USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 360 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 8 THR OG1 : rot 180:sc= 0.00767 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= -0.28 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.1 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0711 K(o=-0.071,f=-1.9!) USER MOD Single : A 18 ASN : amide:sc= -0.0623 K(o=-0.062,f=-1.3!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -3.85 K(o=-3.8,f=-10!) USER MOD Single : B 1 GLU N :NH3+ 180:sc= -0.107 (180deg=-0.107) USER MOD Single : B 3 ASN :FLIP amide:sc= -0.248 F(o=-0.78,f=-0.25) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -0.341 F(o=-1.3,f=-0.34) USER MOD Single : B 9 SER OG : rot 180:sc= -1.1 USER MOD Single : B 26 TYR OH : rot -30:sc= -2.58! USER MOD Single : B 29 LYS NZ :NH3+ 158:sc= -0.606! (180deg=-1.95!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.015 4.021 9.723 1.00 0.00 N ATOM 2 CA GLY A 1 -0.205 3.320 9.228 1.00 0.00 C ATOM 3 C GLY A 1 -0.187 3.275 7.699 1.00 0.00 C ATOM 4 O GLY A 1 0.760 2.817 7.093 1.00 0.00 O ATOM 0 H1 GLY A 1 1.001 4.050 10.762 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.863 3.511 9.403 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.033 4.991 9.349 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.244 2.308 9.631 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.100 3.836 9.576 1.00 0.00 H new ATOM 10 N ILE A 2 -1.229 3.745 7.070 1.00 0.00 N ATOM 11 CA ILE A 2 -1.272 3.728 5.581 1.00 0.00 C ATOM 12 C ILE A 2 -0.397 4.854 5.031 1.00 0.00 C ATOM 13 O ILE A 2 0.079 5.699 5.764 1.00 0.00 O ATOM 14 CB ILE A 2 -2.716 3.918 5.114 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.793 3.719 3.597 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.184 5.329 5.468 1.00 0.00 C ATOM 17 CD1 ILE A 2 -4.229 3.372 3.200 1.00 0.00 C ATOM 0 H ILE A 2 -2.053 4.140 7.523 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.897 2.772 5.215 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.357 3.188 5.608 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.472 4.625 3.084 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.117 2.922 3.289 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.213 5.465 5.135 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.130 5.470 6.547 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.543 6.059 4.974 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.284 3.230 2.121 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.534 2.454 3.702 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.894 4.184 3.494 1.00 0.00 H new ATOM 29 N GLY A 3 -0.167 4.867 3.746 1.00 0.00 N ATOM 30 CA GLY A 3 0.690 5.928 3.154 1.00 0.00 C ATOM 31 C GLY A 3 2.131 5.423 3.102 1.00 0.00 C ATOM 32 O GLY A 3 2.465 4.424 3.707 1.00 0.00 O ATOM 0 H GLY A 3 -0.537 4.187 3.082 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.342 6.180 2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.630 6.838 3.750 1.00 0.00 H new ATOM 36 N GLU A 4 2.989 6.093 2.388 1.00 0.00 N ATOM 37 CA GLU A 4 4.400 5.627 2.315 1.00 0.00 C ATOM 38 C GLU A 4 5.082 5.852 3.664 1.00 0.00 C ATOM 39 O GLU A 4 6.217 5.469 3.864 1.00 0.00 O ATOM 40 CB GLU A 4 5.144 6.399 1.225 1.00 0.00 C ATOM 41 CG GLU A 4 4.357 6.319 -0.081 1.00 0.00 C ATOM 42 CD GLU A 4 4.214 7.722 -0.674 1.00 0.00 C ATOM 43 OE1 GLU A 4 5.157 8.488 -0.568 1.00 0.00 O ATOM 44 OE2 GLU A 4 3.163 8.007 -1.227 1.00 0.00 O ATOM 0 H GLU A 4 2.777 6.937 1.855 1.00 0.00 H new ATOM 0 HA GLU A 4 4.417 4.564 2.074 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.270 7.440 1.523 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.142 5.984 1.087 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.868 5.664 -0.787 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.373 5.887 0.100 1.00 0.00 H new ATOM 51 N GLN A 5 4.399 6.467 4.593 1.00 0.00 N ATOM 52 CA GLN A 5 5.010 6.709 5.930 1.00 0.00 C ATOM 53 C GLN A 5 5.762 5.454 6.373 1.00 0.00 C ATOM 54 O GLN A 5 6.796 5.530 7.004 1.00 0.00 O ATOM 55 CB GLN A 5 3.911 7.034 6.944 1.00 0.00 C ATOM 56 CG GLN A 5 3.138 8.270 6.480 1.00 0.00 C ATOM 57 CD GLN A 5 3.012 9.262 7.639 1.00 0.00 C ATOM 58 OE1 GLN A 5 2.038 9.244 8.365 1.00 0.00 O ATOM 59 NE2 GLN A 5 3.962 10.133 7.843 1.00 0.00 N ATOM 0 H GLN A 5 3.445 6.811 4.483 1.00 0.00 H new ATOM 0 HA GLN A 5 5.703 7.548 5.870 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.234 6.186 7.047 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.349 7.213 7.926 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.652 8.739 5.641 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.148 7.981 6.126 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.780 10.148 7.233 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.887 10.799 8.612 1.00 0.00 H new ATOM 68 N CYS A 6 5.255 4.296 6.037 1.00 0.00 N ATOM 69 CA CYS A 6 5.951 3.040 6.431 1.00 0.00 C ATOM 70 C CYS A 6 7.286 2.947 5.686 1.00 0.00 C ATOM 71 O CYS A 6 7.379 2.352 4.631 1.00 0.00 O ATOM 72 CB CYS A 6 5.083 1.833 6.078 1.00 0.00 C ATOM 73 SG CYS A 6 5.392 0.525 7.290 1.00 0.00 S ATOM 0 H CYS A 6 4.392 4.168 5.509 1.00 0.00 H new ATOM 0 HA CYS A 6 6.130 3.048 7.506 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.029 2.111 6.082 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.316 1.480 5.073 1.00 0.00 H new ATOM 78 N CYS A 7 8.321 3.536 6.225 1.00 0.00 N ATOM 79 CA CYS A 7 9.647 3.488 5.544 1.00 0.00 C ATOM 80 C CYS A 7 10.710 2.984 6.524 1.00 0.00 C ATOM 81 O CYS A 7 11.871 2.870 6.187 1.00 0.00 O ATOM 82 CB CYS A 7 10.029 4.892 5.070 1.00 0.00 C ATOM 83 SG CYS A 7 8.945 5.392 3.710 1.00 0.00 S ATOM 0 H CYS A 7 8.305 4.048 7.107 1.00 