USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 318 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 :FLIP amide:sc= 0.824 F(o=-0.4,f=1.3) USER MOD Set 1.2: A 19 TYR OH : rot -19:sc= 0.428 USER MOD Single : A 8 THR OG1 : rot -84:sc= 0.769 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.0075) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.046) USER MOD Single : A 21 ASN : amide:sc= -1.51! C(o=-1.5!,f=-5.6!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.0737 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.555 2.846 3.706 1.00 0.00 N ATOM 11 CA ILE A 2 -5.656 2.082 2.805 1.00 0.00 C ATOM 12 C ILE A 2 -4.964 3.037 1.840 1.00 0.00 C ATOM 13 O ILE A 2 -3.755 3.099 1.763 1.00 0.00 O ATOM 14 CB ILE A 2 -6.492 1.076 2.016 1.00 0.00 C ATOM 15 CG1 ILE A 2 -6.890 -0.074 2.936 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.677 0.530 0.844 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.629 -0.730 3.494 1.00 0.00 C ATOM 0 HA ILE A 2 -4.900 1.560 3.392 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.385 1.569 1.632 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.513 0.295 3.751 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.483 -0.806 2.387 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.279 -0.187 0.285 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.388 1.351 0.188 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.782 0.036 1.222 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.908 -1.553 4.152 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.023 -1.112 2.672 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.054 0.006 4.056 1.00 0.00 H new ATOM 29 N VAL A 3 -5.729 3.769 1.099 1.00 0.00 N ATOM 30 CA VAL A 3 -5.129 4.721 0.119 1.00 0.00 C ATOM 31 C VAL A 3 -5.091 6.124 0.712 1.00 0.00 C ATOM 32 O VAL A 3 -4.221 6.913 0.408 1.00 0.00 O ATOM 33 CB VAL A 3 -5.960 4.728 -1.164 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.419 5.792 -2.121 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.865 3.356 -1.827 1.00 0.00 C ATOM 0 H VAL A 3 -6.749 3.756 1.123 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.112 4.403 -0.109 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.999 4.953 -0.925 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.013 5.795 -3.035 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.478 6.772 -1.647 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.380 5.568 -2.364 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.455 3.353 -2.743 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.824 3.138 -2.065 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.248 2.596 -1.146 1.00 0.00 H new ATOM 45 N GLU A 4 -6.025 6.441 1.554 1.00 0.00 N ATOM 46 CA GLU A 4 -6.043 7.791 2.169 1.00 0.00 C ATOM 47 C GLU A 4 -4.765 8.001 2.987 1.00 0.00 C ATOM 48 O GLU A 4 -4.465 9.098 3.410 1.00 0.00 O ATOM 49 CB GLU A 4 -7.261 7.912 3.083 1.00 0.00 C ATOM 50 CG GLU A 4 -7.473 6.601 3.840 1.00 0.00 C ATOM 51 CD GLU A 4 -8.791 5.965 3.397 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.831 6.507 3.733 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.738 4.945 2.730 1.00 0.00 O ATOM 0 H GLU A 4 -6.781 5.821 1.845 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.097 8.548 1.386 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.118 8.731 3.788 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.147 8.150 2.494 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.645 5.919 3.647 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.489 6.787 4.914 1.00 0.00 H new ATOM 60 N GLN A 5 -4.010 6.959 3.217 1.00 0.00 N ATOM 61 CA GLN A 5 -2.757 7.111 4.009 1.00 0.00 C ATOM 62 C GLN A 5 -1.548 7.172 3.071 1.00 0.00 C ATOM 63 O GLN A 5 -0.875 8.181 2.981 1.00 0.00 O ATOM 64 CB GLN A 5 -2.607 5.920 4.960 1.00 0.00 C ATOM 65 CG GLN A 5 -1.364 6.114 5.831 1.00 0.00 C ATOM 66 CD GLN A 5 -1.321 5.033 6.912 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.970 3.917 6.726 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -0.692 5.206 7.936 1.00 0.00 N flip ATOM 0 H GLN A 5 -4.207 6.013 2.891 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.808 8.035 4.585 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.493 5.829 5.588 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.524 4.995 4.390 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.465 6.064 5.216 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.381 7.102 6.291 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.184 6.079 8.081 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.671 4.479 8.651 1.00 0.00 H new ATOM 77 N CYS A 6 -1.258 6.103 2.381 1.00 0.00 N ATOM 78 CA CYS A 6 -0.083 6.111 1.462 1.00 0.00 C ATOM 79 C CYS A 6 -0.290 7.155 0.365 1.00 0.00 C ATOM 80 O CYS A 6 0.653 7.736 -0.135 1.00 0.00 O ATOM 81 CB CYS A 6 0.085 4.728 0.827 1.00 0.00 C ATOM 82 SG CYS A 6 0.548 3.540 2.108 1.00 0.00 S ATOM 0 H CYS A 6 -1.781 5.228 2.413 1.00 0.00 H new ATOM 0 HA CYS A 6 0.813 6.360 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.844 