USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 377 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: B 29 LYS NZ :NH3+ 176:sc= 1.52 (180deg=0.944) USER MOD Set 1.2: B 30 THR OG1 : rot 180:sc= 0.614 USER MOD Set 2.1: A 12 SER OG : rot 177:sc= 0 USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -172:sc= 1.06 (180deg=1.02) USER MOD Single : A 5 GLN : amide:sc= 0.336 X(o=0.34,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc=0.000375 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.23) USER MOD Single : A 18 ASN : amide:sc= 0.608 K(o=0.61,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.351 K(o=0.35,f=-0.89) USER MOD Single : B 1 PHE N :NH3+ -159:sc= 0.0513 (180deg=-0.154) USER MOD Single : B 3 ASN : amide:sc= -0.0357 K(o=-0.036,f=-0.67) USER MOD Single : B 4 GLN : amide:sc= 0.85 K(o=0.85,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.035 K(o=-0.035,f=-2.6!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.28 X(o=-1.3,f=-1.4) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 49:sc= 0.00641 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.057 2.102 0.319 1.00 0.00 N ATOM 2 CA GLY A 1 -9.829 1.294 0.498 1.00 0.00 C ATOM 3 C GLY A 1 -8.697 1.788 -0.390 1.00 0.00 C ATOM 4 O GLY A 1 -8.940 2.278 -1.491 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.761 1.826 1.033 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.828 3.110 0.430 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.445 1.938 -0.632 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.517 1.333 1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.043 0.250 0.268 1.00 0.00 H new ATOM 10 N ILE A 2 -7.440 1.648 0.055 1.00 0.00 N ATOM 11 CA ILE A 2 -6.240 2.255 -0.581 1.00 0.00 C ATOM 12 C ILE A 2 -6.052 1.899 -2.067 1.00 0.00 C ATOM 13 O ILE A 2 -5.619 2.738 -2.858 1.00 0.00 O ATOM 14 CB ILE A 2 -4.989 1.916 0.267 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.792 2.793 -0.158 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.640 0.414 0.238 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.598 2.658 0.788 1.00 0.00 C ATOM 0 H ILE A 2 -7.214 1.099 0.885 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.395 3.334 -0.593 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.228 2.146 1.305 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.484 2.517 -1.167 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.106 3.836 -0.194 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.755 0.234 0.849 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.477 -0.162 0.633 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.441 0.107 -0.789 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.785 3.296 0.441 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.894 2.960 1.793 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.263 1.621 0.805 1.00 0.00 H new ATOM 29 N VAL A 3 -6.455 0.691 -2.465 1.00 0.00 N ATOM 30 CA VAL A 3 -6.420 0.202 -3.858 1.00 0.00 C ATOM 31 C VAL A 3 -7.233 1.083 -4.825 1.00 0.00 C ATOM 32 O VAL A 3 -6.895 1.171 -6.003 1.00 0.00 O ATOM 33 CB VAL A 3 -6.883 -1.275 -3.914 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.397 -1.454 -3.698 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.446 -1.976 -5.207 1.00 0.00 C ATOM 0 H VAL A 3 -6.827 0.000 -1.813 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.386 0.263 -4.198 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.380 -1.754 -3.074 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.649 -2.513 -3.750 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.674 -1.063 -2.719 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.941 -0.913 -4.472 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.795 -3.009 -5.197 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.873 -1.457 -6.065 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.358 -1.961 -5.279 1.00 0.00 H new ATOM 45 N GLU A 4 -8.266 1.781 -4.334 1.00 0.00 N ATOM 46 CA GLU A 4 -9.096 2.693 -5.132 1.00 0.00 C ATOM 47 C GLU A 4 -8.380 4.024 -5.444 1.00 0.00 C ATOM 48 O GLU A 4 -8.829 4.772 -6.316 1.00 0.00 O ATOM 49 CB GLU A 4 -10.425 2.968 -4.404 1.00 0.00 C ATOM 50 CG GLU A 4 -11.251 1.698 -4.158 1.00 0.00 C ATOM 51 CD GLU A 4 -12.532 2.021 -3.381 1.00 0.00 C ATOM 52 OE1 GLU A 4 -12.493 2.010 -2.127 1.00 0.00 O ATOM 53 OE2 GLU A 4 -13.585 2.282 -4.012 1.00 0.00 O1- ATOM 0 H GLU A 4 -8.553 1.727 -3.357 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.291 2.201 -6.085 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.216 3.449 -3.448 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -11.016 3.670 -4.992 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.506 1.235 -5.111 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.656 0.974 -3.601 1.00 0.00 H new ATOM 60 N GLN A 5 -7.271 4.322 -4.756 1.00 0.00 N ATOM 61 CA GLN A 5 -6.417 5.479 -5.022 1.00 0.00 C ATOM 62 C GLN A 5 -5.224 5.069 -5.894 1.00 0.00 C ATOM 63 O GLN A 5 -5.097 5.542 -7.023 1.00 0.00 O ATOM 64 CB GLN A 5 -5.971 6.095 -3.681 1.00 0.00 C ATOM 65 CG GLN A 5 -5.111 7.356 -3.862 1.00 0.00 C ATOM 66 CD GLN A 5 -4.664 7.932 -2.517 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.230 8.887 -1.996 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.649 7.370 -1.891 1.00 0.00 N ATOM 0 H GLN A 5 -6.937 3.749 -3.981 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.972 6.236 -5.577 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.852 6.343 -3.090 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.406 5.354 -3.116 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.235 7.116 -4.465 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.678 8.108 -4.410 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.168 6.575 -2.311 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.345 7.730 -0.986 1.00 0.00 H new ATOM 77 N CYS A 6 -4.329 4.215 -5.381 1.00 0.00 N ATOM 78 CA CYS A 6 -2.985 4.055 -5.959 1.00 0.00 C ATOM 79 C CYS A 6 -2.897 3.134 -7.186 1.00 0.00 C ATOM 80 O CYS A 6 -1.859 3.108 -7.849 1.00 