0.00 H new ATOM 0 HA CYS A 7 9.587 2.814 4.689 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.945 5.600 5.894 1.00 0.00 H new ATOM 0 HB3 CYS A 7 11.069 4.906 4.743 1.00 0.00 H new ATOM 88 N THR A 8 10.326 2.690 7.736 1.00 0.00 N ATOM 89 CA THR A 8 11.320 2.201 8.732 1.00 0.00 C ATOM 90 C THR A 8 11.134 0.698 8.947 1.00 0.00 C ATOM 91 O THR A 8 11.724 0.111 9.831 1.00 0.00 O ATOM 92 CB THR A 8 11.115 2.932 10.061 1.00 0.00 C ATOM 93 OG1 THR A 8 9.729 2.957 10.375 1.00 0.00 O ATOM 94 CG2 THR A 8 11.641 4.364 9.945 1.00 0.00 C ATOM 0 H THR A 8 9.368 2.767 8.079 1.00 0.00 H new ATOM 0 HA THR A 8 12.327 2.394 8.361 1.00 0.00 H new ATOM 0 HB THR A 8 11.658 2.412 10.850 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.595 3.423 11.227 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.494 4.883 10.892 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.704 4.343 9.704 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.100 4.888 9.157 1.00 0.00 H new ATOM 102 N SER A 9 10.317 0.069 8.148 1.00 0.00 N ATOM 103 CA SER A 9 10.098 -1.395 8.315 1.00 0.00 C ATOM 104 C SER A 9 9.106 -1.889 7.260 1.00 0.00 C ATOM 105 O SER A 9 8.729 -1.166 6.359 1.00 0.00 O ATOM 106 CB SER A 9 9.536 -1.666 9.711 1.00 0.00 C ATOM 107 OG SER A 9 8.910 -0.489 10.202 1.00 0.00 O ATOM 0 H SER A 9 9.793 0.504 7.389 1.00 0.00 H new ATOM 0 HA SER A 9 11.045 -1.921 8.194 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.818 -2.485 9.674 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.336 -1.974 10.384 1.00 0.00 H new ATOM 0 HG SER A 9 8.547 -0.660 11.096 1.00 0.00 H new ATOM 113 N ILE A 10 8.682 -3.119 7.364 1.00 0.00 N ATOM 114 CA ILE A 10 7.716 -3.665 6.369 1.00 0.00 C ATOM 115 C ILE A 10 6.311 -3.678 6.976 1.00 0.00 C ATOM 116 O ILE A 10 6.010 -4.464 7.852 1.00 0.00 O ATOM 117 CB ILE A 10 8.123 -5.093 5.999 1.00 0.00 C ATOM 118 CG1 ILE A 10 9.493 -5.071 5.315 1.00 0.00 C ATOM 119 CG2 ILE A 10 7.086 -5.691 5.048 1.00 0.00 C ATOM 120 CD1 ILE A 10 10.024 -6.500 5.185 1.00 0.00 C ATOM 0 H ILE A 10 8.964 -3.770 8.097 1.00 0.00 H new ATOM 0 HA ILE A 10 7.720 -3.040 5.476 1.00 0.00 H new ATOM 0 HB ILE A 10 8.177 -5.701 6.902 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.412 -4.611 4.330 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.190 -4.464 5.893 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.377 -6.708 4.785 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.111 -5.707 5.536 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.029 -5.085 4.144 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.999 -6.483 4.698 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.121 -6.944 6.176 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.331 -7.093 4.588 1.00 0.00 H new ATOM 132 N CYS A 11 5.447 -2.812 6.519 1.00 0.00 N ATOM 133 CA CYS A 11 4.064 -2.777 7.075 1.00 0.00 C ATOM 134 C CYS A 11 3.306 -4.035 6.645 1.00 0.00 C ATOM 135 O CYS A 11 2.952 -4.197 5.494 1.00 0.00 O ATOM 136 CB CYS A 11 3.337 -1.534 6.556 1.00 0.00 C ATOM 137 SG CYS A 11 3.555 -0.183 7.732 1.00 0.00 S ATOM 0 H CYS A 11 5.639 -2.129 5.786 1.00 0.00 H new ATOM 0 HA CYS A 11 4.111 -2.740 8.163 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.730 -1.249 5.580 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.277 -1.748 6.422 1.00 0.00 H new ATOM 142 N SER A 12 3.055 -4.929 7.564 1.00 0.00 N ATOM 143 CA SER A 12 2.322 -6.178 7.213 1.00 0.00 C ATOM 144 C SER A 12 1.074 -5.831 6.401 1.00 0.00 C ATOM 145 O SER A 12 0.242 -5.051 6.824 1.00 0.00 O ATOM 146 CB SER A 12 1.906 -6.906 8.491 1.00 0.00 C ATOM 147 OG SER A 12 2.812 -6.579 9.536 1.00 0.00 O ATOM 0 H SER A 12 3.327 -4.847 8.544 1.00 0.00 H new ATOM 0 HA SER A 12 2.974 -6.822 6.622 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.892 -6.621 8.771 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.900 -7.983 8.324 1.00 0.00 H new ATOM 0 HG SER A 12 2.546 -7.043 10.357 1.00 0.00 H new ATOM 153 N LEU A 13 0.935 -6.408 5.242 1.00 0.00 N ATOM 154 CA LEU A 13 -0.261 -6.120 4.403 1.00 0.00 C ATOM 155 C LEU A 13 -1.529 -6.398 5.212 1.00 0.00 C ATOM 156 O LEU A 13 -2.485 -5.651 5.165 1.00 0.00 O ATOM 157 CB LEU A 13 -0.238 -7.025 3.171 1.00 0.00 C ATOM 158 CG LEU A 13 0.668 -6.413 2.103 1.00 0.00 C ATOM 159 CD1 LEU A 13 0.175 -5.009 1.753 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.096 -6.330 2.642 1.00 0.00 C ATOM 0 H LEU A 13 1.599 -7.068 4.838 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.249 -5.075 4.093 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.122 -8.017 3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.248 -7.148 2.779 1.00 0.00 H new ATOM 0 HG LEU A 13 0.647 -7.036 1.208 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.823 -4.575 0.991 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.845 -5.066 1.372 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.195 -4.383 2.645 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.746 -5.894 1.884 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.112 -5.706 3.536 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.449 -7.330 2.891 1.00 0.00 H new ATOM 172 N TYR A 14 -1.539 -7.475 5.950 1.00 0.00 N ATOM 173 CA TYR A 14 -2.739 -7.820 6.769 1.00 0.00 C ATOM 174 C TYR A 14 -3.312 -6.552 7.407 1.00 0.00 C ATOM 175 O TYR A 14 -4.511 -6.369 7.477 1.00 0.00 O ATOM 176 CB TYR A 14 -2.335 -8.808 7.867 1.00 0.00 C ATOM 177 CG TYR A 14 -3.542 -9.142 8.709 1.00 0.00 C ATOM 178 CD1 TYR A 14 -4.591 -9.890 8.162 1.00 0.00 C ATOM 179 CD2 TYR A 14 -3.613 -8.705 10.037 1.00 0.00 C ATOM 180 CE1 TYR A 14 -5.709 -10.200 8.942 1.00 0.00 C ATOM 181 CE2 TYR A 14 -4.731 -9.014 10.816 1.00 0.00 C ATOM 182 CZ TYR A 14 -5.781 -9.762 