4.420 0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.850 4.761 0.051 1.00 0.00 H new ATOM 87 N CYS A 7 -1.513 7.401 -0.013 1.00 0.00 N ATOM 88 CA CYS A 7 -1.769 8.412 -1.078 1.00 0.00 C ATOM 89 C CYS A 7 -1.489 9.806 -0.520 1.00 0.00 C ATOM 90 O CYS A 7 -0.748 10.576 -1.098 1.00 0.00 O ATOM 91 CB CYS A 7 -3.223 8.312 -1.546 1.00 0.00 C ATOM 92 SG CYS A 7 -3.453 9.380 -2.986 1.00 0.00 S ATOM 0 H CYS A 7 -2.344 6.948 0.367 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.115 8.226 -1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.467 7.280 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.898 8.611 -0.744 1.00 0.00 H new ATOM 97 N THR A 8 -2.056 10.132 0.608 1.00 0.00 N ATOM 98 CA THR A 8 -1.795 11.472 1.201 1.00 0.00 C ATOM 99 C THR A 8 -0.419 11.444 1.870 1.00 0.00 C ATOM 100 O THR A 8 -0.074 10.501 2.553 1.00 0.00 O ATOM 101 CB THR A 8 -2.871 11.797 2.242 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.874 10.795 3.250 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.240 11.845 1.561 1.00 0.00 C ATOM 0 H THR A 8 -2.685 9.532 1.142 1.00 0.00 H new ATOM 0 HA THR A 8 -1.818 12.236 0.424 1.00 0.00 H new ATOM 0 HB THR A 8 -2.658 12.765 2.696 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.412 10.032 2.951 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.006 12.076 2.301 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.236 12.615 0.790 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.454 10.878 1.107 1.00 0.00 H new ATOM 111 N SER A 9 0.377 12.459 1.670 1.00 0.00 N ATOM 112 CA SER A 9 1.732 12.466 2.288 1.00 0.00 C ATOM 113 C SER A 9 2.639 11.512 1.501 1.00 0.00 C ATOM 114 O SER A 9 2.570 11.444 0.290 1.00 0.00 O ATOM 115 CB SER A 9 1.629 12.006 3.745 1.00 0.00 C ATOM 116 OG SER A 9 2.638 12.647 4.514 1.00 0.00 O ATOM 0 H SER A 9 0.149 13.279 1.108 1.00 0.00 H new ATOM 0 HA SER A 9 2.151 13.472 2.263 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.644 12.246 4.145 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.743 10.924 3.805 1.00 0.00 H new ATOM 0 HG SER A 9 2.573 12.355 5.447 1.00 0.00 H new ATOM 122 N ILE A 10 3.484 10.774 2.168 1.00 0.00 N ATOM 123 CA ILE A 10 4.380 9.831 1.438 1.00 0.00 C ATOM 124 C ILE A 10 4.401 8.484 2.160 1.00 0.00 C ATOM 125 O ILE A 10 4.654 8.409 3.346 1.00 0.00 O ATOM 126 CB ILE A 10 5.797 10.403 1.392 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.727 11.903 1.122 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.585 9.724 0.269 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.009 12.135 -0.204 1.00 0.00 C ATOM 0 H ILE A 10 3.593 10.782 3.182 1.00 0.00 H new ATOM 0 HA ILE A 10 4.009 9.695 0.422 1.00 0.00 H new ATOM 0 HB ILE A 10 6.293 10.224 2.346 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.197 12.407 1.930 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.731 12.327 1.086 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.595 10.131 0.236 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.632 8.651 0.455 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.089 9.905 -0.685 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.954 13.205 -0.406 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.558 11.642 -1.006 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.001 11.724 -0.149 1.00 0.00 H new ATOM 141 N CYS A 11 4.136 7.415 1.458 1.00 0.00 N ATOM 142 CA CYS A 11 4.144 6.080 2.119 1.00 0.00 C ATOM 143 C CYS A 11 5.470 5.372 1.852 1.00 0.00 C ATOM 144 O CYS A 11 6.252 5.779 1.015 1.00 0.00 O ATOM 145 CB CYS A 11 3.008 5.210 1.574 1.00 0.00 C ATOM 146 SG CYS A 11 2.186 4.367 2.950 1.00 0.00 S ATOM 0 H CYS A 11 3.916 7.409 0.462 1.00 0.00 H new ATOM 0 HA CYS A 11 4.011 6.229 3.190 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.292 5.826 1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.401 4.479 0.868 1.00 0.00 H new ATOM 151 N SER A 12 5.715 4.302 2.553 1.00 0.00 N ATOM 152 CA SER A 12 6.974 3.538 2.347 1.00 0.00 C ATOM 153 C SER A 12 6.616 2.094 1.998 1.00 0.00 C ATOM 154 O SER A 12 5.819 1.467 2.664 1.00 0.00 O ATOM 155 CB SER A 12 7.803 3.561 3.631 1.00 0.00 C ATOM 156 OG SER A 12 8.475 4.809 3.736 1.00 0.00 O ATOM 0 H SER A 12 5.092 3.921 3.265 1.00 0.00 H new ATOM 0 HA SER A 12 7.554 3.986 1.540 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.158 3.409 4.496 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.526 2.745 3.625 1.00 0.00 H new ATOM 0 HG SER A 12 9.006 4.826 4.560 1.00 0.00 H new ATOM 162 N LEU A 13 7.192 1.557 0.960 1.00 0.00 N ATOM 163 CA LEU A 13 6.871 0.151 0.582 1.00 0.00 C ATOM 164 C LEU A 13 6.904 -0.709 1.832 1.00 0.00 C ATOM 165 O LEU A 13 6.198 -1.691 1.954 1.00 0.00 O ATOM 166 CB LEU A 13 7.904 -0.349 -0.425 1.00 0.00 C ATOM 167 CG LEU A 13 7.496 0.124 -1.818 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.128 1.609 -1.767 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.658 -0.084 -2.793 1.00 0.00 C ATOM 0 H LEU A 13 7.868 2.027 0.359 1.00 0.00 H new ATOM 0 HA LEU A 13 5.881 0.098 0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.894 