USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 Single : A 6 THR OG1 : rot 61:sc= 0.807 USER MOD Single : A 10 HIS : no HD1:sc= -1.67 K(o=-1.7,f=-3.8!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.73 K(o=-1.7,f=-5.1!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc=-0.00593 X(o=-0.0059,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -159:sc= -0.438 (180deg=-1.42!) USER MOD Single : A 23 SER OG : rot 180:sc= -0.205 USER MOD Single : A 24 LYS NZ :NH3+ -165:sc=-0.00963 (180deg=-0.124) USER MOD Single : A 25 THR OG1 : rot 47:sc= 0.657 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -11.286 0.091 -7.380 1.00 0.00 N ATOM 2 CA THR A 6 -10.083 -0.080 -8.237 1.00 0.00 C ATOM 3 C THR A 6 -8.866 0.611 -7.626 1.00 0.00 C ATOM 4 O THR A 6 -8.225 1.444 -8.266 1.00 0.00 O ATOM 5 CB THR A 6 -10.383 0.502 -9.622 1.00 0.00 C ATOM 6 OG1 THR A 6 -10.420 1.918 -9.574 1.00 0.00 O ATOM 7 CG2 THR A 6 -11.698 0.027 -10.200 1.00 0.00 C ATOM 0 HA THR A 6 -9.850 -1.142 -8.318 1.00 0.00 H new ATOM 0 HB THR A 6 -9.575 0.150 -10.264 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.547 2.259 -9.287 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.848 0.477 -11.181 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.682 -1.059 -10.297 1.00 0.00 H new ATOM 0 HG23 THR A 6 -12.513 0.320 -9.538 1.00 0.00 H new ATOM 15 N CYS A 7 -8.556 0.257 -6.383 1.00 0.00 N ATOM 16 CA CYS A 7 -7.417 0.841 -5.682 1.00 0.00 C ATOM 17 C CYS A 7 -7.275 0.248 -4.288 1.00 0.00 C ATOM 18 O CYS A 7 -8.234 0.192 -3.518 1.00 0.00 O ATOM 19 CB CYS A 7 -7.565 2.362 -5.595 1.00 0.00 C ATOM 20 SG CYS A 7 -6.168 3.287 -6.314 1.00 0.00 S ATOM 0 H CYS A 7 -9.077 -0.431 -5.840 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.516 0.607 -6.248 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.483 2.657 -6.104 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.675 2.646 -4.549 1.00 0.00 H new ATOM 25 N ILE A 8 -6.067 -0.200 -3.979 1.00 0.00 N ATOM 26 CA ILE A 8 -5.773 -0.802 -2.695 1.00 0.00 C ATOM 27 C ILE A 8 -5.567 0.266 -1.620 1.00 0.00 C ATOM 28 O ILE A 8 -5.212 1.406 -1.922 1.00 0.00 O ATOM 29 CB ILE A 8 -4.519 -1.700 -2.813 1.00 0.00 C ATOM 30 CG1 ILE A 8 -4.838 -3.119 -2.353 1.00 0.00 C ATOM 31 CG2 ILE A 8 -3.342 -1.124 -2.037 1.00 0.00 C ATOM 32 CD1 ILE A 8 -4.614 -4.160 -3.426 1.00 0.00 C ATOM 0 H ILE A 8 -5.268 -0.155 -4.612 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.624 -1.414 -2.397 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.227 -1.734 -3.863 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.221 -3.360 -1.488 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.877 -3.162 -2.026 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.479 -1.782 -2.143 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.096 -0.137 -2.429 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.607 -1.040 -0.983 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.860 -5.146 -3.033 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.251 -3.942 -4.283 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.569 -4.143 -3.737 1.00 0.00 H new ATOM 44 N GLY A 9 -5.793 -0.113 -0.366 1.00 0.00 N ATOM 45 CA GLY A 9 -5.628 0.820 0.733 1.00 0.00 C ATOM 46 C GLY A 9 -4.339 0.592 1.498 1.00 0.00 C ATOM 47 O GLY A 9 -3.402 1.385 1.399 1.00 0.00 O ATOM 0 H GLY A 9 -6.088 -1.050 -0.092 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.642 1.839 0.346 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.473 0.727 1.415 1.00 0.00 H new ATOM 51 N HIS A 10 -4.290 -0.493 2.262 1.00 0.00 N ATOM 52 CA HIS A 10 -3.105 -0.823 3.048 1.00 0.00 C ATOM 53 C HIS A 10 -3.228 -2.214 3.662 1.00 0.00 C ATOM 54 O HIS A 10 -4.287 -2.593 4.161 1.00 0.00 O ATOM 55 CB HIS A 10 -2.885 0.221 4.146 1.00 0.00 C ATOM 56 CG HIS A 10 -3.949 0.224 5.202 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.198 -0.333 5.020 1.00 0.00 N ATOM 58 CD2 HIS A 10 -3.944 0.724 6.462 1.00 0.00 C ATOM 59 CE1 HIS A 10 -5.913 -0.177 6.120 1.00 0.00 C ATOM 60 NE2 HIS A 10 -5.175 0.461 7.009 1.00 0.00 N ATOM 0 H HIS A 10 -5.056 -1.160 2.355 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.244 -0.819 2.380 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.919 0.040 4.618 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.837 1.210 3.690 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.124 1.234 6.945 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.928 -0.514 6.267 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.472 0.717 7.951 1.00 0.00 H new ATOM 69 N TYR A 11 -2.135 -2.972 3.622 1.00 0.00 N ATOM 70 CA TYR A 11 -2.118 -4.322 4.172 1.00 0.00 C ATOM 71 C TYR A 11 -3.206 -5.182 3.538 1.00 0.00 C ATOM 72 O TYR A 11 -4.011 -5.801 4.235 1.00 0.00 O ATOM 73 CB TYR A 11 -2.298 -4.278 5.690 1.00 0.00 C ATOM 74 CG TYR A 11 -1.127 -3.656 6.416 1.00 0.00 C ATOM 75 CD1 TYR A 11 -0.857 -2.298 6.300 1.00 0.00 C ATOM 76 CD2 TYR A 11 -0.291 -4.426 7.213 1.00 0.00 C ATOM 77 CE1 TYR A 11 0.214 -1.725 6.960 1.00 0.00 C ATOM 78 CE2 TYR A 11 0.782 -3.860 7.877 1.00 0.00 C ATOM 79 CZ TYR A 11 1.029 -2.510 7.747 1.00 0.00 C ATOM 80 OH TYR A 11 2.096 -1.943 8.405 1.00 0.00 O ATOM 0 H TYR A 11 -1.250 -2.673 3.214 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.151 -4.770 3.943 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.202 -3.716 5.925 