0.00 O ATOM 81 CB CYS A 6 -2.000 3.641 -4.869 1.00 0.00 C ATOM 82 SG CYS A 6 -1.803 4.914 -3.590 1.00 0.00 S ATOM 0 H CYS A 6 -4.509 3.625 -4.569 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.714 5.034 -6.355 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.343 2.716 -4.406 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.030 3.431 -5.321 1.00 0.00 H new ATOM 87 N CYS A 7 -3.981 2.443 -7.549 1.00 0.00 N ATOM 88 CA CYS A 7 -4.133 1.766 -8.844 1.00 0.00 C ATOM 89 C CYS A 7 -4.945 2.643 -9.837 1.00 0.00 C ATOM 90 O CYS A 7 -6.175 2.550 -9.871 1.00 0.00 O ATOM 91 CB CYS A 7 -4.860 0.428 -8.630 1.00 0.00 C ATOM 92 SG CYS A 7 -4.048 -0.905 -7.730 1.00 0.00 S ATOM 0 H CYS A 7 -4.793 2.335 -6.942 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.143 1.594 -9.267 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.794 0.646 -8.113 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.123 0.041 -9.614 1.00 0.00 H new ATOM 97 N THR A 8 -4.345 3.499 -10.675 1.00 0.00 N ATOM 98 CA THR A 8 -2.937 3.928 -10.757 1.00 0.00 C ATOM 99 C THR A 8 -2.820 5.396 -10.335 1.00 0.00 C ATOM 100 O THR A 8 -3.376 6.289 -10.970 1.00 0.00 O ATOM 101 CB THR A 8 -2.368 3.716 -12.170 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.307 4.093 -13.159 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.016 2.242 -12.384 1.00 0.00 C ATOM 0 H THR A 8 -4.897 3.963 -11.397 1.00 0.00 H new ATOM 0 HA THR A 8 -2.347 3.314 -10.076 1.00 0.00 H new ATOM 0 HB THR A 8 -1.476 4.336 -12.259 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.921 3.950 -14.048 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.614 2.106 -13.388 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.270 1.936 -11.650 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.912 1.633 -12.266 1.00 0.00 H new ATOM 111 N SER A 9 -2.079 5.642 -9.259 1.00 0.00 N ATOM 112 CA SER A 9 -1.735 6.968 -8.718 1.00 0.00 C ATOM 113 C SER A 9 -0.617 6.830 -7.669 1.00 0.00 C ATOM 114 O SER A 9 -0.403 5.741 -7.133 1.00 0.00 O ATOM 115 CB SER A 9 -2.951 7.678 -8.103 1.00 0.00 C ATOM 116 OG SER A 9 -2.676 9.064 -7.938 1.00 0.00 O ATOM 0 H SER A 9 -1.677 4.886 -8.705 1.00 0.00 H new ATOM 0 HA SER A 9 -1.388 7.582 -9.549 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.822 7.546 -8.745 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.194 7.230 -7.139 1.00 0.00 H new ATOM 0 HG SER A 9 -3.457 9.508 -7.547 1.00 0.00 H new ATOM 122 N ILE A 10 0.110 7.908 -7.356 1.00 0.00 N ATOM 123 CA ILE A 10 1.285 7.839 -6.472 1.00 0.00 C ATOM 124 C ILE A 10 0.890 7.455 -5.036 1.00 0.00 C ATOM 125 O ILE A 10 0.164 8.187 -4.358 1.00 0.00 O ATOM 126 CB ILE A 10 2.106 9.152 -6.498 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.588 9.556 -7.911 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.308 9.056 -5.535 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.582 8.585 -8.561 1.00 0.00 C ATOM 0 H ILE A 10 -0.094 8.845 -7.703 1.00 0.00 H new ATOM 0 HA ILE A 10 1.928 7.049 -6.860 1.00 0.00 H new ATOM 0 HB ILE A 10 1.427 9.938 -6.168 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.718 9.651 -8.561 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.051 10.541 -7.852 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.874 9.987 -5.566 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.949 8.883 -4.521 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.952 8.230 -5.838 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.860 8.955 -9.548 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.473 8.506 -7.939 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.120 7.603 -8.659 1.00 0.00 H new ATOM 141 N CYS A 11 1.445 6.341 -4.555 1.00 0.00 N ATOM 142 CA CYS A 11 1.540 6.001 -3.130 1.00 0.00 C ATOM 143 C CYS A 11 2.962 6.320 -2.627 1.00 0.00 C ATOM 144 O CYS A 11 3.945 6.021 -3.309 1.00 0.00 O ATOM 145 CB CYS A 11 1.188 4.515 -2.931 1.00 0.00 C ATOM 146 SG CYS A 11 -0.463 4.151 -2.263 1.00 0.00 S ATOM 0 H CYS A 11 1.853 5.629 -5.161 1.00 0.00 H new ATOM 0 HA CYS A 11 0.832 6.593 -2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.285 4.010 -3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.930 4.076 -2.264 1.00 0.00 H new ATOM 151 N SER A 12 3.082 6.902 -1.431 1.00 0.00 N ATOM 152 CA SER A 12 4.361 7.359 -0.853 1.00 0.00 C ATOM 153 C SER A 12 4.442 7.065 0.647 1.00 0.00 C ATOM 154 O SER A 12 3.418 7.068 1.329 1.00 0.00 O ATOM 155 CB SER A 12 4.531 8.877 -1.008 1.00 0.00 C ATOM 156 OG SER A 12 4.408 9.314 -2.352 1.00 0.00 O ATOM 0 H SER A 12 2.282 7.075 -0.822 1.00 0.00 H new ATOM 0 HA SER A 12 5.139 6.820 -1.393 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.785 9.385 -0.397 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.509 9.169 -0.625 1.00 0.00 H new ATOM 0 HG SER A 12 4.469 10.292 -2.385 1.00 0.00 H new ATOM 162 N LEU A 13 5.652 6.865 1.181 1.00 0.00 N ATOM 163 CA LEU A 13 5.905 6.402 2.557 1.00 0.00 C ATOM 164 C LEU A 13 5.134 7.145 3.659 1.00 0.00 C ATOM 165 O LEU A 13 4.535 6.517 4.528 1.00 0.00 O ATOM 166 CB LEU A 13 7.427 6.389 2.790 1.00 0.00 C ATOM 167 CG LEU A 13 8.160 7.752 2.728 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.432 8.320 4.130 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.499 7.608 1.989 1.00 0.00 C ATOM 0 H LEU A 13 6.511 7.025 0.654 1.00 0.00 H new ATOM 0 HA LEU A 13 5.502 5.393 2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.616 5.947 3.768 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.877 5.728 2.049 1.00 0.00 H new ATOM 0 HG LEU A 13 7.505 8.439 2.192 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.947 9.276 4.041 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.487 8.464 4.654 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.055 7.623 4.691 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.001 8.575 1.954 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.129 6.890 2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.318 7.257 0.973 1.00 0.00 H new ATOM 181 N TYR A 14 5.087 8.474 3.604 1.00 0.00 N ATOM 182 