0.031 -0.172 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.963 -1.437 -0.397 1.00 0.00 H new ATOM 0 HG LEU A 13 6.634 -0.451 -2.157 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.837 1.946 -2.762 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.297 1.754 -1.077 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.988 2.185 -1.426 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.364 0.254 -3.787 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.523 0.488 -2.456 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.916 -1.142 -2.832 1.00 0.00 H new ATOM 181 N TYR A 14 7.708 -0.324 2.768 1.00 0.00 N ATOM 182 CA TYR A 14 7.795 -1.084 4.040 1.00 0.00 C ATOM 183 C TYR A 14 6.478 -0.915 4.793 1.00 0.00 C ATOM 184 O TYR A 14 5.954 -1.846 5.372 1.00 0.00 O ATOM 185 CB TYR A 14 8.944 -0.528 4.884 1.00 0.00 C ATOM 186 CG TYR A 14 9.002 -1.251 6.209 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.550 -2.574 6.308 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.514 -0.599 7.339 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.611 -3.244 7.538 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.573 -1.268 8.568 1.00 0.00 C ATOM 191 CZ TYR A 14 9.123 -2.592 8.668 1.00 0.00 C ATOM 192 OH TYR A 14 9.183 -3.251 9.879 1.00 0.00 O ATOM 0 H TYR A 14 8.317 0.492 2.710 1.00 0.00 H new ATOM 0 HA TYR A 14 7.978 -2.140 3.839 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.888 -0.647 4.353 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.803 0.540 5.048 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.155 -3.077 5.438 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.863 0.420 7.262 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.263 -4.264 7.615 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.965 -0.764 9.439 1.00 0.00 H new ATOM 0 HH TYR A 14 9.565 -2.655 10.557 1.00 0.00 H new ATOM 202 N GLN A 15 5.923 0.267 4.763 1.00 0.00 N ATOM 203 CA GLN A 15 4.629 0.496 5.462 1.00 0.00 C ATOM 204 C GLN A 15 3.520 -0.067 4.593 1.00 0.00 C ATOM 205 O GLN A 15 2.500 -0.526 5.068 1.00 0.00 O ATOM 206 CB GLN A 15 4.409 1.996 5.673 1.00 0.00 C ATOM 207 CG GLN A 15 5.500 2.549 6.591 1.00 0.00 C ATOM 208 CD GLN A 15 5.066 2.396 8.049 1.00 0.00 C ATOM 209 OE1 GLN A 15 4.181 3.090 8.508 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.658 1.510 8.803 1.00 0.00 N ATOM 0 H GLN A 15 6.310 1.081 4.285 1.00 0.00 H new ATOM 0 HA GLN A 15 4.635 0.006 6.436 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.428 2.515 4.715 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.427 2.172 6.111 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.436 2.018 6.422 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.684 3.599 6.363 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.401 0.927 8.418 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.377 1.400 9.778 1.00 0.00 H new ATOM 219 N LEU A 16 3.733 -0.048 3.314 1.00 0.00 N ATOM 220 CA LEU A 16 2.724 -0.592 2.378 1.00 0.00 C ATOM 221 C LEU A 16 2.663 -2.106 2.562 1.00 0.00 C ATOM 222 O LEU A 16 1.647 -2.729 2.339 1.00 0.00 O ATOM 223 CB LEU A 16 3.149 -0.258 0.948 1.00 0.00 C ATOM 224 CG LEU A 16 2.018 -0.592 -0.028 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.806 0.296 0.254 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.498 -0.345 -1.459 1.00 0.00 C ATOM 0 H LEU A 16 4.573 0.326 2.873 1.00 0.00 H new ATOM 0 HA LEU A 16 1.743 -0.159 2.573 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.404 0.799 0.874 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.045 -0.821 0.686 1.00 0.00 H new ATOM 0 HG LEU A 16 1.735 -1.637 0.096 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.006 0.052 -0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.461 0.127 1.274 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.086 1.343 0.134 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.696 -0.582 -2.158 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.781 0.701 -1.572 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.360 -0.979 -1.668 1.00 0.00 H new ATOM 238 N GLU A 17 3.750 -2.704 2.978 1.00 0.00 N ATOM 239 CA GLU A 17 3.755 -4.178 3.181 1.00 0.00 C ATOM 240 C GLU A 17 2.655 -4.550 4.173 1.00 0.00 C ATOM 241 O GLU A 17 2.135 -5.649 4.164 1.00 0.00 O ATOM 242 CB GLU A 17 5.117 -4.611 3.731 1.00 0.00 C ATOM 243 CG GLU A 17 5.476 -5.993 3.184 1.00 0.00 C ATOM 244 CD GLU A 17 6.228 -6.784 4.255 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.182 -6.252 4.797 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.835 -7.909 4.516 1.00 0.00 O ATOM 0 H GLU A 17 4.631 -2.234 3.185 1.00 0.00 H new ATOM 0 HA GLU A 17 3.575 -4.683 2.232 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.881 -3.887 3.448 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.089 -4.636 4.820 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.572 -6.526 2.890 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.092 -5.894 2.290 1.00 0.00 H new ATOM 253 N ASN A 18 2.292 -3.635 5.025 1.00 0.00 