USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 361 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= -2.23 X(o=-12,f=-12!) USER MOD Set 1.2: A 6 SER OG : rot 67:sc= -2.89! USER MOD Set 1.3: B 5 HIS : no HD1:sc= -7! C(o=-12!,f=-8.9!) USER MOD Single : A 8 THR OG1 : rot 18:sc= -0.248 USER MOD Single : A 9 SER OG : rot 42:sc= -2.22! USER MOD Single : A 11 SER OG : rot -64:sc= 1.14 USER MOD Single : A 12 SER OG : rot -88:sc= 0.63 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0708 K(o=-0.071,f=-3.4!) USER MOD Single : A 18 ASN : amide:sc= -0.418 K(o=-0.42,f=-3.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -9.99! C(o=-10!,f=-12!) USER MOD Single : B 1 PHE N :NH3+ 149:sc= 0.83 (180deg=0.218) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= -0.207 K(o=-0.21,f=-3!) 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 -157:sc= -2.12! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -3.715 5.512 8.563 1.00 0.00 N ATOM 11 CA ILE A 2 -3.364 5.188 7.152 1.00 0.00 C ATOM 12 C ILE A 2 -4.608 5.329 6.272 1.00 0.00 C ATOM 13 O ILE A 2 -5.692 4.936 6.655 1.00 0.00 O ATOM 14 CB ILE A 2 -2.835 3.753 7.070 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.739 2.823 7.884 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.415 3.701 7.637 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.678 1.412 7.297 1.00 0.00 C ATOM 0 HA ILE A 2 -2.593 5.875 6.803 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.827 3.431 6.029 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.420 2.809 8.926 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.765 3.191 7.869 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.037 2.680 7.579 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.768 4.361 7.059 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.427 4.025 8.678 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.321 0.749 7.876 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.017 1.434 6.261 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.652 1.046 7.335 1.00 0.00 H new ATOM 29 N VAL A 3 -4.452 5.891 5.098 1.00 0.00 N ATOM 30 CA VAL A 3 -5.614 6.071 4.172 1.00 0.00 C ATOM 31 C VAL A 3 -6.370 7.342 4.538 1.00 0.00 C ATOM 32 O VAL A 3 -6.691 8.149 3.689 1.00 0.00 O ATOM 33 CB VAL A 3 -6.547 4.873 4.270 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.445 4.830 3.036 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.705 3.606 4.338 1.00 0.00 C ATOM 0 H VAL A 3 -3.562 6.236 4.739 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.245 6.152 3.150 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.169 4.951 5.161 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.115 3.973 3.103 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.033 5.746 2.982 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.829 4.740 2.141 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.360 2.737 4.409 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.093 3.527 3.439 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.059 3.645 5.215 1.00 0.00 H new ATOM 45 N GLU A 4 -6.629 7.549 5.798 1.00 0.00 N ATOM 46 CA GLU A 4 -7.329 8.793 6.204 1.00 0.00 C ATOM 47 C GLU A 4 -6.393 9.976 5.945 1.00 0.00 C ATOM 48 O GLU A 4 -6.762 11.122 6.108 1.00 0.00 O ATOM 49 CB GLU A 4 -7.682 8.730 7.691 1.00 0.00 C ATOM 50 CG GLU A 4 -9.094 9.281 7.899 1.00 0.00 C ATOM 51 CD GLU A 4 -9.804 8.474 8.987 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.141 8.079 9.932 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.999 8.264 8.857 1.00 0.00 O ATOM 0 H GLU A 4 -6.387 6.914 6.558 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.250 8.908 5.632 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.624 7.701 8.047 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.964 9.309 8.272 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.047 10.332 8.184 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.657 9.228 6.967 1.00 0.00 H new ATOM 60 N GLN A 5 -5.181 9.703 5.529 1.00 0.00 N ATOM 61 CA GLN A 5 -4.223 10.808 5.248 1.00 0.00 C ATOM 62 C GLN A 5 -3.905 10.797 3.746 1.00 0.00 C ATOM 63 O GLN A 5 -4.775 10.546 2.935 1.00 0.00 O ATOM 64 CB GLN A 5 -2.953 10.589 6.078 1.00 0.00 C ATOM 65 CG GLN A 5 -2.544 11.906 6.742 1.00 0.00 C ATOM 66 CD GLN A 5 -1.809 12.784 5.730 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.381 13.208 4.745 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.553 13.075 5.930 1.00 0.00 N ATOM 0 H GLN A 5 -4.817 8.763 5.373 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.648 11.775 5.517 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.128 9.826 6.836 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.147 10.225 5.440 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.426 12.425 7.116 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.902 11.708 7.601 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.072 12.719 6.756 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.052 13.658 5.260 1.00 0.00 H new ATOM 77 N SER A 6 -2.680 11.040 3.350 1.00 0.00 N ATOM 78 CA SER A 6 -2.367 11.004 1.900 1.00 0.00 C ATOM 79 C SER A 6 -2.004 9.569 1.534 1.00 0.00 C ATOM 80 O SER A 6 -1.473 9.296 0.470 1.00 0.00 O ATOM 81 CB SER A 6 -1.185 11.930 1.609 1.00 0.00 C ATOM 82 OG SER A 6 -1.651 13.270 1.509 1.00 0.00 O ATOM 0 H SER A 6 -1.896 11.259 3.964 1.00 0.00 H new ATOM 0 HA SER A 6 -3.224 11.337 1.314 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.442 11.850 2.402 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.695 11.633 0.682 1.00 0.00 H new ATOM 0 HG SER A 6 -1.967 13.573 2.386 1.00 0.00 H new ATOM 