USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 291 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 12 SER OG : rot 180:sc= 0.484 USER MOD Set 1.2: B 3 ASN : amide:sc= 0.557 K(o=1,f=-0.093) USER MOD Single : A 5 GLN : amide:sc=-0.00177 X(o=-0.0018,f=-0.0018) USER MOD Single : A 8 THR OG1 : rot -26:sc= 0.0236 USER MOD Single : A 9 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= 0.309 K(o=0.31,f=-2.9!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0364 K(o=-0.036,f=-1) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= 0.833 K(o=0.83,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.71! K(o=-1.7!,f=-0.067) USER MOD Single : B 9 SER OG : rot -80:sc= 1.3 USER MOD Single : B 10 HIS : no HD1:sc=-0.00235 X(o=-0.0024,f=-0.0024) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.063 -1.259 -3.310 1.00 0.00 N ATOM 11 CA ILE A 2 0.275 0.002 -4.048 1.00 0.00 C ATOM 12 C ILE A 2 -0.285 1.247 -3.340 1.00 0.00 C ATOM 13 O ILE A 2 0.398 2.267 -3.255 1.00 0.00 O ATOM 14 CB ILE A 2 -0.272 -0.142 -5.492 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.008 1.131 -6.317 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.767 -0.514 -5.554 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.411 1.029 -7.791 1.00 0.00 C ATOM 0 HA ILE A 2 1.351 0.174 -4.084 1.00 0.00 H new ATOM 0 HB ILE A 2 0.267 -0.980 -5.933 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.516 1.970 -5.859 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.074 1.355 -6.268 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.078 -0.597 -6.595 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.926 -1.468 -5.050 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.355 0.259 -5.060 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.180 1.965 -8.300 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.132 0.213 -8.268 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.482 0.837 -7.852 1.00 0.00 H new ATOM 29 N VAL A 3 -1.516 1.187 -2.821 1.00 0.00 N ATOM 30 CA VAL A 3 -2.251 2.377 -2.343 1.00 0.00 C ATOM 31 C VAL A 3 -1.547 3.069 -1.172 1.00 0.00 C ATOM 32 O VAL A 3 -1.342 4.278 -1.196 1.00 0.00 O ATOM 33 CB VAL A 3 -3.726 2.033 -2.041 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.924 0.949 -0.970 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.511 3.277 -1.618 1.00 0.00 C ATOM 0 H VAL A 3 -2.036 0.316 -2.718 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.253 3.108 -3.151 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.105 1.634 -2.982 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.990 0.773 -0.823 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.445 0.025 -1.294 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.478 1.279 -0.032 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.546 3.002 -1.412 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.063 3.702 -0.720 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.484 4.014 -2.420 1.00 0.00 H new ATOM 45 N GLU A 4 -1.076 2.310 -0.189 1.00 0.00 N ATOM 46 CA GLU A 4 -0.311 2.827 0.960 1.00 0.00 C ATOM 47 C GLU A 4 1.103 3.336 0.590 1.00 0.00 C ATOM 48 O GLU A 4 1.708 4.085 1.357 1.00 0.00 O ATOM 49 CB GLU A 4 -0.250 1.731 2.036 1.00 0.00 C ATOM 50 CG GLU A 4 0.692 0.592 1.622 1.00 0.00 C ATOM 51 CD GLU A 4 0.496 -0.682 2.462 1.00 0.00 C ATOM 52 OE1 GLU A 4 0.576 -0.624 3.712 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 0.291 -1.764 1.857 1.00 0.00 O ATOM 0 H GLU A 4 -1.213 1.300 -0.160 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.831 3.706 1.341 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.090 2.162 2.978 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.250 1.333 2.210 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.529 0.356 0.570 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.724 0.928 1.717 1.00 0.00 H new ATOM 60 N GLN A 5 1.626 2.948 -0.581 1.00 0.00 N ATOM 61 CA GLN A 5 2.922 3.388 -1.117 1.00 0.00 C ATOM 62 C GLN A 5 2.820 4.672 -1.958 1.00 0.00 C ATOM 63 O GLN A 5 3.790 5.425 -2.028 1.00 0.00 O ATOM 64 CB GLN A 5 3.536 2.250 -1.960 1.00 0.00 C ATOM 65 CG GLN A 5 4.774 1.609 -1.317 1.00 0.00 C ATOM 66 CD GLN A 5 4.502 0.958 0.037 1.00 0.00 C ATOM 67 OE1 GLN A 5 5.037 1.351 1.066 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.685 -0.071 0.099 1.00 0.00 N ATOM 0 H GLN A 5 1.143 2.298 -1.202 1.00 0.00 H new ATOM 0 HA GLN A 5 3.564 3.623 -0.268 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.781 1.481 -2.121 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.807 2.641 -2.941 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.176 0.857 -1.996 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.543 