N ATOM 254 CA ASN A 18 1.222 -3.922 6.018 1.00 0.00 C ATOM 255 C ASN A 18 -0.142 -3.875 5.325 1.00 0.00 C ATOM 256 O ASN A 18 -1.164 -4.133 5.929 1.00 0.00 O ATOM 257 CB ASN A 18 1.265 -2.871 7.130 1.00 0.00 C ATOM 258 CG ASN A 18 1.004 -3.543 8.479 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.120 -3.876 8.797 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.002 -3.758 9.291 1.00 0.00 N ATOM 0 H ASN A 18 2.691 -2.698 5.077 1.00 0.00 H new ATOM 0 HA ASN A 18 1.378 -4.912 6.446 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.236 -2.377 7.140 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.517 -2.100 6.945 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.838 -4.206 10.193 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.946 -3.478 9.024 1.00 0.00 H new ATOM 267 N TYR A 19 -0.168 -3.548 4.061 1.00 0.00 N ATOM 268 CA TYR A 19 -1.466 -3.487 3.336 1.00 0.00 C ATOM 269 C TYR A 19 -1.779 -4.855 2.741 1.00 0.00 C ATOM 270 O TYR A 19 -2.913 -5.163 2.429 1.00 0.00 O ATOM 271 CB TYR A 19 -1.372 -2.467 2.199 1.00 0.00 C ATOM 272 CG TYR A 19 -1.433 -1.052 2.760 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.240 -0.820 4.135 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.675 0.032 1.903 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.290 0.487 4.639 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.725 1.334 2.411 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.531 1.562 3.778 1.00 0.00 C ATOM 278 OH TYR A 19 -1.582 2.849 4.275 1.00 0.00 O ATOM 0 H TYR A 19 0.654 -3.321 3.501 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.251 -3.194 4.033 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.442 -2.609 1.649 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.187 -2.622 1.492 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.053 -1.649 4.802 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.823 -0.140 0.847 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.142 0.664 5.694 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.914 2.165 1.747 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.735 2.820 5.243 1.00 0.00 H new ATOM 288 N CYS A 20 -0.784 -5.674 2.566 1.00 0.00 N ATOM 289 CA CYS A 20 -1.032 -7.013 1.974 1.00 0.00 C ATOM 290 C CYS A 20 -1.606 -7.954 3.036 1.00 0.00 C ATOM 291 O CYS A 20 -1.305 -7.841 4.208 1.00 0.00 O ATOM 292 CB CYS A 20 0.275 -7.568 1.384 1.00 0.00 C ATOM 293 SG CYS A 20 1.248 -8.459 2.619 1.00 0.00 S ATOM 0 H CYS A 20 0.187 -5.475 2.806 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.762 -6.929 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.044 -8.235 0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.867 -6.748 0.978 1.00 0.00 H new ATOM 298 N ASN A 21 -2.446 -8.870 2.629 1.00 0.00 N ATOM 299 CA ASN A 21 -3.067 -9.822 3.597 1.00 0.00 C ATOM 300 C ASN A 21 -2.042 -10.226 4.661 1.00 0.00 C ATOM 301 O ASN A 21 -2.742 -9.715 5.543 1.00 0.00 O ATOM 302 CB ASN A 21 -3.537 -11.069 2.848 1.00 0.00 C ATOM 303 CG ASN A 21 -4.207 -12.036 3.826 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.888 -12.051 4.999 1.00 0.00 O ATOM 305 ND2 ASN A 21 -5.129 -12.852 3.391 1.00 0.00 N ATOM 306 OXT ASN A 21 -0.953 -10.833 4.587 1.00 0.00 O ATOM 0 H ASN A 21 -2.731 -9.000 1.658 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.916 -9.340 4.081 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.237 -10.790 2.061 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.690 -11.555 2.364 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.581 -13.501 4.035 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.397 -12.840 2.407 1.00 0.00 H new ATOM 366 N GLN B 4 7.901 8.948 -2.557 1.00 0.00 N ATOM 367 CA GLN B 4 6.836 9.462 -3.462 1.00 0.00 C ATOM 368 C GLN B 4 5.456 9.128 -2.888 1.00 0.00 C ATOM 369 O GLN B 4 5.297 8.179 -2.148 1.00 0.00 O ATOM 370 CB GLN B 4 6.978 8.803 -4.835 1.00 0.00 C ATOM 371 CG GLN B 4 7.418 9.848 -5.861 1.00 0.00 C ATOM 372 CD GLN B 4 6.898 9.453 -7.244 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.639 8.946 -8.062 1.00 0.00 O ATOM 374 NE2 GLN B 4 5.645 9.664 -7.540 1.00 0.00 N ATOM 0 HA GLN B 4 6.937 10.543 -3.554 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.708 7.995 -4.788 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.029 8.359 -5.137 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.035 10.830 -5.583 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.505 9.923 -5.877 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.023 10.090 -6.853 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.287 9.403 -8.459 1.00 0.00 H new ATOM 383 N ALA B 5 4.452 9.890 -3.234 1.00 0.00 N ATOM 384 CA ALA B 5 3.086 9.596 -2.714 1.00 0.00 C ATOM 385 C ALA B 5 2.686 8.196 -3.158 1.00 0.00 C ATOM 386 O ALA B 5 3.405 7.542 -3.889 1.00 0.00 O ATOM 387 CB ALA B 5 2.079 10.589 -3.298 1.00 0.00 C ATOM 0 H ALA B 5 4.519 10.699 -3.851 1.00 0.00 H new ATOM 0 HA ALA B 5 3.091 9.674 -1.627 1.00 0.00 H new ATOM 0 HB1 ALA B 5 1.084 10.367 -2.913 1.00 0.00 H new ATOM 0 HB2 ALA B 5 2.361 