88 N CYS A 7 -2.275 8.641 2.418 1.00 0.00 N ATOM 89 CA CYS A 7 -1.926 7.236 2.120 1.00 0.00 C ATOM 90 C CYS A 7 -0.462 7.232 1.712 1.00 0.00 C ATOM 91 O CYS A 7 -0.018 6.416 0.931 1.00 0.00 O ATOM 92 CB CYS A 7 -2.780 6.758 0.960 1.00 0.00 C ATOM 93 SG CYS A 7 -3.376 5.084 1.286 1.00 0.00 S ATOM 0 H CYS A 7 -2.719 8.802 3.322 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.096 6.584 2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.624 7.433 0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.199 6.774 0.038 1.00 0.00 H new ATOM 98 N THR A 8 0.266 8.189 2.227 1.00 0.00 N ATOM 99 CA THR A 8 1.703 8.348 1.896 1.00 0.00 C ATOM 100 C THR A 8 2.337 7.014 1.512 1.00 0.00 C ATOM 101 O THR A 8 2.724 6.237 2.356 1.00 0.00 O ATOM 102 CB THR A 8 2.427 8.919 3.107 1.00 0.00 C ATOM 103 OG1 THR A 8 2.436 7.957 4.153 1.00 0.00 O ATOM 104 CG2 THR A 8 1.692 10.170 3.564 1.00 0.00 C ATOM 0 H THR A 8 -0.092 8.884 2.882 1.00 0.00 H new ATOM 0 HA THR A 8 1.789 9.022 1.043 1.00 0.00 H new ATOM 0 HB THR A 8 3.456 9.167 2.847 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.239 7.071 3.784 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.198 10.593 4.432 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.684 10.902 2.757 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.667 9.913 3.831 1.00 0.00 H new ATOM 112 N SER A 9 2.465 6.751 0.241 1.00 0.00 N ATOM 113 CA SER A 9 3.093 5.471 -0.190 1.00 0.00 C ATOM 114 C SER A 9 4.614 5.588 -0.062 1.00 0.00 C ATOM 115 O SER A 9 5.350 4.729 -0.504 1.00 0.00 O ATOM 116 CB SER A 9 2.714 5.179 -1.644 1.00 0.00 C ATOM 117 OG SER A 9 3.884 4.871 -2.392 1.00 0.00 O ATOM 0 H SER A 9 2.163 7.365 -0.516 1.00 0.00 H new ATOM 0 HA SER A 9 2.738 4.656 0.441 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.013 4.345 -1.687 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.209 6.042 -2.079 1.00 0.00 H new ATOM 0 HG SER A 9 4.471 4.294 -1.859 1.00 0.00 H new ATOM 123 N ILE A 10 5.094 6.644 0.537 1.00 0.00 N ATOM 124 CA ILE A 10 6.565 6.809 0.689 1.00 0.00 C ATOM 125 C ILE A 10 6.994 6.187 2.021 1.00 0.00 C ATOM 126 O ILE A 10 7.486 5.078 2.067 1.00 0.00 O ATOM 127 CB ILE A 10 6.888 8.315 0.643 1.00 0.00 C ATOM 128 CG1 ILE A 10 7.264 8.702 -0.786 1.00 0.00 C ATOM 129 CG2 ILE A 10 8.050 8.671 1.577 1.00 0.00 C ATOM 130 CD1 ILE A 10 8.582 8.024 -1.172 1.00 0.00 C ATOM 0 H ILE A 10 4.530 7.399 0.927 1.00 0.00 H new ATOM 0 HA ILE A 10 7.107 6.309 -0.113 1.00 0.00 H new ATOM 0 HB ILE A 10 6.004 8.862 0.972 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.474 8.402 -1.475 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.363 9.785 -0.866 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.249 9.741 1.518 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.788 8.407 2.601 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.941 8.119 1.277 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.849 8.301 -2.192 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.370 8.346 -0.491 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.467 6.942 -1.108 1.00 0.00 H new ATOM 142 N SER A 11 6.802 6.888 3.101 1.00 0.00 N ATOM 143 CA SER A 11 7.189 6.330 4.424 1.00 0.00 C ATOM 144 C SER A 11 5.993 5.584 5.011 1.00 0.00 C ATOM 145 O SER A 11 5.580 5.833 6.126 1.00 0.00 O ATOM 146 CB SER A 11 7.593 7.468 5.363 1.00 0.00 C ATOM 147 OG SER A 11 7.721 6.960 6.685 1.00 0.00 O ATOM 0 H SER A 11 6.394 7.823 3.125 1.00 0.00 H new ATOM 0 HA SER A 11 8.031 5.648 4.307 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.536 7.908 5.037 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.845 8.261 5.336 1.00 0.00 H new ATOM 0 HG SER A 11 6.849 6.642 6.999 1.00 0.00 H new ATOM 153 N SER A 12 5.429 4.669 4.268 1.00 0.00 N ATOM 154 CA SER A 12 4.263 3.915 4.788 1.00 0.00 C ATOM 155 C SER A 12 4.088 2.620 3.993 1.00 0.00 C ATOM 156 O SER A 12 3.649 1.621 4.530 1.00 0.00 O ATOM 157 CB SER A 12 2.996 4.761 4.667 1.00 0.00 C ATOM 158 OG SER A 12 2.248 4.332 3.537 1.00 0.00 O ATOM 0 H SER A 12 5.728 4.415 3.326 1.00 0.00 H new ATOM 0 HA SER A 12 4.437 3.677 5.837 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.395 4.667 5.572 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.257 5.814 4.566 1.00 0.00 H new ATOM 0 HG SER A 12 2.548 4.820 2.742 1.00 0.00 H new ATOM 164 N LEU A 13 4.413 2.599 2.719 1.00 0.00 N ATOM 165 CA LEU A 13 4.225 1.320 1.994 1.00 0.00 C ATOM 166 C LEU A 13 5.261 0.324 2.492 1.00 0.00 C ATOM 167 O LEU A 13 5.128 -0.872 2.306 1.00 0.00 O ATOM 168 CB LEU A 13 4.253 1.472 0.453 1.00 0.00 C ATOM 169 CG LEU A 13 5.638 1.824 -0.131 1.00 0.00 C ATOM 170 CD1 LEU A 13 6.725 0.855 0.333 1.00 0.00 C ATOM 171 CD2 LEU A 13 5.540 1.719 -1.653 1.00 0.00 C ATOM 0 H LEU A 13 4.784 3.380 2.178 1.00 0.00 H new ATOM 0 HA LEU A 13 3.223 0.949 2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.909 0.541 0.003 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.543 2.247 0.164 1.00 0.00 H new ATOM 0 HG LEU A 13 5.907 2.825 0.206 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.681 1.144 -0.104 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.799 0.885 1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.471 -0.156 0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.505 1.962 -2.097 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.259 0.703 -1.930 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.786 2.417 -2.018 1.00 0.00 H new ATOM 183 N TYR A 14 6.275 0.787 3.176 1.00 0.00 N ATOM 184 CA TYR A 14 7.253 -0.177 3.727 1.00 0.00 C ATOM 185 C TYR A 14 6.419 -1.135 4.560 1.00 0.00 C ATOM 186 O TYR A 14 6.660 -2.326 4.625 1.00 0.00 