USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 382 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 15 GLN :FLIP amide:sc= -1.27 F(o=-3!,f=2) USER MOD Set 1.2: A 18 ASN : amide:sc= 0.515 K(o=2,f=-9.7!) USER MOD Set 1.3: B 29 LYS NZ :NH3+ -123:sc= 0.566! (180deg=-5.4!) USER MOD Set 1.4: B 30 THR OG1 : rot 100:sc= 2.2 USER MOD Set 2.1: A 12 SER OG : rot 45:sc= 1.19 USER MOD Set 2.2: A 14 TYR OH : rot -29:sc= 1.61 USER MOD Set 2.3: B 4 GLN : amide:sc= -2.58! C(o=0.23!,f=-2.4!) USER MOD Set 3.1: A 1 GLY N :NH3+ -152:sc= 1.35 (180deg=-1.61!) USER MOD Set 3.2: B 26 TYR OH : rot 180:sc= 0.29 USER MOD Single : A 5 GLN :FLIP amide:sc= -1.95! C(o=-4!,f=-1.9!) USER MOD Single : A 8 THR OG1 : rot 157:sc= 0.812 USER MOD Single : A 9 SER OG : rot -131:sc= 0.223 USER MOD Single : A 19 TYR OH : rot 15:sc= -2.62! USER MOD Single : A 21 ASN : amide:sc= -7.3! C(o=-7.3!,f=-15!) USER MOD Single : B 1 PHE N :NH3+ 167:sc= 1.34 (180deg=0.55) USER MOD Single : B 3 ASN : amide:sc= -0.265 K(o=-0.27,f=-1.6) USER MOD Single : B 5 HIS : no HD1:sc= -1.99 X(o=-2,f=-2.1!) USER MOD Single : B 10 HIS : no HE2:sc= 0.0346 K(o=0.035,f=-6.6!) USER MOD Single : B 16 TYR OH : rot 134:sc= 0.632 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.0845 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.009 -8.875 -0.039 1.00 3.18 N ATOM 2 CA GLY A 1 -2.359 -7.898 -1.137 1.00 2.27 C ATOM 3 C GLY A 1 -1.302 -6.824 -1.357 1.00 1.43 C ATOM 4 O GLY A 1 -1.025 -6.423 -2.469 1.00 1.04 O ATOM 0 H1 GLY A 1 -2.461 -9.791 -0.233 1.00 3.18 H new ATOM 0 H2 GLY A 1 -0.977 -8.999 -0.001 1.00 3.18 H new ATOM 0 H3 GLY A 1 -2.347 -8.508 0.873 1.00 3.18 H new ATOM 0 HA2 GLY A 1 -2.506 -8.447 -2.067 1.00 2.27 H new ATOM 0 HA3 GLY A 1 -3.308 -7.418 -0.896 1.00 2.27 H new ATOM 8 N ILE A 2 -0.731 -6.384 -0.276 1.00 1.91 N ATOM 9 CA ILE A 2 0.334 -5.316 -0.356 1.00 1.20 C ATOM 10 C ILE A 2 1.702 -5.977 -0.435 1.00 0.80 C ATOM 11 O ILE A 2 2.545 -5.649 -1.242 1.00 0.81 O ATOM 12 CB ILE A 2 0.293 -4.423 0.909 1.00 1.56 C ATOM 13 CG1 ILE A 2 -1.156 -4.001 1.232 1.00 1.34 C ATOM 14 CG2 ILE A 2 1.215 -3.222 0.597 1.00 1.79 C ATOM 15 CD1 ILE A 2 -1.244 -3.113 2.519 1.00 1.24 C ATOM 0 H ILE A 2 -0.946 -6.709 0.667 1.00 1.91 H new ATOM 0 HA ILE A 2 0.153 -4.705 -1.240 1.00 1.20 H new ATOM 0 HB ILE A 2 0.641 -4.945 1.800 1.00 1.56 H new ATOM 0 HG12 ILE A 2 -1.569 -3.452 0.386 1.00 1.34 H new ATOM 0 HG13 ILE A 2 -1.770 -4.892 1.365 1.00 1.34 H new ATOM 0 HG21 ILE A 2 1.234 -2.546 1.452 1.00 1.79 H new ATOM 0 HG22 ILE A 2 2.224 -3.581 0.396 1.00 1.79 H new ATOM 0 HG23 ILE A 2 0.838 -2.691 -0.277 1.00 1.79 H new ATOM 0 HD11 ILE A 2 -2.284 -2.842 2.704 1.00 1.24 H new ATOM 0 HD12 ILE A 2 -0.857 -3.670 3.372 1.00 1.24 H new ATOM 0 HD13 ILE A 2 -0.653 -2.208 2.378 1.00 1.24 H new ATOM 27 N VAL A 3 1.832 -6.905 0.454 1.00 0.95 N ATOM 28 CA VAL A 3 3.048 -7.753 0.655 1.00 1.03 C ATOM 29 C VAL A 3 4.259 -7.641 -0.287 1.00 0.76 C ATOM 30 O VAL A 3 4.769 -6.550 -0.448 1.00 0.50 O ATOM 31 CB VAL A 3 2.485 -9.224 0.737 1.00 1.39 C ATOM 32 CG1 VAL A 3 1.442 -9.334 1.874 1.00 1.45 C ATOM 33 CG2 VAL A 3 1.736 -9.595 -0.563 1.00 1.48 C ATOM 0 H VAL A 3 1.083 -7.134 1.108 1.00 0.95 H new ATOM 0 HA VAL A 3 3.541 -7.375 1.551 1.00 1.03 H new ATOM 0 HB VAL A 3 3.336 -9.884 0.905 1.00 1.39 H new ATOM 0 HG11 VAL A 3 1.061 -10.354 1.921 1.00 1.45 H new ATOM 0 HG12 VAL A 3 1.911 -9.078 2.824 1.00 1.45 H new ATOM 0 HG13 VAL A 3 0.618 -8.647 1.680 1.00 1.45 H new ATOM 0 HG21 VAL A 3 1.356 -10.614 -0.486 1.00 1.48 H new ATOM 0 HG22 VAL A 3 0.904 -8.907 -0.712 1.00 1.48 H new ATOM 0 HG23 VAL A 3 2.420 -9.526 -1.409 1.00 1.48 H new ATOM 43 N GLU A 4 4.730 -8.698 -0.870 1.00 1.04 N ATOM 44 CA GLU A 4 5.914 -8.614 -1.790 1.00 0.94 C ATOM 45 C GLU A 4 6.108 -7.284 -2.495 1.00 0.65 C ATOM 46 O GLU A 4 7.002 -6.538 -2.153 1.00 1.14 O ATOM 47 CB GLU A 4 5.767 -9.810 -2.783 1.00 1.16 C ATOM 48 CG GLU A 4 6.310 -11.078 -2.027 1.00 2.00 C ATOM 49 CD GLU A 4 5.716 -11.177 -0.633 1.00 2.63 C ATOM 50 OE1 GLU A 4 4.564 -11.556 -0.563 1.00 2.48 O ATOM 51 OE2 GLU A 4 6.462 -10.827 0.259 1.00 3.72 O ATOM 0 H GLU A 4 4.347 -9.636 -0.754 1.00 1.04 H new ATOM 0 HA GLU A 4 6.828 -8.680 -1.199 1.00 0.94 H new ATOM 0 HB2 GLU A 4 4.726 -9.947 -3.075 1.00 1.16 H new ATOM 0 HB3 GLU A 4 6.333 -9.629 -3.697 1.00 1.16 H new ATOM 0 HG2 GLU A 4 6.066 -11.976 -2.595 1.00 2.00 H new ATOM 0 HG3 GLU A 4 7.397 -11.028 -1.960 1.00 2.00 H new ATOM 58 N GLN A 5 5.283 -6.995 -3.450 1.00 0.80 N ATOM 59 CA GLN A 5 5.418 -5.697 -4.173 1.00 0.59 C ATOM 60 C GLN A 5 5.542 -4.435 -3.263 1.00 0.52 C ATOM 61 O GLN A 5 6.303 -3.571 -3.643 1.00 0.63 O ATOM 62 CB GLN A 5 4.188 -5.587 -5.152 1.00 0.72 C ATOM 63 CG GLN A 5 2.802 -5.692 -4.421 1.00 1.02 C ATOM 64 CD GLN A 5 2.396 -7.138 -4.197 1.00 2.26 C ATOM 65 OE1 GLN A 5 2.548 -7.695 -3.054 1.00 2.75 O flip ATOM 66 NE2 GLN A 5 1.926 -7.816 -5.076 1.00 3.40 N flip ATOM 0 H GLN A 5 4.521 -7.594 -3.766 1.00 0.80 