10.269 1.00 0.00 C ATOM 183 OH TYR A 14 -6.884 -10.068 11.039 1.00 0.00 O ATOM 0 H TYR A 14 -0.764 -8.135 6.022 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.497 -8.273 6.129 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.925 -9.715 7.423 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.551 -8.376 8.490 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.537 -10.228 7.138 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.803 -8.129 10.460 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.518 -10.778 8.520 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.785 -8.676 11.840 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.772 -9.689 11.936 1.00 0.00 H new ATOM 193 N GLN A 15 -2.468 -5.672 7.872 1.00 0.00 N ATOM 194 CA GLN A 15 -2.962 -4.422 8.500 1.00 0.00 C ATOM 195 C GLN A 15 -3.603 -3.532 7.432 1.00 0.00 C ATOM 196 O GLN A 15 -4.667 -2.980 7.627 1.00 0.00 O ATOM 197 CB GLN A 15 -1.779 -3.696 9.132 1.00 0.00 C ATOM 198 CG GLN A 15 -1.735 -4.004 10.629 1.00 0.00 C ATOM 199 CD GLN A 15 -0.784 -3.029 11.327 1.00 0.00 C ATOM 200 OE1 GLN A 15 -0.581 -1.923 10.864 1.00 0.00 O ATOM 201 NE2 GLN A 15 -0.191 -3.393 12.431 1.00 0.00 N ATOM 0 H GLN A 15 -1.453 -5.769 7.842 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.706 -4.654 9.262 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.850 -4.010 8.657 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.870 -2.622 8.973 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.734 -3.922 11.057 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.403 -5.030 10.790 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.361 -4.321 12.819 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.443 -2.750 12.906 1.00 0.00 H new ATOM 210 N LEU A 16 -2.962 -3.389 6.304 1.00 0.00 N ATOM 211 CA LEU A 16 -3.531 -2.534 5.224 1.00 0.00 C ATOM 212 C LEU A 16 -4.788 -3.199 4.653 1.00 0.00 C ATOM 213 O LEU A 16 -5.533 -2.598 3.906 1.00 0.00 O ATOM 214 CB LEU A 16 -2.493 -2.368 4.109 1.00 0.00 C ATOM 215 CG LEU A 16 -1.638 -1.122 4.367 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.262 -1.045 5.849 1.00 0.00 C ATOM 217 CD2 LEU A 16 -0.360 -1.205 3.528 1.00 0.00 C ATOM 0 H LEU A 16 -2.068 -3.828 6.084 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.790 -1.557 5.632 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.857 -3.251 4.059 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.994 -2.282 3.145 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.207 -0.233 4.093 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.655 -0.157 6.025 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.168 -0.990 6.452 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.695 -1.933 6.127 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.252 -0.321 3.708 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.201 -2.097 3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.621 -1.256 2.471 1.00 0.00 H new ATOM 229 N GLU A 17 -5.025 -4.437 4.994 1.00 0.00 N ATOM 230 CA GLU A 17 -6.229 -5.140 4.463 1.00 0.00 C ATOM 231 C GLU A 17 -7.497 -4.531 5.063 1.00 0.00 C ATOM 232 O GLU A 17 -8.555 -4.571 4.468 1.00 0.00 O ATOM 233 CB GLU A 17 -6.158 -6.621 4.827 1.00 0.00 C ATOM 234 CG GLU A 17 -5.274 -7.351 3.816 1.00 0.00 C ATOM 235 CD GLU A 17 -5.964 -8.643 3.374 1.00 0.00 C ATOM 236 OE1 GLU A 17 -6.811 -9.120 4.109 1.00 0.00 O ATOM 237 OE2 GLU A 17 -5.631 -9.134 2.307 1.00 0.00 O ATOM 0 H GLU A 17 -4.438 -4.992 5.617 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.256 -5.029 3.379 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.754 -6.741 5.832 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.158 -7.054 4.831 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.087 -6.712 2.953 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.305 -7.577 4.261 1.00 0.00 H new ATOM 244 N ASN A 18 -7.404 -3.971 6.237 1.00 0.00 N ATOM 245 CA ASN A 18 -8.610 -3.365 6.869 1.00 0.00 C ATOM 246 C ASN A 18 -9.070 -2.160 6.045 1.00 0.00 C ATOM 247 O ASN A 18 -10.207 -1.740 6.125 1.00 0.00 O ATOM 248 CB ASN A 18 -8.266 -2.908 8.286 1.00 0.00 C ATOM 249 CG ASN A 18 -8.126 -4.128 9.197 1.00 0.00 C ATOM 250 OD1 ASN A 18 -8.835 -5.102 9.041 1.00 0.00 O ATOM 251 ND2 ASN A 18 -7.236 -4.117 10.151 1.00 0.00 N ATOM 0 H ASN A 18 -6.547 -3.907 6.786 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.409 -4.105 6.907 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.337 -2.337 8.280 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -9.045 -2.246 8.665 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.136 -4.926 10.765 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.640 -3.300 10.283 1.00 0.00 H new ATOM 258 N TYR A 19 -8.194 -1.599 5.259 1.00 0.00 N ATOM 259 CA TYR A 19 -8.582 -0.418 4.435 1.00 0.00 C ATOM 260 C TYR A 19 -9.125 -0.881 3.079 1.00 0.00 C ATOM 261 O TYR A 19 -9.273 -0.097 2.163 1.00 0.00 O ATOM 262 CB TYR A 19 -7.358 0.473 4.213 1.00 0.00 C ATOM 263 CG TYR A 19 -6.650 0.693 5.527 1.00 0.00 C ATOM 264 CD1 TYR A 19 -7.366 1.139 6.645 1.00 0.00 C ATOM 265 CD2 TYR A 19 -5.274 0.453 5.628 1.00 0.00 C ATOM 266 CE1 TYR A 19 -6.708 1.344 7.861 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.617 0.658 6.845 1.00 0.00 C ATOM 268 CZ TYR A 19 -5.333 1.103 7.962 1.00 0.00 C ATOM 269 OH TYR A 19 -4.683 1.304 9.163 1.00 0.00 O ATOM 0 H TYR A 19 -7.227 -1.906 5.151 1.00 0.00 H new ATOM 0 HA TYR A 19 -9.356 0.143 4.959 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.681 0.007 3.497 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.663 1.429 3.788 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -8.427 1.325 6.568 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.721 