CA TYR A 14 4.422 9.304 4.617 1.00 0.00 C ATOM 183 C TYR A 14 2.885 9.225 4.563 1.00 0.00 C ATOM 184 O TYR A 14 2.215 9.462 5.569 1.00 0.00 O ATOM 185 CB TYR A 14 4.904 10.754 4.449 1.00 0.00 C ATOM 186 CG TYR A 14 4.890 11.262 3.017 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.687 11.712 2.444 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.061 11.211 2.237 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.640 12.072 1.083 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.030 11.593 0.882 1.00 0.00 C ATOM 191 CZ TYR A 14 4.815 12.023 0.300 1.00 0.00 C ATOM 192 OH TYR A 14 4.769 12.378 -1.015 1.00 0.00 O ATOM 0 H TYR A 14 5.512 9.014 2.850 1.00 0.00 H new ATOM 0 HA TYR A 14 4.695 8.919 5.600 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.276 11.405 5.058 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.919 10.834 4.839 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.796 11.782 3.050 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.988 10.877 2.680 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.707 12.385 0.639 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.932 11.558 0.289 1.00 0.00 H new ATOM 0 HH TYR A 14 5.662 12.289 -1.409 1.00 0.00 H new ATOM 202 N GLN A 15 2.323 8.862 3.406 1.00 0.00 N ATOM 203 CA GLN A 15 0.898 8.570 3.234 1.00 0.00 C ATOM 204 C GLN A 15 0.613 7.109 3.603 1.00 0.00 C ATOM 205 O GLN A 15 -0.312 6.854 4.368 1.00 0.00 O ATOM 206 CB GLN A 15 0.483 8.890 1.784 1.00 0.00 C ATOM 207 CG GLN A 15 0.217 10.381 1.528 1.00 0.00 C ATOM 208 CD GLN A 15 -0.984 10.921 2.309 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.856 11.458 3.403 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.193 10.783 1.803 1.00 0.00 N ATOM 0 H GLN A 15 2.859 8.761 2.544 1.00 0.00 H new ATOM 0 HA GLN A 15 0.305 9.195 3.901 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.268 8.550 1.108 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.416 8.323 1.540 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.105 10.953 1.797 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.049 10.536 0.462 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.318 10.338 0.894 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.004 11.121 2.321 1.00 0.00 H new ATOM 219 N LEU A 16 1.440 6.162 3.143 1.00 0.00 N ATOM 220 CA LEU A 16 1.358 4.726 3.434 1.00 0.00 C ATOM 221 C LEU A 16 1.404 4.409 4.938 1.00 0.00 C ATOM 222 O LEU A 16 0.801 3.431 5.382 1.00 0.00 O ATOM 223 CB LEU A 16 2.534 4.038 2.721 1.00 0.00 C ATOM 224 CG LEU A 16 2.407 3.911 1.190 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.737 3.411 0.610 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.317 2.913 0.807 1.00 0.00 C ATOM 0 H LEU A 16 2.222 6.388 2.528 1.00 0.00 H new ATOM 0 HA LEU A 16 0.396 4.358 3.077 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.445 4.592 2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.655 3.039 3.141 1.00 0.00 H new ATOM 0 HG LEU A 16 2.150 4.892 0.791 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.650 3.320 -0.473 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.529 4.120 0.853 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.977 2.438 1.038 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.251 2.845 -0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.560 1.933 1.218 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.360 3.247 1.208 1.00 0.00 H new ATOM 238 N GLU A 17 2.080 5.240 5.732 1.00 0.00 N ATOM 239 CA GLU A 17 2.144 5.084 7.186 1.00 0.00 C ATOM 240 C GLU A 17 0.763 5.194 7.864 1.00 0.00 C ATOM 241 O GLU A 17 0.532 4.585 8.908 1.00 0.00 O ATOM 242 CB GLU A 17 3.117 6.125 7.759 1.00 0.00 C ATOM 243 CG GLU A 17 3.635 5.701 9.135 1.00 0.00 C ATOM 244 CD GLU A 17 4.623 6.733 9.700 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.174 7.739 10.300 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 5.854 6.541 9.561 1.00 0.00 O ATOM 0 H GLU A 17 2.601 6.044 5.383 1.00 0.00 H new ATOM 0 HA GLU A 17 2.504 4.077 7.399 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.956 6.256 7.076 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.616 7.090 7.838 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.797 5.583 9.821 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.124 4.730 9.059 1.00 0.00 H new ATOM 253 N ASN A 18 -0.190 5.913 7.261 1.00 0.00 N ATOM 254 CA ASN A 18 -1.553 6.064 7.794 1.00 0.00 C ATOM 255 C ASN A 18 -2.361 4.751 7.813 1.00 0.00 C ATOM 256 O ASN A 18 -3.358 4.653 8.531 1.00 0.00 O ATOM 257 CB ASN A 18 -2.310 7.133 6.991 1.00 0.00 C ATOM 258 CG ASN A 18 -1.733 8.526 7.200 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.067 9.229 8.148 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.841 8.951 6.329 1.00 0.00 N ATOM 0 H ASN A 18 -0.039 6.411 6.384 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.445 6.372 8.834 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.274 6.882 5.931 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.360 7.129 7.284 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.420 9.874 6.439 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.571 8.357 5.545 1.00 0.00 H new ATOM 267 N TYR A 19 -1.935 3.736 7.051 1.00 0.00 N ATOM 268 CA TYR A 19 -2.570 2.414 6.976 1.00 0.00 C ATOM 269 C TYR A 19 -1.776 1.343 7.761 1.00 0.00 C ATOM 270 O TYR A 19 -2.127 0.160 7.749 1.00 0.00 O ATOM 271 CB TYR A 19 -2.753 2.031 5.499 1.00 0.00 C ATOM 272 CG TYR A 19 -3.276 3.140 4.599 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.364 4.050 4.035 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.649 3.269 4.310 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.794 5.080 3.185 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.097 4.307 3.467 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.171 5.214 2.898 1.00 0.00 C ATOM 278 OH TYR A 19 -4.611 6.203 2.071 1.00 0.00 O ATOM 0 H TYR A 19 -1.114 3.814 6.451 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.549 2.463 7.453 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.794 