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.448 -5.292 6.060 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.494 -1.680 5.684 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.482 -5.484 7.316 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.411 -0.668 6.860 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.423 -4.472 8.494 1.00 0.00 H new ATOM 0 HH TYR A 11 2.568 -2.632 8.917 1.00 0.00 H new ATOM 90 N GLN A 12 -3.223 -5.216 2.211 1.00 0.00 N ATOM 91 CA GLN A 12 -4.211 -5.999 1.479 1.00 0.00 C ATOM 92 C GLN A 12 -3.734 -7.436 1.291 1.00 0.00 C ATOM 93 O GLN A 12 -2.533 -7.701 1.269 1.00 0.00 O ATOM 94 CB GLN A 12 -4.491 -5.360 0.118 1.00 0.00 C ATOM 95 CG GLN A 12 -5.873 -5.676 -0.431 1.00 0.00 C ATOM 96 CD GLN A 12 -6.884 -4.589 -0.123 1.00 0.00 C ATOM 97 OE1 GLN A 12 -6.523 -3.430 0.085 1.00 0.00 O ATOM 98 NE2 GLN A 12 -8.158 -4.959 -0.090 1.00 0.00 N ATOM 0 H GLN A 12 -2.564 -4.710 1.620 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.132 -6.014 2.062 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.382 -4.279 0.205 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.740 -5.700 -0.595 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.809 -5.812 -1.511 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.220 -6.620 -0.011 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.412 -5.931 -0.269 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.884 -4.272 0.114 1.00 0.00 H new ATOM 107 N LYS A 13 -4.681 -8.357 1.157 1.00 0.00 N ATOM 108 CA LYS A 13 -4.354 -9.766 0.973 1.00 0.00 C ATOM 109 C LYS A 13 -3.973 -10.052 -0.475 1.00 0.00 C ATOM 110 O LYS A 13 -4.781 -9.876 -1.387 1.00 0.00 O ATOM 111 CB LYS A 13 -5.537 -10.644 1.388 1.00 0.00 C ATOM 112 CG LYS A 13 -5.147 -11.795 2.300 1.00 0.00 C ATOM 113 CD LYS A 13 -4.574 -11.293 3.616 1.00 0.00 C ATOM 114 CE LYS A 13 -4.999 -12.174 4.781 1.00 0.00 C ATOM 115 NZ LYS A 13 -4.263 -11.836 6.030 1.00 0.00 N ATOM 0 H LYS A 13 -5.680 -8.154 1.172 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.498 -10.001 1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.279 -10.025 1.894 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.013 -11.045 0.493 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.020 -12.417 2.496 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.412 -12.425 1.799 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.486 -11.269 3.555 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.906 -10.270 3.792 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.070 -12.062 4.949 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.824 -13.220 4.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.581 -12.459 6.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.243 -11.967 5.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.450 -10.846 6.286 1.00 0.00 H new ATOM 129 N CYS A 14 -2.738 -10.495 -0.678 1.00 0.00 N ATOM 130 CA CYS A 14 -2.247 -10.807 -2.016 1.00 0.00 C ATOM 131 C CYS A 14 -2.431 -12.289 -2.336 1.00 0.00 C ATOM 132 O CYS A 14 -2.511 -12.675 -3.502 1.00 0.00 O ATOM 133 CB CYS A 14 -0.771 -10.423 -2.141 1.00 0.00 C ATOM 134 SG CYS A 14 -0.348 -9.601 -3.711 1.00 0.00 S ATOM 0 H CYS A 14 -2.058 -10.647 0.067 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.829 -10.228 -2.733 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.507 -9.763 -1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.163 -11.322 -2.038 1.00 0.00 H new ATOM 139 N VAL A 15 -2.496 -13.114 -1.294 1.00 0.00 N ATOM 140 CA VAL A 15 -2.671 -14.551 -1.469 1.00 0.00 C ATOM 141 C VAL A 15 -4.152 -14.926 -1.486 1.00 0.00 C ATOM 142 O VAL A 15 -4.581 -15.840 -0.781 1.00 0.00 O ATOM 143 CB VAL A 15 -1.961 -15.343 -0.353 1.00 0.00 C ATOM 144 CG1 VAL A 15 -2.023 -16.837 -0.633 1.00 0.00 C ATOM 145 CG2 VAL A 15 -0.518 -14.881 -0.202 1.00 0.00 C ATOM 0 H VAL A 15 -2.430 -12.812 -0.322 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.223 -14.812 -2.428 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.480 -15.151 0.586 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.516 -17.378 0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.064 -17.155 -0.683 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.533 -17.050 -1.583 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.034 -15.452 0.590 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.015 -15.039 -1.140 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.500 -13.821 0.052 1.00 0.00 H new ATOM 155 N ASN A 16 -4.927 -14.215 -2.299 1.00 0.00 N ATOM 156 CA ASN A 16 -6.359 -14.472 -2.410 1.00 0.00 C ATOM 157 C ASN A 16 -6.999 -13.539 -3.433 1.00 0.00 C ATOM 158 O ASN A 16 -7.866 -13.949 -4.205 1.00 0.00 O ATOM 159 CB ASN A 16 -7.039 -14.299 -1.050 1.00 0.00 C ATOM 160 CG ASN A 16 -8.265 -15.180 -0.902 1.00 0.00 C ATOM 161 OD1 ASN A 16 -9.396 -14.693 -0.885 1.00 0.00 O ATOM 162 ND2 ASN A 16 -8.046 -16.486 -0.793 1.00 0.00 N ATOM 0 H ASN A 16 -4.588 -13.457 -2.891 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.493 -15.500 -2.746 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.328 -14.534 -0.258 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.327 -13.256 -0.920 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.832 -17.128 -0.690 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.092 -16.846 -0.812 1.00 0.00 H new ATOM 