2.371 -1.194 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.230 -0.413 -0.748 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.506 -0.527 0.994 1.00 0.00 H new ATOM 77 N CYS A 6 1.670 4.910 -2.602 1.00 0.00 N ATOM 78 CA CYS A 6 1.468 6.004 -3.558 1.00 0.00 C ATOM 79 C CYS A 6 0.470 7.087 -3.098 1.00 0.00 C ATOM 80 O CYS A 6 0.616 8.247 -3.486 1.00 0.00 O ATOM 81 CB CYS A 6 1.001 5.395 -4.884 1.00 0.00 C ATOM 82 SG CYS A 6 2.208 4.407 -5.813 1.00 0.00 S ATOM 0 H CYS A 6 0.838 4.335 -2.470 1.00 0.00 H new ATOM 0 HA CYS A 6 2.422 6.521 -3.657 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.134 4.766 -4.680 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.662 6.207 -5.528 1.00 0.00 H new ATOM 87 N CYS A 7 -0.548 6.752 -2.295 1.00 0.00 N ATOM 88 CA CYS A 7 -1.658 7.679 -2.009 1.00 0.00 C ATOM 89 C CYS A 7 -1.331 8.692 -0.891 1.00 0.00 C ATOM 90 O CYS A 7 -1.861 9.805 -0.881 1.00 0.00 O ATOM 91 CB CYS A 7 -2.918 6.861 -1.689 1.00 0.00 C ATOM 92 SG CYS A 7 -4.486 7.780 -1.673 1.00 0.00 S ATOM 0 H CYS A 7 -0.629 5.847 -1.831 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.832 8.287 -2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.999 6.057 -2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.785 6.393 -0.714 1.00 0.00 H new ATOM 97 N THR A 8 -0.441 8.319 0.038 1.00 0.00 N ATOM 98 CA THR A 8 -0.035 9.127 1.210 1.00 0.00 C ATOM 99 C THR A 8 1.403 9.677 1.121 1.00 0.00 C ATOM 100 O THR A 8 1.780 10.591 1.861 1.00 0.00 O ATOM 101 CB THR A 8 -0.282 8.314 2.493 1.00 0.00 C ATOM 102 OG1 THR A 8 -0.233 9.132 3.643 1.00 0.00 O ATOM 103 CG2 THR A 8 0.715 7.171 2.668 1.00 0.00 C ATOM 0 H THR A 8 0.035 7.418 -0.001 1.00 0.00 H new ATOM 0 HA THR A 8 -0.656 10.022 1.230 1.00 0.00 H new ATOM 0 HB THR A 8 -1.280 7.891 2.381 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.328 9.915 3.464 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.493 6.632 3.589 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.639 6.489 1.821 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.726 7.575 2.719 1.00 0.00 H new ATOM 111 N SER A 9 2.211 9.147 0.197 1.00 0.00 N ATOM 112 CA SER A 9 3.607 9.532 -0.059 1.00 0.00 C ATOM 113 C SER A 9 3.984 9.326 -1.537 1.00 0.00 C ATOM 114 O SER A 9 3.259 8.674 -2.292 1.00 0.00 O ATOM 115 CB SER A 9 4.555 8.756 0.869 1.00 0.00 C ATOM 116 OG SER A 9 4.392 7.351 0.740 1.00 0.00 O ATOM 0 H SER A 9 1.896 8.402 -0.424 1.00 0.00 H new ATOM 0 HA SER A 9 3.710 10.596 0.156 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.586 9.024 0.640 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.371 9.049 1.903 1.00 0.00 H new ATOM 0 HG SER A 9 5.013 6.893 1.344 1.00 0.00 H new ATOM 122 N ILE A 10 5.108 9.902 -1.977 1.00 0.00 N ATOM 123 CA ILE A 10 5.570 9.824 -3.376 1.00 0.00 C ATOM 124 C ILE A 10 5.964 8.386 -3.758 1.00 0.00 C ATOM 125 O ILE A 10 6.667 7.710 -3.002 1.00 0.00 O ATOM 126 CB ILE A 10 6.724 10.831 -3.620 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.182 12.267 -3.435 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.352 10.649 -5.013 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.157 13.401 -3.764 1.00 0.00 C ATOM 0 H ILE A 10 5.730 10.440 -1.373 1.00 0.00 H new ATOM 0 HA ILE A 10 4.743 10.103 -4.029 1.00 0.00 H new ATOM 0 HB ILE A 10 7.516 10.645 -2.895 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.297 12.383 -4.060 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.859 12.381 -2.400 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.157 11.372 -5.147 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.753 9.639 -5.102 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.592 10.806 -5.778 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.668 14.361 -3.598 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.034 13.324 -3.122 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.464 13.326 -4.807 1.00 0.00 H new ATOM 141 N CYS A 11 5.572 7.953 -4.963 1.00 0.00 N ATOM 142 CA CYS A 11 6.029 6.705 -5.582 1.00 0.00 C ATOM 143 C CYS A 11 6.511 6.912 -7.032 1.00 0.00 C ATOM 144 O CYS A 11 6.143 7.892 -7.690 1.00 0.00 O ATOM 145 CB CYS A 11 4.941 5.631 -5.451 1.00 0.00 C ATOM 146 SG CYS A 11 3.509 5.792 -6.546 1.00 0.00 S ATOM 0 H CYS A 11 4.915 8.472 -5.546 1.00 0.00 H new ATOM 0 HA CYS A 11 6.908 6.350 -5.045 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.399 4.658 -5.630 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.584 5.631 -4.421 1.00 0.00 H new ATOM 151 N SER A 12 7.362 6.004 -7.519 1.00 0.00 N ATOM 152 CA SER A 12 8.184 6.189 -8.730 1.00 0.00 C ATOM 153 C SER A 12 7.892 5.171 -9.842 1.00 0.00 C ATOM 154 O SER A 12 7.296 4.119 -9.608 1.00 0.00 O ATOM 