11.603 -3.013 1.00 0.00 H new ATOM 0 HB3 ALA B 5 2.074 10.506 -4.385 1.00 0.00 H new ATOM 393 N LEU B 6 1.539 7.732 -2.755 1.00 0.00 N ATOM 394 CA LEU B 6 1.119 6.386 -3.205 1.00 0.00 C ATOM 395 C LEU B 6 -0.375 6.350 -3.459 1.00 0.00 C ATOM 396 O LEU B 6 -1.192 6.300 -2.561 1.00 0.00 O ATOM 397 CB LEU B 6 1.492 5.327 -2.192 1.00 0.00 C ATOM 398 CG LEU B 6 2.259 4.243 -2.934 1.00 0.00 C ATOM 399 CD1 LEU B 6 3.750 4.507 -2.799 1.00 0.00 C ATOM 400 CD2 LEU B 6 1.908 2.886 -2.351 1.00 0.00 C ATOM 0 H LEU B 6 0.885 8.220 -2.143 1.00 0.00 H new ATOM 0 HA LEU B 6 1.644 6.172 -4.136 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.103 5.754 -1.396 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.600 4.913 -1.722 1.00 0.00 H new ATOM 0 HG LEU B 6 1.989 4.251 -3.990 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.306 3.733 -3.329 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.987 5.481 -3.226 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.028 4.496 -1.745 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.457 2.109 -2.882 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.177 2.863 -1.295 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.837 2.710 -2.457 1.00 0.00 H new ATOM 412 N CYS B 7 -0.716 6.358 -4.698 1.00 0.00 N ATOM 413 CA CYS B 7 -2.152 6.319 -5.098 1.00 0.00 C ATOM 414 C CYS B 7 -2.309 5.476 -6.368 1.00 0.00 C ATOM 415 O CYS B 7 -1.347 5.174 -7.044 1.00 0.00 O ATOM 416 CB CYS B 7 -2.643 7.740 -5.386 1.00 0.00 C ATOM 417 SG CYS B 7 -1.913 8.891 -4.196 1.00 0.00 S ATOM 0 H CYS B 7 -0.057 6.390 -5.476 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.736 5.882 -4.288 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.371 8.030 -6.401 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.731 7.779 -5.324 1.00 0.00 H new ATOM 422 N GLY B 8 -3.516 5.109 -6.706 1.00 0.00 N ATOM 423 CA GLY B 8 -3.740 4.301 -7.940 1.00 0.00 C ATOM 424 C GLY B 8 -2.976 2.976 -7.860 1.00 0.00 C ATOM 425 O GLY B 8 -2.620 2.515 -6.794 1.00 0.00 O ATOM 0 H GLY B 8 -4.359 5.335 -6.179 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.805 4.106 -8.066 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.413 4.864 -8.814 1.00 0.00 H new ATOM 429 N SER B 9 -2.729 2.360 -8.987 1.00 0.00 N ATOM 430 CA SER B 9 -1.997 1.059 -8.996 1.00 0.00 C ATOM 431 C SER B 9 -0.648 1.214 -8.295 1.00 0.00 C ATOM 432 O SER B 9 -0.044 0.250 -7.872 1.00 0.00 O ATOM 433 CB SER B 9 -1.763 0.622 -10.442 1.00 0.00 C ATOM 434 OG SER B 9 -3.001 0.234 -11.022 1.00 0.00 O ATOM 0 H SER B 9 -3.005 2.705 -9.907 1.00 0.00 H new ATOM 0 HA SER B 9 -2.591 0.311 -8.472 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.321 1.438 -11.013 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.058 -0.208 -10.473 1.00 0.00 H new ATOM 0 HG SER B 9 -2.854 -0.045 -11.950 1.00 0.00 H new ATOM 440 N ASP B 10 -0.165 2.413 -8.168 1.00 0.00 N ATOM 441 CA ASP B 10 1.149 2.599 -7.494 1.00 0.00 C ATOM 442 C ASP B 10 1.169 1.774 -6.210 1.00 0.00 C ATOM 443 O ASP B 10 2.186 1.232 -5.830 1.00 0.00 O ATOM 444 CB ASP B 10 1.367 4.073 -7.159 1.00 0.00 C ATOM 445 CG ASP B 10 0.868 4.939 -8.316 1.00 0.00 C ATOM 446 OD1 ASP B 10 0.676 4.400 -9.394 1.00 0.00 O ATOM 447 OD2 ASP B 10 0.685 6.127 -8.105 1.00 0.00 O ATOM 0 H ASP B 10 -0.616 3.267 -8.497 1.00 0.00 H new ATOM 0 HA ASP B 10 1.946 2.270 -8.161 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.836 4.331 -6.243 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.425 4.263 -6.979 1.00 0.00 H new ATOM 452 N LEU B 11 0.051 1.659 -5.545 1.00 0.00 N ATOM 453 CA LEU B 11 0.020 0.848 -4.297 1.00 0.00 C ATOM 454 C LEU B 11 0.116 -0.616 -4.670 1.00 0.00 C ATOM 455 O LEU B 11 0.874 -1.366 -4.095 1.00 0.00 O ATOM 456 CB LEU B 11 -1.288 1.078 -3.538 1.00 0.00 C ATOM 457 CG LEU B 11 -1.377 2.524 -3.062 1.00 0.00 C ATOM 458 CD1 LEU B 11 -2.763 3.082 -3.385 1.00 0.00 C ATOM 459 CD2 LEU B 11 -1.152 2.559 -1.550 1.00 0.00 C ATOM 0 H LEU B 11 -0.835 2.089 -5.810 1.00 0.00 H new ATOM 0 HA LEU B 11 0.854 1.142 -3.660 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.136 0.848 -4.183 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.344 0.403 -2.684 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.621 3.128 -3.564 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.827 4.116 -3.045 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.929 3.043 -4.462 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.522 2.486 -2.879 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.213 3.588 -1.197 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.916 1.959 -1.055 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.167 2.154 -1.319 1.00 0.00 H new ATOM 471 N VAL B 12 -0.640 -1.029 -5.636 1.00 0.00 N ATOM 472 CA VAL B 12 -0.569 -2.448 -6.044 1.00 0.00 C ATOM 473 C VAL B 12 0.845 -2.720 -6.553 1.00 0.00 C ATOM 474 O VAL B 12 1.526 -3.575 -6.050 1.00 0.00 O ATOM 475 CB VAL B 12 -1.630 -2.759 -7.113 1.00 0.00 C ATOM 476 CG1 VAL B 12 -2.878 -1.915 -6.850 1.00 0.00 C ATOM 477 CG2 VAL B 12 -1.105 -2.477 -8.525 