169 N ALA A 17 -6.564 -12.283 -3.434 1.00 0.00 N ATOM 170 CA ALA A 17 -7.092 -11.292 -4.363 1.00 0.00 C ATOM 171 C ALA A 17 -6.028 -10.860 -5.365 1.00 0.00 C ATOM 172 O ALA A 17 -4.907 -11.368 -5.352 1.00 0.00 O ATOM 173 CB ALA A 17 -7.625 -10.087 -3.602 1.00 0.00 C ATOM 0 H ALA A 17 -5.847 -11.928 -2.801 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.912 -11.749 -4.917 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.016 -9.355 -4.308 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.422 -10.405 -2.930 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.819 -9.637 -3.022 1.00 0.00 H new ATOM 179 N ASP A 18 -6.386 -9.920 -6.233 1.00 0.00 N ATOM 180 CA ASP A 18 -5.459 -9.421 -7.242 1.00 0.00 C ATOM 181 C ASP A 18 -5.722 -7.948 -7.541 1.00 0.00 C ATOM 182 O ASP A 18 -5.699 -7.524 -8.697 1.00 0.00 O ATOM 183 CB ASP A 18 -5.578 -10.245 -8.525 1.00 0.00 C ATOM 184 CG ASP A 18 -4.678 -11.465 -8.514 1.00 0.00 C ATOM 185 OD1 ASP A 18 -5.065 -12.481 -7.900 1.00 0.00 O ATOM 186 OD2 ASP A 18 -3.588 -11.404 -9.119 1.00 0.00 O ATOM 0 H ASP A 18 -7.310 -9.489 -6.258 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.446 -9.517 -6.850 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.613 -10.561 -8.656 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.326 -9.619 -9.381 1.00 0.00 H new ATOM 191 N LYS A 19 -5.972 -7.173 -6.490 1.00 0.00 N ATOM 192 CA LYS A 19 -6.239 -5.747 -6.640 1.00 0.00 C ATOM 193 C LYS A 19 -4.940 -4.969 -6.846 1.00 0.00 C ATOM 194 O LYS A 19 -3.893 -5.343 -6.318 1.00 0.00 O ATOM 195 CB LYS A 19 -6.980 -5.214 -5.412 1.00 0.00 C ATOM 196 CG LYS A 19 -8.491 -5.193 -5.576 1.00 0.00 C ATOM 197 CD LYS A 19 -9.172 -6.164 -4.623 1.00 0.00 C ATOM 198 CE LYS A 19 -10.285 -6.937 -5.312 1.00 0.00 C ATOM 199 NZ LYS A 19 -9.870 -8.325 -5.653 1.00 0.00 N ATOM 0 H LYS A 19 -5.995 -7.508 -5.527 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.866 -5.610 -7.521 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.725 -5.829 -4.549 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.632 -4.204 -5.198 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.863 -4.184 -5.396 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.750 -5.449 -6.603 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.435 -6.862 -4.226 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.581 -5.615 -3.774 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.160 -6.969 -4.663 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.581 -6.413 -6.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.483 -8.695 -6.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.882 -8.322 -5.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.955 -8.929 -4.811 1.00 0.00 H new ATOM 213 N PRO A 20 -4.994 -3.871 -7.619 1.00 0.00 N ATOM 214 CA PRO A 20 -3.817 -3.042 -7.893 1.00 0.00 C ATOM 215 C PRO A 20 -3.384 -2.228 -6.679 1.00 0.00 C ATOM 216 O PRO A 20 -4.181 -1.487 -6.098 1.00 0.00 O ATOM 217 CB PRO A 20 -4.290 -2.117 -9.016 1.00 0.00 C ATOM 218 CG PRO A 20 -5.764 -2.021 -8.830 1.00 0.00 C ATOM 219 CD PRO A 20 -6.204 -3.355 -8.288 1.00 0.00 C ATOM 0 HA PRO A 20 -2.947 -3.644 -8.155 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -3.817 -1.137 -8.948 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.040 -2.524 -9.996 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.018 -1.217 -8.140 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.262 -1.800 -9.774 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.035 -3.250 -7.590 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.538 -4.021 -9.084 1.00 0.00 H new ATOM 227 N CYS A 21 -2.118 -2.367 -6.299 1.00 0.00 N ATOM 228 CA CYS A 21 -1.579 -1.644 -5.155 1.00 0.00 C ATOM 229 C CYS A 21 -1.167 -0.230 -5.552 1.00 0.00 C ATOM 230 O CYS A 21 0.020 0.066 -5.694 1.00 0.00 O ATOM 231 CB CYS A 21 -0.380 -2.394 -4.571 1.00 0.00 C ATOM 232 SG CYS A 21 -0.824 -3.908 -3.659 1.00 0.00 S ATOM 0 H CYS A 21 -1.446 -2.975 -6.768 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.359 -1.576 -4.397 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.301 -2.657 -5.381 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.163 -1.726 -3.903 1.00 0.00 H new ATOM 237 N CYS A 22 -2.156 0.640 -5.731 1.00 0.00 N ATOM 238 CA CYS A 22 -1.898 2.024 -6.112 1.00 0.00 C ATOM 239 C CYS A 22 -1.258 2.795 -4.963 1.00 0.00 C ATOM 240 O CYS A 22 -1.422 2.440 -3.795 1.00 0.00 O ATOM 241 CB CYS A 22 -3.198 2.708 -6.540 1.00 0.00 C ATOM 242 SG CYS A 22 -4.548 2.567 -5.324 1.00 0.00 S ATOM 0 H CYS A 22 -3.144 0.411 -5.618 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.204 2.020 -6.953 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.997 3.764 -6.723 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.528 2.277 -7.485 1.00 0.00 H new ATOM 247 N SER A 23 -0.528 3.853 -5.302 1.00 0.00 N ATOM 248 CA SER A 23 0.138 4.676 -4.298 1.00 0.00 C ATOM 249 C SER A 23 -0.840 5.661 -3.665 1.00 0.00 C ATOM 250 O SER A 23 -1.899 5.945 -4.224 1.00 0.00 O ATOM 251 CB SER A 23 1.312 5.431 -4.926 1.00 0.00 C ATOM 252 OG SER A 23 2.550 4.867 -4.533 1.00 0.00 O ATOM 0 H SER A 23 -0.383 4.161 -6.264 1.00 0.00 H new ATOM 0 HA SER A 23 0.516 4.018 -3.516 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.226 5.405 -6.012 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.275 6.479 -4.628 1.00 0.00 