USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 5 GLN : amide:sc= 0.283 K(o=0.55,f=1.1) USER MOD Set 1.2: A 19 TYR OH : rot 130:sc= 0.269 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.263 USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 2.3: B 3 ASN : amide:sc= 0.22 X(o=0.48,f=0.25) USER MOD Single : A 8 THR OG1 : rot 141:sc= 1.25 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.187 X(o=-0.19,f=-0.23) USER MOD Single : A 18 ASN : amide:sc= 0.66 K(o=0.66,f=0) USER MOD Single : A 21 ASN : amide:sc= 0.326 K(o=0.33,f=-0.74) USER MOD Single : B 1 PHE N :NH3+ -130:sc= 1.03 (180deg=-0.0843) USER MOD Single : B 4 GLN : amide:sc= 0.683 K(o=0.68,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.254 X(o=-0.25,f=-0.007) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.09 X(o=-1.1,f=-1.6) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 46:sc= 0.123 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.264 3.222 -0.396 1.00 0.00 N ATOM 11 CA ILE A 2 -5.910 2.633 -0.533 1.00 0.00 C ATOM 12 C ILE A 2 -5.558 2.154 -1.952 1.00 0.00 C ATOM 13 O ILE A 2 -4.493 2.503 -2.455 1.00 0.00 O ATOM 14 CB ILE A 2 -5.693 1.534 0.546 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.267 0.935 0.558 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.693 0.365 0.454 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.171 1.984 0.762 1.00 0.00 C ATOM 0 HA ILE A 2 -5.201 3.441 -0.356 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.859 2.081 1.474 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.200 0.191 1.351 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.091 0.414 -0.383 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.478 -0.360 1.239 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.708 0.744 0.578 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.602 -0.116 -0.520 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.196 1.497 0.760 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.213 2.715 -0.045 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.323 2.488 1.716 1.00 0.00 H new ATOM 29 N VAL A 3 -6.449 1.423 -2.626 1.00 0.00 N ATOM 30 CA VAL A 3 -6.189 0.904 -3.987 1.00 0.00 C ATOM 31 C VAL A 3 -6.158 2.049 -5.005 1.00 0.00 C ATOM 32 O VAL A 3 -5.210 2.149 -5.777 1.00 0.00 O ATOM 33 CB VAL A 3 -7.208 -0.174 -4.426 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.901 -0.712 -5.837 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.215 -1.361 -3.450 1.00 0.00 C ATOM 0 H VAL A 3 -7.365 1.171 -2.255 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.212 0.423 -3.953 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.184 0.312 -4.430 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.640 -1.467 -6.107 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.940 0.107 -6.555 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.906 -1.158 -5.848 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.941 -2.103 -3.784 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.223 -1.812 -3.419 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.486 -1.011 -2.454 1.00 0.00 H new ATOM 45 N GLU A 4 -7.164 2.930 -5.001 1.00 0.00 N ATOM 46 CA GLU A 4 -7.302 3.999 -5.998 1.00 0.00 C ATOM 47 C GLU A 4 -6.145 5.010 -5.904 1.00 0.00 C ATOM 48 O GLU A 4 -5.535 5.367 -6.915 1.00 0.00 O ATOM 49 CB GLU A 4 -8.662 4.696 -5.794 1.00 0.00 C ATOM 50 CG GLU A 4 -9.114 5.543 -6.991 1.00 0.00 C ATOM 51 CD GLU A 4 -9.812 4.688 -8.062 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.117 4.073 -8.903 1.00 0.00 O ATOM 53 OE2 GLU A 4 -11.065 4.630 -8.069 1.00 0.00 O1- ATOM 0 H GLU A 4 -7.909 2.922 -4.304 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.260 3.563 -6.996 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.420 3.939 -5.590 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.603 5.334 -4.912 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.794 6.323 -6.649 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.250 6.043 -7.430 1.00 0.00 H new ATOM 60 N GLN A 5 -5.800 5.438 -4.684 1.00 0.00 N ATOM 61 CA GLN A 5 -4.784 6.471 -4.460 1.00 0.00 C ATOM 62 C GLN A 5 -3.355 6.005 -4.786 1.00 0.00 C ATOM 63 O GLN A 5 -2.495 6.847 -5.030 1.00 0.00 O ATOM 64 CB GLN A 5 -4.894 7.008 -3.023 1.00 0.00 C ATOM 65 CG GLN A 5 -4.363 6.029 -1.964 1.00 0.00 C ATOM 66 CD GLN A 5 -4.765 6.423 -0.545 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.939 6.559 -0.218 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.824 6.603 0.354 1.00 0.00 N ATOM 0 H GLN A 5 -6.217 5.078 -3.826 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.987 7.281 -5.161 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.342 7.945 -2.950 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.938 7.235 -2.807 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.738 5.028 -2.179 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.276 5.983 -2.030 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.844 6.493 0.095 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.074 6.853 1.311 1.00 0.00 H new ATOM 77 N CYS A 6 -3.098 4.690 -4.791 1.00 0.00 N ATOM 78 CA CYS A 6 -1.785 4.102 -5.092 1.00 0.00 C ATOM 79 C CYS A 6 -1.671 3.462 -6.484 1.00 0.00 C ATOM 80 O CYS A 6 -0.575 3.444 -7.044 1.00 0.00 O ATOM 81 CB CYS A 6 -1.482 3.038 -4.035 1.00 0.00 C ATOM 82 SG CYS A 6 -1.051 3.655 -2.387 1.00 0.00 S ATOM 0 H CYS A 6 -3.811 3.991 -4.582 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.068 4.923 -5.080 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.353 2.389 -3.942 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.660 2.419 -4.396 1.00 0.00 H new ATOM 87 N CYS A 7 -2.760 2.909 -7.035 