1.00 0.00 C ATOM 0 H VAL B 12 -1.299 -0.451 -6.158 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.781 -3.101 -5.197 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.875 -3.819 -7.052 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.631 -2.134 -7.607 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.276 -2.151 -5.863 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.618 -0.857 -6.893 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.881 -2.708 -9.255 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.830 -1.425 -8.608 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.229 -3.097 -8.718 1.00 0.00 H new ATOM 487 N GLU B 13 1.311 -1.977 -7.516 1.00 0.00 N ATOM 488 CA GLU B 13 2.696 -2.208 -8.013 1.00 0.00 C ATOM 489 C GLU B 13 3.634 -2.387 -6.820 1.00 0.00 C ATOM 490 O GLU B 13 4.485 -3.257 -6.810 1.00 0.00 O ATOM 491 CB GLU B 13 3.149 -1.010 -8.844 1.00 0.00 C ATOM 492 CG GLU B 13 2.611 -1.153 -10.267 1.00 0.00 C ATOM 493 CD GLU B 13 3.367 -0.203 -11.199 1.00 0.00 C ATOM 494 OE1 GLU B 13 4.353 0.365 -10.758 1.00 0.00 O ATOM 495 OE2 GLU B 13 2.949 -0.060 -12.335 1.00 0.00 O ATOM 0 H GLU B 13 0.799 -1.226 -7.978 1.00 0.00 H new ATOM 0 HA GLU B 13 2.717 -3.104 -8.634 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.787 -0.084 -8.397 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.237 -0.953 -8.858 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.726 -2.182 -10.608 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.545 -0.927 -10.288 1.00 0.00 H new ATOM 502 N ALA B 14 3.470 -1.591 -5.798 1.00 0.00 N ATOM 503 CA ALA B 14 4.345 -1.742 -4.603 1.00 0.00 C ATOM 504 C ALA B 14 3.848 -2.937 -3.805 1.00 0.00 C ATOM 505 O ALA B 14 4.586 -3.845 -3.475 1.00 0.00 O ATOM 506 CB ALA B 14 4.271 -0.478 -3.742 1.00 0.00 C ATOM 0 H ALA B 14 2.773 -0.848 -5.740 1.00 0.00 H new ATOM 0 HA ALA B 14 5.380 -1.894 -4.909 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.913 -0.594 -2.869 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.604 0.380 -4.326 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.243 -0.319 -3.417 1.00 0.00 H new ATOM 512 N LEU B 15 2.585 -2.943 -3.522 1.00 0.00 N ATOM 513 CA LEU B 15 1.980 -4.070 -2.773 1.00 0.00 C ATOM 514 C LEU B 15 2.253 -5.363 -3.539 1.00 0.00 C ATOM 515 O LEU B 15 2.978 -6.227 -3.100 1.00 0.00 O ATOM 516 CB LEU B 15 0.472 -3.858 -2.690 1.00 0.00 C ATOM 517 CG LEU B 15 0.132 -2.982 -1.491 1.00 0.00 C ATOM 518 CD1 LEU B 15 -1.307 -2.504 -1.619 1.00 0.00 C ATOM 519 CD2 LEU B 15 0.274 -3.795 -0.209 1.00 0.00 C ATOM 0 H LEU B 15 1.933 -2.203 -3.782 1.00 0.00 H new ATOM 0 HA LEU B 15 2.403 -4.126 -1.770 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.112 -3.390 -3.606 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.034 -4.819 -2.603 1.00 0.00 H new ATOM 0 HG LEU B 15 0.809 -2.128 -1.458 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.559 -1.876 -0.765 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.419 -1.929 -2.538 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.975 -3.365 -1.646 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.031 -3.168 0.649 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.406 -4.646 -0.241 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.299 -4.153 -0.117 1.00 0.00 H new ATOM 531 N TYR B 16 1.679 -5.477 -4.702 1.00 0.00 N ATOM 532 CA TYR B 16 1.875 -6.681 -5.556 1.00 0.00 C ATOM 533 C TYR B 16 3.314 -7.139 -5.468 1.00 0.00 C ATOM 534 O TYR B 16 3.626 -8.302 -5.621 1.00 0.00 O ATOM 535 CB TYR B 16 1.620 -6.295 -7.011 1.00 0.00 C ATOM 536 CG TYR B 16 0.388 -6.958 -7.532 1.00 0.00 C ATOM 537 CD1 TYR B 16 0.089 -8.274 -7.183 1.00 0.00 C ATOM 538 CD2 TYR B 16 -0.458 -6.238 -8.377 1.00 0.00 C ATOM 539 CE1 TYR B 16 -1.072 -8.879 -7.682 1.00 0.00 C ATOM 540 CE2 TYR B 16 -1.618 -6.835 -8.879 1.00 0.00 C ATOM 541 CZ TYR B 16 -1.929 -8.158 -8.531 1.00 0.00 C ATOM 542 OH TYR B 16 -3.072 -8.751 -9.025 1.00 0.00 O ATOM 0 H TYR B 16 1.067 -4.769 -5.107 1.00 0.00 H new ATOM 0 HA TYR B 16 1.198 -7.468 -5.223 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.517 -5.213 -7.091 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.477 -6.580 -7.622 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.750 -8.825 -6.530 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.216 -5.220 -8.643 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.308 -9.898 -7.415 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.273 -6.279 -9.533 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.551 -8.114 -9.595 1.00 0.00 H new ATOM 552 N LEU B 17 4.196 -6.214 -5.284 1.00 0.00 N ATOM 553 CA LEU B 17 5.632 -6.574 -5.258 1.00 0.00 C ATOM 554 C LEU B 17 6.103 -6.963 -3.852 1.00 0.00 C ATOM 555 O LEU B 17 7.219 -7.408 -3.671 1.00 0.00 O ATOM 556 CB LEU B 17 6.447 -5.387 -5.759 1.00 0.00 C ATOM 557 CG LEU B 17 6.850 -5.649 -7.205 1.00 0.00 C ATOM 558 CD1 LEU B 17 5.646 -5.413 -8.119 1.00 0.00 C ATOM 559 CD2 LEU B 17 7.988 -4.706 -7.601 1.00 0.00 C ATOM 0 H LEU B 17 3.989 -5.224 -5.150 1.00 0.00 H new ATOM 0 