H new ATOM 0 HG SER A 23 3.284 5.366 -4.949 1.00 0.00 H new ATOM 258 N LYS A 24 -0.475 6.180 -2.497 1.00 0.00 N ATOM 259 CA LYS A 24 -1.319 7.133 -1.787 1.00 0.00 C ATOM 260 C LYS A 24 -0.470 8.168 -1.056 1.00 0.00 C ATOM 261 O LYS A 24 0.181 7.859 -0.058 1.00 0.00 O ATOM 262 CB LYS A 24 -2.225 6.404 -0.794 1.00 0.00 C ATOM 263 CG LYS A 24 -3.065 5.307 -1.429 1.00 0.00 C ATOM 264 CD LYS A 24 -4.403 5.153 -0.725 1.00 0.00 C ATOM 265 CE LYS A 24 -5.468 4.618 -1.668 1.00 0.00 C ATOM 266 NZ LYS A 24 -5.909 5.647 -2.651 1.00 0.00 N ATOM 0 H LYS A 24 0.400 5.956 -2.023 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.939 7.649 -2.520 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.610 5.969 -0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.887 7.128 -0.319 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.231 5.537 -2.481 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.522 4.363 -1.391 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.294 4.477 0.123 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.719 6.117 -0.326 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.078 3.751 -2.201 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.327 4.277 -1.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.795 5.340 -3.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.064 6.551 -2.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.176 5.769 -3.378 1.00 0.00 H new ATOM 280 N THR A 25 -0.484 9.398 -1.558 1.00 0.00 N ATOM 281 CA THR A 25 0.285 10.480 -0.952 1.00 0.00 C ATOM 282 C THR A 25 -0.572 11.272 0.029 1.00 0.00 C ATOM 283 O THR A 25 -1.647 11.758 -0.323 1.00 0.00 O ATOM 284 CB THR A 25 0.835 11.410 -2.033 1.00 0.00 C ATOM 285 OG1 THR A 25 1.497 12.519 -1.451 1.00 0.00 O ATOM 286 CG2 THR A 25 -0.233 11.949 -2.961 1.00 0.00 C ATOM 0 H THR A 25 -1.019 9.671 -2.382 1.00 0.00 H new ATOM 0 HA THR A 25 1.118 10.039 -0.405 1.00 0.00 H new ATOM 0 HB THR A 25 1.524 10.799 -2.615 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.097 12.207 -0.742 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.226 12.602 -3.704 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.730 11.120 -3.464 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.965 12.514 -2.384 1.00 0.00 H new ATOM 294 N VAL A 26 -0.089 11.399 1.260 1.00 0.00 N ATOM 295 CA VAL A 26 -0.812 12.133 2.293 1.00 0.00 C ATOM 296 C VAL A 26 -0.695 13.639 2.082 1.00 0.00 C ATOM 297 O VAL A 26 0.406 14.174 1.957 1.00 0.00 O ATOM 298 CB VAL A 26 -0.295 11.782 3.700 1.00 0.00 C ATOM 299 CG1 VAL A 26 -0.739 10.383 4.099 1.00 0.00 C ATOM 300 CG2 VAL A 26 1.220 11.905 3.758 1.00 0.00 C ATOM 0 H VAL A 26 0.800 11.004 1.567 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.858 11.838 2.215 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.722 12.490 4.411 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.364 10.153 5.096 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.828 10.333 4.100 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.344 9.659 3.387 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.567 11.653 4.760 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.668 11.222 3.036 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.511 12.928 3.519 1.00 0.00 H new ATOM 310 N ARG A 27 -1.837 14.317 2.042 1.00 0.00 N ATOM 311 CA ARG A 27 -1.863 15.761 1.846 1.00 0.00 C ATOM 312 C ARG A 27 -2.057 16.487 3.174 1.00 0.00 C ATOM 313 O ARG A 27 -2.841 17.433 3.268 1.00 0.00 O ATOM 314 CB ARG A 27 -2.978 16.145 0.871 1.00 0.00 C ATOM 315 CG ARG A 27 -4.367 15.757 1.353 1.00 0.00 C ATOM 316 CD ARG A 27 -5.196 15.144 0.235 1.00 0.00 C ATOM 317 NE ARG A 27 -6.626 15.178 0.531 1.00 0.00 N ATOM 318 CZ ARG A 27 -7.235 14.316 1.342 1.00 0.00 C ATOM 319 NH1 ARG A 27 -6.544 13.353 1.938 1.00 0.00 N ATOM 320 NH2 ARG A 27 -8.539 14.417 1.558 1.00 0.00 N ATOM 0 H ARG A 27 -2.757 13.889 2.143 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.904 16.063 1.425 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.948 17.222 0.703 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.789 15.667 -0.090 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.282 15.047 2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.877 16.638 1.744 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.005 15.681 -0.694 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.883 14.112 0.076 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.191 15.904 0.091 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.540 13.270 1.776 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.016 12.695 2.558 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.076 15.155 1.103 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.006 13.756 2.179 1.00 0.00 H new ATOM 334 N TYR A 28 -1.338 16.040 4.198 1.00 0.00 N ATOM 335 CA TYR A 28 -1.430 16.647 5.521 1.00 0.00 C ATOM 336 C TYR A 28 -0.047 17.011 6.050 1.00 0.00 C ATOM 337 O TYR A 28 0.777 16.136 6.315 1.00 0.00 O ATOM 338 CB TYR A 28 -2.126 15.695 6.495 1.00 0.00 C ATOM 339 CG TYR A 28 -2.763 16.393 7.675 1.00 0.00 C ATOM 340 CD1 TYR A 28 -3.981 17.048 7.545 1.00 0.00 C ATOM 341 CD2 TYR A 28 -2.145 16.397 8.920 1.00 0.00 C ATOM 342 CE1 TYR A 28 -4.566 17.688 8.621 1.00 0.00 C ATOM 343 CE2 TYR A 28 -2.724 17.034 10.001 1.00 0.00 C ATOM 344 CZ TYR A 28 -3.934 17.677 9.846 1.00 0.00 C