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 : amide:sc= 0.67 K(o=1.7,f=-0.8) USER MOD Set 1.2: A 19 TYR OH : rot 32:sc= 0.994 USER MOD Single : A 8 THR OG1 : rot -102:sc= 0.687 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= -0.0794 X(o=-0.079,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -1.05 F(o=-3.2,f=-1.1) 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 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.129 2.902 3.603 1.00 0.00 N ATOM 11 CA ILE A 2 -5.276 2.136 2.657 1.00 0.00 C ATOM 12 C ILE A 2 -4.736 3.068 1.575 1.00 0.00 C ATOM 13 O ILE A 2 -3.568 3.046 1.243 1.00 0.00 O ATOM 14 CB ILE A 2 -6.115 1.039 2.008 1.00 0.00 C ATOM 15 CG1 ILE A 2 -6.809 0.210 3.093 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.211 0.135 1.176 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.803 -0.151 4.189 1.00 0.00 C ATOM 0 HA ILE A 2 -4.439 1.694 3.198 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.869 1.493 1.365 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.639 0.773 3.519 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.229 -0.697 2.658 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.809 -0.649 0.712 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.721 0.724 0.401 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.457 -0.317 1.820 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.300 -0.741 4.959 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.987 -0.731 3.757 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.404 0.762 4.632 1.00 0.00 H new ATOM 29 N VAL A 3 -5.582 3.882 1.021 1.00 0.00 N ATOM 30 CA VAL A 3 -5.130 4.816 -0.047 1.00 0.00 C ATOM 31 C VAL A 3 -4.990 6.223 0.528 1.00 0.00 C ATOM 32 O VAL A 3 -4.170 7.005 0.092 1.00 0.00 O ATOM 33 CB VAL A 3 -6.158 4.836 -1.178 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.692 5.804 -2.263 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.298 3.432 -1.768 1.00 0.00 C ATOM 0 H VAL A 3 -6.572 3.944 1.260 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.167 4.481 -0.432 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.124 5.160 -0.790 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.422 5.822 -3.072 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.594 6.804 -1.841 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.727 5.478 -2.652 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.031 3.448 -2.574 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.335 3.104 -2.160 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.628 2.742 -0.991 1.00 0.00 H new ATOM 45 N GLU A 4 -5.786 6.547 1.501 1.00 0.00 N ATOM 46 CA GLU A 4 -5.713 7.905 2.109 1.00 0.00 C ATOM 47 C GLU A 4 -4.351 8.105 2.779 1.00 0.00 C ATOM 48 O GLU A 4 -4.017 9.190 3.207 1.00 0.00 O ATOM 49 CB GLU A 4 -6.818 8.055 3.155 1.00 0.00 C ATOM 50 CG GLU A 4 -8.085 7.352 2.667 1.00 0.00 C ATOM 51 CD GLU A 4 -9.305 8.215 2.994 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.414 8.646 4.130 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.110 8.431 2.103 1.00 0.00 O ATOM 0 H GLU A 4 -6.489 5.929 1.906 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.842 8.653 1.327 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.495 7.627 4.104 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.022 9.111 3.335 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.026 7.178 1.593 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.178 6.376 3.143 1.00 0.00 H new ATOM 60 N GLN A 5 -3.564 7.068 2.887 1.00 0.00 N ATOM 61 CA GLN A 5 -2.234 7.218 3.541 1.00 0.00 C ATOM 62 C GLN A 5 -1.120 7.199 2.489 1.00 0.00 C ATOM 63 O GLN A 5 -0.293 8.088 2.432 1.00 0.00 O ATOM 64 CB GLN A 5 -2.020 6.065 4.525 1.00 0.00 C ATOM 65 CG GLN A 5 -0.628 6.181 5.149 1.00 0.00 C ATOM 66 CD GLN A 5 -0.384 4.992 6.081 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.858 3.902 5.831 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.343 5.159 7.151 1.00 0.00 N ATOM 0 H GLN A 5 -3.783 6.130 2.553 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.205 8.170 4.071 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.783 6.090 5.303 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.121 5.110 4.010 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.131 6.205 4.367 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.544 7.115 5.705 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.740 6.075 7.360 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.514 4.374 7.779 1.00 0.00 H new ATOM 77 N CYS A 6 -1.083 6.186 1.667 1.00 0.00 N ATOM 78 CA CYS A 6 -0.011 6.101 0.633 1.00 0.00 C ATOM 79 C CYS A 6 -0.305 7.065 -0.518 1.00 0.00 C ATOM 80 O CYS A 6 0.584 7.469 -1.242 1.00 0.00 O ATOM 81 CB CYS A 6 0.054 4.670 0.095 1.00 0.00 C ATOM 82 SG CYS A 6 0.348 3.532 1.470 1.00 0.00 S ATOM 0 H CYS A 6 -1.749 5.413 1.666 1.00 0.00 H new ATOM 0 HA CYS A 6 0.943 6.374 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.878 4.416 -0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.851 4.582 -0.643 