1.00 0.00 N ATOM 88 CA CYS A 7 -2.757 2.158 -8.303 1.00 0.00 C ATOM 89 C CYS A 7 -3.263 2.984 -9.503 1.00 0.00 C ATOM 90 O CYS A 7 -2.831 2.738 -10.635 1.00 0.00 O ATOM 91 CB CYS A 7 -3.591 0.879 -8.114 1.00 0.00 C ATOM 92 SG CYS A 7 -3.539 -0.316 -9.477 1.00 0.00 S ATOM 0 H CYS A 7 -3.684 2.971 -6.607 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.725 1.905 -8.546 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.252 0.379 -7.207 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.629 1.168 -7.950 1.00 0.00 H new ATOM 97 N THR A 8 -4.151 3.964 -9.266 1.00 0.00 N ATOM 98 CA THR A 8 -4.692 4.885 -10.287 1.00 0.00 C ATOM 99 C THR A 8 -4.035 6.257 -10.172 1.00 0.00 C ATOM 100 O THR A 8 -3.629 6.830 -11.180 1.00 0.00 O ATOM 101 CB THR A 8 -6.218 4.998 -10.158 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.779 3.705 -10.153 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.842 5.774 -11.321 1.00 0.00 C ATOM 0 H THR A 8 -4.524 4.145 -8.334 1.00 0.00 H new ATOM 0 HA THR A 8 -4.464 4.480 -11.273 1.00 0.00 H new ATOM 0 HB THR A 8 -6.426 5.532 -9.231 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.521 3.673 -9.514 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.922 5.827 -11.185 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.430 6.783 -11.348 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.619 5.265 -12.259 1.00 0.00 H new ATOM 111 N SER A 9 -3.890 6.766 -8.950 1.00 0.00 N ATOM 112 CA SER A 9 -2.993 7.891 -8.622 1.00 0.00 C ATOM 113 C SER A 9 -1.641 7.399 -8.053 1.00 0.00 C ATOM 114 O SER A 9 -1.414 6.196 -7.918 1.00 0.00 O ATOM 115 CB SER A 9 -3.694 8.841 -7.634 1.00 0.00 C ATOM 116 OG SER A 9 -4.879 9.398 -8.191 1.00 0.00 O ATOM 0 H SER A 9 -4.398 6.408 -8.141 1.00 0.00 H new ATOM 0 HA SER A 9 -2.772 8.432 -9.542 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.941 8.299 -6.721 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.011 9.643 -7.354 1.00 0.00 H new ATOM 0 HG SER A 9 -5.299 9.994 -7.537 1.00 0.00 H new ATOM 122 N ILE A 10 -0.726 8.319 -7.713 1.00 0.00 N ATOM 123 CA ILE A 10 0.565 8.019 -7.061 1.00 0.00 C ATOM 124 C ILE A 10 0.460 8.248 -5.540 1.00 0.00 C ATOM 125 O ILE A 10 -0.088 9.266 -5.107 1.00 0.00 O ATOM 126 CB ILE A 10 1.685 8.896 -7.676 1.00 0.00 C ATOM 127 CG1 ILE A 10 1.829 8.739 -9.209 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.042 8.641 -6.993 1.00 0.00 C ATOM 129 CD1 ILE A 10 2.298 7.360 -9.688 1.00 0.00 C ATOM 0 H ILE A 10 -0.862 9.315 -7.886 1.00 0.00 H new ATOM 0 HA ILE A 10 0.815 6.972 -7.230 1.00 0.00 H new ATOM 0 HB ILE A 10 1.375 9.924 -7.490 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.866 8.957 -9.671 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.533 9.489 -9.569 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.804 9.273 -7.450 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.965 8.876 -5.931 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.319 7.594 -7.114 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.366 7.356 -10.776 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.277 7.141 -9.263 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.585 6.601 -9.366 1.00 0.00 H new ATOM 141 N CYS A 11 1.034 7.346 -4.734 1.00 0.00 N ATOM 142 CA CYS A 11 1.100 7.454 -3.265 1.00 0.00 C ATOM 143 C CYS A 11 2.535 7.315 -2.714 1.00 0.00 C ATOM 144 O CYS A 11 3.454 6.916 -3.432 1.00 0.00 O ATOM 145 CB CYS A 11 0.137 6.429 -2.643 1.00 0.00 C ATOM 146 SG CYS A 11 0.673 4.699 -2.691 1.00 0.00 S ATOM 0 H CYS A 11 1.477 6.499 -5.091 1.00 0.00 H new ATOM 0 HA CYS A 11 0.787 8.459 -2.981 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.034 6.706 -1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.822 6.505 -3.155 1.00 0.00 H new ATOM 151 N SER A 12 2.735 7.651 -1.437 1.00 0.00 N ATOM 152 CA SER A 12 4.049 7.702 -0.768 1.00 0.00 C ATOM 153 C SER A 12 3.978 7.273 0.710 1.00 0.00 C ATOM 154 O SER A 12 2.896 7.191 1.298 1.00 0.00 O ATOM 155 CB SER A 12 4.613 9.132 -0.831 1.00 0.00 C ATOM 156 OG SER A 12 4.990 9.513 -2.143 1.00 0.00 O ATOM 0 H SER A 12 1.966 7.904 -0.816 1.00 0.00 H new ATOM 0 HA SER A 12 4.696 7.002 -1.296 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.865 9.830 -0.455 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.478 9.206 -0.172 1.00 0.00 H new ATOM 0 HG SER A 12 5.340 10.428 -2.130 1.00 0.00 H new ATOM 162 N LEU A 13 5.147 7.039 1.322 1.00 0.00 N ATOM 163 CA LEU A 13 5.331 6.503 2.680 1.00 0.00 C ATOM 164 C LEU A 13 4.480 7.165 3.771 1.00 0.00 C ATOM 165 O LEU A 13 3.849 6.473 4.566 1.00 0.00 O ATOM 166 CB LEU A 13 6.842 6.522 3.005 1.00 0.00 C ATOM 167 CG LEU A 13 7.538 7.907 3.034 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.706 8.444 4.465 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.928 7.820 2.385 1.00 0.00 C ATOM 0 H LEU A 13 6.037 7.228 0.860 1.00 0.00 H new ATOM 0 HA LEU A 13 4.954 5.480 2.682 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.985 6.050 3.977 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.354 5.901 2.271 1.00 0.00 H new ATOM 0 HG LEU A 13 6.896 8.590 2.478 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.198 9.416 4.433 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.727 8.548 4.932 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.313 7.749 5.046 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.404 8.800 2.413 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.541 7.103 2.932 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.826 7.495 1.350 1.00 0.00 H new ATOM 181 N TYR A 14 4.404 8.495 3.798 1.00 0.00 N ATOM 182 CA TYR A 14 3.674 9.245 4.831 1.00 0.00 C ATOM 183 C TYR A 14 2.146 9.099 4.722 1.00 