ATOM 345 OH TYR A 28 -4.512 18.313 10.921 1.00 0.00 O ATOM 0 H TYR A 28 -0.685 15.259 4.137 1.00 0.00 H new ATOM 0 HA TYR A 28 -2.018 17.560 5.433 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.892 15.136 5.958 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.400 14.969 6.862 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -4.479 17.057 6.587 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.197 15.894 9.044 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.513 18.194 8.503 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.231 17.028 10.962 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.939 18.210 11.709 1.00 0.00 H new ATOM 355 N GLY A 29 0.200 18.308 6.201 1.00 0.00 N ATOM 356 CA GLY A 29 1.485 18.765 6.699 1.00 0.00 C ATOM 357 C GLY A 29 2.150 19.755 5.763 1.00 0.00 C ATOM 358 O GLY A 29 1.525 20.251 4.826 1.00 0.00 O ATOM 0 H GLY A 29 -0.466 19.051 5.988 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.349 19.228 7.676 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.142 17.907 6.842 1.00 0.00 H new ATOM 362 N ASP A 30 3.423 20.042 6.016 1.00 0.00 N ATOM 363 CA ASP A 30 4.175 20.978 5.189 1.00 0.00 C ATOM 364 C ASP A 30 4.664 20.304 3.911 1.00 0.00 C ATOM 365 O ASP A 30 4.310 20.713 2.807 1.00 0.00 O ATOM 366 CB ASP A 30 5.363 21.542 5.971 1.00 0.00 C ATOM 367 CG ASP A 30 5.803 22.898 5.456 1.00 0.00 C ATOM 368 OD1 ASP A 30 4.961 23.820 5.419 1.00 0.00 O ATOM 369 OD2 ASP A 30 6.989 23.039 5.091 1.00 0.00 O ATOM 0 H ASP A 30 3.955 19.639 6.787 1.00 0.00 H new ATOM 0 HA ASP A 30 3.510 21.796 4.914 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.094 21.626 7.024 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.199 20.845 5.910 1.00 0.00 H new ATOM 374 N SER A 31 5.480 19.267 4.071 1.00 0.00 N ATOM 375 CA SER A 31 6.018 18.535 2.931 1.00 0.00 C ATOM 376 C SER A 31 4.983 17.564 2.371 1.00 0.00 C ATOM 377 O SER A 31 4.025 17.200 3.054 1.00 0.00 O ATOM 378 CB SER A 31 7.281 17.772 3.336 1.00 0.00 C ATOM 379 OG SER A 31 6.956 16.576 4.024 1.00 0.00 O ATOM 0 H SER A 31 5.783 18.915 4.979 1.00 0.00 H new ATOM 0 HA SER A 31 6.271 19.257 2.155 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.868 17.536 2.448 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.903 18.403 3.971 1.00 0.00 H new ATOM 0 HG SER A 31 7.780 16.106 4.270 1.00 0.00 H new ATOM 385 N LYS A 32 5.182 17.148 1.125 1.00 0.00 N ATOM 386 CA LYS A 32 4.266 16.219 0.474 1.00 0.00 C ATOM 387 C LYS A 32 4.951 14.886 0.193 1.00 0.00 C ATOM 388 O LYS A 32 5.555 14.697 -0.863 1.00 0.00 O ATOM 389 CB LYS A 32 3.739 16.821 -0.831 1.00 0.00 C ATOM 390 CG LYS A 32 2.765 17.969 -0.620 1.00 0.00 C ATOM 391 CD LYS A 32 2.301 18.556 -1.943 1.00 0.00 C ATOM 392 CE LYS A 32 0.831 18.941 -1.896 1.00 0.00 C ATOM 393 NZ LYS A 32 0.196 18.871 -3.241 1.00 0.00 N ATOM 0 H LYS A 32 5.969 17.439 0.546 1.00 0.00 H new ATOM 0 HA LYS A 32 3.428 16.041 1.148 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.582 17.175 -1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.247 16.039 -1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.902 17.616 -0.055 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.241 18.747 -0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.901 19.434 -2.183 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.463 17.831 -2.741 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.304 18.278 -1.210 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.733 19.952 -1.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.806 19.141 -3.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.683 19.523 -3.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.267 17.901 -3.608 1.00 0.00 H new ATOM 407 N ASN A 33 4.855 13.965 1.147 1.00 0.00 N ATOM 408 CA ASN A 33 5.467 12.649 1.004 1.00 0.00 C ATOM 409 C ASN A 33 4.479 11.648 0.410 1.00 0.00 C ATOM 410 O ASN A 33 3.286 11.684 0.714 1.00 0.00 O ATOM 411 CB ASN A 33 5.970 12.148 2.361 1.00 0.00 C ATOM 412 CG ASN A 33 7.465 11.894 2.365 1.00 0.00 C ATOM 413 OD1 ASN A 33 7.960 11.021 1.653 1.00 0.00 O ATOM 414 ND2 ASN A 33 8.192 12.658 3.171 1.00 0.00 N ATOM 0 H ASN A 33 4.359 14.106 2.027 1.00 0.00 H new ATOM 0 HA ASN A 33 6.313 12.741 0.322 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.727 12.882 3.129 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.447 11.228 2.622 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.203 12.533 3.217 1.00 0.00 H new ATOM 0 HD22 ASN A 33 7.739 13.370 3.744 1.00 0.00 H new ATOM 421 N VAL A 34 4.984 10.757 -0.437 1.00 0.00 N ATOM 422 CA VAL A 34 4.149 9.745 -1.072 1.00 0.00 C ATOM 423 C VAL A 34 4.379 8.374 -0.447 1.00 0.00 C ATOM 424 O VAL A 34 5.510 8.012 -0.123 1.00 0.00 O ATOM 425 CB VAL A 34 4.424 9.661 -2.586 1.00 0.00 C ATOM 426 CG1 VAL A 34 3.398 8.768 -3.268 1.00 0.00 C ATOM 427 CG2 VAL A 34 4.430 11.049 -3.207 1.00 0.00 C ATOM 0 H VAL A 34 5.969 10.716 -0.699 1.00 0.00 H new ATOM 0 HA VAL A 34 3.112 10.043 -0.915 1.00 0.00 H new ATOM 0 HB VAL A 34 5.410 9.219 -2.732 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.609 8.721 -4.336 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.449 7.765 -2.844 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.400 9.177 -3.113 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.626 10.968 -4.276 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.461 