0.110 4.766 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.261 1.688 8.723 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.556 0.473 6.923 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.732 1.089 9.060 1.00 0.00 H new ATOM 279 N CYS A 20 -9.426 -2.144 2.940 1.00 0.00 N ATOM 280 CA CYS A 20 -9.962 -2.637 1.638 1.00 0.00 C ATOM 281 C CYS A 20 -11.266 -1.895 1.325 1.00 0.00 C ATOM 282 O CYS A 20 -11.850 -1.250 2.173 1.00 0.00 O ATOM 283 CB CYS A 20 -10.186 -4.164 1.721 1.00 0.00 C ATOM 284 SG CYS A 20 -11.616 -4.700 0.734 1.00 0.00 S ATOM 0 H CYS A 20 -9.325 -2.852 3.667 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.253 -2.444 0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.292 -4.681 1.373 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.336 -4.452 2.762 1.00 0.00 H new ATOM 289 N ASN A 21 -11.717 -1.988 0.109 1.00 0.00 N ATOM 290 CA ASN A 21 -12.977 -1.297 -0.281 1.00 0.00 C ATOM 291 C ASN A 21 -14.178 -2.102 0.225 1.00 0.00 C ATOM 292 O ASN A 21 -13.959 -3.091 0.904 1.00 0.00 O ATOM 293 CB ASN A 21 -13.042 -1.188 -1.805 1.00 0.00 C ATOM 294 CG ASN A 21 -12.595 0.207 -2.238 1.00 0.00 C ATOM 295 OD1 ASN A 21 -11.661 0.758 -1.691 1.00 0.00 O ATOM 296 ND2 ASN A 21 -13.231 0.802 -3.205 1.00 0.00 N ATOM 0 H ASN A 21 -11.265 -2.516 -0.638 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.998 -0.300 0.158 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.403 -1.944 -2.261 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.058 -1.379 -2.150 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.946 1.734 -3.506 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -14.015 0.336 -3.662 1.00 0.00 H new TER 303 ASN A 21 ATOM 304 N GLU B 1 16.900 -5.853 -5.166 1.00 0.00 N ATOM 305 CA GLU B 1 16.140 -6.921 -4.455 1.00 0.00 C ATOM 306 C GLU B 1 14.672 -6.507 -4.331 1.00 0.00 C ATOM 307 O GLU B 1 13.844 -7.271 -3.877 1.00 0.00 O ATOM 308 CB GLU B 1 16.728 -7.121 -3.056 1.00 0.00 C ATOM 309 CG GLU B 1 17.484 -8.451 -3.003 1.00 0.00 C ATOM 310 CD GLU B 1 18.177 -8.592 -1.646 1.00 0.00 C ATOM 311 OE1 GLU B 1 19.028 -7.770 -1.350 1.00 0.00 O ATOM 312 OE2 GLU B 1 17.844 -9.519 -0.927 1.00 0.00 O ATOM 0 H1 GLU B 1 17.898 -6.134 -5.250 1.00 0.00 H new ATOM 0 H2 GLU B 1 16.498 -5.714 -6.115 1.00 0.00 H new ATOM 0 H3 GLU B 1 16.835 -4.965 -4.629 1.00 0.00 H new ATOM 0 HA GLU B 1 16.211 -7.851 -5.018 1.00 0.00 H new ATOM 0 HB2 GLU B 1 17.401 -6.299 -2.812 1.00 0.00 H new ATOM 0 HB3 GLU B 1 15.932 -7.113 -2.311 1.00 0.00 H new ATOM 0 HG2 GLU B 1 16.794 -9.280 -3.158 1.00 0.00 H new ATOM 0 HG3 GLU B 1 18.220 -8.495 -3.805 1.00 0.00 H new ATOM 321 N VAL B 2 14.347 -5.304 -4.730 1.00 0.00 N ATOM 322 CA VAL B 2 12.934 -4.833 -4.635 1.00 0.00 C ATOM 323 C VAL B 2 12.318 -5.314 -3.318 1.00 0.00 C ATOM 324 O VAL B 2 11.418 -6.130 -3.304 1.00 0.00 O ATOM 325 CB VAL B 2 12.125 -5.386 -5.811 1.00 0.00 C ATOM 326 CG1 VAL B 2 12.288 -6.905 -5.883 1.00 0.00 C ATOM 327 CG2 VAL B 2 10.647 -5.041 -5.612 1.00 0.00 C ATOM 0 H VAL B 2 15.002 -4.626 -5.119 1.00 0.00 H new ATOM 0 HA VAL B 2 12.916 -3.744 -4.666 1.00 0.00 H new ATOM 0 HB VAL B 2 12.485 -4.943 -6.739 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.710 -7.294 -6.722 1.00 0.00 H new ATOM 0 HG12 VAL B 2 13.341 -7.152 -6.022 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.930 -7.354 -4.957 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.066 -5.433 -6.447 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.291 -5.486 -4.683 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.529 -3.958 -5.564 1.00 0.00 H new ATOM 337 N ASN B 3 12.801 -4.818 -2.213 1.00 0.00 N ATOM 338 CA ASN B 3 12.251 -5.249 -0.895 1.00 0.00 C ATOM 339 C ASN B 3 10.759 -4.910 -0.821 1.00 0.00 C ATOM 340 O ASN B 3 10.211 -4.272 -1.697 1.00 0.00 O ATOM 341 CB ASN B 3 12.996 -4.523 0.226 1.00 0.00 C ATOM 342 CG ASN B 3 13.706 -5.547 1.115 1.00 0.00 C ATOM 343 OD1 ASN B 3 13.120 -6.681 1.380 1.00 0.00 O flip ATOM 344 ND2 ASN B 3 14.808 -5.311 1.572 1.00 0.00 N flip ATOM 0 H ASN B 3 13.554 -4.132 -2.165 1.00 0.00 H new ATOM 0 HA ASN B 3 12.380 -6.326 -0.783 1.00 0.00 H new ATOM 0 HB2 ASN B 3 13.721 -3.827 -0.196 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.297 -3.934 0.819 1.00 0.00 H new ATOM 0 HD21 ASN B 3 15.267 -4.424 1.365 1.00 0.00 H new ATOM 0 HD22 ASN B 3 15.274 -6.000 2.162 1.00 0.00 H new ATOM 351 N GLN B 4 10.100 -5.336 0.223 1.00 0.00 N ATOM 352 CA GLN B 4 8.645 -5.043 0.361 1.00 0.00 C ATOM 353 C GLN B 4 8.457 -3.782 1.208 1.00 0.00 C ATOM 354 O GLN B 4 7.402 -3.546 1.763 1.00 0.00 O ATOM 355 CB GLN B 4 7.952 -6.224 1.046 1.00 0.00 C ATOM 356 CG GLN B 4 6.856 -6.776 0.133 1.00 0.00 C ATOM 357 CD GLN B 4 6.131 -7.923 0.840 1.00 0.00 C ATOM 358 OE1 GLN B 4 5.097 -7.720 1.445 1.00 0.00 O ATOM 359 NE2 GLN B 4 6.633 -9.127 0.791 1.00 0.00 N ATOM 0 H GLN B 4 10.508 -5.875 0.987 1.00 0.00 H new ATOM 0 HA GLN B 4 8.210 -4.886 -0.626 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.679 -7.004 1.271 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.522 -5.905 1.996 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.149 -5.987 -0.122 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.291 -7.128 -0.802 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.501 -9.297 0.283 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.157 -9.897 1.261 1.00 0.00 H new ATOM 368 N HIS B 5 9.473 -2.969 1.312 1.00 0.00 N ATOM 369 CA HIS B 5 9.351 -1.725 2.125 1.00 0.00 C ATOM 370 C HIS B 5 8.257 -0.834 1.534 1.00 0.00 C ATOM 371 O HIS B 5 7.537 -1.230 0.637 1.00 0.00 O ATOM 372 CB HIS B 5 10.685 -0.975 2.112 1.00 0.00 C ATOM 373 CG HIS B 5 11.698 -1.736 2.925 1.00 0.00 C