155 CB SER A 12 9.669 6.160 -8.342 1.00 0.00 C ATOM 156 OG SER A 12 9.977 7.249 -7.481 1.00 0.00 O ATOM 0 H SER A 12 7.506 5.097 -7.075 1.00 0.00 H new ATOM 0 HA SER A 12 7.920 7.159 -9.150 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.904 5.218 -7.846 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.287 6.211 -9.239 1.00 0.00 H new ATOM 0 HG SER A 12 10.926 7.217 -7.240 1.00 0.00 H new ATOM 162 N LEU A 13 8.364 5.466 -11.060 1.00 0.00 N ATOM 163 CA LEU A 13 8.182 4.651 -12.275 1.00 0.00 C ATOM 164 C LEU A 13 8.578 3.181 -12.068 1.00 0.00 C ATOM 165 O LEU A 13 7.866 2.275 -12.499 1.00 0.00 O ATOM 166 CB LEU A 13 9.039 5.256 -13.406 1.00 0.00 C ATOM 167 CG LEU A 13 8.543 6.616 -13.929 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.612 7.256 -14.815 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.271 6.467 -14.762 1.00 0.00 C ATOM 0 H LEU A 13 8.905 6.312 -11.236 1.00 0.00 H new ATOM 0 HA LEU A 13 7.122 4.664 -12.530 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.062 5.371 -13.047 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.070 4.551 -14.237 1.00 0.00 H new ATOM 0 HG LEU A 13 8.334 7.239 -13.059 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.253 8.218 -15.181 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.523 7.405 -14.236 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.823 6.602 -15.661 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.950 7.447 -15.114 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.470 5.821 -15.617 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.484 6.026 -14.149 1.00 0.00 H new ATOM 181 N TYR A 14 9.674 2.950 -11.341 1.00 0.00 N ATOM 182 CA TYR A 14 10.199 1.613 -11.041 1.00 0.00 C ATOM 183 C TYR A 14 9.229 0.760 -10.202 1.00 0.00 C ATOM 184 O TYR A 14 9.170 -0.460 -10.362 1.00 0.00 O ATOM 185 CB TYR A 14 11.541 1.772 -10.313 1.00 0.00 C ATOM 186 CG TYR A 14 12.555 2.634 -11.045 1.00 0.00 C ATOM 187 CD1 TYR A 14 13.103 2.193 -12.266 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.933 3.887 -10.520 1.00 0.00 C ATOM 189 CE1 TYR A 14 14.026 3.001 -12.960 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.854 4.698 -11.212 1.00 0.00 C ATOM 191 CZ TYR A 14 14.403 4.256 -12.437 1.00 0.00 C ATOM 192 OH TYR A 14 15.297 5.029 -13.114 1.00 0.00 O ATOM 0 H TYR A 14 10.233 3.701 -10.936 1.00 0.00 H new ATOM 0 HA TYR A 14 10.330 1.080 -11.983 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.358 2.205 -9.329 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.972 0.784 -10.151 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.815 1.234 -12.671 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.515 4.226 -9.584 1.00 0.00 H new ATOM 0 HE1 TYR A 14 14.446 2.659 -13.894 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.140 5.657 -10.807 1.00 0.00 H new ATOM 0 HH TYR A 14 15.449 5.862 -12.621 1.00 0.00 H new ATOM 202 N GLN A 15 8.433 1.401 -9.340 1.00 0.00 N ATOM 203 CA GLN A 15 7.376 0.759 -8.549 1.00 0.00 C ATOM 204 C GLN A 15 6.115 0.559 -9.402 1.00 0.00 C ATOM 205 O GLN A 15 5.530 -0.522 -9.402 1.00 0.00 O ATOM 206 CB GLN A 15 7.054 1.617 -7.315 1.00 0.00 C ATOM 207 CG GLN A 15 8.270 1.939 -6.438 1.00 0.00 C ATOM 208 CD GLN A 15 7.838 2.840 -5.293 1.00 0.00 C ATOM 209 OE1 GLN A 15 7.988 4.053 -5.341 1.00 0.00 O ATOM 210 NE2 GLN A 15 7.220 2.297 -4.266 1.00 0.00 N ATOM 0 H GLN A 15 8.507 2.404 -9.168 1.00 0.00 H new ATOM 0 HA GLN A 15 7.727 -0.219 -8.220 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.600 2.552 -7.645 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.311 1.098 -6.710 1.00 0.00 H new ATOM 0 HG2 GLN A 15 8.705 1.019 -6.048 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.041 2.430 -7.031 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.093 1.286 -4.223 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.867 2.887 -3.513 1.00 0.00 H new ATOM 219 N LEU A 16 5.736 1.576 -10.184 1.00 0.00 N ATOM 220 CA LEU A 16 4.564 1.551 -11.068 1.00 0.00 C ATOM 221 C LEU A 16 4.645 0.441 -12.138 1.00 0.00 C ATOM 222 O LEU A 16 3.641 -0.216 -12.417 1.00 0.00 O ATOM 223 CB LEU A 16 4.372 2.950 -11.676 1.00 0.00 C ATOM 224 CG LEU A 16 3.979 4.054 -10.671 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.173 5.426 -11.314 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.519 3.957 -10.224 1.00 0.00 C ATOM 0 H LEU A 16 6.246 2.459 -10.221 1.00 0.00 H new ATOM 0 HA LEU A 16 3.683 1.299 -10.478 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.298 3.244 -12.171 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.603 2.892 -12.447 1.00 0.00 H new ATOM 0 HG LEU A 16 4.619 3.920 -9.799 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.895 