 28 3.926 1.689 -6.027 1.00 0.00 C ATOM 385 O CYS A 28 4.163 0.505 -6.174 1.00 0.00 O ATOM 386 CB CYS A 28 5.047 1.741 -3.764 1.00 0.00 C ATOM 387 SG CYS A 28 5.544 2.663 -2.288 1.00 0.00 S ATOM 0 H CYS A 28 2.960 3.629 -4.695 1.00 0.00 H new ATOM 0 HA CYS A 28 5.697 2.807 -5.528 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.153 1.169 -3.514 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.834 1.021 -3.988 1.00 0.00 H new ATOM 392 N ALA A 29 2.975 2.330 -6.665 1.00 0.00 N ATOM 393 CA ALA A 29 2.076 1.640 -7.644 1.00 0.00 C ATOM 394 C ALA A 29 1.273 0.554 -6.909 1.00 0.00 C ATOM 395 O ALA A 29 1.329 0.470 -5.697 1.00 0.00 O ATOM 396 CB ALA A 29 2.931 1.007 -8.775 1.00 0.00 C ATOM 0 H ALA A 29 2.781 3.324 -6.545 1.00 0.00 H new ATOM 0 HA ALA A 29 1.385 2.358 -8.087 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.277 0.505 -9.488 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.493 1.788 -9.287 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.624 0.283 -8.346 1.00 0.00 H new ATOM 402 N GLU A 30 0.555 -0.234 -7.671 1.00 0.00 N ATOM 403 CA GLU A 30 -0.290 -1.345 -7.122 1.00 0.00 C ATOM 404 C GLU A 30 -1.380 -0.797 -6.191 1.00 0.00 C ATOM 405 O GLU A 30 -1.103 -0.204 -5.166 1.00 0.00 O ATOM 406 CB GLU A 30 0.604 -2.362 -6.339 1.00 0.00 C ATOM 407 CG GLU A 30 -0.261 -3.489 -5.714 1.00 0.00 C ATOM 408 CD GLU A 30 -1.085 -4.213 -6.794 1.00 0.00 C ATOM 409 OE1 GLU A 30 -0.490 -5.040 -7.467 1.00 0.00 O ATOM 410 OE2 GLU A 30 -2.261 -3.897 -6.886 1.00 0.00 O ATOM 0 H GLU A 30 0.518 -0.151 -8.687 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.770 -1.851 -7.960 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.344 -2.796 -7.012 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.153 -1.841 -5.554 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.382 -4.204 -5.201 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.929 -3.066 -4.964 1.00 0.00 H new TER 417 GLU A 30