1.00 0.00 H new ATOM 87 N CYS A 7 -1.540 7.427 -0.703 1.00 0.00 N ATOM 88 CA CYS A 7 -1.880 8.354 -1.820 1.00 0.00 C ATOM 89 C CYS A 7 -1.796 9.807 -1.343 1.00 0.00 C ATOM 90 O CYS A 7 -1.405 10.686 -2.085 1.00 0.00 O ATOM 91 CB CYS A 7 -3.293 8.057 -2.322 1.00 0.00 C ATOM 92 SG CYS A 7 -3.635 9.077 -3.776 1.00 0.00 S ATOM 0 H CYS A 7 -2.329 7.124 -0.132 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.168 8.207 -2.632 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.388 7.001 -2.574 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.021 8.264 -1.538 1.00 0.00 H new ATOM 97 N THR A 8 -2.155 10.072 -0.117 1.00 0.00 N ATOM 98 CA THR A 8 -2.086 11.476 0.383 1.00 0.00 C ATOM 99 C THR A 8 -0.634 11.828 0.685 1.00 0.00 C ATOM 100 O THR A 8 -0.033 12.658 0.033 1.00 0.00 O ATOM 101 CB THR A 8 -2.926 11.618 1.654 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.398 10.777 2.671 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.370 11.220 1.353 1.00 0.00 C ATOM 0 H THR A 8 -2.491 9.384 0.557 1.00 0.00 H new ATOM 0 HA THR A 8 -2.477 12.152 -0.377 1.00 0.00 H new ATOM 0 HB THR A 8 -2.899 12.653 1.996 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.949 9.970 2.747 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.971 11.320 2.257 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.772 11.870 0.576 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.399 10.185 1.011 1.00 0.00 H new ATOM 111 N SER A 9 -0.068 11.196 1.665 1.00 0.00 N ATOM 112 CA SER A 9 1.350 11.479 2.015 1.00 0.00 C ATOM 113 C SER A 9 2.260 10.546 1.214 1.00 0.00 C ATOM 114 O SER A 9 1.853 9.955 0.234 1.00 0.00 O ATOM 115 CB SER A 9 1.565 11.244 3.511 1.00 0.00 C ATOM 116 OG SER A 9 2.045 12.442 4.108 1.00 0.00 O ATOM 0 H SER A 9 -0.525 10.492 2.244 1.00 0.00 H new ATOM 0 HA SER A 9 1.587 12.516 1.777 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.630 10.938 3.981 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.279 10.435 3.665 1.00 0.00 H new ATOM 0 HG SER A 9 2.183 12.297 5.067 1.00 0.00 H new ATOM 122 N ILE A 10 3.489 10.407 1.625 1.00 0.00 N ATOM 123 CA ILE A 10 4.424 9.510 0.890 1.00 0.00 C ATOM 124 C ILE A 10 4.474 8.153 1.592 1.00 0.00 C ATOM 125 O ILE A 10 4.835 8.058 2.747 1.00 0.00 O ATOM 126 CB ILE A 10 5.819 10.136 0.881 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.691 11.648 0.711 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.630 9.564 -0.280 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.804 11.944 -0.495 1.00 0.00 C ATOM 0 H ILE A 10 3.887 10.876 2.439 1.00 0.00 H new ATOM 0 HA ILE A 10 4.080 9.376 -0.136 1.00 0.00 H new ATOM 0 HB ILE A 10 6.324 9.912 1.821 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.263 12.092 1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.675 12.095 0.572 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.624 10.011 -0.285 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.719 8.484 -0.164 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.127 9.788 -1.221 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.709 13.023 -0.621 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.251 11.512 -1.390 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.817 11.509 -0.336 1.00 0.00 H new ATOM 141 N CYS A 11 4.106 7.101 0.910 1.00 0.00 N ATOM 142 CA CYS A 11 4.131 5.760 1.559 1.00 0.00 C ATOM 143 C CYS A 11 5.456 5.059 1.277 1.00 0.00 C ATOM 144 O CYS A 11 6.038 5.203 0.220 1.00 0.00 O ATOM 145 CB CYS A 11 2.996 4.892 1.013 1.00 0.00 C ATOM 146 SG CYS A 11 1.974 4.300 2.384 1.00 0.00 S ATOM 0 H CYS A 11 3.792 7.112 -0.060 1.00 0.00 H new ATOM 0 HA CYS A 11 4.010 5.900 2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.388 5.467 0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.405 4.047 0.459 1.00 0.00 H new ATOM 151 N SER A 12 5.919 4.282 2.212 1.00 0.00 N ATOM 152 CA SER A 12 7.189 3.539 2.009 1.00 0.00 C ATOM 153 C SER A 12 6.845 2.083 1.697 1.00 0.00 C ATOM 154 O SER A 12 6.017 1.484 2.351 1.00 0.00 O ATOM 155 CB SER A 12 8.031 3.610 3.283 1.00 0.00 C ATOM 156 OG SER A 12 9.368 3.952 2.943 1.00 0.00 O ATOM 0 H SER A 12 5.469 4.129 3.114 1.00 0.00 H new ATOM 0 HA SER A 12 7.757 3.975 1.187 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.616 4.351 3.966 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.009 2.651 3.801 1.00 0.00 H new ATOM 0 HG SER A 12 9.911 4.000 3.758 1.00 0.00 H new ATOM 162 N LEU A 13 7.460 1.511 0.703 1.00 0.00 N ATOM 163 CA LEU A 13 7.151 0.093 0.352 1.00 0.00 C ATOM 164 C LEU A 13 7.065 -0.726 1.628 1.00 0.00 C ATOM 165 O LEU A 13 6.309 -1.672 1.732 1.00 0.00 O ATOM 166 CB LEU A 13 8.257 -0.475 -0.543 1.00 0.00 C ATOM 167 CG LEU A 13 8.586 0.492 -1.693 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.374 1.369 -2.039 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.764 1.383 -1.291 1.00 0.00 C ATOM 0 H LEU A 13 8.163 1.961 0.117 1.00 0.00 H new ATOM 0 HA LEU A 13 6.202 0.050 -0.182 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.153 -0.658 