6.204 -10.603 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.218 5.550 -11.598 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.545 5.504 -12.201 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.301 4.758 -9.518 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.866 4.050 -11.092 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.349 2.994 -9.743 1.00 0.00 H new ATOM 238 N GLU A 17 5.838 0.146 -12.668 1.00 0.00 N ATOM 239 CA GLU A 17 6.074 -1.031 -13.524 1.00 0.00 C ATOM 240 C GLU A 17 5.848 -2.360 -12.780 1.00 0.00 C ATOM 241 O GLU A 17 5.226 -3.273 -13.328 1.00 0.00 O ATOM 242 CB GLU A 17 7.506 -1.010 -14.084 1.00 0.00 C ATOM 243 CG GLU A 17 7.696 0.039 -15.182 1.00 0.00 C ATOM 244 CD GLU A 17 9.118 -0.046 -15.773 1.00 0.00 C ATOM 245 OE1 GLU A 17 10.048 0.610 -15.244 1.00 0.00 O ATOM 246 OE2 GLU A 17 9.318 -0.779 -16.773 1.00 0.00 O1- ATOM 0 H GLU A 17 6.671 0.715 -12.517 1.00 0.00 H new ATOM 0 HA GLU A 17 5.349 -0.972 -14.336 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.206 -0.811 -13.273 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.750 -1.995 -14.482 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.959 -0.114 -15.970 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.525 1.035 -14.774 1.00 0.00 H new ATOM 253 N ASN A 18 6.295 -2.472 -11.524 1.00 0.00 N ATOM 254 CA ASN A 18 6.131 -3.685 -10.714 1.00 0.00 C ATOM 255 C ASN A 18 4.656 -3.944 -10.345 1.00 0.00 C ATOM 256 O ASN A 18 4.236 -5.102 -10.288 1.00 0.00 O ATOM 257 CB ASN A 18 7.019 -3.604 -9.457 1.00 0.00 C ATOM 258 CG ASN A 18 8.517 -3.678 -9.731 1.00 0.00 C ATOM 259 OD1 ASN A 18 8.986 -3.967 -10.824 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.325 -3.455 -8.718 1.00 0.00 N ATOM 0 H ASN A 18 6.783 -1.720 -11.038 1.00 0.00 H new ATOM 0 HA ASN A 18 6.452 -4.535 -11.316 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.804 -2.671 -8.936 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.746 -4.416 -8.783 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.335 -3.523 -8.846 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.942 -3.214 -7.804 1.00 0.00 H new ATOM 267 N TYR A 19 3.851 -2.893 -10.155 1.00 0.00 N ATOM 268 CA TYR A 19 2.401 -3.021 -9.947 1.00 0.00 C ATOM 269 C TYR A 19 1.650 -3.445 -11.222 1.00 0.00 C ATOM 270 O TYR A 19 0.632 -4.136 -11.130 1.00 0.00 O ATOM 271 CB TYR A 19 1.819 -1.712 -9.400 1.00 0.00 C ATOM 272 CG TYR A 19 2.454 -1.187 -8.123 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.601 -2.012 -6.991 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.859 0.158 -8.056 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.177 -1.495 -5.812 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.484 0.666 -6.907 1.00 0.00 C ATOM 277 CZ TYR A 19 3.645 -0.164 -5.776 1.00 0.00 C ATOM 278 OH TYR A 19 4.220 0.326 -4.645 1.00 0.00 O ATOM 0 H TYR A 19 4.184 -1.929 -10.141 1.00 0.00 H new ATOM 0 HA TYR A 19 2.259 -3.816 -9.215 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.911 -0.946 -10.170 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.754 -1.857 -9.220 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.273 -3.040 -7.026 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.687 0.809 -8.900 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.260 -2.119 -4.935 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.840 1.686 -6.888 1.00 0.00 H new ATOM 0 HH TYR A 19 4.487 1.258 -4.791 1.00 0.00 H new ATOM 288 N CYS A 20 2.153 -3.088 -12.412 1.00 0.00 N ATOM 289 CA CYS A 20 1.627 -3.589 -13.686 1.00 0.00 C ATOM 290 C CYS A 20 1.996 -5.071 -13.918 1.00 0.00 C ATOM 291 O CYS A 20 1.147 -5.869 -14.325 1.00 0.00 O ATOM 292 CB CYS A 20 2.146 -2.716 -14.833 1.00 0.00 C ATOM 293 SG CYS A 20 1.361 -3.084 -16.428 1.00 0.00 S ATOM 0 H CYS A 20 2.936 -2.443 -12.517 1.00 0.00 H new ATOM 0 HA CYS A 20 0.539 -3.533 -13.651 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.978 -1.667 -14.587 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.223 -2.853 -14.926 1.00 0.00 H new ATOM 298 N ASN A 21 3.251 -5.446 -13.638 1.00 0.00 N ATOM 299 CA ASN A 21 3.779 -6.807 -13.786 1.00 0.00 C ATOM 300 C ASN A 21 4.763 -7.157 -12.652 1.00 0.00 C ATOM 301 O ASN A 21 5.936 -6.759 -12.667 1.00 0.00 O ATOM 302 CB ASN A 21 4.407 -6.935 -15.191 1.00 0.00 C ATOM 303 CG ASN A 21 4.912 -8.336 -15.512 1.00 0.00 C ATOM 304 OD1 ASN A 21 4.716 -9.297 -14.779 1.00 0.00 O ATOM 305 ND2 ASN A 21 5.574 -8.503 -16.635 1.00 0.00 N ATOM 0 H ASN A 21 3.949 -4.788 -13.291 1.00 0.00 H new ATOM 0 HA ASN A 21 2.972 -7.535 -13.700 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.667 -6.645 -15.937 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.236 -6.232 -15.274 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.920 -9.428 -16.890 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.742 -7.708 -17.251 1.00 0.00 H new ATOM 313 N PHE B 1 7.358 12.427 -17.562 1.00 0.00 N ATOM 314 CA PHE B 1 6.923 12.040 -16.218 1.00 0.00 C ATOM 315 C PHE B 1 7.826 12.638 -15.125 1.00 0.00 C ATOM 316 O PHE B 1 9.049 12.710 -15.283 1.00 0.00 O ATOM 317 CB PHE B 1 6.902 10.508 -16.113 1.00 0.00 C ATOM 318 CG PHE B 1 6.160 9.955 -14.908 1.00 0.00 C ATOM 319 CD1 PHE B 1 6.823 9.778 -13.676 1.00 0.00 C ATOM 320 CD2 PHE B 1 4.819 9.544 -15.038 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.148 9.202 -12.585 1.00 0.00 C ATOM 322 CE2 PHE B 1 4.150 8.954 -13.951 1.00 0.00 C ATOM 323 CZ PHE B 1 4.811 8.791 -12.722 1.00 0.00 C ATOM 0 H1 PHE B 1 6.723 12.003 -18.268 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.332 13.463 -17.651 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.329 12.090 -17.723 1.00 0.00 H new ATOM 0 HA PHE B 1 5.921 12.437 -16.058 1.00 0.00 H new ATOM 0 HB2 PHE B 1 6.447 10.103 -17.017 1.00 0.00 H new ATOM 0 HB3 PHE B 1 7.930 10.147 -16.084 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.853 10.086 -13.570 1.00 0.00 H new ATOM 0 HD2 PHE B 1 4.303 9.683 -15.976 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.657 9.075 -11.641 1.00 0.00 H new ATOM 0 HE2 PHE B 1 3.127 8.626 -14.061 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.292 8.350 -11.883 1.00 0.00 H new ATOM 333 N VAL B 2 7.227 12.992 -13.985 1.00 0.00 N ATOM 334 CA VAL B 2 7.914 13.254 -12.707 1.00 0.00 C ATOM 335 C VAL B 2 7.154 12.564 -11.573 1.00 0.00 C ATOM 336 O VAL B 2 5.918 12.574 -11.558 1.00 0.00 O ATOM 337 CB VAL B 2 8.093 14.761 -12.409 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.092 15.407 -13.375 1.00 0.00 C ATOM 339 CG2 VAL B 2 6.789 15.572 -12.453 1.00 0.00 C ATOM 0 H VAL B 2 6.216 13.109 -13.919 1.00 0.00 H new ATOM 0 HA VAL B 2 8.921 12.843 -12.787 1.00 0.00 H new ATOM 0 HB VAL B 2 8.469 14.791 -11.386 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.195 16.466 -13.138 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.061 14.918 -13.277 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.732 15.297 -14.398 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.003 16.618 -12.233 1.00 0.00 H new ATOM 0 HG22 VAL B 2 6.345 15.494 -13.445 1.00 0.00 H new ATOM 0 HG23 VAL B 2 6.092 15.181 -11.712 1.00 0.00 H new ATOM 349 N ASN B 3 7.871 11.958 -10.621 1.00 0.00 N ATOM 350 CA ASN B 3 7.222 11.345 -9.460 1.00 0.00 C ATOM 351 C ASN B 3 6.492 12.357 -8.570 1.00 0.00 C ATOM 352 O ASN B 3 6.826 13.541 -8.481 1.00 0.00 O ATOM 353 CB ASN B 3 8.138 10.429 -8.634 1.00 0.00 C ATOM 354 CG ASN B 3 9.424 11.038 -8.094 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.719 12.217 -8.219 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.247 10.226 -7.471 1.00 0.00 N ATOM 0 H ASN B 3 8.888 11.880 -10.631 1.00 0.00 H new ATOM 0 HA ASN B 3 6.464 10.695 -9.898 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.563 10.049 -7.789 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.403 9.571 -9.251 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.126 10.581 -7.095 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.007 9.241 -7.363 1.00 0.00 H new ATOM 363 N GLN B 4 5.442 11.839 -7.944 1.00 0.00 N ATOM 364 CA GLN B 4 4.435 12.543 -7.185 1.00 0.00 C ATOM 365 C GLN B 4 3.619 11.505 -6.402 1.00 0.00 C ATOM 366 O GLN B 4 3.677 10.296 -6.641 1.00 0.00 O ATOM 367 CB GLN B 4 3.555 13.372 -8.150 1.00 0.00 C ATOM 368 CG GLN B 4 2.830 12.556 -9.238 1.00 0.00 C ATOM 369 CD GLN B 4 2.379 13.441 -10.398 1.00 0.00 C ATOM 370 OE1 GLN B 4 1.272 13.966 -10.427 1.00 0.00 O ATOM 371 NE2 GLN B 4 3.217 13.656 -11.391 1.00 0.00 N ATOM 0 H GLN B 4 5.266 10.834 -7.960 1.00 0.00 H new ATOM 0 HA GLN B 4 4.882 13.239 -6.476 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.810 13.911 -7.565 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.181 14.120 -8.636 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.494 11.776 -9.611 1.00 0.00 H new ATOM 0 HG3 GLN B 4 1.964 12.057 -8.803 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.142 13.226 -11.380 1.00 0.00 H new ATOM 0 HE22 GLN B 4 2.941 14.253 -12.171 1.00 0.00 H new ATOM 380 N HIS B 5 2.845 12.009 -5.458 1.00 0.00 N ATOM 381 CA HIS B 5 1.741 11.308 -4.796 1.00 0.00 C ATOM 382 C HIS B 5 0.655 10.974 -5.836 1.00 0.00 C ATOM 383 O HIS B 5 0.274 11.836 -6.631 1.00 0.00 O ATOM 384 CB HIS B 5 1.163 12.186 -3.672 1.00 0.00 C ATOM 385 CG HIS B 5 2.179 12.770 -2.714 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.317 12.428 -1.367 