O ATOM 187 CB TYR A 14 8.277 0.546 4.605 1.00 0.00 C ATOM 188 CG TYR A 14 9.500 -0.322 4.772 1.00 0.00 C ATOM 189 CD1 TYR A 14 10.215 -0.755 3.646 1.00 0.00 C ATOM 190 CD2 TYR A 14 9.921 -0.695 6.055 1.00 0.00 C ATOM 191 CE1 TYR A 14 11.351 -1.560 3.805 1.00 0.00 C ATOM 192 CE2 TYR A 14 11.056 -1.499 6.213 1.00 0.00 C ATOM 193 CZ TYR A 14 11.771 -1.932 5.088 1.00 0.00 C ATOM 194 OH TYR A 14 12.890 -2.724 5.245 1.00 0.00 O ATOM 0 H TYR A 14 6.460 1.771 3.370 1.00 0.00 H new ATOM 0 HA TYR A 14 7.816 -0.690 2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.553 1.498 4.151 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.842 0.771 5.579 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.890 -0.468 2.657 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.370 -0.362 6.922 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.902 -1.893 2.938 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.381 -1.786 7.202 1.00 0.00 H new ATOM 0 HH TYR A 14 13.043 -2.888 6.199 1.00 0.00 H new ATOM 204 N GLN A 15 5.383 -0.595 5.142 1.00 0.00 N ATOM 205 CA GLN A 15 4.439 -1.424 5.930 1.00 0.00 C ATOM 206 C GLN A 15 3.622 -2.241 4.936 1.00 0.00 C ATOM 207 O GLN A 15 3.288 -3.378 5.176 1.00 0.00 O ATOM 208 CB GLN A 15 3.510 -0.517 6.736 1.00 0.00 C ATOM 209 CG GLN A 15 3.908 -0.557 8.211 1.00 0.00 C ATOM 210 CD GLN A 15 5.153 0.305 8.423 1.00 0.00 C ATOM 211 OE1 GLN A 15 5.544 1.052 7.549 1.00 0.00 O ATOM 212 NE2 GLN A 15 5.798 0.235 9.556 1.00 0.00 N ATOM 0 H GLN A 15 5.151 0.398 5.102 1.00 0.00 H new ATOM 0 HA GLN A 15 4.974 -2.074 6.622 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.567 0.505 6.361 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.476 -0.842 6.619 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.089 -0.191 8.830 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.106 -1.584 8.518 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.471 -0.392 10.291 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.629 0.807 9.706 1.00 0.00 H new ATOM 221 N LEU A 16 3.322 -1.650 3.808 1.00 0.00 N ATOM 222 CA LEU A 16 2.546 -2.360 2.740 1.00 0.00 C ATOM 223 C LEU A 16 3.066 -3.783 2.584 1.00 0.00 C ATOM 224 O LEU A 16 2.364 -4.663 2.126 1.00 0.00 O ATOM 225 CB LEU A 16 2.724 -1.638 1.401 1.00 0.00 C ATOM 226 CG LEU A 16 1.368 -1.455 0.720 1.00 0.00 C ATOM 227 CD1 LEU A 16 0.793 -0.095 1.077 1.00 0.00 C ATOM 228 CD2 LEU A 16 1.542 -1.523 -0.794 1.00 0.00 C ATOM 0 H LEU A 16 3.584 -0.692 3.576 1.00 0.00 H new ATOM 0 HA LEU A 16 1.494 -2.372 3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.193 -0.667 1.562 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.390 -2.211 0.755 1.00 0.00 H new ATOM 0 HG LEU A 16 0.696 -2.244 1.057 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.174 0.031 0.589 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.666 -0.026 2.157 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.474 0.687 0.741 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.574 -1.392 -1.278 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.219 -0.733 -1.118 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.957 -2.492 -1.069 1.00 0.00 H new ATOM 240 N GLU A 17 4.292 -4.021 2.954 1.00 0.00 N ATOM 241 CA GLU A 17 4.856 -5.394 2.818 1.00 0.00 C ATOM 242 C GLU A 17 4.165 -6.367 3.796 1.00 0.00 C ATOM 243 O GLU A 17 4.598 -7.489 3.964 1.00 0.00 O ATOM 244 CB GLU A 17 6.358 -5.356 3.110 1.00 0.00 C ATOM 245 CG GLU A 17 6.590 -5.208 4.615 1.00 0.00 C ATOM 246 CD GLU A 17 8.061 -4.878 4.874 1.00 0.00 C ATOM 247 OE1 GLU A 17 8.736 -4.494 3.933 1.00 0.00 O ATOM 248 OE2 GLU A 17 8.487 -5.015 6.009 1.00 0.00 O ATOM 0 H GLU A 17 4.928 -3.326 3.344 1.00 0.00 H new ATOM 0 HA GLU A 17 4.684 -5.744 1.800 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.831 -6.269 2.748 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.820 -4.524 2.578 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.953 -4.420 5.016 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.317 -6.130 5.128 1.00 0.00 H new ATOM 255 N ASN A 18 3.094 -5.957 4.433 1.00 0.00 N ATOM 256 CA ASN A 18 2.382 -6.858 5.378 1.00 0.00 C ATOM 257 C ASN A 18 0.988 -7.140 4.835 1.00 0.00 C ATOM 258 O ASN A 18 0.320 -8.067 5.248 1.00 0.00 O ATOM 259 CB ASN A 18 2.270 -6.184 6.746 1.00 0.00 C ATOM 260 CG ASN A 18 2.624 -7.190 7.842 1.00 0.00 C ATOM 261 OD1 ASN A 18 3.158 -8.246 7.565 1.00 0.00 O ATOM 262 ND2 ASN A 18 2.346 -6.905 9.083 1.00 0.00 N ATOM 0 H ASN A 18 2.684 -5.028 4.334 1.00 0.00 H new ATOM 0 HA ASN A 18 2.935 -7.791 5.484 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.940 -5.325 6.796 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.258 -5.808 6.896 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.577 -7.568 9.823 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.898 -6.018 9.315 1.00 0.00 H new ATOM 269 N TYR A 19 0.551 -6.349 3.902 1.00 0.00 N ATOM 270 CA TYR A 19 -0.792 -6.558 3.310 1.00 0.00 C ATOM 271 C TYR A 19 -0.753 -7.792 2.405 1.00 0.00 C ATOM 272 O TYR A 19 -1.754 -8.200 1.845 1.00 0.00 O ATOM 273 CB TYR A 19 -1.167 -5.312 2.513 1.00 0.00 C ATOM 274 CG TYR A 19 -0.907 -4.079 3.360 1.00 0.00 C ATOM 275 CD1 TYR A 19 -0.706 -4.191 4.749 1.00 0.00 C ATOM 276 CD2 TYR A 19 -0.876 -2.819 2.755 1.00 0.00 C ATOM 277 CE1 TYR A 19 -0.475 -3.044 5.519 1.00 0.00 C ATOM 278 CE2 TYR A 19 -0.648 -1.672 3.526 1.00 0.00 C ATOM 279 CZ TYR A 19 -0.448 -1.784 4.907 1.00 0.00 C ATOM 280 OH TYR A 19 -0.222 -0.654 5.665 1.00 0.00 O ATOM 0 H TYR A 19 1.072 -5.559 3.521 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.538 -6.723 4.087 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.584 -5.265 1.593 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.217 -5.354 2.223 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.730 -5.162 5.221 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.028 -2.730 1.690 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.318 -3.131 6.584 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.626 -0.701 3.055 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.234 0.136 5.086 1.00 0.00 H new ATOM 290 N CYS A 20 0.403 -8.393 2.270 1.00 0.00 N ATOM 291 CA CYS A 20 0.541 -9.601 1.422 1.00 0.00 C ATOM 292 C CYS A 20 0.871 -10.792 2.323 1.00 0.00 C ATOM 293 O CYS A 20 1.907 -10.836 2.954 1.00 0.00 O ATOM 294 CB CYS A 20 1.661 -9.344 0.413 1.00 0.00 C ATOM 295 SG CYS A 20 1.251 -7.845 -0.511 1.00 0.00 S ATOM 0 H CYS A 20 1.265 -8.088 2.721 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.380 -9.821 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.616 -9.226 0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.765 -10.192 -0.264 1.00 0.00 H new ATOM 300 N ASN A 21 -0.026 -11.739 2.408 1.00 0.00 N ATOM 301 CA ASN A 21 0.200 -12.926 3.291 1.00 0.00 C ATOM 302 C ASN A 21 0.067 -12.498 4.755 1.00 0.00 C ATOM 303 O ASN A 21 0.695 -13.124 5.593 1.00 0.00 O ATOM 304 CB ASN A 21 1.598 -13.513 3.067 1.00 0.00 C ATOM 305 CG ASN A 21 1.775 -13.883 1.597 1.00 0.00 C ATOM 306 OD1 ASN A 21 1.134 -13.319 0.733 1.00 0.00 O ATOM 307 ND2 ASN A 21 2.631 -14.813 1.275 1.00 0.00 N ATOM 308 OXT ASN A 21 -0.659 -11.552 5.012 1.00 0.00 O ATOM 0 H ASN A 21 -0.911 -11.743 1.901 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.543 -13.686 3.049 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.358 -12.790 3.363 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.736 -14.395 3.692 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.763 -15.068 0.296 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.168 -15.285 2.002 1.00 0.00 H new ATOM 316 N PHE B 1 10.272 5.346 -2.974 1.00 0.00 N ATOM 317 CA PHE B 1 9.859 4.630 -4.215 1.00 0.00 C ATOM 318 C PHE B 1 9.010 5.559 -5.083 1.00 0.00 C ATOM 319 O PHE B 1 9.171 5.621 -6.285 1.00 0.00 O ATOM 320 CB PHE B 1 9.036 3.396 -3.841 1.00 0.00 C ATOM 321 CG PHE B 1 9.882 2.455 -3.017 1.00 0.00 C ATOM 322 CD1 PHE B 1 9.953 2.615 -1.628 1.00 0.00 C ATOM 323 CD2 PHE B 1 10.596 1.423 -3.642 1.00 0.00 C ATOM 324 CE1 PHE B 1 10.739 1.744 -0.862 1.00 0.00 C ATOM 325 CE2 PHE B 1 11.382 0.551 -2.876 1.00 0.00 C ATOM 326 CZ PHE B 1 11.452 0.712 -1.486 1.00 0.00 C ATOM 0 H1 PHE B 1 10.364 4.664 -2.194 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.186 5.816 -3.132 1.00 0.00 H new ATOM 0 H3 PHE B 1 9.555 6.058 -2.729 1.00 0.00 H new ATOM 0 HA PHE B 1 10.747 4.324 -4.769 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.151 3.693 -3.278 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.686 2.892 -4.742 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.402 3.410 -1.147 1.00 0.00 H new ATOM 0 HD2 PHE B 1 10.540 1.300 -4.714 1.00 0.00 H new ATOM 0 HE1 PHE B 1 10.795 1.868 0.209 1.00 0.00 H new ATOM 0 HE2 PHE B 1 11.933 -0.244 -3.357 1.00 0.00 H new ATOM 0 HZ PHE B 1 12.056 0.040 -0.895 1.00 0.00 H new ATOM 338 N VAL B 2 8.104 6.281 -4.482 1.00 0.00 N ATOM 339 CA VAL B 2 7.242 7.205 -5.273 1.00 0.00 C ATOM 340 C VAL B 2 6.896 8.430 -4.423 1.00 0.00 C ATOM 341 O VAL B 2 7.445 8.634 -3.361 1.00 0.00 O ATOM 342 CB VAL B 2 5.954 6.486 -5.686 1.00 0.00 C ATOM 343 CG1 VAL B 2 6.146 5.851 -7.064 1.00 0.00 C ATOM 344 CG2 VAL B 2 5.620 5.391 -4.667 1.00 0.00 C ATOM 0 H VAL B 2 7.923 6.271 -3.478 1.00 0.00 H new ATOM 0 HA VAL B 2 7.778 7.522 -6.168 1.00 0.00 H new ATOM 0 HB VAL B 2 5.137 7.207 -5.723 1.00 0.00 H new ATOM 0 HG11 VAL B 2 5.230 5.339 -7.359 1.00 0.00 H new ATOM 0 HG12 VAL B 2 6.379 6.627 -7.793 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.966 5.134 -7.023 1.00 0.00 H new ATOM 0 HG21 VAL B 2 4.703 4.883 -4.966 1.00 0.00 H new ATOM 0 HG22 VAL B 2 6.437 4.671 -4.626 1.00 0.00 H new ATOM 0 HG23 VAL B 2 5.482 5.839 -3.683 1.00 0.00 H new ATOM 354 N ASN B 3 5.993 9.248 -4.882 1.00 0.00 N ATOM 355 CA ASN B 3 5.619 10.459 -4.097 1.00 0.00 C ATOM 356 C ASN B 3 4.556 10.093 -3.059 1.00 0.00 C ATOM 357 O ASN B 3 4.296 8.936 -2.800 1.00 0.00 O ATOM 358 CB ASN B 3 5.060 11.525 -5.042 1.00 0.00 C ATOM 359 CG ASN B 3 5.946 12.771 -4.991 1.00 0.00 C ATOM 360 OD1 ASN B 3 5.498 13.835 -4.611 1.00 0.00 O ATOM 361 ND2 ASN B 3 7.195 12.685 -5.361 1.00 0.00 N ATOM 0 H ASN B 3 5.497 9.132 -5.766 1.00 0.00 H new ATOM 0 HA ASN B 3 6.502 10.846 -3.589 1.00 0.00 H new ATOM 0 HB2 ASN B 3 5.018 11.137 -6.060 1.00 0.00 H new ATOM 0 HB3 ASN B 3 4.040 11.780 -4.756 1.00 0.00 H new ATOM 0 HD21 ASN B 3 7.794 13.510 -5.331 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.572 11.793 -5.680 1.00 0.00 H new ATOM 368 N GLN B 4 3.940 11.078 -2.467 1.00 0.00 N ATOM 369 CA GLN B 4 2.887 10.806 -1.447 1.00 0.00 C ATOM 370 C GLN B 4 1.517 10.814 -2.148 1.00 0.00 C ATOM 371 O GLN B 4 1.425 11.096 -3.326 1.00 0.00 O ATOM 372 CB GLN B 4 2.981 11.885 -0.350 1.00 0.00 C ATOM 373 CG GLN B 4 1.598 12.228 0.217 1.00 0.00 C ATOM 374 CD GLN B 4 1.712 13.448 1.134 1.00 0.00 C ATOM 375 OE1 GLN B 4 1.965 13.313 2.315 1.00 0.00 O ATOM 376 NE2 GLN B 4 1.536 14.643 0.638 1.00 0.00 N ATOM 0 H GLN B 4 4.121 12.066 -2.646 1.00 0.00 H new ATOM 0 HA GLN B 4 3.022 9.832 -0.977 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.628 11.534 0.453 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.441 12.784 -0.760 1.00 0.00 H new ATOM 0 HG2 GLN B 4 0.901 12.434 -0.595 1.00 0.00 H new ATOM 0 HG3 GLN B 4 1.199 11.379 