0.00 C ATOM 184 O TYR A 14 1.435 9.259 5.715 1.00 0.00 O ATOM 185 CB TYR A 14 4.088 10.722 4.756 1.00 0.00 C ATOM 186 CG TYR A 14 4.081 11.303 3.356 1.00 0.00 C ATOM 187 CD1 TYR A 14 2.874 11.740 2.781 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.269 11.323 2.599 1.00 0.00 C ATOM 189 CE1 TYR A 14 2.842 12.171 1.443 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.250 11.771 1.266 1.00 0.00 C ATOM 191 CZ TYR A 14 4.035 12.205 0.684 1.00 0.00 C ATOM 192 OH TYR A 14 4.001 12.627 -0.611 1.00 0.00 O ATOM 0 H TYR A 14 4.849 9.091 3.100 1.00 0.00 H new ATOM 0 HA TYR A 14 3.942 8.824 5.800 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.416 11.308 5.383 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.088 10.828 5.176 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.968 11.745 3.369 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.197 10.994 3.043 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.908 12.476 0.995 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.162 11.784 0.687 1.00 0.00 H new ATOM 0 HH TYR A 14 4.904 12.591 -0.991 1.00 0.00 H new ATOM 202 N GLN A 15 1.639 8.764 3.532 1.00 0.00 N ATOM 203 CA GLN A 15 0.241 8.401 3.307 1.00 0.00 C ATOM 204 C GLN A 15 0.030 6.909 3.592 1.00 0.00 C ATOM 205 O GLN A 15 -0.909 6.571 4.308 1.00 0.00 O ATOM 206 CB GLN A 15 -0.157 8.784 1.868 1.00 0.00 C ATOM 207 CG GLN A 15 -0.525 10.267 1.704 1.00 0.00 C ATOM 208 CD GLN A 15 -1.787 10.659 2.480 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.730 11.194 3.579 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.968 10.382 1.963 1.00 0.00 N ATOM 0 H GLN A 15 2.202 8.738 2.682 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.405 8.950 3.992 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.668 8.547 1.197 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.005 8.172 1.560 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.309 10.882 2.042 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.673 10.484 0.646 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.032 9.936 1.048 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.817 10.614 2.478 1.00 0.00 H new ATOM 219 N LEU A 16 0.923 6.025 3.126 1.00 0.00 N ATOM 220 CA LEU A 16 0.875 4.578 3.379 1.00 0.00 C ATOM 221 C LEU A 16 0.932 4.215 4.873 1.00 0.00 C ATOM 222 O LEU A 16 0.346 3.214 5.286 1.00 0.00 O ATOM 223 CB LEU A 16 2.048 3.915 2.634 1.00 0.00 C ATOM 224 CG LEU A 16 1.903 3.767 1.107 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.180 3.116 0.551 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.699 2.899 0.727 1.00 0.00 C ATOM 0 H LEU A 16 1.717 6.302 2.549 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.085 4.211 3.015 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.950 4.493 2.836 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.204 2.923 3.059 1.00 0.00 H new ATOM 0 HG LEU A 16 1.749 4.760 0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.091 3.005 -0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.039 3.746 0.782 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.316 2.135 1.006 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.635 2.821 -0.358 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.818 1.904 1.156 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.213 3.353 1.113 1.00 0.00 H new ATOM 238 N GLU A 17 1.601 5.022 5.699 1.00 0.00 N ATOM 239 CA GLU A 17 1.703 4.793 7.146 1.00 0.00 C ATOM 240 C GLU A 17 0.332 4.800 7.850 1.00 0.00 C ATOM 241 O GLU A 17 0.150 4.133 8.868 1.00 0.00 O ATOM 242 CB GLU A 17 2.632 5.850 7.758 1.00 0.00 C ATOM 243 CG GLU A 17 3.124 5.441 9.151 1.00 0.00 C ATOM 244 CD GLU A 17 4.117 6.470 9.711 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.674 7.494 10.286 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.347 6.261 9.593 1.00 0.00 O1- ATOM 0 H GLU A 17 2.091 5.859 5.383 1.00 0.00 H new ATOM 0 HA GLU A 17 2.118 3.797 7.298 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.488 6.005 7.101 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.105 6.802 7.824 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.274 5.346 9.827 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.601 4.462 9.099 1.00 0.00 H new ATOM 253 N ASN A 18 -0.663 5.495 7.291 1.00 0.00 N ATOM 254 CA ASN A 18 -2.027 5.547 7.834 1.00 0.00 C ATOM 255 C ASN A 18 -2.753 4.185 7.837 1.00 0.00 C ATOM 256 O ASN A 18 -3.754 4.028 8.539 1.00 0.00 O ATOM 257 CB ASN A 18 -2.850 6.583 7.056 1.00 0.00 C ATOM 258 CG ASN A 18 -2.349 8.002 7.283 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.660 8.647 8.278 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.551 8.515 6.371 1.00 0.00 N ATOM 0 H ASN A 18 -0.545 6.044 6.439 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.934 5.838 8.880 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.810 6.351 5.992 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.895 6.516 7.358 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.184 9.459 6.488 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.300 7.968 5.547 1.00 0.00 H new ATOM 267 N TYR A 19 -2.258 3.194 7.084 1.00 0.00 N ATOM 268 CA TYR A 19 -2.817 1.835 7.004 1.00 0.00 C ATOM 269 C TYR A 19 -1.963 0.800 7.769 1.00 0.00 C ATOM 270 O TYR A 19 -2.234 -0.401 7.727 1.00 0.00 O ATOM 271 CB TYR A 19 -3.032 1.469 5.524 1.00 0.00 C ATOM 272 CG TYR A 19 -3.645 2.595 4.708 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.032 2.835 4.729 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.799 3.475 4.009 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.560 3.976 4.094 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.312 4.618 3.375 