ATOM 374 ND1 HIS B 5 11.850 -3.076 3.181 1.00 0.00 N flip ATOM 375 CD2 HIS B 5 12.732 -1.103 3.598 1.00 0.00 C flip ATOM 376 CE1 HIS B 5 12.957 -3.274 3.999 1.00 0.00 C flip ATOM 377 NE2 HIS B 5 13.453 -2.054 4.219 1.00 0.00 N flip ATOM 0 H HIS B 5 10.381 -3.112 0.870 1.00 0.00 H new ATOM 0 HA HIS B 5 9.091 -1.985 3.151 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.039 -0.859 1.088 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.555 0.027 2.520 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.924 -0.040 3.620 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.335 -4.213 4.376 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.278 -1.866 4.789 1.00 0.00 H new ATOM 385 N LEU B 6 8.121 0.366 2.028 1.00 0.00 N ATOM 386 CA LEU B 6 7.071 1.277 1.494 1.00 0.00 C ATOM 387 C LEU B 6 7.590 2.715 1.507 1.00 0.00 C ATOM 388 O LEU B 6 7.405 3.446 2.460 1.00 0.00 O ATOM 389 CB LEU B 6 5.819 1.170 2.363 1.00 0.00 C ATOM 390 CG LEU B 6 5.646 -0.276 2.819 1.00 0.00 C ATOM 391 CD1 LEU B 6 6.495 -0.526 4.067 1.00 0.00 C ATOM 392 CD2 LEU B 6 4.175 -0.542 3.142 1.00 0.00 C ATOM 0 H LEU B 6 8.692 0.755 2.779 1.00 0.00 H new ATOM 0 HA LEU B 6 6.825 0.994 0.471 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.904 1.829 3.227 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.943 1.494 1.801 1.00 0.00 H new ATOM 0 HG LEU B 6 5.968 -0.945 2.021 1.00 0.00 H new ATOM 0 HD11 LEU B 6 6.370 -1.559 4.391 1.00 0.00 H new ATOM 0 HD12 LEU B 6 7.544 -0.343 3.836 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.176 0.145 4.864 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.055 -1.575 3.467 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.850 0.129 3.937 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.570 -0.369 2.252 1.00 0.00 H new ATOM 404 N CYS B 7 8.244 3.123 0.454 1.00 0.00 N ATOM 405 CA CYS B 7 8.783 4.507 0.398 1.00 0.00 C ATOM 406 C CYS B 7 8.935 4.933 -1.064 1.00 0.00 C ATOM 407 O CYS B 7 9.219 4.127 -1.927 1.00 0.00 O ATOM 408 CB CYS B 7 10.149 4.538 1.079 1.00 0.00 C ATOM 409 SG CYS B 7 10.216 5.928 2.235 1.00 0.00 S ATOM 0 H CYS B 7 8.428 2.553 -0.372 1.00 0.00 H new ATOM 0 HA CYS B 7 8.102 5.189 0.907 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.324 3.602 1.609 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.937 4.634 0.332 1.00 0.00 H new ATOM 414 N GLY B 8 8.753 6.192 -1.349 1.00 0.00 N ATOM 415 CA GLY B 8 8.893 6.664 -2.756 1.00 0.00 C ATOM 416 C GLY B 8 7.563 6.496 -3.491 1.00 0.00 C ATOM 417 O GLY B 8 7.525 6.327 -4.694 1.00 0.00 O ATOM 0 H GLY B 8 8.514 6.914 -0.670 1.00 0.00 H new ATOM 0 HA2 GLY B 8 9.198 7.711 -2.770 1.00 0.00 H new ATOM 0 HA3 GLY B 8 9.674 6.098 -3.264 1.00 0.00 H new ATOM 421 N SER B 9 6.470 6.542 -2.779 1.00 0.00 N ATOM 422 CA SER B 9 5.143 6.387 -3.440 1.00 0.00 C ATOM 423 C SER B 9 4.936 4.928 -3.849 1.00 0.00 C ATOM 424 O SER B 9 4.443 4.639 -4.920 1.00 0.00 O ATOM 425 CB SER B 9 5.085 7.275 -4.681 1.00 0.00 C ATOM 426 OG SER B 9 5.977 8.370 -4.518 1.00 0.00 O ATOM 0 H SER B 9 6.439 6.680 -1.769 1.00 0.00 H new ATOM 0 HA SER B 9 4.358 6.681 -2.743 1.00 0.00 H new ATOM 0 HB2 SER B 9 5.355 6.700 -5.567 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.069 7.639 -4.835 1.00 0.00 H new ATOM 0 HG SER B 9 5.943 8.941 -5.314 1.00 0.00 H new ATOM 432 N GLU B 10 5.306 4.004 -3.005 1.00 0.00 N ATOM 433 CA GLU B 10 5.126 2.570 -3.349 1.00 0.00 C ATOM 434 C GLU B 10 4.093 1.948 -2.394 1.00 0.00 C ATOM 435 O GLU B 10 3.730 0.795 -2.525 1.00 0.00 O ATOM 436 CB GLU B 10 6.491 1.863 -3.250 1.00 0.00 C ATOM 437 CG GLU B 10 6.499 0.871 -2.093 1.00 0.00 C ATOM 438 CD GLU B 10 7.909 0.311 -1.897 1.00 0.00 C ATOM 439 OE1 GLU B 10 8.844 1.094 -1.923 1.00 0.00 O ATOM 440 OE2 GLU B 10 8.030 -0.890 -1.725 1.00 0.00 O ATOM 0 H GLU B 10 5.725 4.183 -2.092 1.00 0.00 H new ATOM 0 HA GLU B 10 4.753 2.457 -4.367 1.00 0.00 H new ATOM 0 HB2 GLU B 10 6.706 1.343 -4.184 1.00 0.00 H new ATOM 0 HB3 GLU B 10 7.280 2.602 -3.108 1.00 0.00 H new ATOM 0 HG2 GLU B 10 6.163 1.362 -1.180 1.00 0.00 H new ATOM 0 HG3 GLU B 10 5.800 0.059 -2.294 1.00 0.00 H new ATOM 447 N LEU B 11 3.618 2.703 -1.440 1.00 0.00 N ATOM 448 CA LEU B 11 2.614 2.161 -0.489 1.00 0.00 C ATOM 449 C LEU B 11 1.377 1.716 -1.273 1.00 0.00 C ATOM 450 O LEU B 11 0.772 0.708 -0.976 1.00 0.00 O ATOM 451 CB LEU B 11 2.235 3.262 0.506 1.00 0.00 C ATOM 452 CG LEU B 11 1.591 2.659 1.762 1.00 0.00 C ATOM 453 CD1 LEU B 11 0.480 1.685 1.371 1.00 0.00 C ATOM 454 CD2 LEU B 11 2.652 1.914 2.574 1.00 0.00 C ATOM 0 H LEU B 11 3.885 3.674 -1.281 1.00 0.00 H new ATOM 0 HA LEU B 11 3.023 1.308 0.052 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.123 3.830 0.783 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.543 3.961 0.036 1.00 0.00 H new ATOM 0 HG LEU B 11 1.166 3.465 2.360 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.031 1.264 2.271 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.282 2.213 0.799 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.897 0.882 0.764 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.194 1.486 3.466 1.00 0.00 H new ATOM 0 HD22 LEU B 11 3.080 1.116 1.968 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.439 2.608 2.868 1.00 0.00 H new ATOM 466 N VAL B 12 1.002 2.456 -2.281 1.00 0.00 N ATOM 467 CA VAL B 12 -0.190 2.066 -3.084 1.00 0.00 C ATOM 468 C VAL B 12 -0.017 0.616 -3.538 1.00 0.00 C ATOM 469 O VAL B 12 -0.952 -0.158 -3.558 1.00 0.00 O ATOM 470 CB VAL B 12 -0.324 3.023 -4.289 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.002 2.310 -5.610 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.755 3.565 -4.346 1.00 0.00 C ATOM 0 H VAL B 12 1.469 3.312 -2.582 