0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.943 -1.436 -0.950 1.00 0.00 H new ATOM 0 HG LEU A 13 8.848 -0.096 -2.573 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.634 2.043 -2.855 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.541 0.735 -2.343 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.085 1.952 -1.164 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.997 2.068 -2.106 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.501 1.954 -0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.634 0.762 -1.079 1.00 0.00 H new ATOM 181 N TYR A 14 7.829 -0.356 2.603 1.00 0.00 N ATOM 182 CA TYR A 14 7.802 -1.091 3.892 1.00 0.00 C ATOM 183 C TYR A 14 6.421 -0.923 4.530 1.00 0.00 C ATOM 184 O TYR A 14 5.875 -1.844 5.107 1.00 0.00 O ATOM 185 CB TYR A 14 8.873 -0.518 4.824 1.00 0.00 C ATOM 186 CG TYR A 14 8.884 -1.298 6.116 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.336 -2.624 6.128 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.442 -0.696 7.299 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.345 -3.348 7.328 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.450 -1.418 8.499 1.00 0.00 C ATOM 191 CZ TYR A 14 8.903 -2.746 8.513 1.00 0.00 C ATOM 192 OH TYR A 14 8.912 -3.458 9.695 1.00 0.00 O ATOM 0 H TYR A 14 8.478 0.430 2.566 1.00 0.00 H new ATOM 0 HA TYR A 14 8.001 -2.149 3.722 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.852 -0.570 4.347 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.672 0.534 5.024 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.677 -3.088 5.214 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.094 0.326 7.287 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.693 -4.370 7.339 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.108 -0.953 9.412 1.00 0.00 H new ATOM 0 HH TYR A 14 8.575 -2.892 10.420 1.00 0.00 H new ATOM 202 N GLN A 15 5.838 0.240 4.409 1.00 0.00 N ATOM 203 CA GLN A 15 4.486 0.454 4.998 1.00 0.00 C ATOM 204 C GLN A 15 3.459 -0.154 4.063 1.00 0.00 C ATOM 205 O GLN A 15 2.388 -0.566 4.464 1.00 0.00 O ATOM 206 CB GLN A 15 4.211 1.952 5.146 1.00 0.00 C ATOM 207 CG GLN A 15 4.879 2.475 6.418 1.00 0.00 C ATOM 208 CD GLN A 15 3.813 3.040 7.360 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.903 4.175 7.785 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.802 2.292 7.707 1.00 0.00 N ATOM 0 H GLN A 15 6.238 1.047 3.930 1.00 0.00 H new ATOM 0 HA GLN A 15 4.432 -0.013 5.982 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.591 2.489 4.277 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.137 2.132 5.187 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.426 1.671 6.911 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.605 3.248 6.168 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.726 1.339 7.350 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.087 2.660 8.335 1.00 0.00 H new ATOM 219 N LEU A 16 3.794 -0.220 2.814 1.00 0.00 N ATOM 220 CA LEU A 16 2.868 -0.808 1.825 1.00 0.00 C ATOM 221 C LEU A 16 2.786 -2.315 2.068 1.00 0.00 C ATOM 222 O LEU A 16 1.801 -2.950 1.760 1.00 0.00 O ATOM 223 CB LEU A 16 3.405 -0.530 0.419 1.00 0.00 C ATOM 224 CG LEU A 16 2.283 -0.714 -0.607 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.245 0.397 -0.449 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.864 -0.664 -2.020 1.00 0.00 C ATOM 0 H LEU A 16 4.680 0.112 2.433 1.00 0.00 H new ATOM 0 HA LEU A 16 1.874 -0.371 1.922 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.799 0.485 0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.231 -1.205 0.194 1.00 0.00 H new ATOM 0 HG LEU A 16 1.807 -1.680 -0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.450 0.259 -1.182 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.823 0.360 0.555 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.721 1.365 -0.607 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.063 -0.795 -2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.346 0.300 -2.181 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.598 -1.461 -2.140 1.00 0.00 H new ATOM 238 N GLU A 17 3.812 -2.899 2.627 1.00 0.00 N ATOM 239 CA GLU A 17 3.772 -4.366 2.878 1.00 0.00 C ATOM 240 C GLU A 17 2.592 -4.700 3.793 1.00 0.00 C ATOM 241 O GLU A 17 2.043 -5.785 3.749 1.00 0.00 O ATOM 242 CB GLU A 17 5.081 -4.814 3.533 1.00 0.00 C ATOM 243 CG GLU A 17 5.337 -6.283 3.197 1.00 0.00 C ATOM 244 CD GLU A 17 5.148 -7.134 4.454 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.526 -6.674 5.519 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.629 -8.231 4.331 1.00 0.00 O ATOM 0 H GLU A 17 4.668 -2.427 2.918 1.00 0.00 H new ATOM 0 HA GLU A 17 3.650 -4.890 1.930 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.908 -4.199 3.178 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.025 -4.681 4.613 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.653 -6.613 2.415 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.348 -6.408 2.809 1.00 0.00 H new ATOM 253 N ASN A 18 2.189 -3.770 4.612 1.00 0.00 N ATOM 254 CA ASN A 18 1.040 -4.025 