0.772 1.00 0.00 H new ATOM 0 HE21 GLN B 4 1.324 14.758 -0.353 1.00 0.00 H new ATOM 0 HE22 GLN B 4 1.611 15.462 1.242 1.00 0.00 H new ATOM 385 N HIS B 5 0.459 10.485 -1.449 1.00 0.00 N ATOM 386 CA HIS B 5 -0.885 10.456 -2.102 1.00 0.00 C ATOM 387 C HIS B 5 -0.911 9.320 -3.126 1.00 0.00 C ATOM 388 O HIS B 5 -0.505 9.486 -4.259 1.00 0.00 O ATOM 389 CB HIS B 5 -1.153 11.787 -2.811 1.00 0.00 C ATOM 390 CG HIS B 5 -2.047 12.646 -1.960 1.00 0.00 C ATOM 391 ND1 HIS B 5 -2.725 12.130 -0.876 1.00 0.00 N ATOM 392 CD2 HIS B 5 -2.370 13.972 -2.050 1.00 0.00 C ATOM 393 CE1 HIS B 5 -3.430 13.140 -0.347 1.00 0.00 C ATOM 394 NE2 HIS B 5 -3.244 14.287 -1.033 1.00 0.00 N ATOM 0 H HIS B 5 0.468 10.237 -0.460 1.00 0.00 H new ATOM 0 HA HIS B 5 -1.654 10.298 -1.346 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -0.212 12.303 -3.003 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -1.621 11.606 -3.779 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -2.000 14.660 -2.796 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -4.067 13.047 0.520 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -3.663 15.197 -0.839 1.00 0.00 H new ATOM 402 N LEU B 6 -1.370 8.160 -2.737 1.00 0.00 N ATOM 403 CA LEU B 6 -1.397 7.014 -3.697 1.00 0.00 C ATOM 404 C LEU B 6 -2.632 6.147 -3.451 1.00 0.00 C ATOM 405 O LEU B 6 -3.420 5.899 -4.350 1.00 0.00 O ATOM 406 CB LEU B 6 -0.143 6.163 -3.489 1.00 0.00 C ATOM 407 CG LEU B 6 1.034 6.777 -4.245 1.00 0.00 C ATOM 408 CD1 LEU B 6 1.589 7.962 -3.454 1.00 0.00 C ATOM 409 CD2 LEU B 6 2.130 5.723 -4.411 1.00 0.00 C ATOM 0 H LEU B 6 -1.725 7.956 -1.803 1.00 0.00 H new ATOM 0 HA LEU B 6 -1.430 7.401 -4.715 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.090 6.098 -2.426 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.321 5.146 -3.839 1.00 0.00 H new ATOM 0 HG LEU B 6 0.699 7.119 -5.224 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.429 8.399 -3.995 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.809 8.712 -3.328 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.926 7.620 -2.475 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.973 6.156 -4.950 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.462 5.386 -3.429 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.737 4.875 -4.972 1.00 0.00 H new ATOM 421 N CYS B 7 -2.764 5.683 -2.238 1.00 0.00 N ATOM 422 CA CYS B 7 -3.909 4.804 -1.825 1.00 0.00 C ATOM 423 C CYS B 7 -4.499 4.040 -3.015 1.00 0.00 C ATOM 424 O CYS B 7 -3.850 3.822 -4.004 1.00 0.00 O ATOM 425 CB CYS B 7 -4.993 5.666 -1.178 1.00 0.00 C ATOM 426 SG CYS B 7 -5.244 5.106 0.523 1.00 0.00 S ATOM 0 H CYS B 7 -2.104 5.882 -1.486 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.534 4.068 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.698 6.715 -1.190 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.923 5.589 -1.742 1.00 0.00 H new ATOM 431 N GLY B 8 -5.734 3.631 -2.904 1.00 0.00 N ATOM 432 CA GLY B 8 -6.414 2.881 -4.004 1.00 0.00 C ATOM 433 C GLY B 8 -5.422 2.151 -4.925 1.00 0.00 C ATOM 434 O GLY B 8 -4.617 1.346 -4.493 1.00 0.00 O ATOM 0 H GLY B 8 -6.314 3.788 -2.080 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.104 2.156 -3.572 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.011 3.575 -4.596 1.00 0.00 H new ATOM 438 N SER B 9 -5.522 2.408 -6.203 1.00 0.00 N ATOM 439 CA SER B 9 -4.660 1.721 -7.208 1.00 0.00 C ATOM 440 C SER B 9 -3.169 2.044 -7.059 1.00 0.00 C ATOM 441 O SER B 9 -2.346 1.343 -7.602 1.00 0.00 O ATOM 442 CB SER B 9 -5.114 2.120 -8.612 1.00 0.00 C ATOM 443 OG SER B 9 -6.359 1.495 -8.896 1.00 0.00 O ATOM 0 H SER B 9 -6.179 3.080 -6.600 1.00 0.00 H new ATOM 0 HA SER B 9 -4.772 0.650 -7.039 1.00 0.00 H new ATOM 0 HB2 SER B 9 -5.213 3.203 -8.681 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.367 1.821 -9.347 1.00 0.00 H new ATOM 0 HG SER B 9 -6.655 1.749 -9.795 1.00 0.00 H new ATOM 449 N ASP B 10 -2.781 3.078 -6.374 1.00 0.00 N ATOM 450 CA ASP B 10 -1.312 3.333 -6.293 1.00 0.00 C ATOM 451 C ASP B 10 -0.683 2.471 -5.188 1.00 0.00 C ATOM 452 O ASP B 10 0.440 2.019 -5.312 1.00 0.00 O ATOM 453 CB ASP B 10 -1.049 4.813 -6.036 1.00 0.00 C ATOM 454 CG ASP B 10 -1.353 5.612 -7.304 1.00 0.00 C ATOM 455 OD1 ASP B 10 -2.490 5.574 -7.746 1.00 0.00 O ATOM 456 OD2 ASP B 10 -0.443 6.245 -7.814 1.00 0.00 O ATOM 0 H ASP B 10 -3.385 3.737 -5.883 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.854 3.061 -7.244 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -1.670 5.166 -5.213 1.00 0.00 H new ATOM 0 HB3 ASP B 10 -0.011 4.963 -5.739 1.00 0.00 H new ATOM 461 N LEU B 11 -1.399 2.207 -4.128 1.00 0.00 N ATOM 462 CA LEU B 11 -0.837 1.343 -3.050 1.00 0.00 C ATOM 463 C LEU B 11 -1.099 -0.100 -3.435 1.00 0.00 C ATOM 464 O LEU B 11 -0.391 -0.996 -3.036 1.00 0.00 O ATOM 465 CB LEU B 11 -1.535 1.635 -1.718 1.00 0.00 C ATOM 466 CG LEU B 11 -0.660 2.551 -0.864 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.778 3.977 -1.386 1.00 0.00 C ATOM 468 CD2 LEU B 11 -1.136 2.505 0.590 1.00 0.00 C ATOM 0 H LEU B 11 -2.345 2.551 -3.962 1.00 0.00 H new ATOM 0 HA LEU B 11 0.230 1.536 -2.936 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.501 2.106 -1.899 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.729 0.703 -1.187 1.00 0.00 H new ATOM 0 HG LEU B 11 0.377 2.220 -0.916 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.156 4.638 -0.782 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.445 4.013 -2.423 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.817 4.301 -1.327 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.511 3.159 1.198 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.172 