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.102 2.140 -2.491 1.00 0.00 H new ATOM 0 HB VAL B 12 0.388 3.838 -4.158 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.106 3.012 -6.437 1.00 0.00 H new ATOM 0 HG12 VAL B 12 1.020 1.933 -5.580 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.691 1.478 -5.752 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.854 4.241 -5.195 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.454 2.736 -4.458 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.977 4.104 -3.425 1.00 0.00 H new ATOM 482 N GLU B 13 1.181 0.247 -3.890 1.00 0.00 N ATOM 483 CA GLU B 13 1.431 -1.153 -4.332 1.00 0.00 C ATOM 484 C GLU B 13 1.066 -2.102 -3.192 1.00 0.00 C ATOM 485 O GLU B 13 0.413 -3.107 -3.389 1.00 0.00 O ATOM 486 CB GLU B 13 2.909 -1.323 -4.684 1.00 0.00 C ATOM 487 CG GLU B 13 3.114 -2.661 -5.399 1.00 0.00 C ATOM 488 CD GLU B 13 3.883 -2.431 -6.701 1.00 0.00 C ATOM 489 OE1 GLU B 13 3.739 -1.362 -7.271 1.00 0.00 O ATOM 490 OE2 GLU B 13 4.602 -3.330 -7.108 1.00 0.00 O ATOM 0 H GLU B 13 2.000 0.855 -3.891 1.00 0.00 H new ATOM 0 HA GLU B 13 0.826 -1.377 -5.210 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.238 -0.503 -5.323 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.516 -1.286 -3.779 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.664 -3.349 -4.756 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.150 -3.124 -5.610 1.00 0.00 H new ATOM 497 N ALA B 14 1.479 -1.783 -1.997 1.00 0.00 N ATOM 498 CA ALA B 14 1.151 -2.657 -0.836 1.00 0.00 C ATOM 499 C ALA B 14 -0.367 -2.698 -0.658 1.00 0.00 C ATOM 500 O ALA B 14 -0.930 -3.692 -0.245 1.00 0.00 O ATOM 501 CB ALA B 14 1.799 -2.092 0.430 1.00 0.00 C ATOM 0 H ALA B 14 2.030 -0.954 -1.774 1.00 0.00 H new ATOM 0 HA ALA B 14 1.529 -3.664 -1.014 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.558 -2.732 1.279 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.880 -2.054 0.299 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.420 -1.087 0.615 1.00 0.00 H new ATOM 507 N LEU B 15 -1.033 -1.623 -0.977 1.00 0.00 N ATOM 508 CA LEU B 15 -2.513 -1.593 -0.839 1.00 0.00 C ATOM 509 C LEU B 15 -3.132 -2.413 -1.970 1.00 0.00 C ATOM 510 O LEU B 15 -4.222 -2.935 -1.849 1.00 0.00 O ATOM 511 CB LEU B 15 -3.000 -0.145 -0.925 1.00 0.00 C ATOM 512 CG LEU B 15 -2.726 0.559 0.401 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.431 2.038 0.146 1.00 0.00 C ATOM 514 CD2 LEU B 15 -3.956 0.434 1.301 1.00 0.00 C ATOM 0 H LEU B 15 -0.613 -0.762 -1.328 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.807 -2.014 0.122 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.491 0.374 -1.737 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.066 -0.121 -1.149 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.866 0.098 0.887 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.236 2.539 1.094 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.557 2.129 -0.499 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.290 2.502 -0.339 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.765 0.935 2.250 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.813 0.897 0.812 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.168 -0.620 1.484 1.00 0.00 H new ATOM 526 N GLU B 16 -2.434 -2.539 -3.066 1.00 0.00 N ATOM 527 CA GLU B 16 -2.971 -3.336 -4.200 1.00 0.00 C ATOM 528 C GLU B 16 -3.170 -4.776 -3.729 1.00 0.00 C ATOM 529 O GLU B 16 -3.974 -5.513 -4.263 1.00 0.00 O ATOM 530 CB GLU B 16 -1.976 -3.307 -5.363 1.00 0.00 C ATOM 531 CG GLU B 16 -1.975 -1.916 -6.001 1.00 0.00 C ATOM 532 CD GLU B 16 -0.832 -1.821 -7.013 1.00 0.00 C ATOM 533 OE1 GLU B 16 -0.382 -2.860 -7.468 1.00 0.00 O ATOM 534 OE2 GLU B 16 -0.425 -0.711 -7.316 1.00 0.00 O ATOM 0 H GLU B 16 -1.516 -2.124 -3.223 1.00 0.00 H new ATOM 0 HA GLU B 16 -3.920 -2.919 -4.536 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -0.976 -3.556 -5.006 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -2.246 -4.059 -6.105 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -2.929 -1.730 -6.495 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -1.859 -1.152 -5.233 1.00 0.00 H new ATOM 541 N LEU B 17 -2.441 -5.175 -2.721 1.00 0.00 N ATOM 542 CA LEU B 17 -2.580 -6.559 -2.195 1.00 0.00 C ATOM 543 C LEU B 17 -3.725 -6.594 -1.182 1.00 0.00 C ATOM 544 O LEU B 17 -4.314 -7.625 -0.928 1.00 0.00 O ATOM 545 CB LEU B 17 -1.277 -6.975 -1.508 1.00 0.00 C ATOM 546 CG LEU B 17 -1.468 -8.328 -0.821 1.00 0.00 C ATOM 547 CD1 LEU B 17 -0.170 -9.134 -0.907 1.00 0.00 C ATOM 548 CD2 LEU B 17 -1.829 -8.105 0.649 1.00 0.00 C ATOM 0 H LEU B 17 -1.753 -4.597 -2.239 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.792 -7.246 -3.014 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.472 -7.038 -2.240 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.984 -6.222 -0.776 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.270 -8.876 -1.316 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.307 -10.098 -0.417 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.091 -9.293 -1.953 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.632 -8.586 -0.412 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.966 -9.068 1.140 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -1.026 -7.557 1.142 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -2.753 -7.531 0.714 1.00 0.00 H new ATOM 560 N VAL B 18 -4.048 -5.468 -0.603 1.00 0.00 N ATOM 561 CA VAL B 18 -5.156 -5.430 0.388 1.00 0.00 C ATOM 562 C VAL B 18 -6.391 -6.088 -0.225 1.00 0.00 C ATOM 563 O VAL B 18 -6.678 -7.244 0.021 1.00 0.00 O ATOM 564 CB VAL B 18 -5.466 -3.974 0.750 1.00 0.00 C ATOM 565 CG1 VAL B 18 -6.825 -3.891 1.447 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.381 -3.449 1.693 1.00 0.00 C ATOM 0 H VAL B 18 -3.590 -4.573 -0.776 1.00 0.00 H new ATOM 0 HA VAL B 18 -4.867 -5.967 1.292 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.491 -3.373 -0.159 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -7.040 -2.853 1.702 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -7.600 -4.269 0.780 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -6.805 -4.492 2.356 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.596 -2.413 1.954 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.362 -4.055 2.599 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.411 -3.505 1.199 1.00 0.00 H new ATOM 576 N CYS B 19 -7.117 -5.367 -1.030 1.00 0.00 N ATOM 577 CA CYS B 19 -8.324 -5.958 -1.670 1.00 0.00 C ATOM 578 C CYS B 19 -8.052 -6.132 -3.167 1.00 0.00 C ATOM 579 O CYS B 19 -8.274 -7.186 -3.729 1.00 0.00 O ATOM 580 CB CYS B 19 -9.527 -5.038 -1.448 1.00 0.00 C ATOM 581 SG CYS B 19 -10.845 -5.976 -0.632 1.00 0.00 S ATOM 0 H CYS B 19 -6.928 -4.395 -1.273 1.00 0.00 H new ATOM 0 HA CYS B 19 -8.546 -6.929 -1.228 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.239 -4.183 -0.836 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -9.880 -4.644 -2.401 1.00 0.00 H new ATOM 586 N GLY B 20 -7.547 -5.113 -3.809 1.00 0.00 N ATOM 587 CA GLY B 20 -7.230 -5.226 -5.264 1.00 0.00 C ATOM 588 C GLY B 20 -8.497 -5.070 -6.109 1.00 0.00 C ATOM 589 O GLY B 20 -8.703 -4.062 -6.754 1.00 0.00 O ATOM 0 H GLY B 20 -7.340 -4.207 -3.390 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.505 -4.462 -5.543 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.769 -6.193 -5.467 1.00 0.00 H new ATOM 593 N GLU B 21 -9.338 -6.067 -6.127 1.00 0.00 N ATOM 594 CA GLU B 21 -10.578 -5.979 -6.950 1.00 0.00 C ATOM 595 C GLU B 21 -11.413 -4.780 -6.501 1.00 0.00 C ATOM 596 O GLU B 21 -11.427 -3.749 -7.142 1.00 0.00 O ATOM 597 CB GLU B 21 -11.396 -7.262 -6.779 1.00 0.00 C ATOM 598 CG GLU B 21 -10.927 -8.307 -7.792 1.00 0.00 C ATOM 599 CD GLU B 21 -11.943 -8.405 -8.931 1.00 0.00 C ATOM 600 OE1 GLU B 21 -12.694 -7.460 -9.110 1.00 0.00 O ATOM 601 OE2 GLU B 21 -11.951 -9.422 -9.605 1.00 0.00 O ATOM 0 H GLU B 21 -9.221 -6.938 -5.609 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.306 -5.856 -7.998 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -11.281 -7.646 -5.765 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.456 -7.052 -6.922 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -9.948 -8.033 -8.186 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -10.815 -9.276 -7.306 1.00 0.00 H new ATOM 608 N ARG B 22 -12.109 -4.906 -5.408 1.00 0.00 N ATOM 609 CA ARG B 22 -12.944 -3.770 -4.926 1.00 0.00 C ATOM 610 C ARG B 22 -12.076 -2.518 -4.793 1.00 0.00 C ATOM 611 O ARG B 22 -12.559 -1.406 -4.864 1.00 0.00 O ATOM 612 CB ARG B 22 -13.542 -4.122 -3.565 1.00 0.00 C ATOM 613 CG ARG B 22 -15.001 -4.545 -3.744 1.00 0.00 C ATOM 614 CD ARG B 22 -15.210 -5.920 -3.109 1.00 0.00 C ATOM 615 NE ARG B 22 -14.625 -6.966 -3.995 1.00 0.00 N ATOM 616 CZ ARG B 22 -14.430 -8.176 -3.543 1.00 0.00 C ATOM 617 NH1 ARG B 22 -14.747 -8.476 -2.312 1.00 0.00 N ATOM 618 NH2 ARG B 22 -13.916 -9.086 -4.324 1.00 0.00 N ATOM 0 H ARG B 22 -12.137 -5.744 -4.827 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.746 -3.580 -5.639 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -12.972 -4.928 -3.103 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -13.480 -3.264 -2.896 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -15.663 -3.813 -3.281 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -15.255 -4.579 -4.804 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -14.740 -5.955 -2.126 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -16.274 -6.107 -2.960 1.00 0.00 H new ATOM 0 HE ARG B 22 -14.376 -6.736 -4.957 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -15.148 -7.765 -1.701 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -14.594 -9.422 -1.962 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -13.667 -8.852 -5.285 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -13.763 -10.032 -3.973 1.00 0.00 H new ATOM 632 N GLY B 23 -10.798 -2.689 -4.592 1.00 0.00 N ATOM 633 CA GLY B 23 -9.903 -1.506 -4.446 1.00 0.00 C ATOM 634 C GLY B 23 -9.683 -1.223 -2.964 1.00 0.00 C ATOM 635 O GLY B 23 -9.959 -2.047 -2.119 1.00 0.00 O ATOM 0 H GLY B 23 -10.335 -3.595 -4.523 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.949 -1.694 -4.938 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.347 -0.637 -4.932 1.00 0.00 H new ATOM 639 N PHE B 24 -9.189 -0.063 -2.642 1.00 0.00 N ATOM 640 CA PHE B 24 -8.956 0.270 -1.208 1.00 0.00 C ATOM 641 C PHE B 24 -9.224 1.757 -0.976 1.00 0.00 C ATOM 642 O PHE B 24 -9.508 2.500 -1.896 1.00 0.00 O ATOM 643 CB PHE B 24 -7.507 -0.047 -0.825 1.00 0.00 C ATOM 644 CG PHE B 24 -6.613 0.112 -2.032 1.00 0.00 C ATOM 645 CD1 PHE B 24 -6.579 -0.883 -3.015 1.00 0.00 C ATOM 646 CD2 PHE B 24 -5.815 1.254 -2.165 1.00 0.00 C ATOM 647 CE1 PHE B 24 -5.752 -0.736 -4.131 1.00 0.00 C ATOM 648 CE2 PHE B 24 -4.986 1.401 -3.282 1.00 0.00 C ATOM 649 CZ PHE B 24 -4.954 0.406 -4.266 1.00 0.00 C ATOM 0 H PHE B 24 -8.936 0.669 -3.306 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.630 -0.326 -0.593 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.178 0.619 -0.027 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.437 -1.065 -0.440 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.193 -1.766 -2.911 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.839 2.021 -1.406 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.728 -1.504 -4.890 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.370 2.282 -3.385 