5.527 1.00 0.00 C ATOM 255 C ASN A 18 -0.277 -3.896 4.756 1.00 0.00 C ATOM 256 O ASN A 18 -1.347 -3.913 5.331 1.00 0.00 O ATOM 257 CB ASN A 18 1.059 -3.007 6.671 1.00 0.00 C ATOM 258 CG ASN A 18 0.998 -3.743 8.011 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.033 -4.423 8.301 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.994 -3.635 8.846 1.00 0.00 N ATOM 0 H ASN A 18 2.606 -2.842 4.688 1.00 0.00 H new ATOM 0 HA ASN A 18 1.124 -5.033 5.933 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.964 -2.401 6.618 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.213 -2.326 6.580 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.963 -4.121 9.742 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.804 -3.064 8.603 1.00 0.00 H new ATOM 267 N TYR A 19 -0.211 -3.768 3.458 1.00 0.00 N ATOM 268 CA TYR A 19 -1.459 -3.641 2.658 1.00 0.00 C ATOM 269 C TYR A 19 -1.759 -4.981 1.982 1.00 0.00 C ATOM 270 O TYR A 19 -2.863 -5.230 1.537 1.00 0.00 O ATOM 271 CB TYR A 19 -1.276 -2.560 1.590 1.00 0.00 C ATOM 272 CG TYR A 19 -1.405 -1.177 2.216 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.418 -1.021 3.616 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.507 -0.042 1.396 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.531 0.254 4.181 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.621 1.232 1.965 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.632 1.380 3.357 1.00 0.00 C ATOM 278 OH TYR A 19 -1.743 2.637 3.915 1.00 0.00 O ATOM 0 H TYR A 19 0.654 -3.746 2.919 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.287 -3.365 3.311 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.298 -2.665 1.119 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.022 -2.683 0.805 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.341 -1.888 4.255 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.497 -0.152 0.322 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.540 0.369 5.255 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.701 2.102 1.329 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.256 2.662 4.765 1.00 0.00 H new ATOM 288 N CYS A 20 -0.784 -5.846 1.905 1.00 0.00 N ATOM 289 CA CYS A 20 -1.016 -7.170 1.259 1.00 0.00 C ATOM 290 C CYS A 20 -1.984 -7.984 2.121 1.00 0.00 C ATOM 291 O CYS A 20 -2.271 -7.634 3.247 1.00 0.00 O ATOM 292 CB CYS A 20 0.310 -7.923 1.132 1.00 0.00 C ATOM 293 SG CYS A 20 1.554 -6.844 0.381 1.00 0.00 S ATOM 0 H CYS A 20 0.160 -5.694 2.260 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.440 -7.022 0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.647 -8.254 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.175 -8.817 0.523 1.00 0.00 H new ATOM 298 N ASN A 21 -2.491 -9.069 1.602 1.00 0.00 N ATOM 299 CA ASN A 21 -3.438 -9.901 2.397 1.00 0.00 C ATOM 300 C ASN A 21 -2.724 -10.446 3.638 1.00 0.00 C ATOM 301 O ASN A 21 -1.642 -10.030 4.066 1.00 0.00 O ATOM 302 CB ASN A 21 -3.936 -11.066 1.541 1.00 0.00 C ATOM 303 CG ASN A 21 -5.245 -10.673 0.853 1.00 0.00 C ATOM 304 OD1 ASN A 21 -5.404 -9.447 0.435 1.00 0.00 O flip ATOM 305 ND2 ASN A 21 -6.132 -11.488 0.696 1.00 0.00 N flip ATOM 306 OXT ASN A 21 -3.335 -11.333 4.286 1.00 0.00 O ATOM 0 H ASN A 21 -2.291 -9.415 0.663 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.286 -9.290 2.706 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.186 -11.329 0.795 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.090 -11.948 2.163 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.008 -12.446 1.023 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.001 -11.214 0.237 1.00 0.00 H new ATOM 366 N GLN B 4 7.814 9.250 -2.957 1.00 0.00 N ATOM 367 CA GLN B 4 6.717 9.677 -3.869 1.00 0.00 C ATOM 368 C GLN B 4 5.362 9.311 -3.263 1.00 0.00 C ATOM 369 O GLN B 4 5.269 8.498 -2.365 1.00 0.00 O ATOM 370 CB GLN B 4 6.870 8.960 -5.212 1.00 0.00 C ATOM 371 CG GLN B 4 7.402 9.940 -6.259 1.00 0.00 C ATOM 372 CD GLN B 4 7.009 9.457 -7.656 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.137 10.024 -8.284 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.618 8.425 -8.172 1.00 0.00 N ATOM 0 HA GLN B 4 6.771 10.756 -4.011 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.552 8.116 -5.109 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.909 8.556 -5.532 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.997 10.936 -6.080 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.486 10.018 -6.181 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.350 7.949 -7.645 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.362 8.094 -9.102 1.00 0.00 H new ATOM 383 N ALA B 5 4.306 9.894 -3.762 1.00 0.00 N ATOM 384 CA ALA B 5 2.953 9.564 -3.233 1.00 0.00 C ATOM 385 C ALA B 5 2.623 8.135 -3.619 1.00 0.00 C ATOM 386 O ALA B 5 3.478 7.381 -4.041 1.00 0.00 O ATOM 387 CB ALA B 5 1.904 10.472 -3.872 1.00 0.00 C ATOM 0 H ALA B 5 4.322 10.584 -4.513 1.00 0.00 H new ATOM 0 HA ALA B 5 2.949 9.697 -2.151 1.00 0.00 H new ATOM 0 HB1 ALA B 5 0.919 10.223 -3.479 1.00 0.00 H new ATOM 0 HB2 ALA B 5 2.134 11.512 -3.641 1.00 0.00 H new ATOM 0 HB3 ALA B 5 1.910 10.330 -4.953 1.00 0.00 H new ATOM 393 N LEU B 6 1.384 7.759 -3.520 1.00 0.00 N ATOM 394 CA LEU B 6 1.022 6.389 -3.931 1.00 0.00 C ATOM 395 C LEU B 6 -0.464 6.287 -4.207 1.00 0.00 C ATOM 396 O LEU B 6 -1.296 6.263 -3.322 1.00 0.00 O ATOM 397 CB LEU B 6 1.423 5.378 -2.880 1.00 0.00 C ATOM 398 CG LEU B 6 2.241 4.303 -3.582 1.00 0.00 C ATOM 399 CD1 LEU B 6 3.724 4.624 -3.444 1.00 0.00 C ATOM 400 CD2 LEU B 6 1.936 2.949 -2.965 1.00 0.00 C ATOM 0 H LEU B 6 0.617 8.336 -3.176 1.00 0.00 H new ATOM 0 HA LEU B 6 1.567 6.166 -4.848 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.007 5.853 -2.092 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.542 4.944 -2.407 1.00 0.00 H new ATOM 0 HG LEU B 6 1.981 4.275 -4.640 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.311 3.855 -3.946 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.930 5.593 -3.899 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.993 4.654 -2.388 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.522 2.180 -3.468 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.192 2.966 -1.906 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.875 2.728 -3.078 1.00 0.00 H new ATOM 412 N CYS B 7 -0.776 6.214 -5.453 1.00 0.00 N ATOM 413 CA CYS B 7 -2.199 6.101 -5.884 1.00 0.00 C ATOM 414 C CYS B 7 -2.280 5.243 -7.151 1.00 0.00 C ATOM 415 O CYS B 7 -1.284 4.958 -7.784 1.00 0.00 O ATOM 416 CB CYS B 7 -2.754 7.494 -6.192 1.00 0.00 C ATOM 417 SG CYS B 7 -2.086 8.692 -5.011 1.00 0.00 S ATOM 0 H CYS B 7 -0.099 6.227 -6.216 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.781 5.641 -5.086 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.489 7.785 -7.209 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.843 7.483 -6.137 1.00 0.00 H new ATOM 422 N GLY B 8 -3.461 4.842 -7.533 1.00 0.00 N ATOM 423 CA GLY B 8 -3.612 4.019 -8.768 1.00 0.00 C ATOM 424 C GLY B 8 -2.817 2.715 -8.643 1.00 0.00 C ATOM 425 O GLY B 8 -2.489 2.271 -7.561 1.00 0.00 O ATOM 0 H GLY B 8 -4.331 5.049 -7.042 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.665 3.795 -8.937 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.264 4.583 -9.633 1.00 0.00 H new ATOM 429 N SER B 9 -2.514 2.098 -9.755 1.00 0.00 N ATOM 430 CA SER B 9 -1.748 0.816 -9.729 1.00 0.00 C ATOM 431 C SER B 9 -0.421 1.013 -8.997 1.00 0.00 C ATOM 432 O SER B 9 0.218 0.065 -8.588 1.00 0.00 O ATOM 433 CB SER B 9 -1.472 0.359 -11.162 1.00 0.00 C ATOM 434 OG SER B 9 -2.701 0.035 -11.798 1.00 0.00 O ATOM 0 H SER B 9 -2.766 2.429 -10.686 1.00 0.00 H new ATOM 0 HA SER B 9 -2.336 0.061 -9.207 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.960 1.147 -11.715 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.812 -0.508 -11.158 1.00 0.00 H new ATOM 0 HG SER B 9 -2.527 -0.257 -12.717 1.00 0.00 H new ATOM 440 N ASP B 10 0.007 2.229 -8.821 1.00 0.00 N ATOM 441 CA ASP B 10 1.293 2.444 -8.105 1.00 0.00 C ATOM 442 C ASP B 10 1.271 1.611 -6.824 1.00 0.00 C ATOM 443 O ASP B 10 2.248 0.984 -6.459 1.00 0.00 O ATOM 444 CB ASP B 10 1.463 3.922 -7.752 1.00 0.00 C ATOM 445 CG ASP B 10 1.029 4.786 -8.937 1.00 0.00 C ATOM 446 OD1 ASP B 10 0.790 4.231 -9.997 1.00 0.00 O ATOM 447 OD2 ASP B 10 0.946 5.991 -8.766 1.00 0.00 O ATOM 0 H ASP B 10 -0.470 3.074 -9.137 1.00 0.00 H new ATOM 0 HA ASP B 10 2.125 2.144 -8.742 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.867 4.167 -6.873 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.503 4.129 -7.500 1.00 0.00 H new ATOM 452 N LEU B 11 0.153 1.581 -6.148 1.00 0.00 N ATOM 453 CA LEU B 11 0.057 0.768 -4.904 1.00 0.00 C ATOM 454 C LEU B 11 0.172 -0.699 -5.278 1.00 0.00 C ATOM 455 O LEU B 11 1.144 -1.362 -4.976 1.00 0.00 O ATOM 456 CB LEU B 11 -1.300 0.987 -4.229 1.00 0.00 C ATOM 457 CG LEU B 11 -1.363 2.366 -3.573 1.00 0.00 C ATOM 458 CD1 LEU B 11 -2.805 2.879 -3.634 1.00 0.00 C ATOM 459 CD2 LEU B 11 -0.931 2.251 -2.108 1.00 0.00 C ATOM 0 H LEU B 11 -0.696 2.084 -6.405 1.00 0.00 H new ATOM 0 HA LEU B 11 0.853 1.064 -4.220 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.097 0.893 -4.966 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.467 0.214 -3.479 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.700 3.055 -4.096 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.861 3.863 -3.168 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.122 2.951 -4.674 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.460 2.188 -3.103 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.975 3.233 -1.638 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.599 1.568 -1.584 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.089 1.870 -2.058 1.00 0.00 H new ATOM 471 N VAL B 12 -0.825 -1.207 -5.934 1.00 0.00 N ATOM 472 CA VAL B 12 -0.794 -2.631 -6.336 1.00 0.00 C ATOM 473 C VAL B 12 0.560 -2.940 -6.965 1.00 0.00 C ATOM 474 O VAL B 12 1.188 -3.911 -6.636 1.00 0.00 O ATOM 475 CB VAL B 12 -1.914 -2.919 -7.334 1.00 0.00 C ATOM 476 CG1 VAL B 12 -3.213 -2.279 -6.846 1.00 0.00 C ATOM 477 CG2 VAL B 12 -1.554 -2.360 -8.707 1.00 0.00 C ATOM 0 H VAL B 12 -1.663 -0.695 -6.210 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.942 -3.261 -5.459 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.046 -3.998 -7.415 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.011 -2.486 -7.559 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.480 -2.693 -5.874 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.076 -1.201 -6.757 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.360 -2.572 -9.409 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.410 -1.282 -8.635 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.634 -2.826 -9.060 1.00 0.00 H new ATOM 487 N GLU B 13 1.026 -2.117 -7.858 1.00 0.00 N ATOM 488 CA GLU B 13 2.353 -2.390 -8.475 1.00 0.00 C ATOM 489 C GLU B 13 3.399 -2.514 -7.364 1.00 0.00 C ATOM 490 O GLU B 13 4.244 -3.393 -7.378 1.00 0.00 O ATOM 491 CB GLU B 13 2.733 -1.234 -9.407 1.00 0.00 C ATOM 492 CG GLU B 13 2.332 -1.580 -10.841 1.00 0.00 C ATOM 493 CD GLU B 13 3.586 -1.851 -11.673 1.00 0.00 C ATOM 494 OE1 GLU B 13 4.270 -2.818 -11.381 1.00 0.00 O ATOM 495 OE2 GLU B 13 3.843 -1.085 -12.589 1.00 0.00 O ATOM 0 H GLU B 13 0.553 -1.275 -8.186 1.00 0.00 H new ATOM 0 HA GLU B 13 2.310 -3.315 -9.050 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.234 -0.318 -9.090 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.806 -1.047 -9.353 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.683 -2.456 -10.847 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.763 -0.759 -11.278 1.00 0.00 H new ATOM 502 N ALA B 14 3.336 -1.647 -6.390 1.00 0.00 N ATOM 503 CA ALA B 14 4.321 -1.710 -5.268 1.00 0.00 C ATOM 504 C ALA B 14 3.946 -2.859 -4.342 1.00 0.00 C ATOM 505 O ALA B 14 4.779 -3.443 -3.679 1.00 0.00 O ATOM 506 CB ALA B 14 4.301 -0.394 -4.488 1.00 0.00 C ATOM 0 H ALA B 14 2.647 -0.898 -6.321 1.00 0.00 H new ATOM 0 HA ALA B 14 5.322 -1.871 -5.668 1.00 0.00 H new ATOM 0 HB1 ALA B 14 5.021 -0.444 -3.671 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.565 0.428 -5.154 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.303 -0.226 -4.083 1.00 0.00 H new ATOM 512 N LEU B 15 2.692 -3.192 -4.311 1.00 0.00 N ATOM 513 CA LEU B 15 2.231 -4.312 -3.450 1.00 0.00 C ATOM 514 C LEU B 15 2.492 -5.618 -4.188 1.00 0.00 C ATOM 515 O LEU B 15 3.082 -6.547 -3.674 1.00 0.00 O ATOM 516 CB LEU B 15 0.738 -4.165 -3.207 1.00 0.00 C ATOM 517 CG LEU B 15 0.499 -3.107 -2.146 1.00 0.00 C ATOM 518 CD1 LEU B 15 -0.830 -2.426 -2.432 1.00 0.00 C ATOM 519 CD2 LEU B 15 0.451 -3.770 -0.774 1.00 0.00 C ATOM 0 H LEU B 15 1.958 -2.733 -4.850 1.00 0.00 H new ATOM 0 HA LEU B 15 2.759 -4.304 -2.496 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.234 -3.887 -4.133 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.315 -5.118 -2.887 1.00 0.00 H new ATOM 0 HG LEU B 15 1.303 -2.371 -2.160 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.017 -1.662 -1.678 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.796 -1.962 -3.418 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.631 -3.165 -2.406 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.279 -3.012 -0.010 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.359 -4.499 -0.750 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.398 -4.273 -0.580 1.00 0.00 H new ATOM 531 N TYR B 16 2.061 -5.669 -5.406 1.00 0.00 N ATOM 532 CA TYR B 16 2.268 -6.869 -6.243 1.00 0.00 C ATOM 533 C TYR B 16 3.712 -7.296 -6.148 1.00 0.00 C ATOM 534 O TYR B 16 4.058 -8.436 -6.389 1.00 0.00 O ATOM 535 CB TYR B 16 2.002 -6.497 -7.691 1.00 0.00 C ATOM 536 CG TYR B 16 0.692 -7.061 -8.127 1.00 0.00 C ATOM 537 CD1 TYR B 16 0.353 -8.379 -7.809 1.00 0.00 C ATOM 538 CD2 TYR B 16 -0.184 -6.255 -8.847 1.00 0.00 C ATOM 539 CE1 TYR B 16 -0.885 -8.892 -8.222 1.00 0.00 C ATOM 540 CE2 TYR B 16 -1.420 -6.760 -9.261 1.00 0.00 C ATOM 541 CZ TYR B 16 -1.773 -8.083 -8.950 1.00 0.00 C ATOM 542 OH TYR B 16 -2.992 -8.586 -9.356 1.00 0.00 O ATOM 0 H TYR B 16 1.561 -4.910 -5.869 1.00 0.00 H new ATOM 0 HA TYR B 16 1.606 -7.668 -5.909 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.996 -5.413 -7.802 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.802 -6.878 -8.326 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.039 -8.998 -7.250 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.091 -5.238 -9.086 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.156 -9.909 -7.980 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.101 -6.134 -9.818 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.484 -7.895 -9.847 1.00 0.00 H new ATOM 552 N LEU B 17 4.568 -6.377 -5.841 1.00 0.00 N ATOM 553 CA LEU B 17 5.998 -6.729 -5.787 1.00 0.00 C ATOM 554 C LEU B 17 6.409 -7.080 -4.359 1.00 0.00 C ATOM 555 O LEU B 17 7.333 -7.835 -4.130 1.00 0.00 O ATOM 556 CB LEU B 17 6.820 -5.541 -6.281 1.00 0.00 C ATOM 557 CG LEU B 17 7.225 -5.782 -7.730 1.00 0.00 C ATOM 558 CD1 LEU B 17 5.971 -5.964 -8.587 1.00 0.00 C ATOM 559 CD2 LEU B 17 8.025 -4.584 -8.243 1.00 0.00 C ATOM 0 H LEU B 17 4.342 -5.406 -5.627 1.00 0.00 H