H new ATOM 0 HA GLN A 5 6.367 -5.707 -4.708 1.00 0.59 H new ATOM 0 HB2 GLN A 5 4.240 -4.637 -5.684 1.00 0.72 H new ATOM 0 HB3 GLN A 5 4.257 -6.376 -5.901 1.00 0.72 H new ATOM 0 HG2 GLN A 5 2.856 -5.176 -3.462 1.00 1.02 H new ATOM 0 HG3 GLN A 5 2.039 -5.187 -5.013 1.00 1.02 H new ATOM 0 HE21 GLN A 5 1.784 -7.420 -6.005 1.00 3.40 H new ATOM 0 HE22 GLN A 5 1.670 -8.786 -4.891 1.00 3.40 H new ATOM 75 N CYS A 6 4.879 -4.295 -2.134 1.00 0.47 N ATOM 76 CA CYS A 6 5.094 -3.001 -1.362 1.00 0.48 C ATOM 77 C CYS A 6 5.533 -3.037 0.099 1.00 0.56 C ATOM 78 O CYS A 6 5.678 -2.015 0.732 1.00 1.02 O ATOM 79 CB CYS A 6 3.789 -2.239 -1.521 1.00 0.74 C ATOM 80 SG CYS A 6 3.601 -1.310 -3.047 1.00 0.91 S ATOM 0 H CYS A 6 4.233 -4.970 -1.724 1.00 0.47 H new ATOM 0 HA CYS A 6 5.981 -2.537 -1.793 1.00 0.48 H new ATOM 0 HB2 CYS A 6 2.965 -2.949 -1.447 1.00 0.74 H new ATOM 0 HB3 CYS A 6 3.690 -1.548 -0.684 1.00 0.74 H new ATOM 86 N CYS A 7 5.733 -4.212 0.586 1.00 0.26 N ATOM 87 CA CYS A 7 6.166 -4.401 2.004 1.00 0.45 C ATOM 88 C CYS A 7 7.563 -5.062 2.044 1.00 0.62 C ATOM 89 O CYS A 7 8.402 -4.746 2.864 1.00 1.24 O ATOM 90 CB CYS A 7 5.007 -5.208 2.588 1.00 0.42 C ATOM 91 SG CYS A 7 5.357 -6.392 3.914 1.00 0.58 S ATOM 0 H CYS A 7 5.615 -5.078 0.059 1.00 0.26 H new ATOM 0 HA CYS A 7 6.323 -3.498 2.593 1.00 0.45 H new ATOM 0 HB2 CYS A 7 4.267 -4.501 2.962 1.00 0.42 H new ATOM 0 HB3 CYS A 7 4.539 -5.756 1.770 1.00 0.42 H new ATOM 97 N THR A 8 7.756 -5.964 1.128 1.00 0.43 N ATOM 98 CA THR A 8 9.069 -6.716 1.004 1.00 0.76 C ATOM 99 C THR A 8 9.874 -6.054 -0.131 1.00 1.06 C ATOM 100 O THR A 8 11.086 -6.032 -0.149 1.00 1.53 O ATOM 101 CB THR A 8 8.819 -8.192 0.640 1.00 0.58 C ATOM 102 OG1 THR A 8 7.790 -8.603 1.519 1.00 0.74 O ATOM 103 CG2 THR A 8 9.912 -9.083 1.161 1.00 1.36 C ATOM 0 H THR A 8 7.054 -6.230 0.437 1.00 0.43 H new ATOM 0 HA THR A 8 9.606 -6.681 1.952 1.00 0.76 H new ATOM 0 HB THR A 8 8.674 -8.259 -0.438 1.00 0.58 H new ATOM 0 HG1 THR A 8 7.318 -9.371 1.134 1.00 0.74 H new ATOM 0 HG21 THR A 8 9.702 -10.116 0.885 1.00 1.36 H new ATOM 0 HG22 THR A 8 10.866 -8.779 0.730 1.00 1.36 H new ATOM 0 HG23 THR A 8 9.962 -9.000 2.247 1.00 1.36 H new ATOM 111 N SER A 9 9.136 -5.534 -1.072 1.00 0.92 N ATOM 112 CA SER A 9 9.671 -4.818 -2.287 1.00 1.13 C ATOM 113 C SER A 9 9.118 -3.366 -2.279 1.00 1.31 C ATOM 114 O SER A 9 8.673 -2.907 -1.245 1.00 2.03 O ATOM 115 CB SER A 9 9.216 -5.545 -3.559 1.00 1.07 C ATOM 116 OG SER A 9 9.989 -4.928 -4.591 1.00 1.42 O ATOM 0 H SER A 9 8.117 -5.576 -1.052 1.00 0.92 H new ATOM 0 HA SER A 9 10.761 -4.803 -2.267 1.00 1.13 H new ATOM 0 HB2 SER A 9 9.408 -6.616 -3.500 1.00 1.07 H new ATOM 0 HB3 SER A 9 8.147 -5.422 -3.731 1.00 1.07 H new ATOM 0 HG SER A 9 9.401 -4.672 -5.332 1.00 1.42 H new ATOM 122 N ILE A 10 9.140 -2.687 -3.392 1.00 0.77 N ATOM 123 CA ILE A 10 8.632 -1.257 -3.454 1.00 0.85 C ATOM 124 C ILE A 10 7.629 -0.858 -4.584 1.00 0.71 C ATOM 125 O ILE A 10 7.996 -0.380 -5.639 1.00 1.08 O ATOM 126 CB ILE A 10 9.883 -0.307 -3.515 1.00 1.11 C ATOM 127 CG1 ILE A 10 10.840 -0.624 -2.332 1.00 1.16 C ATOM 128 CG2 ILE A 10 9.388 1.153 -3.345 1.00 1.94 C ATOM 129 CD1 ILE A 10 12.113 0.266 -2.397 1.00 1.70 C ATOM 0 H ILE A 10 9.489 -3.052 -4.278 1.00 0.77 H new ATOM 0 HA ILE A 10 8.023 -1.155 -2.556 1.00 0.85 H new ATOM 0 HB ILE A 10 10.403 -0.446 -4.463 1.00 1.11 H new ATOM 0 HG12 ILE A 10 10.323 -0.459 -1.386 1.00 1.16 H new ATOM 0 HG13 ILE A 10 11.124 -1.676 -2.360 1.00 1.16 H new ATOM 0 HG21 ILE A 10 10.239 1.833 -3.384 1.00 1.94 H new ATOM 0 HG22 ILE A 10 8.692 1.397 -4.148 1.00 1.94 H new ATOM 0 HG23 ILE A 10 8.884 1.257 -2.384 1.00 1.94 H new ATOM 0 HD11 ILE A 10 12.768 0.026 -1.559 1.00 1.70 H new ATOM 0 HD12 ILE A 10 12.639 0.080 -3.333 1.00 1.70 H new ATOM 0 HD13 ILE A 10 11.826 1.316 -2.344 1.00 1.70 H new ATOM 141 N CYS A 11 6.363 -1.061 -4.354 1.00 0.61 N ATOM 142 CA CYS A 11 5.303 -0.702 -5.375 1.00 0.62 C ATOM 143 C CYS A 11 4.429 0.510 -4.851 1.00 1.11 C ATOM 144 O CYS A 11 3.334 0.844 -5.253 1.00 2.41 O ATOM 145 CB CYS A 11 4.522 -2.029 -5.578 1.00 1.08 C ATOM 146 SG CYS A 11 3.232 -2.595 -4.441 1.00 1.58 S ATOM 0 H CYS A 11 5.998 -1.466 -3.492 1.00 0.61 H new ATOM 0 HA CYS A 11 5.691 -0.346 -6.329 1.00 0.62 H new ATOM 0 HB2 CYS A 11 4.061 -1.970 -6.564 1.00 1.08 H new ATOM 0 HB3 CYS A 11 5.267 -2.823 -5.621 1.00 1.08 H new ATOM 152 N SER A 12 5.010 1.159 -3.901 1.00 1.35 N ATOM 153 CA SER A 12 4.462 2.356 -3.165 1.00 1.92 C ATOM 154 C SER A 12 3.743 3.625 -3.692 1.00 1.10 C ATOM 155 O SER A 12 4.373 4.614 -3.992 1.00 1.86 O ATOM 156 CB SER A 12 5.599 2.811 -2.289 1.00 3.45 C ATOM 157 OG SER A 12 6.780 2.648 -3.075 1.00 3.29 O ATOM 0 H SER A 12 5.934 0.891 -3.563 1.00 1.35 H new ATOM 0 HA SER A 12 3.538 1.895 -2.818 1.00 1.92 H new ATOM 0 HB2 SER A 12 5.469 3.850 -1.987 1.00 3.45 H new ATOM 0 HB3 SER A 12 5.651 2.218 -1.376 1.00 3.45 H new ATOM 0 HG SER A 12 6.619 2.985 -3.981 1.00 3.29 H new ATOM 163 N LEU A 