11.522 -3.050 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.208 11.653 -2.740 1.00 0.00 H new ATOM 437 N ARG A 35 3.300 7.616 -0.279 1.00 0.00 N ATOM 438 CA ARG A 35 3.389 6.284 0.309 1.00 0.00 C ATOM 439 C ARG A 35 3.077 5.207 -0.724 1.00 0.00 C ATOM 440 O ARG A 35 1.996 5.189 -1.312 1.00 0.00 O ATOM 441 CB ARG A 35 2.428 6.160 1.493 1.00 0.00 C ATOM 442 CG ARG A 35 2.914 5.204 2.572 1.00 0.00 C ATOM 443 CD ARG A 35 2.905 5.853 3.949 1.00 0.00 C ATOM 444 NE ARG A 35 4.256 6.040 4.475 1.00 0.00 N ATOM 445 CZ ARG A 35 5.023 7.094 4.200 1.00 0.00 C ATOM 446 NH1 ARG A 35 4.578 8.063 3.409 1.00 0.00 N ATOM 447 NH2 ARG A 35 6.239 7.180 4.720 1.00 0.00 N ATOM 0 H ARG A 35 2.356 7.900 -0.541 1.00 0.00 H new ATOM 0 HA ARG A 35 4.411 6.140 0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.277 7.146 1.933 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.458 5.822 1.129 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.280 4.317 2.584 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.924 4.871 2.334 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.401 6.818 3.892 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.330 5.234 4.638 1.00 0.00 H new ATOM 0 HE ARG A 35 4.634 5.320 5.090 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.642 8.004 3.007 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.172 8.867 3.203 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.586 6.440 5.330 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.827 7.986 4.510 1.00 0.00 H new ATOM 461 N LYS A 36 4.031 4.305 -0.937 1.00 0.00 N ATOM 462 CA LYS A 36 3.857 3.221 -1.896 1.00 0.00 C ATOM 463 C LYS A 36 3.421 1.941 -1.190 1.00 0.00 C ATOM 464 O LYS A 36 3.473 1.851 0.036 1.00 0.00 O ATOM 465 CB LYS A 36 5.158 2.975 -2.663 1.00 0.00 C ATOM 466 CG LYS A 36 4.965 2.206 -3.959 1.00 0.00 C ATOM 467 CD LYS A 36 6.042 2.550 -4.979 1.00 0.00 C ATOM 468 CE LYS A 36 7.018 1.400 -5.169 1.00 0.00 C ATOM 469 NZ LYS A 36 6.614 0.509 -6.293 1.00 0.00 N ATOM 0 H LYS A 36 4.932 4.304 -0.458 1.00 0.00 H new ATOM 0 HA LYS A 36 3.079 3.513 -2.601 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.625 3.934 -2.886 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.848 2.425 -2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.985 1.136 -3.754 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.983 2.433 -4.375 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.576 2.794 -5.934 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.583 3.438 -4.652 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.015 1.797 -5.361 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.078 0.819 -4.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.305 -0.262 -6.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.674 0.109 -6.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.581 1.057 -7.176 1.00 0.00 H new ATOM 483 N PHE A 37 2.991 0.955 -1.970 1.00 0.00 N ATOM 484 CA PHE A 37 2.547 -0.319 -1.414 1.00 0.00 C ATOM 485 C PHE A 37 3.030 -1.485 -2.271 1.00 0.00 C ATOM 486 O PHE A 37 2.764 -1.539 -3.472 1.00 0.00 O ATOM 487 CB PHE A 37 1.021 -0.348 -1.304 1.00 0.00 C ATOM 488 CG PHE A 37 0.495 0.365 -0.090 1.00 0.00 C ATOM 489 CD1 PHE A 37 0.416 -0.285 1.131 1.00 0.00 C ATOM 490 CD2 PHE A 37 0.081 1.684 -0.171 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.068 0.367 2.250 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.403 2.343 0.944 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.478 1.683 2.155 1.00 0.00 C ATOM 0 H PHE A 37 2.940 1.013 -2.987 1.00 0.00 H new ATOM 0 HA PHE A 37 2.977 -0.422 -0.418 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.591 0.106 -2.197 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.686 -1.385 -1.281 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.736 -1.313 1.210 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.137 2.204 -1.116 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.125 -0.151 3.196 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.722 3.372 0.868 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.857 2.195 3.027 1.00 0.00 H new ATOM 503 N ILE A 38 3.746 -2.415 -1.646 1.00 0.00 N ATOM 504 CA ILE A 38 4.272 -3.578 -2.349 1.00 0.00 C ATOM 505 C ILE A 38 3.676 -4.870 -1.799 1.00 0.00 C ATOM 506 O ILE A 38 3.504 -5.018 -0.589 1.00 0.00 O ATOM 507 CB ILE A 38 5.803 -3.646 -2.227 1.00 0.00 C ATOM 508 CG1 ILE A 38 6.213 -3.588 -0.755 1.00 0.00 C ATOM 509 CG2 ILE A 38 6.449 -2.512 -3.009 1.00 0.00 C ATOM 510 CD1 ILE A 38 7.245 -4.622 -0.371 1.00 0.00 C ATOM 0 H ILE A 38 3.975 -2.385 -0.652 1.00 0.00 H new ATOM 0 HA ILE A 38 3.994 -3.472 -3.398 1.00 0.00 H new ATOM 0 HB ILE A 38 6.149 -4.590 -2.648 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.607 -2.596 -0.536 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.327 -3.724 -0.135 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.533 -2.575 -2.912 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.173 -2.592 -4.061 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.104 -1.556 -2.615 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.486 -4.520 0.687 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.848 -5.620 -0.558 1.00 0.00 H new ATOM 0 HD13 ILE A 38 8.147 -4.474 -0.965 1.00 0.00 H new ATOM 522 N CYS A 39 3.370 -5.803 -2.692 