new ATOM 0 HA LEU B 17 6.178 -7.597 -6.421 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.239 -4.622 -6.201 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.706 -5.413 -5.659 1.00 0.00 H new ATOM 0 HG LEU B 17 7.839 -6.680 -7.790 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.261 -6.136 -9.624 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.402 -6.819 -8.222 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.356 -5.066 -8.527 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.315 -4.757 -9.280 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.412 -3.685 -8.182 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.919 -4.456 -7.633 1.00 0.00 H new ATOM 571 N VAL B 18 5.738 -6.519 -3.402 1.00 0.00 N ATOM 572 CA VAL B 18 6.085 -6.787 -1.977 1.00 0.00 C ATOM 573 C VAL B 18 5.178 -7.878 -1.408 1.00 0.00 C ATOM 574 O VAL B 18 5.525 -8.553 -0.460 1.00 0.00 O ATOM 575 CB VAL B 18 5.884 -5.504 -1.179 1.00 0.00 C ATOM 576 CG1 VAL B 18 6.739 -4.395 -1.783 1.00 0.00 C ATOM 577 CG2 VAL B 18 4.419 -5.099 -1.250 1.00 0.00 C ATOM 0 H VAL B 18 4.956 -5.879 -3.542 1.00 0.00 H new ATOM 0 HA VAL B 18 7.121 -7.120 -1.912 1.00 0.00 H new ATOM 0 HB VAL B 18 6.174 -5.667 -0.141 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.597 -3.476 -1.214 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.789 -4.685 -1.748 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.442 -4.230 -2.819 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.267 -4.182 -0.681 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.138 -4.932 -2.290 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.801 -5.893 -0.830 1.00 0.00 H new ATOM 587 N CYS B 19 4.019 -8.057 -1.973 1.00 0.00 N ATOM 588 CA CYS B 19 3.097 -9.102 -1.454 1.00 0.00 C ATOM 589 C CYS B 19 3.532 -10.460 -1.986 1.00 0.00 C ATOM 590 O CYS B 19 3.358 -11.479 -1.350 1.00 0.00 O ATOM 591 CB CYS B 19 1.676 -8.804 -1.924 1.00 0.00 C ATOM 592 SG CYS B 19 1.280 -7.069 -1.608 1.00 0.00 S ATOM 0 H CYS B 19 3.670 -7.526 -2.771 1.00 0.00 H new ATOM 0 HA CYS B 19 3.124 -9.108 -0.364 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.582 -9.020 -2.988 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.968 -9.449 -1.404 1.00 0.00 H new ATOM 597 N GLY B 20 4.100 -10.477 -3.152 1.00 0.00 N ATOM 598 CA GLY B 20 4.551 -11.765 -3.739 1.00 0.00 C ATOM 599 C GLY B 20 3.333 -12.622 -4.079 1.00 0.00 C ATOM 600 O GLY B 20 3.234 -13.759 -3.667 1.00 0.00 O ATOM 0 H GLY B 20 4.273 -9.653 -3.728 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.142 -11.581 -4.636 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.195 -12.292 -3.035 1.00 0.00 H new ATOM 604 N GLU B 21 2.403 -12.077 -4.821 1.00 0.00 N ATOM 605 CA GLU B 21 1.180 -12.847 -5.196 1.00 0.00 C ATOM 606 C GLU B 21 0.334 -13.133 -3.951 1.00 0.00 C ATOM 607 O GLU B 21 -0.668 -13.817 -4.017 1.00 0.00 O ATOM 608 CB GLU B 21 1.583 -14.172 -5.840 1.00 0.00 C ATOM 609 CG GLU B 21 2.207 -13.908 -7.212 1.00 0.00 C ATOM 610 CD GLU B 21 2.858 -15.192 -7.730 1.00 0.00 C ATOM 611 OE1 GLU B 21 2.129 -16.118 -8.040 1.00 0.00 O ATOM 612 OE2 GLU B 21 4.076 -15.226 -7.806 1.00 0.00 O ATOM 0 H GLU B 21 2.439 -11.125 -5.185 1.00 0.00 H new ATOM 0 HA GLU B 21 0.597 -12.255 -5.902 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.293 -14.697 -5.201 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.711 -14.817 -5.944 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.444 -13.567 -7.911 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.950 -13.114 -7.139 1.00 0.00 H new ATOM 619 N ARG B 22 0.726 -12.619 -2.822 1.00 0.00 N ATOM 620 CA ARG B 22 -0.057 -12.869 -1.578 1.00 0.00 C ATOM 621 C ARG B 22 -1.397 -12.133 -1.652 1.00 0.00 C ATOM 622 O ARG B 22 -2.243 -12.284 -0.796 1.00 0.00 O ATOM 623 CB ARG B 22 0.731 -12.362 -0.369 1.00 0.00 C ATOM 624 CG ARG B 22 1.563 -13.505 0.214 1.00 0.00 C ATOM 625 CD ARG B 22 1.793 -13.257 1.706 1.00 0.00 C ATOM 626 NE ARG B 22 3.126 -12.619 1.903 1.00 0.00 N ATOM 627 CZ ARG B 22 3.991 -13.156 2.720 1.00 0.00 C ATOM 628 NH1 ARG B 22 3.921 -12.911 3.999 1.00 0.00 N ATOM 629 NH2 ARG B 22 4.929 -13.936 2.256 1.00 0.00 N ATOM 0 H ARG B 22 1.555 -12.036 -2.704 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.237 -13.939 -1.477 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.381 -11.539 -0.665 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.048 -11.973 0.386 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.049 -14.455 0.067 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.519 -13.576 -0.306 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.008 -12.614 2.104 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.743 -14.198 2.254 1.00 0.00 H new ATOM 0 HE ARG B 22 3.362 -11.764 1.400 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.190 -12.299 4.362 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.597 -13.331 4.637 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.986 -14.126 1.255 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.605 -14.356 2.894 1.00 0.00 H new ATOM 643 N GLY B 23 -1.596 -11.333 -2.665 1.00 0.00 N ATOM 644 CA GLY B 23 -2.882 -10.589 -2.782 1.00 0.00 C ATOM 645 C GLY B 23 -2.876 -9.406 -1.811 1.00 0.00 C ATOM 646 O GLY B 23 -2.090 -9.356 -0.885 1.00 0.00 O ATOM 0 H GLY B 23 -0.925 -11.163 -3.414 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.018 -10.234 -3.804 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.719 -11.251 -2.561 1.00 0.00 H new ATOM 650 N PHE B 24 -3.744 -8.452 -2.013 1.00 0.00 N ATOM 651 CA PHE B 24 -3.782 -7.274 -1.095 1.00 0.00 C ATOM 652 C PHE B 24 -5.229 -6.883 -0.808 1.00 0.00 C ATOM 653 O PHE B 24 -6.158 -7.580 -1.165 1.00 0.00 O ATOM 654 CB PHE B 24 -3.079 -6.073 -1.730 1.00 0.00 C ATOM 655 CG PHE B 24 -2.634 -6.385 -3.141 1.00 0.00 C ATOM 656 CD1 PHE B 24 -1.657 -7.362 -3.369 1.00 0.00 C ATOM 657 CD2 PHE B 24 -3.198 -5.692 -4.220 1.00 0.00 C ATOM 658 CE1 PHE B 24 -1.244 -7.648 -4.677 1.00 0.00 C ATOM 659 CE2 PHE B 24 -2.786 -5.977 -5.529 1.00 0.00 C ATOM 660 CZ PHE B 24 -1.809 -6.955 -5.757 1.00 0.00 C ATOM 0 H PHE B 24 -4.427 -8.436 -2.771 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.274 -7.551 -0.172 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.753 -5.216 -1.739 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.215 -5.793 -1.127 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.222 -7.895 -2.537 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.951 -4.938 -4.043 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.491 -8.402 -4.853 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.221 -5.443 -6.361 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.491 -7.175 -6.765 1.00 0.00 H new ATOM 670 N PHE B 25 -5.424 -5.758 -0.173 1.00 0.00 N ATOM 671 CA PHE B 25 -6.806 -5.295 0.130 1.00 0.00 C ATOM 672 C PHE B 25 -7.022 -3.925 -0.512 1.00 0.00 C ATOM 673 O PHE B 25 -7.695 -3.071 0.030 1.00 0.00 O ATOM 674 CB PHE B 25 -6.994 -5.181 1.645 1.00 0.00 C ATOM 675 CG PHE B 25 -8.469 -5.105 1.961 1.00 0.00 C ATOM 676 CD1 PHE B 25 -9.301 -6.195 1.676 1.00 0.00 C ATOM 677 CD2 PHE B 25 -9.007 -3.947 2.538 1.00 0.00 C ATOM 678 CE1 PHE B 25 -10.669 -6.127 1.966 1.00 0.00 C ATOM 679 CE2 PHE B 25 -10.376 -3.878 2.830 1.00 0.00 C ATOM 680 CZ PHE B 25 -11.207 -4.969 2.544 1.00 0.00 C ATOM 0 H PHE B 25 -4.681 -5.138 0.150 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.526 -6.010 -0.267 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.547 -6.041 2.144 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.484 -4.294 2.021 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.887 -7.088 1.232 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.366 -3.106 2.758 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.310 -6.967 1.744 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.790 -2.985 3.275 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.262 -4.918 2.769 1.00 0.00 H new ATOM 690 N TYR B 26 -6.455 -3.711 -1.667 1.00 0.00 N ATOM 691 CA TYR B 26 -6.623 -2.398 -2.350 1.00 0.00 C ATOM 692 C TYR B 26 -7.992 -2.363 -3.031 1.00 0.00 C ATOM 693 O TYR B 26 -8.233 -3.057 -3.998 1.00 0.00 O ATOM 694 CB TYR B 26 -5.526 -2.231 -3.405 1.00 0.00 C ATOM 695 CG TYR B 26 -5.846 -1.047 -4.283 1.00 0.00 C ATOM 696 CD1 TYR B 26 -6.637 -1.216 -5.427 1.00 0.00 C ATOM 697 CD2 TYR B 26 -5.353 0.222 -3.953 1.00 0.00 C ATOM 698 CE1 TYR B 26 -6.936 -0.116 -6.241 1.00 0.00 C ATOM 699 CE2 TYR B 26 -5.651 1.323 -4.767 1.00 0.00 C ATOM 700 CZ TYR B 26 -6.443 1.155 -5.911 1.00 0.00 C ATOM 701 OH TYR B 26 -6.736 2.240 -6.711 1.00 0.00 O ATOM 0 H TYR B 26 -5.882 -4.390 -2.168 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.552 -1.590 -1.622 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.560 -2.087 -2.921 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.448 -3.135 -4.010 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.016 -2.195 -5.681 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.743 0.352 -3.071 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.546 -0.246 -7.123 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.270 2.301 -4.513 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.317 3.044 -6.338 1.00 0.00 H new ATOM 711 N THR B 27 -8.892 -1.562 -2.530 1.00 0.00 N ATOM 712 CA THR B 27 -10.244 -1.490 -3.149 1.00 0.00 C ATOM 713 C THR B 27 -10.619 -0.029 -3.394 1.00 0.00 C ATOM 714 O THR B 27 -9.893 0.879 -3.039 1.00 0.00 O ATOM 715 CB THR B 27 -11.271 -2.128 -2.211 1.00 0.00 C ATOM 716 OG1 THR B 27 -11.066 -1.646 -0.890 1.00 0.00 O ATOM 717 CG2 THR B 27 -11.111 -3.649 -2.231 1.00 0.00 C ATOM 0 H THR B 27 -8.750 -0.957 -1.722 1.00 0.00 H new ATOM 0 HA THR B 27 -10.235 -2.026 -4.098 1.00 0.00 H new ATOM 0 HB THR B 27 -12.276 -1.868 -2.543 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.724 -2.052 -0.288 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.844 -4.101 -1.562 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.269 -4.018 -3.244 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.106 -3.914 -1.901 1.00 0.00 H new