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.698 4.887 3.440 1.00 0.00 C ATOM 278 OH TYR A 19 -5.199 6.027 2.890 1.00 0.00 O ATOM 0 H TYR A 19 -1.434 3.318 6.496 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.784 1.816 7.506 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.075 1.190 5.083 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.678 0.593 5.464 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.692 2.144 5.232 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.740 3.269 3.959 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.625 4.156 4.106 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.652 5.287 2.842 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.671 6.795 3.192 1.00 0.00 H new ATOM 288 N CYS A 20 -0.930 1.265 8.484 1.00 0.00 N ATOM 289 CA CYS A 20 -0.078 0.456 9.362 1.00 0.00 C ATOM 290 C CYS A 20 -0.842 -0.007 10.618 1.00 0.00 C ATOM 291 O CYS A 20 -1.590 0.773 11.216 1.00 0.00 O ATOM 292 CB CYS A 20 1.156 1.292 9.730 1.00 0.00 C ATOM 293 SG CYS A 20 2.434 0.495 10.735 1.00 0.00 S ATOM 0 H CYS A 20 -0.656 2.247 8.466 1.00 0.00 H new ATOM 0 HA CYS A 20 0.233 -0.450 8.843 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.620 1.633 8.804 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.815 2.180 10.262 1.00 0.00 H new ATOM 298 N ASN A 21 -0.649 -1.257 11.049 1.00 0.00 N ATOM 299 CA ASN A 21 -1.301 -1.814 12.245 1.00 0.00 C ATOM 300 C ASN A 21 -0.856 -1.079 13.528 1.00 0.00 C ATOM 301 O ASN A 21 0.037 -1.530 14.263 1.00 0.00 O ATOM 302 CB ASN A 21 -1.043 -3.329 12.333 1.00 0.00 C ATOM 303 CG ASN A 21 -1.814 -4.171 11.352 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.794 -3.780 10.730 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.387 -5.407 11.254 1.00 0.00 N ATOM 0 H ASN A 21 -0.032 -1.918 10.577 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.376 -1.659 12.155 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.022 -3.509 12.183 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.284 -3.664 13.342 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.874 -6.068 10.649 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.568 -5.707 11.783 1.00 0.00 H new ATOM 313 N PHE B 1 11.518 2.891 -1.861 1.00 0.00 N ATOM 314 CA PHE B 1 11.025 2.860 -3.237 1.00 0.00 C ATOM 315 C PHE B 1 10.722 4.266 -3.791 1.00 0.00 C ATOM 316 O PHE B 1 10.279 5.158 -3.064 1.00 0.00 O ATOM 317 CB PHE B 1 9.813 1.918 -3.362 1.00 0.00 C ATOM 318 CG PHE B 1 8.737 2.109 -2.311 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.843 1.412 -1.096 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.652 2.978 -2.530 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.872 1.580 -0.098 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.673 3.141 -1.532 1.00 0.00 C ATOM 323 CZ PHE B 1 6.785 2.441 -0.315 1.00 0.00 C ATOM 0 H1 PHE B 1 12.386 2.322 -1.790 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.725 3.873 -1.588 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.795 2.500 -1.224 1.00 0.00 H new ATOM 0 HA PHE B 1 11.827 2.461 -3.858 1.00 0.00 H new ATOM 0 HB2 PHE B 1 9.366 2.056 -4.346 1.00 0.00 H new ATOM 0 HB3 PHE B 1 10.167 0.888 -3.314 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.675 0.744 -0.930 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.571 3.518 -3.461 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.961 1.047 0.837 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.836 3.803 -1.699 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.034 2.567 0.451 1.00 0.00 H new ATOM 333 N VAL B 2 10.938 4.447 -5.097 1.00 0.00 N ATOM 334 CA VAL B 2 10.627 5.682 -5.847 1.00 0.00 C ATOM 335 C VAL B 2 9.121 5.743 -6.147 1.00 0.00 C ATOM 336 O VAL B 2 8.476 4.707 -6.315 1.00 0.00 O ATOM 337 CB VAL B 2 11.457 5.771 -7.155 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.222 7.074 -7.941 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.968 5.669 -6.864 1.00 0.00 C ATOM 0 H VAL B 2 11.346 3.721 -5.685 1.00 0.00 H new ATOM 0 HA VAL B 2 10.899 6.539 -5.231 1.00 0.00 H new ATOM 0 HB VAL B 2 11.117 4.931 -7.761 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.833 7.070 -8.843 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.170 7.148 -8.216 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.496 7.927 -7.321 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.524 5.734 -7.799 1.00 0.00 H new ATOM 0 HG22 VAL B 2 13.268 6.485 -6.206 1.00 0.00 H new ATOM 0 HG23 VAL B 2 13.182 4.716 -6.381 1.00 0.00 H new ATOM 349 N ASN B 3 8.566 6.957 -6.237 1.00 0.00 N ATOM 350 CA ASN B 3 7.170 7.205 -6.625 1.00 0.00 C ATOM 351 C ASN B 3 6.796 6.519 -7.957 1.00 0.00 C ATOM 352 O ASN B 3 7.472 6.692 -8.975 1.00 0.00 O ATOM 353 CB ASN B 3 6.923 8.725 -6.704 1.00 0.00 C ATOM 354 CG ASN B 3 6.475 9.354 -5.383 1.00 0.00 C ATOM 355 OD1 ASN B 3 5.627 10.237 -5.365 1.00 0.00 O ATOM 356 ND2 ASN B 3 7.003 8.926 -4.250 1.00 0.00 N ATOM 0 H ASN B 3 9.084 7.813 -6.038 1.00 0.00 H new ATOM 0 HA ASN B 3 6.527 6.767 -5.862 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.839 9.214 -7.035 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.165 8.920 -7.463 1.00 0.00 H new ATOM 0 HD21 ASN B 3 6.704 9.331 -3.363 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.710 8.190 -4.262 1.00 0.00 H new ATOM 363 N GLN B 4 5.704 5.751 -7.939 1.00 0.00 N ATOM 364 CA GLN B 4 5.223 4.896 -9.031 1.00 0.00 C ATOM 365 C GLN B 4 3.809 4.389 -8.707 1.00 0.00 C ATOM 366 O GLN B 4 3.364 4.467 -7.560 1.00 0.00 O ATOM 367 CB GLN B 4 6.199 3.722 -9.270 1.00 0.00 C ATOM 368 CG GLN B 4 6.228 2.692 -8.125 1.00 0.00 C ATOM 369 CD GLN B 4 7.420 1.746 -8.252 1.00 0.00 C ATOM 370 