13 2.441 3.526 -3.765 1.00 1.54 N ATOM 164 CA LEU A 13 1.439 4.575 -4.215 1.00 0.89 C ATOM 165 C LEU A 13 0.708 4.115 -5.467 1.00 0.61 C ATOM 166 O LEU A 13 -0.489 4.246 -5.570 1.00 0.77 O ATOM 167 CB LEU A 13 2.144 5.954 -4.494 1.00 0.73 C ATOM 168 CG LEU A 13 1.122 7.055 -4.856 1.00 0.60 C ATOM 169 CD1 LEU A 13 0.144 7.286 -3.694 1.00 0.97 C ATOM 170 CD2 LEU A 13 1.896 8.356 -5.045 1.00 0.53 C ATOM 0 H LEU A 13 1.973 2.659 -3.500 1.00 1.54 H new ATOM 0 HA LEU A 13 0.720 4.709 -3.407 1.00 0.89 H new ATOM 0 HB2 LEU A 13 2.710 6.258 -3.614 1.00 0.73 H new ATOM 0 HB3 LEU A 13 2.859 5.839 -5.309 1.00 0.73 H new ATOM 0 HG LEU A 13 0.574 6.756 -5.749 1.00 0.60 H new ATOM 0 HD11 LEU A 13 -0.568 8.065 -3.967 1.00 0.97 H new ATOM 0 HD12 LEU A 13 -0.393 6.362 -3.481 1.00 0.97 H new ATOM 0 HD13 LEU A 13 0.698 7.596 -2.808 1.00 0.97 H new ATOM 0 HD21 LEU A 13 1.203 9.157 -5.302 1.00 0.53 H new ATOM 0 HD22 LEU A 13 2.415 8.608 -4.120 1.00 0.53 H new ATOM 0 HD23 LEU A 13 2.623 8.233 -5.848 1.00 0.53 H new ATOM 182 N TYR A 14 1.504 3.587 -6.340 1.00 1.05 N ATOM 183 CA TYR A 14 1.024 3.055 -7.663 1.00 1.12 C ATOM 184 C TYR A 14 0.532 1.633 -7.510 1.00 1.06 C ATOM 185 O TYR A 14 -0.145 1.129 -8.379 1.00 1.31 O ATOM 186 CB TYR A 14 2.166 3.068 -8.714 1.00 1.50 C ATOM 187 CG TYR A 14 3.505 3.161 -7.984 1.00 1.69 C ATOM 188 CD1 TYR A 14 3.876 4.347 -7.388 1.00 1.66 C ATOM 189 CD2 TYR A 14 4.319 2.067 -7.855 1.00 2.80 C ATOM 190 CE1 TYR A 14 5.043 4.431 -6.663 1.00 2.26 C ATOM 191 CE2 TYR A 14 5.487 2.164 -7.129 1.00 3.05 C ATOM 192 CZ TYR A 14 5.853 3.338 -6.527 1.00 2.59 C ATOM 193 OH TYR A 14 7.002 3.370 -5.773 1.00 3.18 O ATOM 0 H TYR A 14 2.510 3.493 -6.197 1.00 1.05 H new ATOM 0 HA TYR A 14 0.212 3.699 -8.001 1.00 1.12 H new ATOM 0 HB2 TYR A 14 2.130 2.164 -9.322 1.00 1.50 H new ATOM 0 HB3 TYR A 14 2.046 3.913 -9.392 1.00 1.50 H new ATOM 0 HD1 TYR A 14 3.246 5.218 -7.491 1.00 1.66 H new ATOM 0 HD2 TYR A 14 4.047 1.131 -8.321 1.00 2.80 H new ATOM 0 HE1 TYR A 14 5.320 5.366 -6.199 1.00 2.26 H new ATOM 0 HE2 TYR A 14 6.125 1.298 -7.033 1.00 3.05 H new ATOM 0 HH TYR A 14 7.367 4.279 -5.772 1.00 3.18 H new ATOM 203 N GLN A 15 0.953 0.986 -6.457 1.00 1.02 N ATOM 204 CA GLN A 15 0.457 -0.406 -6.234 1.00 1.03 C ATOM 205 C GLN A 15 -0.003 -0.605 -4.781 1.00 1.12 C ATOM 206 O GLN A 15 0.164 -1.625 -4.140 1.00 1.62 O ATOM 207 CB GLN A 15 1.581 -1.374 -6.633 1.00 1.16 C ATOM 208 CG GLN A 15 1.664 -1.466 -8.192 1.00 1.52 C ATOM 209 CD GLN A 15 0.433 -2.159 -8.756 1.00 2.80 C ATOM 210 OE1 GLN A 15 -0.515 -1.461 -9.254 1.00 3.89 O flip ATOM 211 NE2 GLN A 15 0.294 -3.360 -8.748 1.00 3.17 N flip ATOM 0 H GLN A 15 1.601 1.347 -5.757 1.00 1.02 H new ATOM 0 HA GLN A 15 -0.420 -0.603 -6.850 1.00 1.03 H new ATOM 0 HB2 GLN A 15 2.532 -1.030 -6.228 1.00 1.16 H new ATOM 0 HB3 GLN A 15 1.393 -2.361 -6.210 1.00 1.16 H new ATOM 0 HG2 GLN A 15 1.751 -0.466 -8.616 1.00 1.52 H new ATOM 0 HG3 GLN A 15 2.561 -2.014 -8.482 1.00 1.52 H new ATOM 0 HE21 GLN A 15 1.026 -3.956 -8.360 1.00 3.17 H new ATOM 0 HE22 GLN A 15 -0.555 -3.778 -9.129 1.00 3.17 H new ATOM 220 N LEU A 16 -0.591 0.462 -4.345 1.00 1.02 N ATOM 221 CA LEU A 16 -1.180 0.696 -3.025 1.00 0.82 C ATOM 222 C LEU A 16 -2.649 0.896 -3.187 1.00 0.95 C ATOM 223 O LEU A 16 -3.477 0.209 -2.636 1.00 0.99 O ATOM 224 CB LEU A 16 -0.498 1.956 -2.405 1.00 0.69 C ATOM 225 CG LEU A 16 0.706 1.546 -1.598 1.00 0.57 C ATOM 226 CD1 LEU A 16 1.654 0.611 -2.314 1.00 1.97 C ATOM 227 CD2 LEU A 16 1.397 2.719 -0.946 1.00 1.24 C ATOM 0 H LEU A 16 -0.691 1.281 -4.945 1.00 1.02 H new ATOM 0 HA LEU A 16 -1.022 -0.153 -2.359 1.00 0.82 H new ATOM 0 HB2 LEU A 16 -0.199 2.644 -3.196 1.00 0.69 H new ATOM 0 HB3 LEU A 16 -1.207 2.488 -1.771 1.00 0.69 H new ATOM 0 HG LEU A 16 0.304 0.940 -0.786 1.00 0.57 H new ATOM 0 HD11 LEU A 16 2.491 0.369 -1.659 1.00 1.97 H new ATOM 0 HD12 LEU A 16 1.128 -0.305 -2.584 1.00 1.97 H new ATOM 0 HD13 LEU A 16 2.028 1.094 -3.217 1.00 1.97 H new ATOM 0 HD21 LEU A 16 2.257 2.365 -0.378 1.00 1.24 H new ATOM 0 HD22 LEU A 16 1.732 3.417 -1.714 1.00 1.24 H new ATOM 0 HD23 LEU A 16 0.702 3.224 -0.275 1.00 1.24 H new ATOM 239 N GLU A 17 -2.922 1.847 -3.998 1.00 1.01 N ATOM 240 CA GLU A 17 -4.313 2.245 -4.323 1.00 1.03 C ATOM 241 C GLU A 17 -5.023 0.903 -4.740 1.00 1.14 C ATOM 242 O GLU A 17 -6.137 0.536 -4.421 1.00 1.22 O ATOM 243 CB GLU A 17 -4.079 3.295 -5.417 1.00 0.98 C ATOM 244 CG GLU A 17 -3.925 2.596 -6.791 1.00 1.74 C ATOM 245 CD GLU A 17 -2.730 1.761 -7.128 1.00 2.97 C ATOM 246 OE1 GLU A 17 -1.836 1.761 -6.318 1.00 3.46 O ATOM 247 OE2 GLU A 17 -2.819 1.154 -8.177 1.00 4.00 O ATOM 0 H GLU A 17 -2.211 2.398 -4.478 1.00 1.01 H new ATOM 0 HA GLU A 17 -4.956 2.684 -3.560 1.00 1.03 H new ATOM 0 HB2 GLU A 17 -4.914 3.995 -5.446 1.00 0.98 H new ATOM 0 HB3 GLU A 17 -3.184 3.875 -5.192 1.00 0.98 H new ATOM 0 HG2 GLU A 17 -4.800 1.958 -6.919 1.00 1.74 H new ATOM 0 HG3 GLU A 17 -3.986 3.377 -7.549 1.00 1.74 H new ATOM 254 N