1.690 5.108 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.439 1.186 5.442 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.312 3.954 4.261 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.358 2.573 4.734 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.079 5.765 2.754 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.151 4.410 3.255 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.585 6.147 1.984 1.00 0.00 H new ATOM 288 N CYS A 20 -0.700 1.748 8.448 1.00 0.00 N ATOM 289 CA CYS A 20 0.109 0.894 9.325 1.00 0.00 C ATOM 290 C CYS A 20 -0.693 0.465 10.570 1.00 0.00 C ATOM 291 O CYS A 20 -1.382 1.291 11.177 1.00 0.00 O ATOM 292 CB CYS A 20 1.385 1.661 9.700 1.00 0.00 C ATOM 293 SG CYS A 20 2.620 0.799 10.711 1.00 0.00 S ATOM 0 H CYS A 20 -0.359 2.708 8.407 1.00 0.00 H new ATOM 0 HA CYS A 20 0.384 -0.024 8.806 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.870 1.978 8.776 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.089 2.566 10.231 1.00 0.00 H new ATOM 298 N ASN A 21 -0.612 -0.807 10.972 1.00 0.00 N ATOM 299 CA ASN A 21 -1.315 -1.321 12.160 1.00 0.00 C ATOM 300 C ASN A 21 -0.866 -0.598 13.446 1.00 0.00 C ATOM 301 O ASN A 21 0.303 -0.672 13.850 1.00 0.00 O ATOM 302 CB ASN A 21 -1.113 -2.843 12.300 1.00 0.00 C ATOM 303 CG ASN A 21 -1.908 -3.693 11.310 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.875 -3.260 10.692 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.533 -4.950 11.156 1.00 0.00 N ATOM 0 H ASN A 21 -0.058 -1.512 10.486 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.377 -1.121 12.020 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.053 -3.066 12.179 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.387 -3.139 13.312 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.048 -5.562 10.523 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.729 -5.309 11.670 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 11.322 0.780 -2.443 1.00 0.00 N ATOM 314 CA PHE B 1 10.244 0.535 -3.406 1.00 0.00 C ATOM 315 C PHE B 1 9.837 1.797 -4.196 1.00 0.00 C ATOM 316 O PHE B 1 9.154 1.679 -5.211 1.00 0.00 O ATOM 317 CB PHE B 1 9.051 -0.095 -2.672 1.00 0.00 C ATOM 318 CG PHE B 1 8.389 0.828 -1.673 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.475 1.793 -2.124 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.711 0.755 -0.308 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.881 2.688 -1.219 1.00 0.00 C ATOM 322 CE2 PHE B 1 8.102 1.634 0.605 1.00 0.00 C ATOM 323 CZ PHE B 1 7.185 2.599 0.150 1.00 0.00 C ATOM 0 H1 PHE B 1 11.790 -0.119 -2.209 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.016 1.434 -2.858 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.926 1.199 -1.578 1.00 0.00 H new ATOM 0 HA PHE B 1 10.613 -0.160 -4.160 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.310 -0.410 -3.407 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.389 -0.993 -2.154 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.227 1.848 -3.174 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.426 0.024 0.040 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.193 3.441 -1.574 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.338 1.568 1.657 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.715 3.271 0.853 1.00 0.00 H new ATOM 333 N VAL B 2 10.258 2.974 -3.718 1.00 0.00 N ATOM 334 CA VAL B 2 10.076 4.345 -4.251 1.00 0.00 C ATOM 335 C VAL B 2 8.619 4.821 -4.414 1.00 0.00 C ATOM 336 O VAL B 2 7.686 4.040 -4.592 1.00 0.00 O ATOM 337 CB VAL B 2 10.916 4.655 -5.522 1.00 0.00 C ATOM 338 CG1 VAL B 2 12.413 4.408 -5.272 1.00 0.00 C ATOM 339 CG2 VAL B 2 10.486 3.952 -6.816 1.00 0.00 C ATOM 0 H VAL B 2 10.795 3.000 -2.851 1.00 0.00 H new ATOM 0 HA VAL B 2 10.483 4.946 -3.438 1.00 0.00 H new ATOM 0 HB VAL B 2 10.718 5.712 -5.699 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.975 4.633 -6.178 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.758 5.051 -4.462 1.00 0.00 H new ATOM 0 HG13 VAL B 2 12.569 3.365 -4.998 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.148 4.249 -7.629 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.542 2.872 -6.679 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.462 4.234 -7.060 1.00 0.00 H new ATOM 349 N ASN B 3 8.427 6.144 -4.377 1.00 0.00 N ATOM 350 CA ASN B 3 7.136 6.805 -4.614 1.00 0.00 C ATOM 351 C ASN B 3 6.728 6.651 -6.089 1.00 0.00 C ATOM 352 O ASN B 3 7.362 7.228 -6.979 1.00 0.00 O ATOM 353 CB ASN B 3 7.232 8.281 -4.188 1.00 0.00 C ATOM 354 CG ASN B 3 7.604 8.495 -2.717 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.471 7.626 -1.860 1.00 0.00 O ATOM 356 ND2 ASN B 3 8.105 9.670 -2.379 1.00 0.00 N ATOM 0 H ASN B 3 9.181 6.801 -4.177 1.00 0.00 H new ATOM 0 HA ASN B 3 6.358 6.334 -4.014 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.973 8.779 -4.813 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.275 8.765 -4.382 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.378 9.849 -1.413 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.219 10.398 -3.084 1.00 0.00 H new ATOM 363 N GLN B 4 5.683 5.863 -6.356 1.00 0.00 N ATOM 364 CA GLN B 4 5.227 5.503 -7.705 1.00 0.00 C ATOM 365 C GLN B 4 3.782 4.978 -7.687 1.00 0.00 C ATOM 366 O GLN B 4 3.137 4.940 -6.638 1.00 0.00 O ATOM 367 CB GLN B 4 6.219 4.536 -8.392 1.00 0.00 C ATOM 368 CG GLN B 4 6.240 3.102 -7.836 1.00 0.00 C ATOM 369 CD GLN B 4 7.261 2.237 -8.580 1.00 0.00 C ATOM 370 OE1 GLN B 4 7.164 2.006 -9.780 1.00 0.00 O ATOM 371 NE2 GLN B 4 8.292 1.752 -7.922 1.00 0.00 N ATOM 0 H GLN B 4 5.114 5.445 -5.620 1.00 0.00 H new ATOM 0 HA GLN B 4 5.212 6.407 -8.314 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.979 4.491 -9.454 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.222 4.954 -8.309 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.483 3.124 -6.774 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.248 2.659 -7.927 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.391 1.933 -6.923 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.993 