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.071 13.765 -3.005 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.289 13.220 -0.879 1.00 0.00 C ATOM 389 NE2 HIS B 5 3.753 14.037 -1.840 1.00 0.00 N ATOM 0 H HIS B 5 2.968 12.960 -5.111 1.00 0.00 H new ATOM 0 HA HIS B 5 2.106 10.381 -4.354 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.604 13.005 -4.125 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.450 11.592 -3.100 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.213 14.244 -3.962 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.646 13.202 0.140 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.485 14.738 -1.726 1.00 0.00 H new ATOM 397 N LEU B 6 0.168 9.733 -5.850 1.00 0.00 N ATOM 398 CA LEU B 6 -0.741 9.190 -6.866 1.00 0.00 C ATOM 399 C LEU B 6 -1.839 8.343 -6.216 1.00 0.00 C ATOM 400 O LEU B 6 -1.558 7.428 -5.442 1.00 0.00 O ATOM 401 CB LEU B 6 0.065 8.344 -7.872 1.00 0.00 C ATOM 402 CG LEU B 6 0.947 9.156 -8.834 1.00 0.00 C ATOM 403 CD1 LEU B 6 1.943 8.227 -9.521 1.00 0.00 C ATOM 404 CD2 LEU B 6 0.120 9.869 -9.905 1.00 0.00 C ATOM 0 H LEU B 6 0.403 9.051 -5.129 1.00 0.00 H new ATOM 0 HA LEU B 6 -1.221 10.016 -7.390 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.698 7.651 -7.318 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.629 7.742 -8.458 1.00 0.00 H new ATOM 0 HG LEU B 6 1.466 9.911 -8.244 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.568 8.804 -10.203 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.571 7.748 -8.770 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.402 7.464 -10.082 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.783 10.431 -10.563 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.432 9.132 -10.489 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.582 10.553 -9.427 1.00 0.00 H new ATOM 416 N CYS B 7 -3.097 8.630 -6.548 1.00 0.00 N ATOM 417 CA CYS B 7 -4.259 7.920 -5.997 1.00 0.00 C ATOM 418 C CYS B 7 -5.461 7.935 -6.962 1.00 0.00 C ATOM 419 O CYS B 7 -5.515 8.754 -7.881 1.00 0.00 O ATOM 420 CB CYS B 7 -4.596 8.522 -4.625 1.00 0.00 C ATOM 421 SG CYS B 7 -5.352 7.348 -3.470 1.00 0.00 S ATOM 0 H CYS B 7 -3.344 9.365 -7.210 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.011 6.866 -5.869 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.683 8.918 -4.179 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.273 9.364 -4.766 1.00 0.00 H new ATOM 426 N GLY B 8 -6.422 7.022 -6.778 1.00 0.00 N ATOM 427 CA GLY B 8 -7.616 6.912 -7.628 1.00 0.00 C ATOM 428 C GLY B 8 -7.282 6.667 -9.107 1.00 0.00 C ATOM 429 O GLY B 8 -6.399 5.870 -9.432 1.00 0.00 O ATOM 0 H GLY B 8 -6.393 6.332 -6.028 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -8.241 6.097 -7.263 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -8.202 7.827 -7.541 1.00 0.00 H new ATOM 433 N SER B 9 -7.963 7.376 -10.012 1.00 0.00 N ATOM 434 CA SER B 9 -7.724 7.282 -11.463 1.00 0.00 C ATOM 435 C SER B 9 -6.286 7.658 -11.845 1.00 0.00 C ATOM 436 O SER B 9 -5.680 6.982 -12.674 1.00 0.00 O ATOM 437 CB SER B 9 -8.727 8.168 -12.213 1.00 0.00 C ATOM 438 OG SER B 9 -8.726 7.896 -13.604 1.00 0.00 O ATOM 0 H SER B 9 -8.700 8.036 -9.762 1.00 0.00 H new ATOM 0 HA SER B 9 -7.866 6.241 -11.753 1.00 0.00 H new ATOM 0 HB2 SER B 9 -9.727 8.007 -11.811 1.00 0.00 H new ATOM 0 HB3 SER B 9 -8.482 9.217 -12.047 1.00 0.00 H new ATOM 0 HG SER B 9 -7.971 8.356 -14.027 1.00 0.00 H new ATOM 444 N HIS B 10 -5.688 8.662 -11.187 1.00 0.00 N ATOM 445 CA HIS B 10 -4.309 9.104 -11.458 1.00 0.00 C ATOM 446 C HIS B 10 -3.276 7.994 -11.222 1.00 0.00 C ATOM 447 O HIS B 10 -2.322 7.874 -11.986 1.00 0.00 O ATOM 448 CB HIS B 10 -3.980 10.330 -10.591 1.00 0.00 C ATOM 449 CG HIS B 10 -4.907 11.505 -10.803 1.00 0.00 C ATOM 450 ND1 HIS B 10 -5.565 12.211 -9.790 1.00 0.00 N ATOM 451 CD2 HIS B 10 -5.252 12.044 -12.008 1.00 0.00 C ATOM 452 CE1 HIS B 10 -6.290 13.159 -10.411 1.00 0.00 C ATOM 453 NE2 HIS B 10 -6.121 13.080 -11.741 1.00 0.00 N ATOM 0 H HIS B 10 -6.148 9.194 -10.448 1.00 0.00 H new ATOM 0 HA HIS B 10 -4.252 9.368 -12.514 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -4.015 10.039 -9.541 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.958 10.645 -10.800 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -4.911 11.722 -12.981 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -6.919 13.881 -9.911 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.561 13.684 -12.435 1.00 0.00 H new ATOM 461 N LEU B 11 -3.490 7.147 -10.210 1.00 0.00 N ATOM 462 CA LEU B 11 -2.642 5.988 -9.912 1.00 0.00 C ATOM 463 C LEU B 11 -2.727 4.903 -10.996 1.00 0.00 C ATOM 464 O LEU B 11 -1.702 4.366 -11.417 1.00 0.00 O ATOM 465 CB LEU B 11 -3.071 5.460 -8.534 1.00 0.00 C ATOM 466 CG LEU B 11 -2.268 4.284 -7.964 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.787 4.634 -7.839 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.828 3.958 -6.576 1.00 0.00 C ATOM 0 H LEU B 11 -4.272 7.250 -9.563 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.594 6.286 -9.898 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.018 6.284 -7.823 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.117 5.159 -8.596 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.356 3.430 -8.636 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.245 3.781 -7.432 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.388 4.883 -8.822 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.670 5.489 -7.173 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.274 3.123 -6.147 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.729 4.830 -5.930 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.881 3.688 -6.662 1.00 0.00 H new ATOM 480 N VAL B 12 -3.939 4.622 -11.486 1.00 0.00 N ATOM 481 CA VAL B 12 -4.179 3.665 -12.579 1.00 0.00 C ATOM 482 C VAL B 12 -3.600 4.191 -13.898 1.00 0.00 C ATOM 483 O VAL B 12 -2.926 3.454 -14.615 1.00 0.00 O ATOM 484 CB VAL B 12 -5.684 3.351 -12.714 1.00 0.00 C ATOM 485 CG1 VAL B 12 -5.967 2.364 -13.856 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.233 2.725 -11.423 1.00 0.00 C ATOM 0 H VAL B 12 -4.792 5.056 -11.133 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.666 2.734 -12.337 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.172 4.304 -12.921 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.038 2.172 -13.914 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.623 2.790 -14.799 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.441 1.428 -13.667 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.295 2.513 -11.544 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.700 1.798 -11.213 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -6.094 3.419 -10.594 1.00 0.00 H new ATOM 496 N GLU B 13 -3.787 5.477 -14.196 1.00 0.00 N ATOM 497 CA GLU B 13 -3.241 6.138 -15.387 1.00 0.00 C ATOM 498 C GLU B 13 -1.704 6.172 -15.373 1.00 0.00 C ATOM 499 O GLU B 13 -1.078 5.874 -16.390 1.00 0.00 O ATOM 500 CB GLU B 13 -3.814 7.561 -15.500 1.00 0.00 C ATOM 501 CG GLU B 13 -5.288 7.559 -15.934 1.00 0.00 C ATOM 502 CD GLU B 13 -5.907 8.966 -15.814 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.611 9.837 -16.669 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -6.707 9.206 -14.876 1.00 0.00 O ATOM 0 H GLU B 13 -4.334 6.104 -13.605 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.539 5.558 -16.260 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.721 8.066 -14.539 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.226 8.132 -16.219 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.366 7.211 -16.964 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.850 6.858 -15.317 1.00 0.00 H new ATOM 511 N ALA B 14 -1.077 6.460 -14.229 1.00 0.00 N ATOM 512 CA ALA B 14 0.381 6.519 -14.112 1.00 0.00 C ATOM 513 C ALA B 14 1.065 5.166 -14.377 1.00 0.00 C ATOM 514 O ALA B 14 2.102 5.132 -15.044 1.00 0.00 O ATOM 515 CB ALA B 14 0.735 7.053 -12.723 1.00 0.00 C ATOM 0 H ALA B 14 -1.568 6.659 -13.357 1.00 0.00 H new ATOM 0 HA ALA B 14 0.758 7.190 -14.884 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.819 7.104 -12.618 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.311 8.049 -12.597 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.328 6.387 -11.962 1.00 0.00 H new ATOM 521 N LEU B 15 0.478 4.050 -13.919 1.00 0.00 N ATOM 522 CA LEU B 15 1.024 2.710 -14.176 1.00 0.00 C ATOM 523 C LEU B 15 0.688 2.215 -15.590 1.00 0.00 C ATOM 524 O LEU B 15 1.511 1.557 -16.220 1.00 0.00 O ATOM 525 CB LEU B 15 0.669 1.734 -13.037 1.00 0.00 C ATOM 526 CG LEU B 15 -0.799 1.293 -12.872 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.191 0.140 -13.802 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.032 0.808 -11.439 1.00 0.00 C ATOM 0 H LEU B 15 -0.379 4.050 -13.366 1.00 0.00 H new ATOM 0 HA LEU B 15 2.112 2.768 -14.167 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.271 0.835 -13.172 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.984 2.191 -12.099 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.405 2.165 -13.119 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.236 -0.122 -13.636 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.054 0.446 -14.839 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.562 -0.726 -13.593 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.070 0.497 -11.325 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.375 -0.036 -11.229 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.817 1.617 -10.741 1.00 0.00 H new ATOM 540 N TYR B 16 -0.463 2.609 -16.141 1.00 0.00 N ATOM 541 CA TYR B 16 -0.824 2.362 -17.541 1.00 0.00 C ATOM 542 C TYR B 16 0.141 3.063 -18.514 1.00 0.00 C ATOM 543 O TYR B 16 0.552 2.462 -19.509 1.00 0.00 O ATOM 544 CB TYR B 16 -2.283 2.803 -17.749 1.00 0.00 C ATOM 545 CG TYR B 16 -2.637 3.238 -19.156 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.940 2.286 -20.148 1.00 0.00 C ATOM 547 CD2 TYR B 16 -2.630 4.610 -19.469 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.238 2.709 -21.459 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.924 5.037 -20.778 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.228 4.087 -21.777 1.00 0.00 C ATOM 551 OH TYR B 16 -3.512 4.506 -23.042 1.00 0.00 O ATOM 0 H TYR B 16 -1.180 3.115 -15.621 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.736 1.298 -17.760 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.938 1.978 -17.467 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.496 3.627 -17.068 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.944 1.234 -19.905 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.399 5.336 -18.704 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.474 1.981 -22.221 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.917 6.090 -21.018 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.461 5.484 -23.082 1.00 0.00 H new ATOM 561 N LEU B 17 0.563 4.297 -18.213 1.00 0.00 N ATOM 562 CA LEU B 17 1.429 5.097 -19.086 1.00 0.00 C ATOM 563 C LEU B 17 2.844 4.515 -19.174 1.00 0.00 C ATOM 564 O LEU B 17 3.392 4.377 -20.268 1.00 0.00 O ATOM 565 CB LEU B 17 1.482 6.543 -18.563 1.00 0.00 C ATOM 566 CG LEU B 17 0.269 7.410 -18.953 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.289 8.715 -18.156 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.265 7.765 -20.443 1.00 0.00 C ATOM 0 H LEU B 17 0.310 4.773 -17.347 1.00 0.00 H new ATOM 0 HA LEU B 17 1.008 5.080 -20.091 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.561 6.520 -17.476 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.388 7.019 -18.939 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.624 6.825 -18.731 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.570 9.325 -18.435 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.244 8.491 -17.090 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.207 9.260 -18.374 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.609 8.376 -20.669 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.170 8.321 -20.687 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.231 6.850 -21.035 1.00 0.00 H new ATOM 580 N VAL B 18 3.423 4.141 -18.029 1.00 0.00 N ATOM 581 CA VAL B 18 4.777 3.569 -17.967 1.00 0.00 C ATOM 582 C VAL B 18 4.824 2.129 -18.493 1.00 0.00 C ATOM 583 O VAL B 18 5.796 1.737 -19.138 1.00 0.00 O ATOM 584 CB VAL B 18 5.330 3.699 -16.537 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.604 2.844 -15.503 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.812 3.345 -16.456 1.00 0.00 C ATOM 0 H VAL B 18 2.970 4.225 -17.119 1.00 0.00 H new ATOM 0 HA VAL B 18 5.426 4.138 -18.633 1.00 0.00 H new ATOM 0 HB VAL B 18 5.167 4.750 -16.299 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.057 2.995 -14.523 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.553 3.132 -15.466 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.682 1.793 -15.780 1.00 0.00 H new ATOM 0 HG21 VAL B 18 7.156 3.452 -15.427 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.959 2.315 -16.782 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.382 4.014 -17.100 1.00 0.00 H new ATOM 596 N CYS B 19 3.755 1.354 -18.284 1.00 0.00 N ATOM 597 CA CYS B 19 3.683 -0.049 -18.705 1.00 0.00 C ATOM 598 C CYS B 19 3.326 -0.208 -20.196 1.00 0.00 C ATOM 599 O CYS B 19 3.799 -1.135 -20.858 1.00 0.00 O ATOM 600 CB CYS B 19 2.684 -0.762 -17.791 1.00 0.00 C ATOM 601 SG CYS B 19 2.766 -2.565 -17.804 1.00 0.00 S ATOM 0 H CYS B 19 2.911 1.684 -17.816 1.00 0.00 H new ATOM 0 HA CYS B 19 4.668 -0.506 -18.607 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.842 -0.416 -16.770 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.677 -0.460 -18.077 1.00 0.00 H new ATOM 606 N GLY B 20 2.533 0.721 -20.744 1.00 0.00 N ATOM 607 CA GLY B 20 2.168 0.792 -22.165 1.00 0.00 C ATOM 608 C GLY B 20 3.236 1.404 -23.084 1.00 0.00 C ATOM 609 O GLY B 20 3.060 1.396 -24.305 1.00 0.00 O ATOM 0 H GLY B 20 2.114 1.469 -20.192 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.942 -0.215 -22.517 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.252 1.375 -22.260 1.00 0.00 H new