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.314 0.519 -5.129 1.00 0.00 H new ATOM 659 N PHE B 25 -9.128 2.196 0.247 1.00 0.00 N ATOM 660 CA PHE B 25 -9.368 3.635 0.548 1.00 0.00 C ATOM 661 C PHE B 25 -8.026 4.315 0.812 1.00 0.00 C ATOM 662 O PHE B 25 -7.611 4.472 1.943 1.00 0.00 O ATOM 663 CB PHE B 25 -10.254 3.758 1.788 1.00 0.00 C ATOM 664 CG PHE B 25 -11.696 3.551 1.399 1.00 0.00 C ATOM 665 CD1 PHE B 25 -12.071 2.420 0.666 1.00 0.00 C ATOM 666 CD2 PHE B 25 -12.658 4.494 1.772 1.00 0.00 C ATOM 667 CE1 PHE B 25 -13.411 2.233 0.304 1.00 0.00 C ATOM 668 CE2 PHE B 25 -13.998 4.309 1.411 1.00 0.00 C ATOM 669 CZ PHE B 25 -14.375 3.177 0.677 1.00 0.00 C ATOM 0 H PHE B 25 -8.893 1.619 1.054 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.865 4.111 -0.297 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.958 3.020 2.534 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.127 4.740 2.243 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.327 1.691 0.379 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -12.367 5.366 2.339 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.701 1.361 -0.263 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -14.741 5.039 1.698 1.00 0.00 H new ATOM 0 HZ PHE B 25 -15.409 3.033 0.399 1.00 0.00 H new ATOM 679 N TYR B 26 -7.333 4.708 -0.221 1.00 0.00 N ATOM 680 CA TYR B 26 -6.012 5.362 -0.018 1.00 0.00 C ATOM 681 C TYR B 26 -6.206 6.788 0.499 1.00 0.00 C ATOM 682 O TYR B 26 -6.821 7.618 -0.143 1.00 0.00 O ATOM 683 CB TYR B 26 -5.236 5.396 -1.334 1.00 0.00 C ATOM 684 CG TYR B 26 -3.764 5.456 -1.021 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.253 6.541 -0.305 1.00 0.00 C ATOM 686 CD2 TYR B 26 -2.916 4.423 -1.429 1.00 0.00 C ATOM 687 CE1 TYR B 26 -1.893 6.597 0.003 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.554 4.477 -1.122 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.041 5.565 -0.404 1.00 0.00 C ATOM 690 OH TYR B 26 0.303 5.620 -0.100 1.00 0.00 O ATOM 0 H TYR B 26 -7.624 4.605 -1.193 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.447 4.788 0.717 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.461 4.511 -1.929 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.533 6.262 -1.926 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.911 7.337 0.011 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.313 3.584 -1.981 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.498 7.437 0.555 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -0.897 3.680 -1.438 1.00 0.00 H new ATOM 0 HH TYR B 26 0.590 6.556 -0.055 1.00 0.00 H new ATOM 700 N GLU B 27 -5.678 7.076 1.656 1.00 0.00 N ATOM 701 CA GLU B 27 -5.814 8.443 2.233 1.00 0.00 C ATOM 702 C GLU B 27 -5.103 8.477 3.589 1.00 0.00 C ATOM 703 O GLU B 27 -5.740 8.444 4.624 1.00 0.00 O ATOM 704 CB GLU B 27 -7.297 8.774 2.417 1.00 0.00 C ATOM 705 CG GLU B 27 -7.699 9.880 1.439 1.00 0.00 C ATOM 706 CD GLU B 27 -9.175 10.230 1.637 1.00 0.00 C ATOM 707 OE1 GLU B 27 -9.996 9.337 1.512 1.00 0.00 O ATOM 708 OE2 GLU B 27 -9.458 11.385 1.911 1.00 0.00 O ATOM 0 H GLU B 27 -5.154 6.417 2.232 1.00 0.00 H new ATOM 0 HA GLU B 27 -5.367 9.178 1.564 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -7.903 7.884 2.245 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -7.484 9.094 3.442 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -7.081 10.763 1.599 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -7.527 9.553 0.414 1.00 0.00 H new ATOM 715 N PRO B 28 -3.797 8.529 3.538 1.00 0.00 N ATOM 716 CA PRO B 28 -2.932 8.552 4.739 1.00 0.00 C ATOM 717 C PRO B 28 -3.272 9.755 5.620 1.00 0.00 C ATOM 718 O PRO B 28 -3.180 10.891 5.200 1.00 0.00 O ATOM 719 CB PRO B 28 -1.493 8.654 4.226 1.00 0.00 C ATOM 720 CG PRO B 28 -1.550 8.680 2.687 1.00 0.00 C ATOM 721 CD PRO B 28 -3.025 8.575 2.277 1.00 0.00 C ATOM 0 HA PRO B 28 -3.074 7.659 5.347 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -1.013 9.556 4.607 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -0.901 7.807 4.573 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -1.110 9.600 2.303 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -0.976 7.853 2.268 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -3.322 9.429 1.668 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.201 7.681 1.679 1.00 0.00 H new ATOM 729 N LYS B 29 -3.670 9.504 6.840 1.00 0.00 N ATOM 730 CA LYS B 29 -4.022 10.628 7.765 1.00 0.00 C ATOM 731 C LYS B 29 -3.024 11.772 7.577 1.00 0.00 C ATOM 732 O LYS B 29 -3.444 12.836 7.156 1.00 0.00 O ATOM 733 CB LYS B 29 -3.990 10.185 9.243 1.00 0.00 C ATOM 734 CG LYS B 29 -3.609 8.705 9.386 1.00 0.00 C ATOM 735 CD LYS B 29 -2.155 8.490 8.945 1.00 0.00 C ATOM 736 CE LYS B 29 -1.204 8.905 10.071 1.00 0.00 C ATOM 737 NZ LYS B 29 -1.772 8.500 11.388 1.00 0.00 N ATOM 0 H LYS B 29 -3.767 8.570 7.238 1.00 0.00 H new ATOM 0 HA LYS B 29 -5.034 10.951 7.523 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -3.275 10.799 9.791 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -4.968 10.354 9.694 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -3.734 8.388 10.421 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -4.275 8.090 8.781 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -1.994 7.443 8.688 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -1.947 9.073 8.048 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -0.229 8.439 9.926 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -1.048 9.984 10.048 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -1.008 8.433 12.090 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -2.467 9.209 11.699 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -2.239 7.575 11.295 1.00 0.00 H new TER 751 LYS B 29