1.195 -8.411 1.00 0.00 H new ATOM 380 N HIS B 5 3.270 4.568 -8.851 1.00 0.00 N ATOM 381 CA HIS B 5 1.894 4.096 -9.073 1.00 0.00 C ATOM 382 C HIS B 5 1.646 2.655 -8.554 1.00 0.00 C ATOM 383 O HIS B 5 1.206 1.768 -9.292 1.00 0.00 O ATOM 384 CB HIS B 5 1.545 4.280 -10.559 1.00 0.00 C ATOM 385 CG HIS B 5 1.702 5.698 -11.040 1.00 0.00 C ATOM 386 ND1 HIS B 5 0.795 6.735 -10.816 1.00 0.00 N ATOM 387 CD2 HIS B 5 2.763 6.184 -11.747 1.00 0.00 C ATOM 388 CE1 HIS B 5 1.333 7.821 -11.395 1.00 0.00 C ATOM 389 NE2 HIS B 5 2.514 7.521 -11.963 1.00 0.00 N ATOM 0 H HIS B 5 3.827 4.554 -9.706 1.00 0.00 H new ATOM 0 HA HIS B 5 1.213 4.702 -8.476 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.182 3.629 -11.157 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.516 3.960 -10.725 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.629 5.628 -12.074 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.879 8.801 -11.403 1.00 0.00 H new ATOM 0 HE2 HIS B 5 3.119 8.170 -12.466 1.00 0.00 H new ATOM 397 N LEU B 6 2.008 2.412 -7.290 1.00 0.00 N ATOM 398 CA LEU B 6 2.007 1.103 -6.626 1.00 0.00 C ATOM 399 C LEU B 6 0.592 0.513 -6.582 1.00 0.00 C ATOM 400 O LEU B 6 -0.351 1.150 -6.116 1.00 0.00 O ATOM 401 CB LEU B 6 2.562 1.251 -5.201 1.00 0.00 C ATOM 402 CG LEU B 6 4.013 1.768 -5.120 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.220 2.389 -3.743 1.00 0.00 C ATOM 404 CD2 LEU B 6 5.056 0.678 -5.391 1.00 0.00 C ATOM 0 H LEU B 6 2.325 3.159 -6.672 1.00 0.00 H new ATOM 0 HA LEU B 6 2.640 0.422 -7.195 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.918 1.932 -4.645 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.508 0.283 -4.703 1.00 0.00 H new ATOM 0 HG LEU B 6 4.158 2.511 -5.904 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.241 2.762 -3.662 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.520 3.214 -3.607 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.047 1.636 -2.974 1.00 0.00 H new ATOM 0 HD21 LEU B 6 6.056 1.105 -5.319 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.948 -0.119 -4.656 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.906 0.272 -6.391 1.00 0.00 H new ATOM 416 N CYS B 7 0.455 -0.725 -7.042 1.00 0.00 N ATOM 417 CA CYS B 7 -0.838 -1.374 -7.280 1.00 0.00 C ATOM 418 C CYS B 7 -0.780 -2.873 -6.944 1.00 0.00 C ATOM 419 O CYS B 7 0.171 -3.555 -7.333 1.00 0.00 O ATOM 420 CB CYS B 7 -1.232 -1.143 -8.743 1.00 0.00 C ATOM 421 SG CYS B 7 -2.871 -1.794 -9.131 1.00 0.00 S ATOM 0 H CYS B 7 1.252 -1.321 -7.266 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.593 -0.939 -6.626 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.209 -0.075 -8.957 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.495 -1.614 -9.393 1.00 0.00 H new ATOM 426 N GLY B 8 -1.774 -3.389 -6.210 1.00 0.00 N ATOM 427 CA GLY B 8 -1.865 -4.808 -5.841 1.00 0.00 C ATOM 428 C GLY B 8 -0.709 -5.253 -4.943 1.00 0.00 C ATOM 429 O GLY B 8 -0.516 -4.718 -3.849 1.00 0.00 O ATOM 0 H GLY B 8 -2.546 -2.827 -5.852 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.810 -4.987 -5.328 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.873 -5.416 -6.746 1.00 0.00 H new ATOM 433 N SER B 9 0.070 -6.226 -5.411 1.00 0.00 N ATOM 434 CA SER B 9 1.261 -6.744 -4.723 1.00 0.00 C ATOM 435 C SER B 9 2.268 -5.634 -4.383 1.00 0.00 C ATOM 436 O SER B 9 2.642 -5.492 -3.224 1.00 0.00 O ATOM 437 CB SER B 9 1.916 -7.844 -5.576 1.00 0.00 C ATOM 438 OG SER B 9 2.131 -7.421 -6.919 1.00 0.00 O ATOM 0 H SER B 9 -0.110 -6.691 -6.301 1.00 0.00 H new ATOM 0 HA SER B 9 0.940 -7.171 -3.773 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.868 -8.130 -5.129 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.283 -8.731 -5.572 1.00 0.00 H new ATOM 0 HG SER B 9 2.550 -8.147 -7.427 1.00 0.00 H new ATOM 444 N HIS B 10 2.633 -4.769 -5.337 1.00 0.00 N ATOM 445 CA HIS B 10 3.493 -3.596 -5.104 1.00 0.00 C ATOM 446 C HIS B 10 2.983 -2.697 -3.960 1.00 0.00 C ATOM 447 O HIS B 10 3.775 -2.190 -3.166 1.00 0.00 O ATOM 448 CB HIS B 10 3.582 -2.779 -6.405 1.00 0.00 C ATOM 449 CG HIS B 10 4.556 -3.280 -7.437 1.00 0.00 C ATOM 450 ND1 HIS B 10 5.080 -2.499 -8.469 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.084 -4.535 -7.522 1.00 0.00 C ATOM 452 CE1 HIS B 10 5.912 -3.306 -9.149 1.00 0.00 C ATOM 453 NE2 HIS B 10 5.934 -4.536 -8.605 1.00 0.00 N ATOM 0 H HIS B 10 2.336 -4.863 -6.308 1.00 0.00 H new ATOM 0 HA HIS B 10 4.476 -3.960 -4.804 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.591 -2.745 -6.857 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.851 -1.754 -6.149 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.875 -5.367 -6.866 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.485 -3.008 -10.014 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.483 -5.329 -8.936 1.00 0.00 H new ATOM 461 N LEU B 11 1.660 -2.528 -3.855 1.00 0.00 N ATOM 462 CA LEU B 11 1.005 -1.737 -2.808 1.00 0.00 C ATOM 463 C LEU B 11 1.139 -2.429 -1.437 1.00 0.00 C ATOM 464 O LEU B 11 1.557 -1.796 -0.471 1.00 0.00 O ATOM 465 CB LEU B 11 -0.463 -1.500 -3.230 1.00 0.00 C ATOM 466 CG LEU B 11 -1.018 -0.097 -2.924 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.492 -0.037 -3.357 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.903 0.293 -1.450 1.00 0.00 C ATOM 0 H LEU B 11 1.000 -2.947 -4.511 1.00 0.00 H new ATOM 0 HA LEU B 11 1.489 -0.767 -2.695 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.549 -1.681 -4.301 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.091 -2.238 -2.730 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.413 0.617 -3.483 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.894 0.954 -3.144 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.566 -0.236 -4.426 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.063 -0.786 -2.808 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.313 1.293 -1.305 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.460 -0.419 -0.841 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.145 0.284 -1.152 1.00 0.00 