ASN A 18 -4.219 0.205 -5.478 1.00 1.08 N ATOM 255 CA ASN A 18 -4.459 -1.116 -6.095 1.00 1.07 C ATOM 256 C ASN A 18 -5.183 -2.119 -5.155 1.00 1.10 C ATOM 257 O ASN A 18 -5.876 -3.014 -5.601 1.00 1.16 O ATOM 258 CB ASN A 18 -3.018 -1.517 -6.587 1.00 0.99 C ATOM 259 CG ASN A 18 -3.208 -2.334 -7.818 1.00 0.65 C ATOM 260 OD1 ASN A 18 -3.435 -3.523 -7.800 1.00 1.69 O ATOM 261 ND2 ASN A 18 -3.136 -1.724 -8.941 1.00 1.01 N ATOM 0 H ASN A 18 -3.286 0.553 -5.700 1.00 1.08 H new ATOM 0 HA ASN A 18 -5.170 -1.109 -6.921 1.00 1.07 H new ATOM 0 HB2 ASN A 18 -2.419 -0.631 -6.797 1.00 0.99 H new ATOM 0 HB3 ASN A 18 -2.490 -2.085 -5.821 1.00 0.99 H new ATOM 0 HD21 ASN A 18 -3.269 -2.240 -9.811 1.00 1.01 H new ATOM 0 HD22 ASN A 18 -2.945 -0.722 -8.966 1.00 1.01 H new ATOM 268 N TYR A 19 -4.980 -1.939 -3.882 1.00 1.10 N ATOM 269 CA TYR A 19 -5.589 -2.782 -2.788 1.00 1.13 C ATOM 270 C TYR A 19 -6.326 -1.829 -1.754 1.00 1.11 C ATOM 271 O TYR A 19 -7.200 -2.171 -0.985 1.00 1.19 O ATOM 272 CB TYR A 19 -4.370 -3.597 -2.213 1.00 1.17 C ATOM 273 CG TYR A 19 -3.356 -2.731 -1.533 1.00 1.46 C ATOM 274 CD1 TYR A 19 -3.685 -1.943 -0.463 1.00 2.91 C ATOM 275 CD2 TYR A 19 -2.072 -2.750 -1.999 1.00 1.40 C ATOM 276 CE1 TYR A 19 -2.726 -1.180 0.132 1.00 4.05 C ATOM 277 CE2 TYR A 19 -1.122 -1.986 -1.393 1.00 2.49 C ATOM 278 CZ TYR A 19 -1.451 -1.199 -0.314 1.00 3.81 C ATOM 279 OH TYR A 19 -0.540 -0.453 0.379 1.00 5.15 O ATOM 0 H TYR A 19 -4.379 -1.196 -3.524 1.00 1.10 H new ATOM 0 HA TYR A 19 -6.364 -3.479 -3.105 1.00 1.13 H new ATOM 0 HB2 TYR A 19 -4.738 -4.340 -1.505 1.00 1.17 H new ATOM 0 HB3 TYR A 19 -3.889 -4.141 -3.025 1.00 1.17 H new ATOM 0 HD1 TYR A 19 -4.699 -1.926 -0.093 1.00 2.91 H new ATOM 0 HD2 TYR A 19 -1.812 -3.369 -2.845 1.00 1.40 H new ATOM 0 HE1 TYR A 19 -2.988 -0.552 0.971 1.00 4.05 H new ATOM 0 HE2 TYR A 19 -0.107 -1.998 -1.761 1.00 2.49 H new ATOM 0 HH TYR A 19 -0.918 -0.199 1.247 1.00 5.15 H new ATOM 289 N CYS A 20 -5.898 -0.605 -1.799 1.00 0.99 N ATOM 290 CA CYS A 20 -6.340 0.573 -0.991 1.00 0.85 C ATOM 291 C CYS A 20 -7.278 1.354 -1.969 1.00 0.68 C ATOM 292 O CYS A 20 -6.918 2.294 -2.647 1.00 0.63 O ATOM 293 CB CYS A 20 -5.011 1.298 -0.591 1.00 0.97 C ATOM 294 SG CYS A 20 -5.004 2.285 0.909 1.00 1.51 S ATOM 0 H CYS A 20 -5.160 -0.343 -2.453 1.00 0.99 H new ATOM 0 HA CYS A 20 -6.892 0.396 -0.068 1.00 0.85 H new ATOM 0 HB2 CYS A 20 -4.234 0.540 -0.495 1.00 0.97 H new ATOM 0 HB3 CYS A 20 -4.723 1.947 -1.418 1.00 0.97 H new ATOM 300 N ASN A 21 -8.496 0.909 -1.973 1.00 1.33 N ATOM 301 CA ASN A 21 -9.618 1.448 -2.825 1.00 1.41 C ATOM 302 C ASN A 21 -9.241 2.406 -3.991 1.00 1.03 C ATOM 303 O ASN A 21 -9.819 2.355 -5.064 1.00 2.09 O ATOM 304 CB ASN A 21 -10.587 2.118 -1.839 1.00 2.62 C ATOM 305 CG ASN A 21 -10.922 1.143 -0.740 1.00 3.66 C ATOM 306 OD1 ASN A 21 -10.089 0.713 0.026 1.00 3.87 O ATOM 307 ND2 ASN A 21 -12.123 0.737 -0.590 1.00 4.84 N ATOM 0 H ASN A 21 -8.791 0.135 -1.378 1.00 1.33 H new ATOM 0 HA ASN A 21 -10.046 0.611 -3.376 1.00 1.41 H new ATOM 0 HB2 ASN A 21 -10.135 3.017 -1.420 1.00 2.62 H new ATOM 0 HB3 ASN A 21 -11.495 2.429 -2.356 1.00 2.62 H new ATOM 0 HD21 ASN A 21 -12.349 0.076 0.153 1.00 4.84 H new ATOM 0 HD22 ASN A 21 -12.857 1.074 -1.213 1.00 4.84 H new TER 314 ASN A 21 ATOM 315 N PHE B 1 10.524 7.369 -7.639 1.00 4.12 N ATOM 316 CA PHE B 1 9.896 7.393 -6.278 1.00 3.24 C ATOM 317 C PHE B 1 9.806 5.988 -5.625 1.00 2.70 C ATOM 318 O PHE B 1 8.740 5.506 -5.287 1.00 1.83 O ATOM 319 CB PHE B 1 8.480 8.026 -6.425 1.00 2.87 C ATOM 320 CG PHE B 1 8.568 9.428 -7.035 1.00 3.71 C ATOM 321 CD1 PHE B 1 8.702 9.597 -8.397 1.00 4.96 C ATOM 322 CD2 PHE B 1 8.520 10.542 -6.225 1.00 3.52 C ATOM 323 CE1 PHE B 1 8.785 10.861 -8.943 1.00 5.82 C ATOM 324 CE2 PHE B 1 8.602 11.807 -6.764 1.00 4.43 C ATOM 325 CZ PHE B 1 8.736 11.969 -8.125 1.00 5.51 C ATOM 0 H1 PHE B 1 10.361 8.280 -8.113 1.00 4.12 H new ATOM 0 H2 PHE B 1 11.547 7.205 -7.547 1.00 4.12 H new ATOM 0 H3 PHE B 1 10.101 6.605 -8.203 1.00 4.12 H new ATOM 0 HA PHE B 1 10.524 7.984 -5.611 1.00 3.24 H new ATOM 0 HB2 PHE B 1 7.857 7.390 -7.054 1.00 2.87 H new ATOM 0 HB3 PHE B 1 7.998 8.080 -5.449 1.00 2.87 H new ATOM 0 HD1 PHE B 1 8.742 8.732 -9.042 1.00 4.96 H new ATOM 0 HD2 PHE B 1 8.417 10.422 -5.157 1.00 3.52 H new ATOM 0 HE1 PHE B 1 8.888 10.982 -10.011 1.00 5.82 H new ATOM 0 HE2 PHE B 1 8.561 12.672 -6.119 1.00 4.43 H new ATOM 0 HZ PHE B 1 8.802 12.960 -8.549 1.00 5.51 H new ATOM 335 N VAL B 2 10.934 5.351 -5.475 1.00 3.42 N ATOM 336 CA VAL B 2 11.034 3.999 -4.866 1.00 3.21 C ATOM 337 C VAL B 2 11.903 3.852 -3.582 1.00 3.05 C ATOM 338 O VAL B 2 12.917 3.186 -3.514 1.00 4.09 O ATOM 339 CB VAL B 2 11.547 3.022 -5.929 1.00 4.60 C ATOM 340 CG1 VAL B 2 10.482 2.836 -7.025 1.00 5.45 C ATOM 341 CG2 VAL B 2 12.834 3.534 -6.603 1.00 5.55 C ATOM 0 H VAL B 2 11.833 5.735 -5.766 1.00 3.42 H new ATOM 0 HA VAL B 2 10.022 3.781 -4.524 1.00 3.21 H new ATOM 0 HB VAL B 2 11.759 2.080 -5.423 1.00 4.60 H