2.840 0.644 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.064 1.484 0.964 1.00 0.00 H new ATOM 480 N VAL B 12 -2.122 -0.309 -4.216 1.00 0.00 N ATOM 481 CA VAL B 12 -2.484 -1.681 -4.663 1.00 0.00 C ATOM 482 C VAL B 12 -1.542 -2.117 -5.789 1.00 0.00 C ATOM 483 O VAL B 12 -1.049 -3.228 -5.795 1.00 0.00 O ATOM 484 CB VAL B 12 -3.933 -1.660 -5.160 1.00 0.00 C ATOM 485 CG1 VAL B 12 -4.191 -2.835 -6.109 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.872 -1.769 -3.960 1.00 0.00 C ATOM 0 H VAL B 12 -2.733 0.428 -4.569 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.389 -2.388 -3.839 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.111 -0.728 -5.697 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.225 -2.805 -6.453 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.522 -2.764 -6.966 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.010 -3.773 -5.584 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.906 -1.755 -4.305 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.679 -2.702 -3.430 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.702 -0.928 -3.288 1.00 0.00 H new ATOM 496 N GLU B 13 -1.272 -1.256 -6.736 1.00 0.00 N ATOM 497 CA GLU B 13 -0.346 -1.651 -7.832 1.00 0.00 C ATOM 498 C GLU B 13 1.015 -1.892 -7.210 1.00 0.00 C ATOM 499 O GLU B 13 1.614 -2.943 -7.360 1.00 0.00 O ATOM 500 CB GLU B 13 -0.249 -0.536 -8.876 1.00 0.00 C ATOM 501 CG GLU B 13 -0.400 -1.133 -10.277 1.00 0.00 C ATOM 502 CD GLU B 13 -0.637 -0.010 -11.289 1.00 0.00 C ATOM 503 OE1 GLU B 13 -0.745 1.129 -10.866 1.00 0.00 O ATOM 504 OE2 GLU B 13 -0.706 -0.308 -12.470 1.00 0.00 O ATOM 0 H GLU B 13 -1.648 -0.310 -6.796 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.711 -2.549 -8.332 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.025 0.209 -8.701 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.709 -0.024 -8.789 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.496 -1.693 -10.543 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.233 -1.836 -10.296 1.00 0.00 H new ATOM 511 N ALA B 14 1.491 -0.935 -6.478 1.00 0.00 N ATOM 512 CA ALA B 14 2.795 -1.116 -5.806 1.00 0.00 C ATOM 513 C ALA B 14 2.656 -2.298 -4.859 1.00 0.00 C ATOM 514 O ALA B 14 3.586 -3.040 -4.633 1.00 0.00 O ATOM 515 CB ALA B 14 3.160 0.147 -5.023 1.00 0.00 C ATOM 0 H ALA B 14 1.035 -0.037 -6.316 1.00 0.00 H new ATOM 0 HA ALA B 14 3.584 -1.299 -6.535 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.122 0.005 -4.531 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.224 0.993 -5.707 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.394 0.344 -4.273 1.00 0.00 H new ATOM 521 N LEU B 15 1.478 -2.497 -4.334 1.00 0.00 N ATOM 522 CA LEU B 15 1.254 -3.657 -3.426 1.00 0.00 C ATOM 523 C LEU B 15 1.772 -4.905 -4.140 1.00 0.00 C ATOM 524 O LEU B 15 2.403 -5.766 -3.560 1.00 0.00 O ATOM 525 CB LEU B 15 -0.260 -3.828 -3.195 1.00 0.00 C ATOM 526 CG LEU B 15 -0.590 -4.327 -1.777 1.00 0.00 C ATOM 527 CD1 LEU B 15 0.591 -5.065 -1.169 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.947 -3.150 -0.876 1.00 0.00 C ATOM 0 H LEU B 15 0.662 -1.907 -4.494 1.00 0.00 H new ATOM 0 HA LEU B 15 1.761 -3.504 -2.473 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.760 -2.875 -3.366 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.658 -4.532 -3.926 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.436 -5.009 -1.855 1.00 0.00 H new ATOM 0 HD11 LEU B 15 0.330 -5.406 -0.167 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.843 -5.924 -1.791 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.449 -4.395 -1.112 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.179 -3.515 0.125 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.103 -2.462 -0.825 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.815 -2.631 -1.283 1.00 0.00 H new ATOM 540 N TYR B 16 1.490 -4.997 -5.411 1.00 0.00 N ATOM 541 CA TYR B 16 1.934 -6.169 -6.209 1.00 0.00 C ATOM 542 C TYR B 16 3.464 -6.184 -6.272 1.00 0.00 C ATOM 543 O TYR B 16 4.085 -7.224 -6.179 1.00 0.00 O ATOM 544 CB TYR B 16 1.320 -6.056 -7.621 1.00 0.00 C ATOM 545 CG TYR B 16 2.306 -6.476 -8.691 1.00 0.00 C ATOM 546 CD1 TYR B 16 2.876 -7.754 -8.658 1.00 0.00 C ATOM 547 CD2 TYR B 16 2.643 -5.585 -9.720 1.00 0.00 C ATOM 548 CE1 TYR B 16 3.785 -8.143 -9.652 1.00 0.00 C ATOM 549 CE2 TYR B 16 3.550 -5.974 -10.715 1.00 0.00 C ATOM 550 CZ TYR B 16 4.121 -7.254 -10.681 1.00 0.00 C ATOM 551 OH TYR B 16 5.013 -7.638 -11.662 1.00 0.00 O ATOM 0 H TYR B 16 0.963 -4.298 -5.935 1.00 0.00 H new ATOM 0 HA TYR B 16 1.603 -7.101 -5.751 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.428 -6.680 -7.682 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.003 -5.028 -7.800 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.615 -8.441 -7.866 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.204 -4.599 -9.746 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.226 -9.128 -9.624 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.809 -5.288 -11.508 1.00 0.00 H new ATOM 0 HH TYR B 16 5.134 -6.904 -12.299 1.00 0.00 H new ATOM 561 N LEU B 17 4.076 -5.046 -6.437 1.00 0.00 N ATOM 562 CA LEU B 17 5.563 -5.021 -6.512 1.00 0.00 C ATOM 563 C LEU B 17 6.145 -4.588 -5.161 1.00 0.00 C ATOM 564 O LEU B 17 7.306 -4.252 -5.057 1.00 0.00 O ATOM 565 CB LEU B 17 6.002 -4.044 -7.617 1.00 0.00 C ATOM 566 CG LEU B 17 7.478 -4.261 -8.016 1.00 0.00 C ATOM 567 CD1 LEU B 17 8.376 -3.350 -7.178 1.00 0.00 C ATOM 568 CD2 LEU B 17 7.896 -5.721 -7.801 1.00 0.00 C ATOM 0 H LEU B 17 3.617 -4.139 -6.523 1.00 0.00 H new ATOM 0 HA LEU B 17 5.933 -6.019 -6.748 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.365 -4.174 -8.492 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.865 -3.019 -7.272 1.00 0.00 H new ATOM 0 HG LEU B 17 7.585 -4.020 -9.074 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.417 -3.505 -7.461 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.103 -2.309 -7.353 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.249 -3.586 -6.121 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.940 -5.847 -8.090 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.776 -5.983 -6.750 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.270 -6.372 -8.411 1.00 0.00 H new ATOM 580 N VAL B 18 5.357 -4.604 -4.118 1.00 0.00 N ATOM 581 CA VAL B 18 5.895 -4.202 -2.788 1.00 0.00 C ATOM 582 C VAL B 18 6.162 -5.452 -1.960 1.00 0.00 C ATOM 583 O VAL B 18 7.205 -5.604 -1.355 1.00 0.00 O ATOM 584 CB VAL B 18 4.896 -3.282 -2.066 1.00 0.00 C ATOM 585 CG1 VAL B 18 3.842 -4.084 -1.330 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.632 -2.440 -1.040 1.00 0.00 C ATOM 0 H VAL B 18 4.374 -4.875 -4.130 1.00 0.00 H new ATOM 0 HA VAL B 18 6.827 -3.653 -2.922 1.00 0.00 H new ATOM 0 HB VAL B 18 4.418 -2.658 -2.821 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.151 -3.405 -0.830 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.293 -4.702 -2.041 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.323 -4.723 -0.589 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.924 -1.788 -0.529 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.115 -3.093 -0.313 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.387 -1.834 -1.541 1.00 0.00 H new ATOM 596 N CYS B 19 5.228 -6.351 -1.934 1.00 0.00 N ATOM 597 CA CYS B 19 5.430 -7.603 -1.145 1.00 0.00 C ATOM 598 C CYS B 19 5.879 -8.732 -2.068 1.00 0.00 C ATOM 599 O CYS B 19 7.006 -9.184 -2.024 1.00 0.00 O ATOM 600 CB CYS B 19 4.142 -8.069 -0.480 1.00 0.00 C ATOM 601 SG CYS B 19 2.927 -6.754 -0.402 1.00 0.00 S ATOM 0 H CYS B 19 4.334 -6.280 -2.421 1.00 0.00 H new ATOM 0 HA CYS B 19 6.179 -7.377 -0.386 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.731 -8.913 -1.034 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.360 -8.424 0.527 1.00 0.00 H new ATOM 606 N GLY B 20 4.976 -9.216 -2.881 1.00 0.00 N ATOM 607 CA GLY B 20 5.307 -10.348 -3.787 1.00 0.00 C ATOM 608 C GLY B 20 5.343 -11.630 -2.960 1.00 0.00 C ATOM 609 O GLY B 20 5.776 -12.669 -3.415 1.00 0.00 O ATOM 0 H GLY B 20 4.019 -8.871 -2.954 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.564 -10.429 -4.580 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.270 -10.180 -4.268 1.00 0.00 H new ATOM 613 N GLU B 21 4.885 -11.556 -1.741 1.00 0.00 N ATOM 614 CA GLU B 21 4.884 -12.752 -0.869 1.00 0.00 C ATOM 615 C GLU B 21 4.038 -13.849 -1.507 1.00 0.00 C ATOM 616 O GLU B 21 4.483 -14.967 -1.669 1.00 0.00 O ATOM 617 CB GLU B 21 4.302 -12.372 0.494 1.00 0.00 C ATOM 618 CG GLU B 21 4.907 -13.273 1.573 1.00 0.00 C ATOM 619 CD GLU B 21 6.233 -12.675 2.049 1.00 0.00 C ATOM 620 OE1 GLU B 21 6.586 -11.610 1.570 1.00 0.00 O ATOM 621 OE2 GLU B 21 6.874 -13.293 2.885 1.00 0.00 O ATOM 0 H GLU B 21 4.510 -10.710 -1.313 1.00 0.00 H new ATOM 0 HA GLU B 21 5.902 -13.119 -0.742 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.517 -11.326 0.715 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.217 -12.479 0.481 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.217 -13.369 2.411 1.00 0.00 H new ATOM 0 HG3 GLU B 21 5.069 -14.275 1.177 1.00 0.00 H new ATOM 628 N ARG B 22 2.831 -13.527 -1.882 1.00 0.00 N ATOM 629 CA ARG B 22 1.935 -14.545 -2.524 1.00 0.00 C ATOM 630 C ARG B 22 0.501 -14.008 -2.642 1.00 0.00 C ATOM 631 O ARG B 22 -0.449 -14.763 -2.598 1.00 0.00 O ATOM 632 CB ARG B 22 1.893 -15.822 -1.677 1.00 0.00 C ATOM 633 CG ARG B 22 1.260 -16.951 -2.488 1.00 0.00 C ATOM 634 CD ARG B 22 0.575 -17.934 -1.538 1.00 0.00 C ATOM 635 NE ARG B 22 -0.806 -18.207 -2.023 1.00 0.00 N ATOM 636 CZ ARG B 22 -1.046 -19.274 -2.733 1.00 0.00 C ATOM 637 NH1 ARG B 22 -0.068 -19.884 -3.343 1.00 0.00 N ATOM 638 NH2 ARG B 22 -2.264 -19.731 -2.831 1.00 0.00 N ATOM 0 H ARG B 22 2.420 -12.600 -1.773 1.00 0.00 H new ATOM 0 HA ARG B 22 2.334 -14.759 -3.515 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.901 -16.101 -1.371 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.320 -15.648 -0.766 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.535 -16.545 -3.194 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.022 -17.465 -3.074 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.144 -18.862 -1.485 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.544 -17.521 -0.530 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.563 -17.561 -1.800 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.884 -19.526 -3.265 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.255 -20.719 -3.899 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -3.028 -19.254 -2.352 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.452 -20.566 -3.386 1.00 0.00 H new ATOM 652 N GLY B 23 0.323 -12.724 -2.791 1.00 0.00 N ATOM 653 CA GLY B 23 -1.065 -12.183 -2.910 1.00 0.00 C ATOM 654 C GLY B 23 -1.381 -11.299 -1.702 1.00 0.00 C ATOM 655 O GLY B 23 -0.715 -11.359 -0.687 1.00 0.00 O ATOM 0 H GLY B 23 1.069 -12.030 -2.835 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.163 -11.606 -3.830 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.781 -13.003 -2.970 1.00 0.00 H new ATOM 659 N PHE B 24 -2.387 -10.470 -1.804 1.00 0.00 N ATOM 660 CA PHE B 24 -2.733 -9.575 -0.660 1.00 0.00 C ATOM 661 C PHE B 24 -4.206 -9.171 -0.729 1.00 0.00 C ATOM 662 O PHE B 24 -4.975 -9.699 -1.507 1.00 0.00 O ATOM 663 