H new ATOM 480 N VAL B 12 0.874 -3.737 -1.370 1.00 0.00 N ATOM 481 CA VAL B 12 1.049 -4.565 -0.153 1.00 0.00 C ATOM 482 C VAL B 12 2.514 -4.600 0.312 1.00 0.00 C ATOM 483 O VAL B 12 2.782 -4.464 1.505 1.00 0.00 O ATOM 484 CB VAL B 12 0.534 -6.010 -0.396 1.00 0.00 C ATOM 485 CG1 VAL B 12 0.899 -7.011 0.716 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.990 -6.026 -0.581 1.00 0.00 C ATOM 0 H VAL B 12 0.526 -4.268 -2.168 1.00 0.00 H new ATOM 0 HA VAL B 12 0.459 -4.102 0.638 1.00 0.00 H new ATOM 0 HB VAL B 12 1.042 -6.334 -1.304 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.501 -7.994 0.466 1.00 0.00 H new ATOM 0 HG12 VAL B 12 1.983 -7.072 0.809 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.472 -6.676 1.661 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.325 -7.049 -0.750 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.469 -5.630 0.314 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.259 -5.410 -1.439 1.00 0.00 H new ATOM 496 N GLU B 13 3.453 -4.755 -0.622 1.00 0.00 N ATOM 497 CA GLU B 13 4.898 -4.754 -0.366 1.00 0.00 C ATOM 498 C GLU B 13 5.359 -3.402 0.188 1.00 0.00 C ATOM 499 O GLU B 13 6.070 -3.359 1.189 1.00 0.00 O ATOM 500 CB GLU B 13 5.665 -5.048 -1.666 1.00 0.00 C ATOM 501 CG GLU B 13 5.504 -6.482 -2.184 1.00 0.00 C ATOM 502 CD GLU B 13 6.423 -7.467 -1.446 1.00 0.00 C ATOM 503 OE1 GLU B 13 7.605 -7.609 -1.841 1.00 0.00 O ATOM 504 OE2 GLU B 13 5.967 -8.122 -0.479 1.00 0.00 O1- ATOM 0 H GLU B 13 3.225 -4.889 -1.607 1.00 0.00 H new ATOM 0 HA GLU B 13 5.105 -5.529 0.372 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.328 -4.356 -2.437 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.724 -4.851 -1.502 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.467 -6.796 -2.066 1.00 0.00 H new ATOM 0 HG3 GLU B 13 5.726 -6.509 -3.251 1.00 0.00 H new ATOM 511 N ALA B 14 4.926 -2.295 -0.425 1.00 0.00 N ATOM 512 CA ALA B 14 5.229 -0.940 0.024 1.00 0.00 C ATOM 513 C ALA B 14 4.703 -0.679 1.441 1.00 0.00 C ATOM 514 O ALA B 14 5.465 -0.258 2.317 1.00 0.00 O ATOM 515 CB ALA B 14 4.626 0.036 -0.987 1.00 0.00 C ATOM 0 H ALA B 14 4.344 -2.321 -1.263 1.00 0.00 H new ATOM 0 HA ALA B 14 6.309 -0.803 0.075 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.838 1.059 -0.676 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.063 -0.142 -1.970 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.547 -0.112 -1.037 1.00 0.00 H new ATOM 521 N LEU B 15 3.424 -0.985 1.691 1.00 0.00 N ATOM 522 CA LEU B 15 2.807 -0.865 3.013 1.00 0.00 C ATOM 523 C LEU B 15 3.589 -1.641 4.078 1.00 0.00 C ATOM 524 O LEU B 15 3.866 -1.102 5.149 1.00 0.00 O ATOM 525 CB LEU B 15 1.351 -1.354 2.954 1.00 0.00 C ATOM 526 CG LEU B 15 0.340 -0.368 2.363 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.987 -1.088 2.129 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.114 0.822 3.303 1.00 0.00 C ATOM 0 H LEU B 15 2.784 -1.326 0.973 1.00 0.00 H new ATOM 0 HA LEU B 15 2.825 0.187 3.299 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.320 -2.272 2.368 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.032 -1.610 3.964 1.00 0.00 H new ATOM 0 HG LEU B 15 0.736 0.010 1.420 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.710 -0.390 1.708 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.835 -1.915 1.435 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.364 -1.474 3.076 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.609 1.506 2.857 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.268 0.463 4.259 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.057 1.344 3.462 1.00 0.00 H new ATOM 540 N TYR B 16 4.007 -2.873 3.777 1.00 0.00 N ATOM 541 CA TYR B 16 4.849 -3.673 4.668 1.00 0.00 C ATOM 542 C TYR B 16 6.252 -3.066 4.868 1.00 0.00 C ATOM 543 O TYR B 16 6.733 -3.026 5.999 1.00 0.00 O ATOM 544 CB TYR B 16 4.926 -5.114 4.145 1.00 0.00 C ATOM 545 CG TYR B 16 6.004 -5.919 4.844 1.00 0.00 C ATOM 546 CD1 TYR B 16 5.846 -6.292 6.192 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.224 -6.163 4.184 1.00 0.00 C ATOM 548 CE1 TYR B 16 6.911 -6.895 6.888 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.296 -6.756 4.875 1.00 0.00 C ATOM 550 CZ TYR B 16 8.143 -7.126 6.232 1.00 0.00 C ATOM 551 OH TYR B 16 9.178 -7.688 6.916 1.00 0.00 O ATOM 0 H TYR B 16 3.770 -3.345 2.905 1.00 0.00 H new ATOM 0 HA TYR B 16 4.386 -3.675 5.655 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.962 -5.602 4.286 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.123 -5.100 3.073 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.906 -6.115 6.693 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.337 -5.894 3.144 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.788 -7.181 7.922 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.235 -6.929 4.370 1.00 0.00 H new ATOM 0 HH TYR B 16 9.952 -7.780 6.321 1.00 0.00 H new ATOM 561 N LEU B 17 6.905 -2.550 3.819 1.00 0.00 N ATOM 562 CA LEU B 17 8.227 -1.913 3.925 1.00 0.00 C ATOM 563 C LEU B 17 8.184 -0.621 4.759 1.00 0.00 C ATOM 564 O LEU B 17 9.108 -0.368 5.532 1.00 0.00 O ATOM 565 CB LEU B 17 8.802 -1.660 2.512 1.00 0.00 C ATOM 566 CG LEU B 17 9.928 -2.610 2.056 1.00 0.00 C ATOM 567 CD1 LEU B 17 11.210 -2.406 2.879 1.00 0.00 C ATOM 568 CD2 LEU B 17 9.513 -4.088 2.089 1.00 0.00 C ATOM 0 H LEU B 17 6.532 -2.562 2.870 1.00 0.00 H new ATOM 0 HA LEU B 17 8.891 -2.596 4.456 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.986 -1.726 1.793 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.179 -0.638 2.473 1.00 0.00 H new ATOM 0 HG LEU B 17 10.131 -2.349 1.017 1.00 0.00 H new ATOM 0 HD11 LEU B 17 11.980 -3.093 2.529 1.00 0.00 H new ATOM 0 HD12 LEU B 17 11.558 -1.380 2.762 1.00 0.00 H new ATOM 0 HD13 LEU B 17 11.002 -2.601 3.931 1.00 0.00 H new ATOM 0 HD21 LEU B 17 10.346 -4.707 1.758 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.236 -4.366 3.106 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.661 -4.242 1.427 1.00 0.00 H new ATOM 580 N VAL B 18 7.110 0.164 4.645 1.00 0.00 N ATOM 581 CA VAL B 