OE1 GLN B 4 7.370 0.710 -8.904 1.00 0.00 O ATOM 371 NE2 GLN B 4 8.549 2.075 -7.655 1.00 0.00 N ATOM 0 H GLN B 4 5.098 5.705 -7.120 1.00 0.00 H new ATOM 0 HA GLN B 4 5.178 5.479 -9.951 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.923 3.215 -10.195 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.203 4.121 -9.413 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.275 3.212 -7.168 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.303 2.116 -8.129 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.605 2.935 -7.109 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.366 1.470 -7.740 1.00 0.00 H new ATOM 380 N HIS B 5 3.110 3.824 -9.696 1.00 0.00 N ATOM 381 CA HIS B 5 1.840 3.131 -9.460 1.00 0.00 C ATOM 382 C HIS B 5 2.074 1.787 -8.737 1.00 0.00 C ATOM 383 O HIS B 5 2.749 0.896 -9.263 1.00 0.00 O ATOM 384 CB HIS B 5 1.091 2.945 -10.787 1.00 0.00 C ATOM 385 CG HIS B 5 0.687 4.244 -11.433 1.00 0.00 C ATOM 386 ND1 HIS B 5 -0.372 5.057 -11.024 1.00 0.00 N ATOM 387 CD2 HIS B 5 1.296 4.819 -12.511 1.00 0.00 C ATOM 388 CE1 HIS B 5 -0.372 6.103 -11.866 1.00 0.00 C ATOM 389 NE2 HIS B 5 0.616 5.989 -12.772 1.00 0.00 N ATOM 0 H HIS B 5 3.404 3.833 -10.673 1.00 0.00 H new ATOM 0 HA HIS B 5 1.217 3.741 -8.805 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.723 2.386 -11.477 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.200 2.343 -10.611 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.146 4.432 -13.054 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -1.071 6.925 -11.822 1.00 0.00 H new ATOM 0 HE2 HIS B 5 0.825 6.651 -13.519 1.00 0.00 H new ATOM 397 N LEU B 6 1.511 1.639 -7.535 1.00 0.00 N ATOM 398 CA LEU B 6 1.564 0.432 -6.709 1.00 0.00 C ATOM 399 C LEU B 6 0.192 -0.250 -6.696 1.00 0.00 C ATOM 400 O LEU B 6 -0.804 0.346 -6.291 1.00 0.00 O ATOM 401 CB LEU B 6 1.973 0.800 -5.273 1.00 0.00 C ATOM 402 CG LEU B 6 3.372 1.416 -5.095 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.525 1.774 -3.617 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.493 0.456 -5.509 1.00 0.00 C ATOM 0 H LEU B 6 0.983 2.391 -7.092 1.00 0.00 H new ATOM 0 HA LEU B 6 2.301 -0.253 -7.127 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.238 1.502 -4.878 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.916 -0.100 -4.661 1.00 0.00 H new ATOM 0 HG LEU B 6 3.458 2.292 -5.738 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.508 2.215 -3.449 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.753 2.490 -3.334 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.424 0.873 -3.012 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.459 0.940 -5.364 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.444 -0.446 -4.899 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.375 0.190 -6.559 1.00 0.00 H new ATOM 416 N CYS B 7 0.152 -1.515 -7.107 1.00 0.00 N ATOM 417 CA CYS B 7 -1.075 -2.312 -7.242 1.00 0.00 C ATOM 418 C CYS B 7 -0.864 -3.712 -6.643 1.00 0.00 C ATOM 419 O CYS B 7 0.196 -4.310 -6.844 1.00 0.00 O ATOM 420 CB CYS B 7 -1.424 -2.428 -8.735 1.00 0.00 C ATOM 421 SG CYS B 7 -1.585 -0.872 -9.665 1.00 0.00 S ATOM 0 H CYS B 7 0.993 -2.033 -7.364 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.891 -1.826 -6.706 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.656 -3.034 -9.217 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.363 -2.975 -8.823 1.00 0.00 H new ATOM 426 N GLY B 8 -1.853 -4.236 -5.907 1.00 0.00 N ATOM 427 CA GLY B 8 -1.840 -5.608 -5.373 1.00 0.00 C ATOM 428 C GLY B 8 -0.611 -5.900 -4.509 1.00 0.00 C ATOM 429 O GLY B 8 -0.352 -5.210 -3.522 1.00 0.00 O ATOM 0 H GLY B 8 -2.695 -3.715 -5.662 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.741 -5.770 -4.781 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.871 -6.315 -6.202 1.00 0.00 H new ATOM 433 N SER B 9 0.161 -6.912 -4.897 1.00 0.00 N ATOM 434 CA SER B 9 1.406 -7.325 -4.231 1.00 0.00 C ATOM 435 C SER B 9 2.415 -6.178 -4.056 1.00 0.00 C ATOM 436 O SER B 9 3.018 -6.058 -2.991 1.00 0.00 O ATOM 437 CB SER B 9 2.062 -8.463 -5.028 1.00 0.00 C ATOM 438 OG SER B 9 1.153 -9.540 -5.233 1.00 0.00 O ATOM 0 H SER B 9 -0.064 -7.489 -5.708 1.00 0.00 H new ATOM 0 HA SER B 9 1.130 -7.659 -3.231 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.405 -8.085 -5.991 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.942 -8.823 -4.495 1.00 0.00 H new ATOM 0 HG SER B 9 1.596 -10.249 -5.744 1.00 0.00 H new ATOM 444 N HIS B 10 2.556 -5.277 -5.040 1.00 0.00 N ATOM 445 CA HIS B 10 3.447 -4.110 -4.945 1.00 0.00 C ATOM 446 C HIS B 10 3.015 -3.156 -3.814 1.00 0.00 C ATOM 447 O HIS B 10 3.842 -2.624 -3.072 1.00 0.00 O ATOM 448 CB HIS B 10 3.473 -3.356 -6.290 1.00 0.00 C ATOM 449 CG HIS B 10 4.847 -2.930 -6.740 1.00 0.00 C ATOM 450 ND1 HIS B 10 5.238 -2.797 -8.075 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.890 -2.563 -5.937 1.00 0.00 C ATOM 452 CE1 HIS B 10 6.507 -2.356 -8.039 1.00 0.00 C ATOM 453 NE2 HIS B 10 6.926 -2.208 -6.771 1.00 0.00 N ATOM 0 H HIS B 10 2.054 -5.337 -5.926 1.00 0.00 H new ATOM 0 HA HIS B 10 4.448 -4.472 -4.711 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.034 -3.993 -7.058 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.840 -2.472 -6.209 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.900 -2.553 -4.857 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.109 -2.149 -8.912 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.849 -1.889 -6.478 1.00 0.00 H new ATOM 461 N LEU B 11 1.697 -2.976 -3.672 1.00 0.00 N ATOM 462 CA LEU B 11 1.059 -2.169 -2.630 1.00 0.00 C ATOM 463 C LEU B 11 1.230 -2.841 -1.257 1.00 0.00 C ATOM 464 O LEU B 11 1.618 -2.177 -0.300 1.00 0.00 O ATOM 465 CB LEU B 11 -0.419 -1.961 -3.033 1.00 0.00 C ATOM 466 CG LEU B 11 -1.004 -0.571 -2.715 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.478 -0.548 -3.147 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.900 -0.190 -1.236 1.00 0.00 C ATOM 0 H LEU B 11 1.022 -3.405 -4.304 1.00 0.00 H new ATOM 0 HA LEU B 11 1.529 -1.190 -2.539 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.514 -2.140 -4.104 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.024 -2.715 -2.529 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.415 0.163 -3.265 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.906 0.430 -2.928 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.547 -0.743 -4.217 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.029 -1.315 -2.603 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.331 0.800 -1.084 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.443 -0.918 -0.634 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.148 -0.180 -0.936 1.00 0.00 H new ATOM 480 N VAL B 12 1.040 -4.163 -1.176 1.00 0.00 N ATOM 481 CA VAL B 12 1.285 -4.968 0.041 1.00 0.00 C ATOM 482 C VAL B 12 2.741 -4.863 0.514 1.00 0.00 C ATOM 483 O VAL B 12 2.967 -4.611 1.696 1.00 0.00 O ATOM 484 CB VAL B 12 0.908 -6.459 -0.176 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.393 -7.410 0.936 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.610 -6.633 -0.325 1.00 0.00 C ATOM 0 H VAL B 12 0.706 -4.719 -1.963 1.00 0.00 H new ATOM 0 HA VAL B 12 0.642 -4.555 0.819 1.00 0.00 H new ATOM 0 HB VAL B 12 1.426 -6.735 -1.094 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.086 -8.429 0.703 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.480 -7.365 1.005 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.957 -7.109 1.888 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.842 -7.687 -0.476 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.107 -6.277 0.577 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.960 -6.058 -1.183 1.00 0.00 H new ATOM 496 N GLU B 13 3.727 -5.046 -0.372 1.00 0.00 N ATOM 497 CA GLU B 13 5.141 -4.980 0.026 1.00 0.00 C ATOM 498 C GLU B 13 5.589 -3.549 0.368 1.00 0.00 C ATOM 499 O GLU B 13 6.392 -3.374 1.284 1.00 0.00 O ATOM 500 CB GLU B 13 6.069 -5.661 -0.997 1.00 0.00 C ATOM 501 CG GLU B 13 6.234 -4.932 -2.335 1.00 0.00 C ATOM 502 CD GLU B 13 7.208 -5.689 -3.250 1.00 0.00 C ATOM 503 OE1 GLU B 13 6.765 -6.570 -4.025 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 8.430 -5.410 -3.199 1.00 0.00 O ATOM 0 H GLU B 13 3.576 -5.240 -1.362 1.00 0.00 H new ATOM 0 HA GLU B 13 5.229 -5.554 0.949 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.054 -5.778 -0.545 1.00 0.00 H new ATOM 0 HB3 GLU B 13 5.688 -6.663 -1.195 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.265 -4.838 -2.825 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.602 -3.921 -2.161 1.00 0.00 H new ATOM 511 N ALA B 14 5.034 -2.521 -0.287 1.00 0.00 N ATOM 512 CA ALA B 14 5.254 -1.121 0.073 1.00 0.00 C ATOM 513 C ALA B 14 4.704 -0.812 1.474 1.00 0.00 C ATOM 514 O ALA B 14 5.435 -0.294 2.324 1.00 0.00 O ATOM 515 CB ALA B 14 4.593 -0.246 -0.994 1.00 0.00 C ATOM 0 H ALA B 14 4.415 -2.643 -1.088 1.00 0.00 H new ATOM 0 HA ALA B 14 6.323 -0.911 0.109 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.744 0.805 -0.747 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.039 -0.458 -1.966 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.525 -0.461 -1.030 1.00 0.00 H new ATOM 521 N LEU B 15 3.443 -1.181 1.737 1.00 0.00 N ATOM 522 CA LEU B 15 2.816 -1.046 3.052 1.00 0.00 C ATOM 523 C LEU B 15 3.641 -1.740 4.139 1.00 0.00 C ATOM 524 O LEU B 15 3.900 -1.144 5.182 1.00 0.00 O ATOM 525 CB LEU B 15 1.382 -1.604 3.026 1.00 0.00 C ATOM 526 CG LEU B 15 0.310 -0.657 2.471 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.991 -1.434 2.258 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.049 0.498 3.445 1.00 0.00 C ATOM 0 H LEU B 15 2.826 -1.586 1.033 1.00 0.00 H new ATOM 0 HA LEU B 15 2.774 0.016 3.293 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.378 -2.517 2.430 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.102 -1.885 4.041 1.00 0.00 H new ATOM 0 HG LEU B 15 0.665 -0.247 1.525 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.755 -0.764 1.864 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.819 -2.245 1.550 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.327 -1.848 3.209 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.714 1.157 3.032 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.295 0.099 4.399 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.970 1.060 3.598 1.00 0.00 H new ATOM 540 N TYR B 16 4.116 -2.960 3.881 1.00 0.00 N ATOM 541 CA TYR B 16 4.994 -3.686 4.798 1.00 0.00 C ATOM 542 C TYR B 16 6.342 -2.972 5.019 1.00 0.00 C ATOM 543 O TYR B 16 6.804 -2.902 6.157 1.00 0.00 O ATOM 544 CB TYR B 16 5.200 -5.115 4.281 1.00 0.00 C ATOM 545 CG TYR B 16 6.199 -5.888 5.118 1.00 0.00 C ATOM 546 CD1 TYR B 16 5.808 -6.429 6.358 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.544 -5.968 4.706 1.00 0.00 C ATOM 548 CE1 TYR B 16 6.761 -7.045 7.190 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.504 -6.573 5.538 1.00 0.00 C ATOM 550 CZ TYR B 16 8.115 -7.113 6.787 1.00 0.00 C ATOM 551 OH TYR B 16 9.037 -7.689 7.608 1.00 0.00 O ATOM 0 H TYR B 16 3.901 -3.474 3.026 1.00 0.00 H new ATOM 0 HA TYR B 16 4.509 -3.719 5.773 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.245 -5.641 4.281 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.545 -5.080 3.248 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.776 -6.371 6.671 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.839 -5.564 3.749 