HA LEU B 17 5.777 -7.441 -5.903 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.862 -4.470 -5.690 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.333 -5.247 -5.139 1.00 0.00 H new ATOM 0 HG LEU B 17 7.187 -6.681 -7.306 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.933 -5.600 -9.154 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.838 -6.089 -7.838 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.308 -4.382 -8.017 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.274 -4.896 -8.636 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.656 -3.673 -7.500 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.845 -4.877 -6.950 1.00 0.00 H new ATOM 571 N VAL B 18 5.285 -6.795 -2.854 1.00 0.00 N ATOM 572 CA VAL B 18 5.724 -7.155 -1.471 1.00 0.00 C ATOM 573 C VAL B 18 5.085 -8.475 -1.020 1.00 0.00 C ATOM 574 O VAL B 18 5.751 -9.331 -0.471 1.00 0.00 O ATOM 575 CB VAL B 18 5.340 -6.042 -0.493 1.00 0.00 C ATOM 576 CG1 VAL B 18 6.369 -4.914 -0.570 1.00 0.00 C ATOM 577 CG2 VAL B 18 3.967 -5.496 -0.855 1.00 0.00 C ATOM 0 H VAL B 18 4.337 -6.427 -2.930 1.00 0.00 H new ATOM 0 HA VAL B 18 6.807 -7.276 -1.480 1.00 0.00 H new ATOM 0 HB VAL B 18 5.317 -6.445 0.519 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.094 -4.122 0.127 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.354 -5.301 -0.309 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.394 -4.513 -1.583 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.695 -4.704 -0.158 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.990 -5.095 -1.868 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.230 -6.297 -0.799 1.00 0.00 H new ATOM 587 N CYS B 19 3.806 -8.658 -1.232 1.00 0.00 N ATOM 588 CA CYS B 19 3.172 -9.933 -0.791 1.00 0.00 C ATOM 589 C CYS B 19 3.005 -10.873 -1.987 1.00 0.00 C ATOM 590 O CYS B 19 3.337 -12.041 -1.930 1.00 0.00 O ATOM 591 CB CYS B 19 1.816 -9.650 -0.144 1.00 0.00 C ATOM 592 SG CYS B 19 1.906 -10.093 1.618 1.00 0.00 S ATOM 0 H CYS B 19 3.183 -7.989 -1.685 1.00 0.00 H new ATOM 0 HA CYS B 19 3.815 -10.413 -0.054 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.556 -8.597 -0.256 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.034 -10.226 -0.639 1.00 0.00 H new ATOM 597 N GLY B 20 2.519 -10.360 -3.073 1.00 0.00 N ATOM 598 CA GLY B 20 2.345 -11.185 -4.303 1.00 0.00 C ATOM 599 C GLY B 20 1.477 -12.420 -4.040 1.00 0.00 C ATOM 600 O GLY B 20 1.874 -13.336 -3.351 1.00 0.00 O ATOM 0 H GLY B 20 2.228 -9.387 -3.168 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.888 -10.579 -5.086 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.322 -11.499 -4.672 1.00 0.00 H new ATOM 604 N GLU B 21 0.302 -12.448 -4.620 1.00 0.00 N ATOM 605 CA GLU B 21 -0.615 -13.621 -4.461 1.00 0.00 C ATOM 606 C GLU B 21 -1.273 -13.620 -3.084 1.00 0.00 C ATOM 607 O GLU B 21 -2.154 -14.412 -2.811 1.00 0.00 O ATOM 608 CB GLU B 21 0.172 -14.921 -4.638 1.00 0.00 C ATOM 609 CG GLU B 21 0.956 -14.870 -5.950 1.00 0.00 C ATOM 610 CD GLU B 21 0.143 -15.550 -7.053 1.00 0.00 C ATOM 611 OE1 GLU B 21 -0.427 -16.596 -6.783 1.00 0.00 O ATOM 612 OE2 GLU B 21 0.101 -15.014 -8.148 1.00 0.00 O ATOM 0 H GLU B 21 -0.066 -11.698 -5.205 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.392 -13.548 -5.221 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.854 -15.062 -3.800 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.508 -15.773 -4.642 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.165 -13.835 -6.222 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.918 -15.369 -5.832 1.00 0.00 H new ATOM 619 N ARG B 22 -0.859 -12.754 -2.210 1.00 0.00 N ATOM 620 CA ARG B 22 -1.474 -12.733 -0.852 1.00 0.00 C ATOM 621 C ARG B 22 -2.891 -12.141 -0.909 1.00 0.00 C ATOM 622 O ARG B 22 -3.581 -12.081 0.089 1.00 0.00 O ATOM 623 CB ARG B 22 -0.598 -11.897 0.093 1.00 0.00 C ATOM 624 CG ARG B 22 -1.096 -10.445 0.159 1.00 0.00 C ATOM 625 CD ARG B 22 -1.308 -9.902 -1.261 1.00 0.00 C ATOM 626 NE ARG B 22 -0.536 -8.649 -1.471 1.00 0.00 N ATOM 627 CZ ARG B 22 0.210 -8.517 -2.527 1.00 0.00 C ATOM 628 NH1 ARG B 22 -0.044 -9.205 -3.607 1.00 0.00 N ATOM 629 NH2 ARG B 22 1.200 -7.680 -2.514 1.00 0.00 N ATOM 0 H ARG B 22 -0.127 -12.062 -2.371 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.542 -13.755 -0.480 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.610 -12.336 1.091 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.436 -11.916 -0.251 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -2.029 -10.396 0.720 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.372 -9.827 0.690 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.999 -10.651 -1.991 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.368 -9.713 -1.428 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.592 -7.894 -0.787 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.833 -9.852 -3.626 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.546 -9.096 -4.432 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.391 -7.129 -1.677 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.788 -7.573 -3.340 1.00 0.00 H new ATOM 643 N GLY B 23 -3.316 -11.661 -2.047 1.00 0.00 N ATOM 644 CA GLY B 23 -4.666 -11.031 -2.110 1.00 0.00 C ATOM 645 C GLY B 23 -4.628 -9.808 -1.196 1.00 0.00 C ATOM 646 O GLY B 23 -4.798 -9.916 0.002 1.00 0.00 O ATOM 0 H GLY B 23 -2.795 -11.677 -2.924 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.910 -10.742 -3.132 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -5.435 -11.732 -1.785 1.00 0.00 H new ATOM 650 N PHE B 24 -4.366 -8.649 -1.738 1.00 0.00 N ATOM 651 CA PHE B 24 -4.275 -7.443 -0.865 1.00 0.00 C ATOM 652 C PHE B 24 -5.636 -6.762 -0.740 1.00 0.00 C ATOM 653 O PHE B 24 -6.643 -7.272 -1.189 1.00 0.00 O ATOM 654 CB PHE B 24 -3.220 -6.441 -1.367 1.00 0.00 C ATOM 655 CG PHE B 24 -3.015 -6.495 -2.870 1.00 0.00 C ATOM 656 CD1 PHE B 24 -2.395 -7.600 -3.474 1.00 0.00 C ATOM 657 CD2 PHE B 24 -3.404 -5.402 -3.655 1.00 0.00 C ATOM 658 CE1 PHE B 24 -2.174 -7.612 -4.857 1.00 0.00 C ATOM 659 CE2 PHE B 24 -3.188 -5.418 -5.040 1.00 0.00 C ATOM 660 CZ PHE B 24 -2.572 -6.523 -5.640 1.00 0.00 C ATOM 0 H PHE B 24 -4.213 -8.486 -2.733 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.958 -7.786 0.120 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.521 -5.433 -1.083 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.271 -6.642 -0.869 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.088 -8.442 -2.871 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.871 -4.545 -3.192 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.696 -8.463 -5.319 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.497 -4.578 -5.644 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.404 -6.535 -6.707 1.00 0.00 H new ATOM 670 N PHE B 25 -5.672 -5.627 -0.097 1.00 0.00 N ATOM 671 CA PHE B 25 -6.967 -4.924 0.102 1.00 0.00 C ATOM 672 C PHE B 25 -7.031 -3.663 -0.754 1.00 0.00 C ATOM 673 O PHE B 25 -7.667 -2.694 -0.392 1.00 0.00 O ATOM 674 CB PHE B 25 -7.099 -4.536 1.574 1.00 0.00 C ATOM 675 CG PHE B 25 -8.551 -4.567 1.972 1.00 0.00 C ATOM 676 CD1 PHE B 25 -9.198 -5.794 2.165 1.00 0.00 C ATOM 677 CD2 PHE B 25 -9.252 -3.368 2.151 1.00 0.00 C ATOM 678 CE1 PHE B 25 -10.548 -5.823 2.536 1.00 0.00 C ATOM 679 CE2 PHE B 25 -10.602 -3.395 2.523 1.00 0.00 C ATOM 680 CZ PHE B 25 -11.250 -4.622 2.717 1.00 0.00 C ATOM 0 H PHE B 25 -4.858 -5.157 0.299 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.779 -5.589 -0.192 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.526 -5.224 2.195 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.687 -3.540 1.737 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.656 -6.718 2.028 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.752 -2.423 2.002 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.048 -6.769 2.683 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.143 -2.471 2.660 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.290 -4.643 3.006 1.00 0.00 H new ATOM 690 N TYR B 26 -6.396 -3.658 -1.887 1.00 0.00 N ATOM 691 CA TYR B 26 -6.461 -2.442 -2.741 1.00 0.00 C ATOM 692 C TYR B 26 -7.797 -2.431 -3.477 1.00 0.00 C ATOM 693 O TYR B 26 -7.890 -2.818 -4.624 1.00 0.00 O ATOM 694 CB TYR B 26 -5.336 -2.448 -3.767 1.00 0.00 C ATOM 695 CG TYR B 26 -5.487 -1.231 -4.645 1.00 0.00 C ATOM 696 CD1 TYR B 26 -5.143 0.035 -4.152 1.00 0.00 C ATOM 697 CD2 TYR B 26 -5.988 -1.365 -5.945 1.00 0.00 C ATOM 698 CE1 TYR B 26 -5.299 1.169 -4.964 1.00 0.00 C ATOM 699 CE2 TYR B 26 -6.147 -0.233 -6.757 1.00 0.00 C ATOM 700 CZ TYR B 26 -5.801 1.034 -6.265 1.00 0.00 C ATOM 701 OH TYR B 26 -5.958 2.151 -7.060 1.00 0.00 O ATOM 0 H TYR B 26 -5.842 -4.430 -2.257 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.360 -1.559 -2.110 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.367 -2.438 -3.268 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.375 -3.357 -4.368 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.758 0.138 -3.148 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.252 -2.341 -6.323 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.032 2.145 -4.586 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.535 -0.337 -7.759 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.316 1.884 -7.932 1.00 0.00 H new ATOM 711 N THR B 27 -8.835 -1.999 -2.824 1.00 0.00 N ATOM 712 CA THR B 27 -10.164 -1.974 -3.489 1.00 0.00 C ATOM 713 C THR B 27 -10.741 -0.561 -3.449 1.00 0.00 C ATOM 714 O THR B 27 -10.426 0.225 -2.578 1.00 0.00 O ATOM 715 CB THR B 27 -11.107 -2.938 -2.773 1.00 0.00 C ATOM 716 OG1 THR B 27 -11.006 -2.741 -1.370 1.00 0.00 O ATOM 717 CG2 THR B 27 -10.718 -4.375 -3.123 1.00 0.00 C ATOM 0 H THR B 27 -8.822 -1.663 -1.861 1.00 0.00 H new ATOM 0 HA THR B 27 -10.052 -2.280 -4.529 1.00 0.00 H new ATOM 0 HB THR B 27 -12.134 -2.753 -3.089 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.612 -3.358 -0.909 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.388 -5.068 -2.614 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.795 -4.521 -4.200 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.693 -4.562 -2.804 1.00 0.00 H new