18 6.876 1.371 5.466 1.00 0.00 C ATOM 582 C VAL B 18 6.588 1.000 6.924 1.00 0.00 C ATOM 583 O VAL B 18 7.251 1.493 7.836 1.00 0.00 O ATOM 584 CB VAL B 18 5.707 2.210 4.901 1.00 0.00 C ATOM 585 CG1 VAL B 18 5.312 3.402 5.787 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.092 2.759 3.528 1.00 0.00 C ATOM 0 H VAL B 18 6.364 -0.017 3.973 1.00 0.00 H new ATOM 0 HA VAL B 18 7.787 1.969 5.430 1.00 0.00 H new ATOM 0 HB VAL B 18 4.852 1.536 4.852 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.486 3.941 5.324 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.005 3.040 6.768 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.165 4.071 5.898 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.268 3.351 3.129 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.978 3.387 3.623 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.305 1.931 2.852 1.00 0.00 H new ATOM 596 N CYS B 19 5.589 0.141 7.145 1.00 0.00 N ATOM 597 CA CYS B 19 5.090 -0.192 8.488 1.00 0.00 C ATOM 598 C CYS B 19 6.014 -1.118 9.304 1.00 0.00 C ATOM 599 O CYS B 19 6.051 -1.041 10.536 1.00 0.00 O ATOM 600 CB CYS B 19 3.707 -0.831 8.331 1.00 0.00 C ATOM 601 SG CYS B 19 2.800 -1.048 9.881 1.00 0.00 S ATOM 0 H CYS B 19 5.099 -0.347 6.395 1.00 0.00 H new ATOM 0 HA CYS B 19 5.048 0.736 9.058 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.110 -0.214 7.659 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.822 -1.804 7.853 1.00 0.00 H new ATOM 606 N GLY B 20 6.763 -1.997 8.632 1.00 0.00 N ATOM 607 CA GLY B 20 7.598 -3.044 9.231 1.00 0.00 C ATOM 608 C GLY B 20 6.785 -4.258 9.687 1.00 0.00 C ATOM 609 O GLY B 20 5.687 -4.518 9.189 1.00 0.00 O ATOM 0 H GLY B 20 6.806 -1.999 7.613 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.347 -3.364 8.507 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.136 -2.631 10.084 1.00 0.00 H new ATOM 613 N GLU B 21 7.327 -4.996 10.661 1.00 0.00 N ATOM 614 CA GLU B 21 6.782 -6.262 11.187 1.00 0.00 C ATOM 615 C GLU B 21 5.347 -6.149 11.755 1.00 0.00 C ATOM 616 O GLU B 21 4.635 -7.151 11.854 1.00 0.00 O ATOM 617 CB GLU B 21 7.769 -6.790 12.247 1.00 0.00 C ATOM 618 CG GLU B 21 7.502 -8.234 12.692 1.00 0.00 C ATOM 619 CD GLU B 21 8.624 -8.744 13.608 1.00 0.00 C ATOM 620 OE1 GLU B 21 8.569 -8.497 14.837 1.00 0.00 O ATOM 621 OE2 GLU B 21 9.570 -9.399 13.108 1.00 0.00 O1- ATOM 0 H GLU B 21 8.192 -4.721 11.126 1.00 0.00 H new ATOM 0 HA GLU B 21 6.684 -6.962 10.357 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.781 -6.726 11.848 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.729 -6.139 13.121 1.00 0.00 H new ATOM 0 HG2 GLU B 21 6.548 -8.286 13.216 1.00 0.00 H new ATOM 0 HG3 GLU B 21 7.421 -8.879 11.817 1.00 0.00 H new ATOM 628 N ARG B 22 4.893 -4.930 12.081 1.00 0.00 N ATOM 629 CA ARG B 22 3.529 -4.633 12.551 1.00 0.00 C ATOM 630 C ARG B 22 2.445 -5.023 11.525 1.00 0.00 C ATOM 631 O ARG B 22 1.333 -5.389 11.921 1.00 0.00 O ATOM 632 CB ARG B 22 3.405 -3.131 12.875 1.00 0.00 C ATOM 633 CG ARG B 22 3.992 -2.697 14.230 1.00 0.00 C ATOM 634 CD ARG B 22 5.505 -2.890 14.412 1.00 0.00 C ATOM 635 NE ARG B 22 6.292 -2.158 13.400 1.00 0.00 N ATOM 636 CZ ARG B 22 7.609 -1.993 13.404 1.00 0.00 C ATOM 637 NH1 ARG B 22 8.387 -2.532 14.320 1.00 0.00 N ATOM 638 NH2 ARG B 22 8.161 -1.268 12.459 1.00 0.00 N1+ ATOM 0 H ARG B 22 5.481 -4.098 12.024 1.00 0.00 H new ATOM 0 HA ARG B 22 3.364 -5.234 13.445 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.899 -2.564 12.086 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.350 -2.857 12.851 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.762 -1.642 14.380 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.480 -3.250 15.017 1.00 0.00 H new ATOM 0 HD2 ARG B 22 5.794 -2.552 15.407 1.00 0.00 H new ATOM 0 HD3 ARG B 22 5.742 -3.952 14.354 1.00 0.00 H new ATOM 0 HE ARG B 22 5.776 -1.740 12.626 1.00 0.00 H new ATOM 0 HH11 ARG B 22 7.981 -3.101 15.063 1.00 0.00 H new ATOM 0 HH12 ARG B 22 9.395 -2.380 14.286 1.00 0.00 H new ATOM 0 HH21 ARG B 22 7.579 -0.842 11.737 1.00 0.00 H new ATOM 0 HH22 ARG B 22 9.172 -1.130 12.446 1.00 0.00 H new ATOM 652 N GLY B 23 2.753 -4.946 10.223 1.00 0.00 N ATOM 653 CA GLY B 23 1.823 -5.251 9.126 1.00 0.00 C ATOM 654 C GLY B 23 0.727 -4.196 8.945 1.00 0.00 C ATOM 655 O GLY B 23 0.706 -3.162 9.606 1.00 0.00 O ATOM 0 H GLY B 23 3.677 -4.663 9.895 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.386 -5.342 8.197 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.358 -6.219 9.313 1.00 0.00 H new ATOM 659 N HIS B 24 -0.207 -4.465 8.039 1.00 0.00 N ATOM 660 CA HIS B 24 -1.292 -3.546 7.666 1.00 0.00 C ATOM 661 C HIS B 24 -2.613 -4.287 7.373 1.00 0.00 C ATOM 662 O HIS B 24 -2.624 -5.491 7.098 1.00 0.00 O ATOM 663 CB HIS B 24 -0.825 -2.697 6.477 1.00 0.00 C ATOM 664 CG HIS B 24 -0.373 -3.517 5.301 1.00 0.00 C ATOM 665 ND1 HIS B 24 -1.198 -3.984 4.282 1.00 0.00 N ATOM 666 CD2 HIS B 24 0.916 -3.865 5.028 1.00 0.00 C ATOM 667 CE1 HIS B 24 -0.378 -4.595 3.410 1.00 0.00 C ATOM 668 NE2 HIS B 24 0.896 -4.553 3.838 1.00 0.00 N ATOM 0 H HIS B 24 -0.237 -5.347 7.528 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.513 -2.892 8.509 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.640 -2.044 6.164 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -0.006 -2.054 6.799 1.00 0.00 H new ATOM 0 HD2 HIS B 24 1.785 -3.643 5.630 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.699 -5.058 2.489 1.00 0.00 H new ATOM 0 HE2 HIS B 24 1.703 -4.959 3.364 1.00 0.00 H new ATOM 676 N PHE B 25 -3.734 -3.562 7.449 1.00 0.00 N ATOM 677 CA PHE B 25 -5.083 -4.123 7.323 1.00 0.00 C ATOM 678 C PHE B 25 -5.534 -4.359 5.868 1.00 0.00 C ATOM 679 O PHE B 25 -6.455 -5.146 5.639 1.00 0.00 O ATOM 680 CB PHE B 25 -6.065 -3.235 8.107 1.00 0.00 C ATOM 681 CG PHE B 25 -6.004 -1.747 7.807 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.605 -1.233 6.641 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.363 -0.871 8.706 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.571 0.148 6.378 