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.458 -7.466 8.137 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.536 -6.625 5.224 1.00 0.00 H new ATOM 0 HH TYR B 16 9.919 -7.656 7.183 1.00 0.00 H new ATOM 561 N LEU B 17 6.964 -2.402 3.977 1.00 0.00 N ATOM 562 CA LEU B 17 8.245 -1.702 4.104 1.00 0.00 C ATOM 563 C LEU B 17 8.107 -0.399 4.909 1.00 0.00 C ATOM 564 O LEU B 17 8.965 -0.093 5.735 1.00 0.00 O ATOM 565 CB LEU B 17 8.818 -1.425 2.700 1.00 0.00 C ATOM 566 CG LEU B 17 10.354 -1.333 2.706 1.00 0.00 C ATOM 567 CD1 LEU B 17 11.014 -2.717 2.844 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.843 -0.667 1.413 1.00 0.00 C ATOM 0 H LEU B 17 6.593 -2.414 3.027 1.00 0.00 H new ATOM 0 HA LEU B 17 8.934 -2.341 4.656 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.506 -2.217 2.019 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.402 -0.493 2.317 1.00 0.00 H new ATOM 0 HG LEU B 17 10.640 -0.734 3.570 1.00 0.00 H new ATOM 0 HD11 LEU B 17 12.098 -2.605 2.844 1.00 0.00 H new ATOM 0 HD12 LEU B 17 10.697 -3.180 3.779 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.714 -3.348 2.007 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.931 -0.605 1.425 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.522 -1.258 0.555 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.424 0.336 1.339 1.00 0.00 H new ATOM 580 N VAL B 18 7.014 0.337 4.693 1.00 0.00 N ATOM 581 CA VAL B 18 6.671 1.565 5.437 1.00 0.00 C ATOM 582 C VAL B 18 6.372 1.247 6.907 1.00 0.00 C ATOM 583 O VAL B 18 6.938 1.860 7.810 1.00 0.00 O ATOM 584 CB VAL B 18 5.454 2.265 4.789 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.898 3.435 5.616 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.838 2.795 3.403 1.00 0.00 C ATOM 0 H VAL B 18 6.324 0.096 3.982 1.00 0.00 H new ATOM 0 HA VAL B 18 7.529 2.236 5.396 1.00 0.00 H new ATOM 0 HB VAL B 18 4.672 1.508 4.728 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.047 3.875 5.097 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.579 3.071 6.593 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.674 4.190 5.746 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.977 3.287 2.950 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.655 3.510 3.500 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.155 1.965 2.771 1.00 0.00 H new ATOM 596 N CYS B 19 5.474 0.287 7.140 1.00 0.00 N ATOM 597 CA CYS B 19 4.972 -0.063 8.477 1.00 0.00 C ATOM 598 C CYS B 19 5.972 -0.847 9.351 1.00 0.00 C ATOM 599 O CYS B 19 5.995 -0.683 10.573 1.00 0.00 O ATOM 600 CB CYS B 19 3.688 -0.879 8.287 1.00 0.00 C ATOM 601 SG CYS B 19 2.798 -1.277 9.808 1.00 0.00 S ATOM 0 H CYS B 19 5.067 -0.279 6.396 1.00 0.00 H new ATOM 0 HA CYS B 19 4.795 0.867 9.018 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.019 -0.326 7.628 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.940 -1.809 7.778 1.00 0.00 H new ATOM 606 N GLY B 20 6.793 -1.706 8.738 1.00 0.00 N ATOM 607 CA GLY B 20 7.661 -2.674 9.420 1.00 0.00 C ATOM 608 C GLY B 20 6.919 -3.961 9.800 1.00 0.00 C ATOM 609 O GLY B 20 5.847 -4.266 9.271 1.00 0.00 O ATOM 0 H GLY B 20 6.875 -1.749 7.722 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.503 -2.921 8.773 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.073 -2.217 10.319 1.00 0.00 H new ATOM 613 N GLU B 21 7.493 -4.713 10.745 1.00 0.00 N ATOM 614 CA GLU B 21 7.021 -6.043 11.175 1.00 0.00 C ATOM 615 C GLU B 21 5.599 -6.078 11.781 1.00 0.00 C ATOM 616 O GLU B 21 5.018 -7.158 11.923 1.00 0.00 O ATOM 617 CB GLU B 21 8.048 -6.668 12.140 1.00 0.00 C ATOM 618 CG GLU B 21 8.171 -5.934 13.484 1.00 0.00 C ATOM 619 CD GLU B 21 9.232 -6.598 14.375 1.00 0.00 C ATOM 620 OE1 GLU B 21 10.422 -6.211 14.297 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 8.884 -7.510 15.164 1.00 0.00 O ATOM 0 H GLU B 21 8.325 -4.408 11.250 1.00 0.00 H new ATOM 0 HA GLU B 21 6.938 -6.636 10.264 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.770 -7.705 12.328 1.00 0.00 H new ATOM 0 HB3 GLU B 21 9.024 -6.683 11.655 1.00 0.00 H new ATOM 0 HG2 GLU B 21 8.437 -4.891 13.311 1.00 0.00 H new ATOM 0 HG3 GLU B 21 7.208 -5.937 13.994 1.00 0.00 H new ATOM 628 N ARG B 22 5.018 -4.915 12.108 1.00 0.00 N ATOM 629 CA ARG B 22 3.630 -4.769 12.574 1.00 0.00 C ATOM 630 C ARG B 22 2.590 -5.243 11.540 1.00 0.00 C ATOM 631 O ARG B 22 1.517 -5.714 11.929 1.00 0.00 O ATOM 632 CB ARG B 22 3.371 -3.289 12.920 1.00 0.00 C ATOM 633 CG ARG B 22 4.091 -2.789 14.185 1.00 0.00 C ATOM 634 CD ARG B 22 3.575 -3.414 15.489 1.00 0.00 C ATOM 635 NE ARG B 22 2.158 -3.088 15.731 1.00 0.00 N ATOM 636 CZ ARG B 22 1.388 -3.564 16.700 1.00 0.00 C ATOM 637 NH1 ARG B 22 1.832 -4.417 17.600 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 0.136 -3.171 16.767 1.00 0.00 N ATOM 0 H ARG B 22 5.513 -4.025 12.054 1.00 0.00 H new ATOM 0 HA ARG B 22 3.514 -5.405 13.452 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.680 -2.673 12.075 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.298 -3.142 13.047 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.156 -2.999 14.091 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.984 -1.706 14.247 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.696 -4.496 15.446 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.177 -3.059 16.325 1.00 0.00 H new ATOM 0 HE ARG B 22 1.725 -2.427 15.086 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.801 -4.735 17.567 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.207 -4.760 18.330 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.229 -2.510 16.081 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -0.471 -3.526 17.505 1.00 0.00 H new ATOM 652 N GLY B 23 