1.00 0.00 N ATOM 523 CA CYS A 39 2.802 -7.085 -2.292 1.00 0.00 C ATOM 524 C CYS A 39 3.902 -8.049 -1.860 1.00 0.00 C ATOM 525 O CYS A 39 4.467 -8.772 -2.681 1.00 0.00 O ATOM 526 CB CYS A 39 1.993 -7.690 -3.442 1.00 0.00 C ATOM 527 SG CYS A 39 0.195 -7.729 -3.146 1.00 0.00 S ATOM 0 H CYS A 39 3.505 -5.696 -3.697 1.00 0.00 H new ATOM 0 HA CYS A 39 2.137 -6.916 -1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.189 -7.119 -4.350 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.343 -8.706 -3.623 1.00 0.00 H new ATOM 532 N ASP A 40 4.206 -8.050 -0.565 1.00 0.00 N ATOM 533 CA ASP A 40 5.242 -8.922 -0.024 1.00 0.00 C ATOM 534 C ASP A 40 4.699 -10.323 0.228 1.00 0.00 C ATOM 535 O ASP A 40 3.707 -10.497 0.934 1.00 0.00 O ATOM 536 CB ASP A 40 5.803 -8.338 1.274 1.00 0.00 C ATOM 537 CG ASP A 40 7.186 -8.869 1.596 1.00 0.00 C ATOM 538 OD1 ASP A 40 8.153 -8.458 0.921 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.302 -9.697 2.525 1.00 0.00 O ATOM 0 H ASP A 40 3.750 -7.457 0.128 1.00 0.00 H new ATOM 0 HA ASP A 40 6.043 -8.991 -0.760 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.844 -7.252 1.193 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.127 -8.571 2.096 1.00 0.00 H new ATOM 544 N ARG A 41 5.358 -11.320 -0.354 1.00 0.00 N ATOM 545 CA ARG A 41 4.943 -12.709 -0.193 1.00 0.00 C ATOM 546 C ARG A 41 6.058 -13.546 0.427 1.00 0.00 C ATOM 547 O ARG A 41 6.098 -14.765 0.260 1.00 0.00 O ATOM 548 CB ARG A 41 4.539 -13.300 -1.546 1.00 0.00 C ATOM 549 CG ARG A 41 3.038 -13.286 -1.793 1.00 0.00 C ATOM 550 CD ARG A 41 2.640 -12.189 -2.768 1.00 0.00 C ATOM 551 NE ARG A 41 1.630 -12.646 -3.721 1.00 0.00 N ATOM 552 CZ ARG A 41 1.354 -12.022 -4.864 1.00 0.00 C ATOM 553 NH1 ARG A 41 2.007 -10.917 -5.200 1.00 0.00 N ATOM 554 NH2 ARG A 41 0.420 -12.505 -5.672 1.00 0.00 N ATOM 0 H ARG A 41 6.182 -11.192 -0.942 1.00 0.00 H new ATOM 0 HA ARG A 41 4.085 -12.729 0.479 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.035 -12.741 -2.340 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.899 -14.327 -1.607 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.724 -14.253 -2.185 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.515 -13.141 -0.848 1.00 0.00 H new ATOM 0 HD2 ARG A 41 2.255 -11.333 -2.214 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.522 -11.847 -3.310 1.00 0.00 H new ATOM 0 HE ARG A 41 1.106 -13.492 -3.497 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.725 -10.541 -4.581 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.791 -10.444 -6.077 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.086 -13.353 -5.417 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.207 -12.028 -6.548 1.00 0.00 H new ATOM 568 N ASP A 42 6.963 -12.886 1.144 1.00 0.00 N ATOM 569 CA ASP A 42 8.075 -13.574 1.787 1.00 0.00 C ATOM 570 C ASP A 42 7.774 -13.839 3.259 1.00 0.00 C ATOM 571 O ASP A 42 8.661 -13.759 4.109 1.00 0.00 O ATOM 572 CB ASP A 42 9.356 -12.747 1.658 1.00 0.00 C ATOM 573 CG ASP A 42 10.605 -13.605 1.710 1.00 0.00 C ATOM 574 OD1 ASP A 42 11.024 -14.109 0.647 1.00 0.00 O ATOM 575 OD2 ASP A 42 11.165 -13.773 2.814 1.00 0.00 O ATOM 0 H ASP A 42 6.947 -11.877 1.293 1.00 0.00 H new ATOM 0 HA ASP A 42 8.216 -14.532 1.286 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.336 -12.195 0.718 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.391 -12.009 2.460 1.00 0.00 H new ATOM 580 N GLY A 43 6.517 -14.156 3.553 1.00 0.00 N ATOM 581 CA GLY A 43 6.123 -14.427 4.923 1.00 0.00 C ATOM 582 C GLY A 43 4.625 -14.597 5.076 1.00 0.00 C ATOM 583 O GLY A 43 4.141 -15.700 5.331 1.00 0.00 O ATOM 0 H GLY A 43 5.765 -14.230 2.868 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.625 -15.331 5.269 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.459 -13.611 5.562 1.00 0.00 H new ATOM 587 N GLU A 44 3.888 -13.501 4.921 1.00 0.00 N ATOM 588 CA GLU A 44 2.435 -13.534 5.045 1.00 0.00 C ATOM 589 C GLU A 44 1.770 -13.524 3.674 1.00 0.00 C ATOM 590 O GLU A 44 1.025 -14.441 3.327 1.00 0.00 O ATOM 591 CB GLU A 44 1.947 -12.341 5.871 1.00 0.00 C ATOM 592 CG GLU A 44 2.691 -12.167 7.185 1.00 0.00 C ATOM 593 CD GLU A 44 1.778 -11.743 8.319 1.00 0.00 C ATOM 594 OE1 GLU A 44 0.948 -12.569 8.754 1.00 0.00 O ATOM 595 OE2 GLU A 44 1.893 -10.584 8.772 1.00 0.00 O ATOM 0 H GLU A 44 4.273 -12.580 4.710 1.00 0.00 H new ATOM 0 HA GLU A 44 2.160 -14.458 5.554 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.054 -11.432 5.279 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.884 -12.463 6.078 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.180 -13.105 7.448 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.477 -11.422 7.058 1.00 0.00 H new ATOM 602 N GLY A 45 2.043 -12.480 2.896 1.00 0.00 N ATOM 603 CA GLY A 45 1.461 -12.371 1.572 1.00 0.00 C ATOM 604 C GLY A 45 0.425 -11.268 1.482 1.00 0.00 C ATOM 605 O GLY A 45 -0.735 -11.522 1.156 1.00 0.00 O ATOM 0 H GLY A 45 2.656 -11.709 3.160 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.252 -12.183 0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.000 -13.321 1.302 1.00 0.00 H new ATOM 609 N VAL A 46 0.842 -10.039 1.771 1.00 0.00 N ATOM 610 CA VAL A 46 -0.058 -8.894 1.723 1.00 0.00 C ATOM 611 C VAL A 46 0.653 -7.659 1.184 1.00 0.00 C ATOM 612 O VAL A 46 1.881 -7.628 1.088 1.00 0.00 O ATOM 613 CB VAL A 46 -0.636 -8.569 3.113 