CB PHE B 24 -1.883 -8.304 -0.720 1.00 0.00 C ATOM 664 CG PHE B 24 -1.448 -8.027 -2.145 1.00 0.00 C ATOM 665 CD1 PHE B 24 -0.431 -8.790 -2.740 1.00 0.00 C ATOM 666 CD2 PHE B 24 -2.071 -7.006 -2.874 1.00 0.00 C ATOM 667 CE1 PHE B 24 -0.040 -8.528 -4.060 1.00 0.00 C ATOM 668 CE2 PHE B 24 -1.681 -6.747 -4.195 1.00 0.00 C ATOM 669 CZ PHE B 24 -0.666 -7.508 -4.788 1.00 0.00 C ATOM 0 H PHE B 24 -2.982 -10.374 -2.627 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.541 -10.115 0.267 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.454 -7.458 -0.336 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.007 -8.414 -0.080 1.00 0.00 H new ATOM 0 HD1 PHE B 24 0.050 -9.579 -2.181 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.853 -6.417 -2.417 1.00 0.00 H new ATOM 0 HE1 PHE B 24 0.745 -9.113 -4.516 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.163 -5.960 -4.756 1.00 0.00 H new ATOM 0 HZ PHE B 24 -0.366 -7.309 -5.806 1.00 0.00 H new ATOM 679 N PHE B 25 -4.597 -8.222 0.081 1.00 0.00 N ATOM 680 CA PHE B 25 -6.015 -7.764 0.068 1.00 0.00 C ATOM 681 C PHE B 25 -6.082 -6.287 0.480 1.00 0.00 C ATOM 682 O PHE B 25 -6.598 -5.950 1.527 1.00 0.00 O ATOM 683 CB PHE B 25 -6.835 -8.607 1.048 1.00 0.00 C ATOM 684 CG PHE B 25 -8.295 -8.233 0.933 1.00 0.00 C ATOM 685 CD1 PHE B 25 -8.988 -8.476 -0.260 1.00 0.00 C ATOM 686 CD2 PHE B 25 -8.955 -7.642 2.019 1.00 0.00 C ATOM 687 CE1 PHE B 25 -10.341 -8.127 -0.368 1.00 0.00 C ATOM 688 CE2 PHE B 25 -10.307 -7.292 1.911 1.00 0.00 C ATOM 689 CZ PHE B 25 -11.000 -7.534 0.718 1.00 0.00 C ATOM 0 H PHE B 25 -3.994 -7.745 0.751 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.423 -7.878 -0.936 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.702 -9.667 0.833 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.485 -8.442 2.067 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.480 -8.932 -1.096 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.421 -7.456 2.939 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.876 -8.315 -1.287 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.815 -6.836 2.748 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.042 -7.264 0.635 1.00 0.00 H new ATOM 699 N TYR B 26 -5.569 -5.405 -0.336 1.00 0.00 N ATOM 700 CA TYR B 26 -5.609 -3.953 0.011 1.00 0.00 C ATOM 701 C TYR B 26 -6.997 -3.602 0.554 1.00 0.00 C ATOM 702 O TYR B 26 -7.997 -4.129 0.110 1.00 0.00 O ATOM 703 CB TYR B 26 -5.324 -3.123 -1.245 1.00 0.00 C ATOM 704 CG TYR B 26 -5.291 -1.654 -0.892 1.00 0.00 C ATOM 705 CD1 TYR B 26 -4.482 -1.201 0.160 1.00 0.00 C ATOM 706 CD2 TYR B 26 -6.070 -0.741 -1.618 1.00 0.00 C ATOM 707 CE1 TYR B 26 -4.453 0.160 0.484 1.00 0.00 C ATOM 708 CE2 TYR B 26 -6.040 0.620 -1.292 1.00 0.00 C ATOM 709 CZ TYR B 26 -5.231 1.070 -0.241 1.00 0.00 C ATOM 710 OH TYR B 26 -5.202 2.409 0.079 1.00 0.00 O ATOM 0 H TYR B 26 -5.124 -5.626 -1.227 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.856 -3.734 0.768 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.371 -3.423 -1.682 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.091 -3.309 -1.996 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.881 -1.902 0.720 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.693 -1.088 -2.429 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.830 0.509 1.294 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.640 1.323 -1.851 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.025 2.838 -0.236 1.00 0.00 H new ATOM 720 N THR B 27 -7.069 -2.720 1.516 1.00 0.00 N ATOM 721 CA THR B 27 -8.397 -2.348 2.086 1.00 0.00 C ATOM 722 C THR B 27 -8.859 -1.013 1.498 1.00 0.00 C ATOM 723 O THR B 27 -8.066 -0.136 1.219 1.00 0.00 O ATOM 724 CB THR B 27 -8.285 -2.222 3.607 1.00 0.00 C ATOM 725 OG1 THR B 27 -7.274 -1.278 3.930 1.00 0.00 O ATOM 726 CG2 THR B 27 -7.931 -3.583 4.209 1.00 0.00 C ATOM 0 H THR B 27 -6.268 -2.243 1.930 1.00 0.00 H new ATOM 0 HA THR B 27 -9.123 -3.122 1.836 1.00 0.00 H new ATOM 0 HB THR B 27 -9.238 -1.885 4.015 1.00 0.00 H new ATOM 0 HG1 THR B 27 -7.203 -1.195 4.904 1.00 0.00 H new ATOM 0 HG21 THR B 27 -7.851 -3.492 5.292 1.00 0.00 H new ATOM 0 HG22 THR B 27 -8.710 -4.304 3.962 1.00 0.00 H new ATOM 0 HG23 THR B 27 -6.979 -3.924 3.803 1.00 0.00 H new ATOM 734 N LYS B 28 -10.141 -0.853 1.314 1.00 0.00 N ATOM 735 CA LYS B 28 -10.667 0.421 0.750 1.00 0.00 C ATOM 736 C LYS B 28 -12.145 0.243 0.386 1.00 0.00 C ATOM 737 O LYS B 28 -12.985 0.997 0.838 1.00 0.00 O ATOM 738 CB LYS B 28 -9.871 0.806 -0.499 1.00 0.00 C ATOM 739 CG LYS B 28 -9.342 2.232 -0.345 1.00 0.00 C ATOM 740 CD LYS B 28 -9.816 3.083 -1.524 1.00 0.00 C ATOM 741 CE LYS B 28 -9.287 4.510 -1.367 1.00 0.00 C ATOM 742 NZ LYS B 28 -9.407 5.233 -2.665 1.00 0.00 N ATOM 0 H LYS B 28 -10.850 -1.554 1.531 1.00 0.00 H new ATOM 0 HA LYS B 28 -10.567 1.213 1.492 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -9.042 0.113 -0.644 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -10.504 0.735 -1.383 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -9.694 2.662 0.592 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -8.253 2.224 -0.303 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -9.463 2.654 -2.462 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -10.905 3.090 -1.567 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -9.849 5.034 -0.594 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -8.246 4.489 -1.045 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -9.047 6.203 -2.557 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -8.852 4.737 -3.391 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -10.406 5.265 -2.954 1.00 0.00 H new