new ATOM 0 HG11 VAL B 2 10.852 2.140 -7.778 1.00 5.45 H new ATOM 0 HG12 VAL B 2 9.569 2.438 -6.582 1.00 5.45 H new ATOM 0 HG13 VAL B 2 10.269 3.797 -7.493 1.00 5.45 H new ATOM 0 HG21 VAL B 2 13.165 2.813 -7.350 1.00 5.55 H new ATOM 0 HG22 VAL B 2 12.636 4.491 -7.085 1.00 5.55 H new ATOM 0 HG23 VAL B 2 13.613 3.661 -5.851 1.00 5.55 H new ATOM 351 N ASN B 3 11.442 4.507 -2.570 1.00 2.07 N ATOM 352 CA ASN B 3 12.113 4.515 -1.220 1.00 2.61 C ATOM 353 C ASN B 3 11.132 4.024 -0.137 1.00 1.87 C ATOM 354 O ASN B 3 11.208 4.405 1.014 1.00 2.71 O ATOM 355 CB ASN B 3 12.528 5.948 -0.930 1.00 3.66 C ATOM 356 CG ASN B 3 13.360 6.520 -2.060 1.00 4.76 C ATOM 357 OD1 ASN B 3 12.917 6.734 -3.164 1.00 4.89 O ATOM 358 ND2 ASN B 3 14.596 6.800 -1.868 1.00 5.94 N ATOM 0 H ASN B 3 10.590 5.067 -2.608 1.00 2.07 H new ATOM 0 HA ASN B 3 12.978 3.852 -1.218 1.00 2.61 H new ATOM 0 HB2 ASN B 3 11.640 6.563 -0.782 1.00 3.66 H new ATOM 0 HB3 ASN B 3 13.098 5.983 -0.002 1.00 3.66 H new ATOM 0 HD21 ASN B 3 15.156 7.184 -2.629 1.00 5.94 H new ATOM 0 HD22 ASN B 3 15.020 6.638 -0.954 1.00 5.94 H new ATOM 365 N GLN B 4 10.235 3.170 -0.530 1.00 0.94 N ATOM 366 CA GLN B 4 9.224 2.656 0.443 1.00 1.61 C ATOM 367 C GLN B 4 9.109 1.145 0.782 1.00 0.91 C ATOM 368 O GLN B 4 8.427 0.392 0.119 1.00 0.42 O ATOM 369 CB GLN B 4 7.884 3.207 -0.075 1.00 2.90 C ATOM 370 CG GLN B 4 7.914 4.789 -0.228 1.00 3.46 C ATOM 371 CD GLN B 4 8.634 5.304 -1.477 1.00 2.93 C ATOM 372 OE1 GLN B 4 9.390 6.241 -1.452 1.00 3.34 O ATOM 373 NE2 GLN B 4 8.471 4.768 -2.627 1.00 2.42 N ATOM 0 H GLN B 4 10.154 2.803 -1.478 1.00 0.94 H new ATOM 0 HA GLN B 4 9.565 3.000 1.420 1.00 1.61 H new ATOM 0 HB2 GLN B 4 7.653 2.753 -1.039 1.00 2.90 H new ATOM 0 HB3 GLN B 4 7.085 2.923 0.610 1.00 2.90 H new ATOM 0 HG2 GLN B 4 6.888 5.157 -0.240 1.00 3.46 H new ATOM 0 HG3 GLN B 4 8.395 5.215 0.652 1.00 3.46 H new ATOM 0 HE21 GLN B 4 7.846 3.969 -2.733 1.00 2.42 H new ATOM 0 HE22 GLN B 4 8.966 5.140 -3.438 1.00 2.42 H new ATOM 382 N HIS B 5 9.790 0.783 1.829 1.00 1.01 N ATOM 383 CA HIS B 5 9.819 -0.629 2.363 1.00 0.67 C ATOM 384 C HIS B 5 9.040 -0.582 3.707 1.00 0.59 C ATOM 385 O HIS B 5 9.551 -0.727 4.802 1.00 0.61 O ATOM 386 CB HIS B 5 11.284 -1.066 2.606 1.00 1.06 C ATOM 387 CG HIS B 5 11.932 -1.618 1.352 1.00 0.84 C ATOM 388 ND1 HIS B 5 11.480 -2.616 0.679 1.00 0.64 N ATOM 389 CD2 HIS B 5 13.075 -1.242 0.681 1.00 1.28 C ATOM 390 CE1 HIS B 5 12.265 -2.857 -0.325 1.00 0.51 C ATOM 391 NE2 HIS B 5 13.271 -2.024 -0.361 1.00 0.84 N ATOM 0 H HIS B 5 10.360 1.433 2.371 1.00 1.01 H new ATOM 0 HA HIS B 5 9.375 -1.341 1.667 1.00 0.67 H new ATOM 0 HB2 HIS B 5 11.861 -0.214 2.966 1.00 1.06 H new ATOM 0 HB3 HIS B 5 11.310 -1.823 3.390 1.00 1.06 H new ATOM 0 HD2 HIS B 5 13.718 -0.423 0.968 1.00 1.28 H new ATOM 0 HE1 HIS B 5 12.107 -3.648 -1.043 1.00 0.51 H new ATOM 0 HE2 HIS B 5 14.032 -1.988 -1.039 1.00 0.84 H new ATOM 399 N LEU B 6 7.774 -0.364 3.553 1.00 0.53 N ATOM 400 CA LEU B 6 6.814 -0.265 4.698 1.00 0.44 C ATOM 401 C LEU B 6 5.832 -1.465 4.677 1.00 0.23 C ATOM 402 O LEU B 6 5.054 -1.652 3.769 1.00 0.51 O ATOM 403 CB LEU B 6 6.166 1.183 4.545 1.00 0.69 C ATOM 404 CG LEU B 6 5.344 1.544 3.257 1.00 0.53 C ATOM 405 CD1 LEU B 6 5.376 3.075 3.093 1.00 0.96 C ATOM 406 CD2 LEU B 6 5.903 0.981 1.973 1.00 1.34 C ATOM 0 H LEU B 6 7.336 -0.243 2.640 1.00 0.53 H new ATOM 0 HA LEU B 6 7.265 -0.343 5.687 1.00 0.44 H new ATOM 0 HB2 LEU B 6 5.510 1.336 5.402 1.00 0.69 H new ATOM 0 HB3 LEU B 6 6.974 1.910 4.628 1.00 0.69 H new ATOM 0 HG LEU B 6 4.351 1.119 3.406 1.00 0.53 H new ATOM 0 HD11 LEU B 6 4.812 3.358 2.204 1.00 0.96 H new ATOM 0 HD12 LEU B 6 4.930 3.544 3.970 1.00 0.96 H new ATOM 0 HD13 LEU B 6 6.409 3.408 2.989 1.00 0.96 H new ATOM 0 HD21 LEU B 6 5.270 1.282 1.138 1.00 1.34 H new ATOM 0 HD22 LEU B 6 6.913 1.361 1.818 1.00 1.34 H new ATOM 0 HD23 LEU B 6 5.930 -0.107 2.034 1.00 1.34 H new ATOM 418 N CYS B 7 5.890 -2.263 5.713 1.00 0.17 N ATOM 419 CA CYS B 7 4.999 -3.481 5.801 1.00 0.14 C ATOM 420 C CYS B 7 3.756 -3.478 6.729 1.00 0.21 C ATOM 421 O CYS B 7 2.730 -4.010 6.361 1.00 1.24 O ATOM 422 CB CYS B 7 5.946 -4.643 6.159 1.00 0.36 C ATOM 423 SG CYS B 7 5.251 -6.310 6.033 1.00 0.49 S ATOM 0 H CYS B 7 6.515 -2.131 6.508 1.00 0.17 H new ATOM 0 HA CYS B 7 4.496 -3.548 4.836 1.00 0.14 H new ATOM 0 HB2 CYS B 7 6.819 -4.586 5.509 1.00 0.36 H new ATOM 0 HB3 CYS B 7 6.299 -4.495 7.180 1.00 0.36 H new ATOM 429 N GLY B 8 3.843 -2.909 7.901 1.00 0.93 N ATOM 430 CA GLY B 8 2.643 -2.887 8.831 1.00 1.02 C ATOM 431 C GLY B 8 2.177 -1.472 9.065 1.00 1.13 C ATOM 432 O GLY B 8 1.563 -0.852 8.225 1.00 1.18 O ATOM 0 H GLY B 8 4.681 -2.457 8.266 1.00 0.93 H new ATOM 0 HA2 GLY B 8 1.833 -3.476 8.401 1.00 1.02 H new ATOM 0 HA3 GLY B 8 2.905 -3.351 9.782 1.00 1.02 H new ATOM 436 N ASP B 9 2.489 -0.997 10.214 1.00 1.18 N ATOM 437 CA ASP B 9 2.146 0.377 10.659 1.00 1.31 C ATOM 438 C ASP B 9 2.420 1.404 9.505 1.00 1.11 C ATOM 439 O ASP B 9 1.577 2.020 