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.342 0.511 8.449 1.00 0.00 C ATOM 686 CZ PHE B 25 -5.949 1.022 7.289 1.00 0.00 C ATOM 0 H PHE B 25 -3.729 -2.554 7.602 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.070 -5.124 7.755 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.078 -3.584 7.907 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.882 -3.378 9.172 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.093 -1.901 5.947 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.887 -1.262 9.593 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.022 0.538 5.477 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -4.859 1.181 9.144 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.938 2.085 7.097 1.00 0.00 H new ATOM 696 N TYR B 26 -4.887 -3.737 4.874 1.00 0.00 N ATOM 697 CA TYR B 26 -5.132 -4.005 3.449 1.00 0.00 C ATOM 698 C TYR B 26 -4.456 -5.319 3.000 1.00 0.00 C ATOM 699 O TYR B 26 -3.316 -5.335 2.530 1.00 0.00 O ATOM 700 CB TYR B 26 -4.702 -2.792 2.608 1.00 0.00 C ATOM 701 CG TYR B 26 -4.725 -3.046 1.108 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.939 -3.280 0.433 1.00 0.00 C ATOM 703 CD2 TYR B 26 -3.513 -3.120 0.398 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.934 -3.592 -0.942 1.00 0.00 C ATOM 705 CE2 TYR B 26 -3.498 -3.408 -0.975 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.713 -3.651 -1.652 1.00 0.00 C ATOM 707 OH TYR B 26 -4.704 -3.961 -2.978 1.00 0.00 O ATOM 0 H TYR B 26 -4.173 -3.027 5.037 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.201 -4.151 3.290 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.359 -1.953 2.835 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.695 -2.497 2.902 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.875 -3.220 0.969 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.581 -2.953 0.917 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.865 -3.786 -1.454 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.561 -3.444 -1.512 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.782 -3.956 -3.309 1.00 0.00 H new ATOM 717 N THR B 27 -5.176 -6.438 3.134 1.00 0.00 N ATOM 718 CA THR B 27 -4.724 -7.782 2.730 1.00 0.00 C ATOM 719 C THR B 27 -5.675 -8.336 1.653 1.00 0.00 C ATOM 720 O THR B 27 -6.672 -8.982 1.993 1.00 0.00 O ATOM 721 CB THR B 27 -4.548 -8.700 3.952 1.00 0.00 C ATOM 722 OG1 THR B 27 -5.649 -8.628 4.836 1.00 0.00 O ATOM 723 CG2 THR B 27 -3.283 -8.314 4.731 1.00 0.00 C ATOM 0 H THR B 27 -6.113 -6.439 3.536 1.00 0.00 H new ATOM 0 HA THR B 27 -3.733 -7.727 2.279 1.00 0.00 H new ATOM 0 HB THR B 27 -4.470 -9.717 3.569 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.482 -8.723 4.329 1.00 0.00 H new ATOM 0 HG21 THR B 27 -3.171 -8.972 5.593 1.00 0.00 H new ATOM 0 HG22 THR B 27 -2.412 -8.414 4.083 1.00 0.00 H new ATOM 0 HG23 THR B 27 -3.366 -7.282 5.071 1.00 0.00 H new ATOM 731 N PRO B 28 -5.419 -8.046 0.357 1.00 0.00 N ATOM 732 CA PRO B 28 -6.301 -8.414 -0.749 1.00 0.00 C ATOM 733 C PRO B 28 -6.242 -9.917 -1.060 1.00 0.00 C ATOM 734 O PRO B 28 -5.286 -10.608 -0.705 1.00 0.00 O ATOM 735 CB PRO B 28 -5.832 -7.579 -1.946 1.00 0.00 C ATOM 736 CG PRO B 28 -4.341 -7.404 -1.675 1.00 0.00 C ATOM 737 CD PRO B 28 -4.293 -7.271 -0.155 1.00 0.00 C ATOM 0 HA PRO B 28 -7.343 -8.214 -0.500 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -6.014 -8.090 -2.891 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -6.349 -6.621 -1.997 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.762 -8.258 -2.026 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.939 -6.521 -2.172 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -3.349 -7.648 0.239 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -4.370 -6.227 0.147 1.00 0.00 H new ATOM 745 N LYS B 29 -7.259 -10.408 -1.775 1.00 0.00 N ATOM 746 CA LYS B 29 -7.380 -11.804 -2.218 1.00 0.00 C ATOM 747 C LYS B 29 -8.252 -11.925 -3.489 1.00 0.00 C ATOM 748 O LYS B 29 -9.299 -11.279 -3.605 1.00 0.00 O ATOM 749 CB LYS B 29 -7.923 -12.653 -1.045 1.00 0.00 C ATOM 750 CG LYS B 29 -8.188 -14.136 -1.364 1.00 0.00 C ATOM 751 CD LYS B 29 -6.932 -14.933 -1.756 1.00 0.00 C ATOM 752 CE LYS B 29 -7.287 -16.359 -2.204 1.00 0.00 C ATOM 753 NZ LYS B 29 -7.900 -16.393 -3.559 1.00 0.00 N1+ ATOM 0 H LYS B 29 -8.045 -9.829 -2.071 1.00 0.00 H new ATOM 0 HA LYS B 29 -6.398 -12.185 -2.499 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -7.212 -12.599 -0.221 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -8.852 -12.204 -0.694 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -8.646 -14.607 -0.494 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -8.911 -14.197 -2.177 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -6.409 -14.417 -2.561 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -6.248 -14.976 -0.908 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -6.386 -16.973 -2.201 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -7.977 -16.801 -1.485 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -8.059 -17.381 -3.843 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -8.809 -15.887 -3.542 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -7.262 -15.935 -4.240 1.00 0.00 H new ATOM 767 N THR B 30 -7.812 -12.767 -4.432 1.00 0.00 N ATOM 768 CA THR B 30 -8.506 -13.125 -5.687 1.00 0.00 C ATOM 769 C THR B 30 -9.818 -13.893 -5.480 1.00 0.00 C ATOM 770 O THR B 30 -9.902 -14.732 -4.554 1.00 0.00 O ATOM 771 CB THR B 30 -7.579 -13.930 -6.608 1.00 0.00 C ATOM 772 OG1 THR B 30 -6.894 -14.932 -5.876 1.00 0.00 O ATOM 773 CG2 THR B 30 -6.524 -13.025 -7.248 1.00 0.00 C ATOM 774 OXT THR B 30 -10.770 -13.644 -6.254 1.00 0.00 O1- ATOM 0 H THR B 30 -6.916 -13.245 -4.341 1.00 0.00 H new ATOM 0 HA THR B 30 -8.771 -12.176 -6.153 1.00 0.00 H new ATOM 0 HB THR B 30 -8.206 -14.381 -7.378 1.00 0.00 H new ATOM 0 HG1 THR B 30 -6.309 -15.436 -6.480 1.00 0.00 H new ATOM 0 HG21 THR B 30 -5.880 -13.619 -7.896 1.00 0.00 H new ATOM 0 HG22 THR B 30 -7.017 -12.252 -7.837 1.00 0.00 H new ATOM 0 HG23 THR B 30 -5.923 -12.559 -6.467 1.00 0.00 H new TER 782 THR B 30