2.890 -5.122 10.239 1.00 0.00 N ATOM 653 CA GLY B 23 1.984 -5.487 9.139 1.00 0.00 C ATOM 654 C GLY B 23 0.817 -4.511 8.964 1.00 0.00 C ATOM 655 O GLY B 23 0.746 -3.467 9.607 1.00 0.00 O ATOM 0 H GLY B 23 3.787 -4.761 9.915 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.552 -5.533 8.210 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.588 -6.486 9.320 1.00 0.00 H new ATOM 659 N HIS B 24 -0.117 -4.853 8.082 1.00 0.00 N ATOM 660 CA HIS B 24 -1.248 -3.996 7.698 1.00 0.00 C ATOM 661 C HIS B 24 -2.536 -4.794 7.414 1.00 0.00 C ATOM 662 O HIS B 24 -2.500 -5.991 7.115 1.00 0.00 O ATOM 663 CB HIS B 24 -0.831 -3.138 6.494 1.00 0.00 C ATOM 664 CG HIS B 24 -0.305 -3.944 5.341 1.00 0.00 C ATOM 665 ND1 HIS B 24 -1.082 -4.547 4.352 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.014 -4.159 5.076 1.00 0.00 C ATOM 667 CE1 HIS B 24 -0.200 -5.098 3.502 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.062 -4.892 3.915 1.00 0.00 N ATOM 0 H HIS B 24 -0.114 -5.752 7.600 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.493 -3.350 8.541 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.688 -2.555 6.159 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -0.067 -2.428 6.810 1.00 0.00 H new ATOM 0 HD2 HIS B 24 1.855 -3.820 5.662 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.470 -5.636 2.605 1.00 0.00 H new ATOM 0 HE2 HIS B 24 1.907 -5.222 3.449 1.00 0.00 H new ATOM 676 N PHE B 25 -3.681 -4.110 7.505 1.00 0.00 N ATOM 677 CA PHE B 25 -5.017 -4.690 7.335 1.00 0.00 C ATOM 678 C PHE B 25 -5.488 -4.773 5.868 1.00 0.00 C ATOM 679 O PHE B 25 -6.512 -5.396 5.593 1.00 0.00 O ATOM 680 CB PHE B 25 -6.002 -3.887 8.204 1.00 0.00 C ATOM 681 CG PHE B 25 -5.997 -2.382 7.985 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.564 -1.828 6.818 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.424 -1.531 8.951 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.561 -0.437 6.622 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.445 -0.137 8.766 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.026 0.410 7.608 1.00 0.00 C ATOM 0 H PHE B 25 -3.705 -3.110 7.704 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.976 -5.729 7.661 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.009 -4.260 8.018 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.778 -4.084 9.252 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.002 -2.476 6.073 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.968 -1.950 9.836 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.970 -0.019 5.714 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.015 0.513 9.513 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.061 1.481 7.476 1.00 0.00 H new ATOM 696 N TYR B 26 -4.770 -4.154 4.921 1.00 0.00 N ATOM 697 CA TYR B 26 -5.171 -4.092 3.507 1.00 0.00 C ATOM 698 C TYR B 26 -5.204 -5.465 2.805 1.00 0.00 C ATOM 699 O TYR B 26 -6.087 -5.675 1.969 1.00 0.00 O ATOM 700 CB TYR B 26 -4.233 -3.125 2.760 1.00 0.00 C ATOM 701 CG TYR B 26 -4.270 -3.256 1.244 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.475 -3.051 0.542 1.00 0.00 C ATOM 703 CD2 TYR B 26 -3.126 -3.693 0.547 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.543 -3.310 -0.840 1.00 0.00 C ATOM 705 CE2 TYR B 26 -3.175 -3.899 -0.843 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.388 -3.716 -1.542 1.00 0.00 C ATOM 707 OH TYR B 26 -4.449 -3.954 -2.882 1.00 0.00 O ATOM 0 H TYR B 26 -3.889 -3.679 5.115 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.198 -3.728 3.482 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.496 -2.102 3.030 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.212 -3.293 3.102 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.349 -2.694 1.066 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.206 -3.871 1.084 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.481 -3.198 -1.364 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.284 -4.197 -1.376 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.565 -4.224 -3.207 1.00 0.00 H new ATOM 717 N THR B 27 -4.252 -6.358 3.136 1.00 0.00 N ATOM 718 CA THR B 27 -3.919 -7.642 2.465 1.00 0.00 C ATOM 719 C THR B 27 -5.075 -8.210 1.611 1.00 0.00 C ATOM 720 O THR B 27 -6.018 -8.771 2.181 1.00 0.00 O ATOM 721 CB THR B 27 -3.413 -8.677 3.483 1.00 0.00 C ATOM 722 OG1 THR B 27 -4.304 -8.774 4.574 1.00 0.00 O ATOM 723 CG2 THR B 27 -2.034 -8.299 4.031 1.00 0.00 C ATOM 0 H THR B 27 -3.646 -6.194 3.940 1.00 0.00 H new ATOM 0 HA THR B 27 -3.115 -7.421 1.763 1.00 0.00 H new ATOM 0 HB THR B 27 -3.346 -9.630 2.959 1.00 0.00 H new ATOM 0 HG1 THR B 27 -5.224 -8.827 4.241 1.00 0.00 H new ATOM 0 HG21 THR B 27 -1.708 -9.053 4.748 1.00 0.00 H new ATOM 0 HG22 THR B 27 -1.319 -8.245 3.210 1.00 0.00 H new ATOM 0 HG23 THR B 27 -2.092 -7.330 4.526 1.00 0.00 H new ATOM 731 N PRO B 28 -5.052 -8.021 0.271 1.00 0.00 N ATOM 732 CA PRO B 28 -6.234 -8.156 -0.577 1.00 0.00 C ATOM 733 C PRO B 28 -6.605 -9.637 -0.794 1.00 0.00 C ATOM 734 O PRO B 28 -5.721 -10.473 -0.974 1.00 0.00 O ATOM 735 CB PRO B 28 -5.885 -7.446 -1.889 1.00 0.00 C ATOM 736 CG PRO B 28 -4.367 -7.569 -1.973 1.00 0.00 C ATOM 737 CD PRO B 28 -3.943 -7.494 -0.509 1.00 0.00 C ATOM 0 HA PRO B 28 -7.115 -7.709 -0.116 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -6.373 -7.918 -2.742 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -6.202 -6.403 -1.877 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -4.062 -8.508 -2.435 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.928 -6.765 -2.564 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -3.037 -8.076 -0.337 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.721 -6.466 -0.222 1.00 0.00 H new