8.882 1.00 0.99 O ATOM 440 CB ASP B 9 3.038 0.514 11.941 1.00 1.49 C ATOM 441 CG ASP B 9 4.515 0.096 11.776 1.00 2.02 C ATOM 442 OD1 ASP B 9 4.884 -0.515 10.779 1.00 1.75 O ATOM 443 OD2 ASP B 9 5.219 0.423 12.699 1.00 3.07 O ATOM 0 H ASP B 9 3.001 -1.534 10.914 1.00 1.18 H new ATOM 0 HA ASP B 9 1.100 0.574 10.893 1.00 1.31 H new ATOM 0 HB2 ASP B 9 3.008 1.552 12.273 1.00 1.49 H new ATOM 0 HB3 ASP B 9 2.596 -0.088 12.735 1.00 1.49 H new ATOM 448 N HIS B 10 3.677 1.506 9.223 1.00 1.10 N ATOM 449 CA HIS B 10 4.222 2.413 8.167 1.00 1.00 C ATOM 450 C HIS B 10 3.502 2.272 6.796 1.00 0.91 C ATOM 451 O HIS B 10 3.676 3.065 5.891 1.00 1.04 O ATOM 452 CB HIS B 10 5.712 2.064 8.118 1.00 0.93 C ATOM 453 CG HIS B 10 6.542 3.133 7.419 1.00 1.37 C ATOM 454 ND1 HIS B 10 6.231 3.732 6.324 1.00 1.49 N ATOM 455 CD2 HIS B 10 7.757 3.676 7.766 1.00 2.09 C ATOM 456 CE1 HIS B 10 7.162 4.579 6.004 1.00 1.90 C ATOM 457 NE2 HIS B 10 8.134 4.573 6.880 1.00 2.23 N ATOM 0 H HIS B 10 4.397 0.969 9.706 1.00 1.10 H new ATOM 0 HA HIS B 10 4.057 3.464 8.403 1.00 1.00 H new ATOM 0 HB2 HIS B 10 6.083 1.928 9.134 1.00 0.93 H new ATOM 0 HB3 HIS B 10 5.842 1.113 7.601 1.00 0.93 H new ATOM 0 HD1 HIS B 10 5.380 3.566 5.787 1.00 1.49 H new ATOM 0 HD2 HIS B 10 8.323 3.404 8.644 1.00 2.09 H new ATOM 0 HE1 HIS B 10 7.137 5.208 5.127 1.00 1.90 H new ATOM 465 N LEU B 11 2.710 1.251 6.680 1.00 0.81 N ATOM 466 CA LEU B 11 1.938 0.958 5.440 1.00 0.79 C ATOM 467 C LEU B 11 0.477 1.380 5.705 1.00 0.88 C ATOM 468 O LEU B 11 -0.124 2.083 4.916 1.00 0.86 O ATOM 469 CB LEU B 11 2.132 -0.540 5.200 1.00 0.79 C ATOM 470 CG LEU B 11 1.432 -1.027 3.945 1.00 0.73 C ATOM 471 CD1 LEU B 11 2.102 -0.365 2.726 1.00 0.83 C ATOM 472 CD2 LEU B 11 1.722 -2.528 3.949 1.00 0.76 C ATOM 0 H LEU B 11 2.558 0.574 7.428 1.00 0.81 H new ATOM 0 HA LEU B 11 2.256 1.495 4.546 1.00 0.79 H new ATOM 0 HB2 LEU B 11 3.198 -0.757 5.124 1.00 0.79 H new ATOM 0 HB3 LEU B 11 1.755 -1.094 6.060 1.00 0.79 H new ATOM 0 HG LEU B 11 0.367 -0.800 3.907 1.00 0.73 H new ATOM 0 HD11 LEU B 11 1.612 -0.703 1.813 1.00 0.83 H new ATOM 0 HD12 LEU B 11 2.013 0.718 2.806 1.00 0.83 H new ATOM 0 HD13 LEU B 11 3.156 -0.641 2.696 1.00 0.83 H new ATOM 0 HD21 LEU B 11 1.259 -2.990 3.077 1.00 0.76 H new ATOM 0 HD22 LEU B 11 2.799 -2.691 3.917 1.00 0.76 H new ATOM 0 HD23 LEU B 11 1.314 -2.975 4.856 1.00 0.76 H new ATOM 484 N VAL B 12 -0.092 0.957 6.797 1.00 1.02 N ATOM 485 CA VAL B 12 -1.514 1.360 7.102 1.00 1.16 C ATOM 486 C VAL B 12 -1.581 2.898 7.162 1.00 1.16 C ATOM 487 O VAL B 12 -2.476 3.486 6.572 1.00 1.20 O ATOM 488 CB VAL B 12 -1.956 0.725 8.441 1.00 1.29 C ATOM 489 CG1 VAL B 12 -0.969 1.015 9.535 1.00 1.28 C ATOM 490 CG2 VAL B 12 -3.258 1.394 8.857 1.00 1.50 C ATOM 0 H VAL B 12 0.351 0.356 7.492 1.00 1.02 H new ATOM 0 HA VAL B 12 -2.192 1.006 6.325 1.00 1.16 H new ATOM 0 HB VAL B 12 -2.046 -0.352 8.301 1.00 1.29 H new ATOM 0 HG11 VAL B 12 -1.309 0.555 10.463 1.00 1.28 H new ATOM 0 HG12 VAL B 12 0.005 0.608 9.264 1.00 1.28 H new ATOM 0 HG13 VAL B 12 -0.886 2.093 9.674 1.00 1.28 H new ATOM 0 HG21 VAL B 12 -3.600 0.969 9.801 1.00 1.50 H new ATOM 0 HG22 VAL B 12 -3.094 2.465 8.979 1.00 1.50 H new ATOM 0 HG23 VAL B 12 -4.014 1.228 8.089 1.00 1.50 H new ATOM 500 N GLU B 13 -0.639 3.490 7.851 1.00 1.12 N ATOM 501 CA GLU B 13 -0.586 4.979 7.977 1.00 1.11 C ATOM 502 C GLU B 13 -0.636 5.628 6.570 1.00 1.07 C ATOM 503 O GLU B 13 -0.920 6.801 6.405 1.00 1.34 O ATOM 504 CB GLU B 13 0.719 5.337 8.756 1.00 1.17 C ATOM 505 CG GLU B 13 0.367 5.500 10.292 1.00 1.58 C ATOM 506 CD GLU B 13 -0.065 4.206 10.978 1.00 1.72 C ATOM 507 OE1 GLU B 13 0.819 3.411 11.206 1.00 2.42 O ATOM 508 OE2 GLU B 13 -1.249 4.088 11.234 1.00 2.17 O ATOM 0 H GLU B 13 0.108 2.997 8.340 1.00 1.12 H new ATOM 0 HA GLU B 13 -1.443 5.367 8.527 1.00 1.11 H new ATOM 0 HB2 GLU B 13 1.466 4.555 8.621 1.00 1.17 H new ATOM 0 HB3 GLU B 13 1.150 6.260 8.367 1.00 1.17 H new ATOM 0 HG2 GLU B 13 1.238 5.900 10.812 1.00 1.58 H new ATOM 0 HG3 GLU B 13 -0.431 6.236 10.394 1.00 1.58 H new ATOM 515 N ALA B 14 -0.357 4.822 5.571 1.00 0.84 N ATOM 516 CA ALA B 14 -0.377 5.307 4.168 1.00 0.86 C ATOM 517 C ALA B 14 -1.784 4.959 3.681 1.00 0.98 C ATOM 518 O ALA B 14 -2.490 5.858 3.256 1.00 1.20 O ATOM 519 CB ALA B 14 0.762 4.570 3.391 1.00 0.82 C ATOM 0 H ALA B 14 -0.114 3.837 5.678 1.00 0.84 H new ATOM 0 HA ALA B 14 -0.192 6.373 4.033 1.00 0.86 H new ATOM 0 HB1 ALA B 14 0.772 4.907 2.354 1.00 0.82 H new ATOM 0 HB2 ALA B 14 1.723 4.794 3.855 1.00 0.82 H new ATOM 0 HB3 ALA B 14 0.586 3.495 3.422 1.00 0.82 H new ATOM 525 N LEU B 15 -2.153 3.696 3.728 1.00 0.88 N ATOM 526 CA LEU B 15 -3.517 3.260 3.301 1.00 1.10 C ATOM 527 C LEU B 15 -4.529 4.383 3.630 1.00 1.00 C ATOM 528 O LEU B 15 -5.258 4.831 2.773 1.00 0.90 O ATOM 529 CB LEU B 15 -3.875 1.934 4.057 1.00 1.52 C ATOM 530 CG LEU B 15 -3.315 0.684 3.335 1.00 0.88 C ATOM 531 CD1 LEU B 15 -2.463 -0.158 4.256 1.00 1.57 C ATOM 532 CD2 LEU B 15 -4.495 -0.242 2.967 1.00 1.94 C ATOM 0 H LEU B 15 -1.551 2.939 4.051 1.00 0.88 H new ATOM 0 HA LEU B 15 -3.550 3.072 2.228 1.00 1.10 H new ATOM 0 HB2 LEU B 15 -3.476 1.976 5.071 1.00 1.52 H new ATOM 0 HB3 LEU B 15 -4.958 1.847 4.144 1.00 1.52 H new ATOM 0 HG LEU B 15 -2.741 1.041 2.480 1.00 0.88 H new ATOM 0 HD11 LEU B 15 -2.088 -1.026 3.713 1.00 1.57 H new ATOM 0 HD12 LEU B 15 -1.623 0.435 4.617 1.00 1.57 H new ATOM 0 HD13 LEU B 15 -3.063 -0.491 5.103 1.00 1.57 H new ATOM 0 HD21 LEU B 15 -4.117 -1.128 2.457 1.00 1.94 H new ATOM 0 HD22 LEU B 15 -5.019 -0.542 3.875 1.00 1.94 H new ATOM 0 HD23 LEU B 15 -5.183 0.289 2.309 1.00 1.94 H new ATOM 544 N TYR B 16 -4.507 4.777 4.877 1.00 1.03 N ATOM 545 CA TYR B 16 -5.393 5.863 5.426 1.00 1.05 C ATOM 546 C TYR B 16 -5.856 6.948 4.422 1.00 1.01 C ATOM 547 O TYR B 16 -7.021 7.306 4.431 1.00 1.42 O ATOM 548 CB TYR B 16 -4.634 6.535 6.590 1.00 1.16 C ATOM 549 CG TYR B 16 -4.545 5.708 7.872 1.00 1.48 C ATOM 550 CD1 TYR B 16 -5.215 4.517 8.088 1.00 1.57 C ATOM 551 CD2 TYR B 16 -3.735 6.204 8.866 1.00 2.48 C ATOM 552 CE1 TYR B 16 -5.061 3.847 9.290 1.00 2.57 C ATOM 553 CE2 TYR B 16 -3.591 5.528 10.054 1.00 3.21 C ATOM 554 CZ TYR B 16 -4.249 4.355 10.268 1.00 3.24 C ATOM 555 OH TYR B 16 -4.070 3.691 11.452 1.00 4.22 O ATOM 0 H TYR B 16 -3.882 4.373 5.574 1.00 1.03 H new ATOM 0 HA TYR B 16 -6.317 5.373 5.732 1.00 1.05 H new ATOM 0 HB2 TYR B 16 -3.623 6.769 6.256 1.00 1.16 H new ATOM 0 HB3 TYR B 16 -5.121 7.483 6.821 1.00 1.16 H new ATOM 0 HD1 TYR B 16 -5.857 4.111 7.320 1.00 1.57 H new ATOM 0 HD2 TYR B 16 -3.207 7.133 8.712 1.00 2.48 H new ATOM 0 HE1 TYR B 16 -5.585 2.918 9.457 1.00 2.57 H new ATOM 0 HE2 TYR B 16 -2.950 5.931 10.825 1.00 3.21 H new ATOM 0 HH TYR B 16 -3.116 3.672 11.675 1.00 4.22 H new ATOM 565 N LEU B 17 -4.923 7.397 3.630 1.00 1.02 N ATOM 566 CA LEU B 17 -5.166 8.455 2.594 1.00 1.62 C ATOM 567 C LEU B 17 -5.059 7.918 1.144 1.00 1.36 C ATOM 568 O LEU B 17 -5.912 8.205 0.329 1.00 1.91 O ATOM 569 CB LEU B 17 -4.125 9.625 2.776 1.00 2.23 C ATOM 570 CG LEU B 17 -4.081 10.297 4.176 1.00 2.65 C ATOM 571 CD1 LEU B 17 -5.477 10.504 4.761 1.00 4.28 C ATOM 572 CD2 LEU B 17 -3.222 9.491 5.143 1.00 2.94 C ATOM 0 H LEU B 17 -3.960 7.062 3.656 1.00 1.02 H new ATOM 0 HA LEU B 17 -6.186 8.809 2.742 1.00 1.62 H new ATOM 0 HB2 LEU B 17 -3.132 9.237 2.552 1.00 2.23 H new ATOM 0 HB3 LEU B 17 -4.342 10.394 2.034 1.00 2.23 H new ATOM 0 HG LEU B 17 -3.631 11.280 4.038 1.00 2.65 H new ATOM 0 HD11 LEU B 17 -5.395 10.976 5.740 1.00 4.28 H new ATOM 0 HD12 LEU B 17 -6.059 11.143 4.097 1.00 4.28 H new ATOM 0 HD13 LEU B 17 -5.975 9.540 4.864 1.00 4.28 H new ATOM 0 HD21 LEU B 17 -3.208 9.984 6.115 1.00 2.94 H new ATOM 0 HD22 LEU B 17 -3.637 8.489 5.250 1.00 2.94 H new ATOM 0 HD23 LEU B 17 -2.205 9.423 4.756 1.00 2.94 H new ATOM 584 N VAL B 18 -4.034 7.159 0.844 1.00 0.73 N ATOM 585 CA VAL B 18 -3.913 6.630 -0.574 1.00 0.71 C ATOM 586 C VAL B 18 -5.084 5.746 -1.013 1.00 1.34 C ATOM 587 O VAL B 18 -5.429 5.741 -2.175 1.00 2.04 O ATOM 588 CB VAL B 18 -2.611 5.826 -0.732 1.00 0.42 C ATOM 589 CG1 VAL B 18 -1.448 6.718 -0.337 1.00 2.30 C ATOM 590 CG2 VAL B 18 -2.644 4.584 0.138 1.00 2.13 C ATOM 0 H VAL B 18 -3.292 6.883 1.487 1.00 0.73 H new ATOM 0 HA VAL B 18 -3.915 7.513 -1.214 1.00 0.71 H new ATOM 0 HB VAL B 18 -2.498 5.504 -1.767 1.00 0.42 H new ATOM 0 HG11 VAL B 18 -0.514 6.166 -0.442 1.00 2.30 H new ATOM 0 HG12 VAL B 18 -1.426 7.595 -0.984 1.00 2.30 H new ATOM 0 HG13 VAL B 18 -1.568 7.034 0.699 1.00 2.30 H new ATOM 0 HG21 VAL B 18 -1.715 4.028 0.013 1.00 2.13 H new ATOM 0 HG22 VAL B 18 -2.756 4.874 1.183 1.00 2.13 H new ATOM 0 HG23 VAL B 18 -3.485 3.956 -0.156 1.00 2.13 H new ATOM 600 N CYS B 19 -5.644 5.011 -0.087 1.00 1.27 N ATOM 601 CA CYS B 19 -6.790 4.112 -0.376 1.00 1.94 C ATOM 602 C CYS B 19 -7.922 4.662 -1.300 1.00 2.07 C ATOM 603 O CYS B 19 -8.986 4.851 -0.776 1.00 1.73 O ATOM 604 CB CYS B 19 -7.365 3.662 1.033 1.00 2.04 C ATOM 605 SG CYS B 19 -6.608 2.355 2.026 1.00 2.64 S ATOM 0 H CYS B 19 -5.341 5.000 0.887 1.00 1.27 H new ATOM 0 HA CYS B 19 -6.404 3.288 -0.976 1.00 1.94 H new ATOM 0 HB2 CYS B 19 -7.387 4.554 1.659 1.00 2.04 H new ATOM 0 HB3 CYS B 19 -8.400 3.365 0.865 1.00 2.04 H new ATOM 611 N GLY B 20 -7.756 4.915 -2.576 1.00 3.00 N ATOM 612 CA GLY B 20 -8.880 5.457 -3.477 1.00 3.90 C ATOM 613 C GLY B 20 -10.269 5.558 -2.813 1.00 3.22 C ATOM 614 O GLY B 20 -11.114 4.714 -3.025 1.00 4.17 O ATOM 0 H GLY B 20 -6.872 4.771 -3.064 1.00 3.00 H new ATOM 0 HA2 GLY B 20 -8.593 6.447 -3.832 1.00 3.90 H new ATOM 0 HA3 GLY B 20 -8.961 4.815 -4.354 1.00 3.90 H new ATOM 618 N GLU B 21 -10.421 6.584 -2.020 1.00 1.69 N ATOM 619 CA GLU B 21 -11.698 6.876 -1.260 1.00 0.84 C ATOM 620 C GLU B 21 -12.154 5.587 -0.492 1.00 0.38 C ATOM 621 O GLU B 21 -13.179 4.937 -0.544 1.00 0.73 O ATOM 622 CB GLU B 21 -12.604 7.427 -2.355 1.00 1.43 C ATOM 623 CG GLU B 21 -11.723 8.616 -2.988 1.00 1.76 C ATOM 624 CD GLU B 21 -12.528 