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.601 -9.656 3.564 1.00 0.00 C ATOM 615 CG2 VAL A 46 0.484 -8.382 4.128 1.00 0.00 C ATOM 0 H VAL A 46 1.799 -9.811 2.041 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.874 -9.165 1.053 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.191 -7.634 3.043 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.997 -9.406 4.548 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.422 -9.732 2.851 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -1.076 -10.610 3.616 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.056 -8.153 5.104 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.071 -9.298 4.195 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.128 -7.561 3.812 1.00 0.00 H new ATOM 625 N CYS A 47 -0.125 -6.638 0.841 1.00 0.00 N ATOM 626 CA CYS A 47 0.429 -5.395 0.320 1.00 0.00 C ATOM 627 C CYS A 47 0.573 -4.365 1.436 1.00 0.00 C ATOM 628 O CYS A 47 -0.417 -3.799 1.900 1.00 0.00 O ATOM 629 CB CYS A 47 -0.460 -4.840 -0.794 1.00 0.00 C ATOM 630 SG CYS A 47 0.446 -3.912 -2.074 1.00 0.00 S ATOM 0 H CYS A 47 -1.142 -6.647 0.915 1.00 0.00 H new ATOM 0 HA CYS A 47 1.416 -5.606 -0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.991 -5.666 -1.267 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.214 -4.188 -0.352 1.00 0.00 H new ATOM 635 N VAL A 48 1.810 -4.135 1.866 1.00 0.00 N ATOM 636 CA VAL A 48 2.086 -3.179 2.933 1.00 0.00 C ATOM 637 C VAL A 48 2.820 -1.949 2.402 1.00 0.00 C ATOM 638 O VAL A 48 3.394 -1.980 1.313 1.00 0.00 O ATOM 639 CB VAL A 48 2.924 -3.819 4.054 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.062 -4.737 4.908 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.108 -4.577 3.472 1.00 0.00 C ATOM 0 H VAL A 48 2.638 -4.598 1.491 1.00 0.00 H new ATOM 0 HA VAL A 48 1.121 -2.872 3.338 1.00 0.00 H new ATOM 0 HB VAL A 48 3.310 -3.024 4.692 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.672 -5.180 5.695 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.252 -4.162 5.357 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.644 -5.527 4.285 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.688 -5.022 4.280 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.746 -5.363 2.809 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.739 -3.889 2.909 1.00 0.00 H new ATOM 651 N PRO A 49 2.808 -0.844 3.169 1.00 0.00 N ATOM 652 CA PRO A 49 3.473 0.403 2.772 1.00 0.00 C ATOM 653 C PRO A 49 4.939 0.192 2.408 1.00 0.00 C ATOM 654 O PRO A 49 5.600 -0.698 2.941 1.00 0.00 O ATOM 655 CB PRO A 49 3.355 1.282 4.019 1.00 0.00 C ATOM 656 CG PRO A 49 2.162 0.758 4.740 1.00 0.00 C ATOM 657 CD PRO A 49 2.142 -0.723 4.479 1.00 0.00 C ATOM 0 HA PRO A 49 3.020 0.838 1.881 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.251 1.216 4.636 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.228 2.331 3.753 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.228 0.966 5.808 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.248 1.231 4.379 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.674 -1.275 5.254 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.125 -1.113 4.451 1.00 0.00 H new ATOM 665 N PHE A 50 5.441 1.019 1.495 1.00 0.00 N ATOM 666 CA PHE A 50 6.829 0.925 1.059 1.00 0.00 C ATOM 667 C PHE A 50 7.287 2.230 0.414 1.00 0.00 C ATOM 668 O PHE A 50 6.615 3.256 0.518 1.00 0.00 O ATOM 669 CB PHE A 50 6.999 -0.233 0.075 1.00 0.00 C ATOM 670 CG PHE A 50 8.236 -1.052 0.322 1.00 0.00 C ATOM 671 CD1 PHE A 50 8.444 -1.664 1.547 1.00 0.00 C ATOM 672 CD2 PHE A 50 9.188 -1.209 -0.672 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.580 -2.418 1.776 1.00 0.00 C ATOM 674 CE2 PHE A 50 10.326 -1.961 -0.449 1.00 0.00 C ATOM 675 CZ PHE A 50 10.521 -2.566 0.777 1.00 0.00 C ATOM 0 H PHE A 50 4.907 1.761 1.043 1.00 0.00 H new ATOM 0 HA PHE A 50 7.448 0.739 1.937 1.00 0.00 H new ATOM 0 HB2 PHE A 50 6.125 -0.882 0.135 1.00 0.00 H new ATOM 0 HB3 PHE A 50 7.032 0.164 -0.939 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.711 -1.551 2.332 1.00 0.00 H new ATOM 0 HD2 PHE A 50 9.039 -0.738 -1.633 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.731 -2.891 2.735 1.00 0.00 H new ATOM 0 HE2 PHE A 50 11.061 -2.075 -1.232 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.409 -3.155 0.954 1.00 0.00 H new ATOM 685 N ASP A 51 8.436 2.183 -0.253 1.00 0.00 N ATOM 686 CA ASP A 51 8.986 3.359 -0.917 1.00 0.00 C ATOM 687 C ASP A 51 10.161 2.980 -1.812 1.00 0.00 C ATOM 688 O ASP A 51 11.296 2.867 -1.348 1.00 0.00 O ATOM 689 CB ASP A 51 9.431 4.393 0.118 1.00 0.00 C ATOM 690 CG ASP A 51 9.648 5.765 -0.491 1.00 0.00 C ATOM 691 OD1 ASP A 51 8.658 6.377 -0.943 1.00 0.00 O ATOM 692 OD2 ASP A 51 10.809 6.226 -0.515 1.00 0.00 O ATOM 0 H ASP A 51 9.005 1.342 -0.348 1.00 0.00 H new ATOM 0 HA ASP A 51 8.204 3.792 -1.540 1.00 0.00 H new ATOM 0 HB2 ASP A 51 8.679 4.462 0.904 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.355 4.057 0.589 1.00 0.00 H new ATOM 697 N GLY A 52 9.881 2.783 -3.097 1.00 0.00 N ATOM 698 CA GLY A 52 10.926 2.418 -4.035 1.00 0.00 C ATOM 699 C GLY A 52 11.416 0.997 -3.832 1.00 0.00 C ATOM 700 O GLY A 52 12.482 0.626 -4.324 1.00 0.00 O ATOM 0 H GLY A 52 8.950 2.870 -3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.551 2.528 -5.053 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.764 3.107 -3.927 1.00 0.00 H new