9.549 -3.873 1.00 3.43 C ATOM 625 OE1 GLU B 21 -13.403 10.172 -3.302 1.00 4.19 O ATOM 626 OE2 GLU B 21 -12.207 9.575 -5.047 1.00 4.05 O ATOM 0 H GLU B 21 -9.684 7.269 -1.853 1.00 1.69 H new ATOM 0 HA GLU B 21 -11.651 7.602 -0.448 1.00 0.84 H new ATOM 0 HB2 GLU B 21 -12.849 6.667 -3.097 1.00 1.43 H new ATOM 0 HB3 GLU B 21 -13.548 7.794 -1.952 1.00 1.43 H new ATOM 0 HG2 GLU B 21 -11.269 9.192 -2.182 1.00 1.76 H new ATOM 0 HG3 GLU B 21 -10.908 8.186 -3.570 1.00 1.76 H new ATOM 633 N ARG B 22 -11.130 5.372 0.260 1.00 0.82 N ATOM 634 CA ARG B 22 -10.708 4.369 1.284 1.00 1.88 C ATOM 635 C ARG B 22 -11.414 3.402 2.250 1.00 1.78 C ATOM 636 O ARG B 22 -11.301 3.488 3.458 1.00 2.67 O ATOM 637 CB ARG B 22 -9.632 5.228 2.032 1.00 3.35 C ATOM 638 CG ARG B 22 -10.167 6.593 2.535 1.00 3.97 C ATOM 639 CD ARG B 22 -10.749 6.468 3.892 1.00 4.39 C ATOM 640 NE ARG B 22 -9.548 6.263 4.775 1.00 5.18 N ATOM 641 CZ ARG B 22 -9.493 5.497 5.778 1.00 5.51 C ATOM 642 NH1 ARG B 22 -9.972 4.343 5.717 1.00 5.15 N ATOM 643 NH2 ARG B 22 -8.935 5.975 6.791 1.00 6.36 N ATOM 0 H ARG B 22 -10.367 6.043 0.171 1.00 0.82 H new ATOM 0 HA ARG B 22 -10.626 3.483 0.654 1.00 1.88 H new ATOM 0 HB2 ARG B 22 -9.253 4.660 2.882 1.00 3.35 H new ATOM 0 HB3 ARG B 22 -8.789 5.402 1.363 1.00 3.35 H new ATOM 0 HG2 ARG B 22 -9.357 7.322 2.549 1.00 3.97 H new ATOM 0 HG3 ARG B 22 -10.922 6.968 1.845 1.00 3.97 H new ATOM 0 HD2 ARG B 22 -11.305 7.362 4.173 1.00 4.39 H new ATOM 0 HD3 ARG B 22 -11.441 5.628 3.956 1.00 4.39 H new ATOM 0 HE ARG B 22 -8.705 6.788 4.544 1.00 5.18 H new ATOM 0 HH11 ARG B 22 -10.409 4.017 4.855 1.00 5.15 H new ATOM 0 HH12 ARG B 22 -9.925 3.728 6.529 1.00 5.15 H new ATOM 0 HH21 ARG B 22 -8.562 6.924 6.768 1.00 6.36 H new ATOM 0 HH22 ARG B 22 -8.853 5.415 7.640 1.00 6.36 H new ATOM 657 N GLY B 23 -12.110 2.467 1.682 1.00 1.06 N ATOM 658 CA GLY B 23 -12.838 1.426 2.496 1.00 1.60 C ATOM 659 C GLY B 23 -11.925 0.188 2.385 1.00 1.39 C ATOM 660 O GLY B 23 -12.343 -0.846 1.918 1.00 1.46 O ATOM 0 H GLY B 23 -12.216 2.366 0.673 1.00 1.06 H new ATOM 0 HA2 GLY B 23 -12.965 1.741 3.532 1.00 1.60 H new ATOM 0 HA3 GLY B 23 -13.834 1.229 2.099 1.00 1.60 H new ATOM 664 N PHE B 24 -10.704 0.377 2.825 1.00 1.69 N ATOM 665 CA PHE B 24 -9.595 -0.665 2.826 1.00 1.58 C ATOM 666 C PHE B 24 -9.834 -1.993 2.012 1.00 1.26 C ATOM 667 O PHE B 24 -10.097 -3.038 2.577 1.00 1.19 O ATOM 668 CB PHE B 24 -9.285 -1.012 4.330 1.00 1.82 C ATOM 669 CG PHE B 24 -8.828 0.187 5.197 1.00 1.70 C ATOM 670 CD1 PHE B 24 -7.737 0.973 4.875 1.00 1.39 C ATOM 671 CD2 PHE B 24 -9.526 0.488 6.350 1.00 2.46 C ATOM 672 CE1 PHE B 24 -7.362 2.029 5.688 1.00 1.75 C ATOM 673 CE2 PHE B 24 -9.157 1.537 7.165 1.00 2.46 C ATOM 674 CZ PHE B 24 -8.072 2.313 6.835 1.00 2.01 C ATOM 0 H PHE B 24 -10.402 1.271 3.212 1.00 1.69 H new ATOM 0 HA PHE B 24 -8.763 -0.205 2.293 1.00 1.58 H new ATOM 0 HB2 PHE B 24 -10.179 -1.446 4.779 1.00 1.82 H new ATOM 0 HB3 PHE B 24 -8.510 -1.778 4.358 1.00 1.82 H new ATOM 0 HD1 PHE B 24 -7.171 0.761 3.980 1.00 1.39 H new ATOM 0 HD2 PHE B 24 -10.382 -0.113 6.620 1.00 2.46 H new ATOM 0 HE1 PHE B 24 -6.508 2.634 5.422 1.00 1.75 H new ATOM 0 HE2 PHE B 24 -9.720 1.749 8.062 1.00 2.46 H new ATOM 0 HZ PHE B 24 -7.778 3.137 7.468 1.00 2.01 H new ATOM 684 N PHE B 25 -9.713 -1.959 0.709 1.00 1.29 N ATOM 685 CA PHE B 25 -9.950 -3.217 -0.104 1.00 1.21 C ATOM 686 C PHE B 25 -8.833 -4.304 -0.105 1.00 1.07 C ATOM 687 O PHE B 25 -8.356 -4.750 -1.139 1.00 1.02 O ATOM 688 CB PHE B 25 -10.264 -2.748 -1.563 1.00 1.42 C ATOM 689 CG PHE B 25 -11.643 -2.078 -1.733 1.00 2.26 C ATOM 690 CD1 PHE B 25 -12.626 -2.089 -0.759 1.00 3.51 C ATOM 691 CD2 PHE B 25 -11.916 -1.445 -2.928 1.00 2.29 C ATOM 692 CE1 PHE B 25 -13.847 -1.483 -0.977 1.00 4.20 C ATOM 693 CE2 PHE B 25 -13.134 -0.836 -3.152 1.00 2.96 C ATOM 694 CZ PHE B 25 -14.103 -0.854 -2.175 1.00 3.75 C ATOM 0 H PHE B 25 -9.464 -1.131 0.168 1.00 1.29 H new ATOM 0 HA PHE B 25 -10.771 -3.745 0.381 1.00 1.21 H new ATOM 0 HB2 PHE B 25 -9.492 -2.048 -1.881 1.00 1.42 H new ATOM 0 HB3 PHE B 25 -10.207 -3.609 -2.229 1.00 1.42 H new ATOM 0 HD1 PHE B 25 -12.435 -2.578 0.185 1.00 3.51 H new ATOM 0 HD2 PHE B 25 -11.163 -1.426 -3.702 1.00 2.29 H new ATOM 0 HE1 PHE B 25 -14.603 -1.502 -0.206 1.00 4.20 H new ATOM 0 HE2 PHE B 25 -13.327 -0.345 -4.094 1.00 2.96 H new ATOM 0 HZ PHE B 25 -15.057 -0.378 -2.347 1.00 3.75 H new ATOM 704 N TYR B 26 -8.452 -4.737 1.068 1.00 1.19 N ATOM 705 CA TYR B 26 -7.378 -5.788 1.182 1.00 1.15 C ATOM 706 C TYR B 26 -7.952 -7.149 0.678 1.00 1.58 C ATOM 707 O TYR B 26 -8.382 -8.026 1.399 1.00 1.78 O ATOM 708 CB TYR B 26 -6.923 -5.864 2.670 1.00 1.22 C ATOM 709 CG TYR B 26 -5.472 -6.374 2.663 1.00 1.15 C ATOM 710 CD1 TYR B 26 -5.152 -7.636 2.199 1.00 2.45 C ATOM 711 CD2 TYR B 26 -4.453 -5.554 3.099 1.00 0.61 C ATOM 712 CE1 TYR B 26 -3.835 -8.060 2.171 1.00 3.29 C ATOM 713 CE2 TYR B 26 -3.142 -5.988 3.067 1.00 1.64 C ATOM 714 CZ TYR B 26 -2.828 -7.237 2.602 1.00 2.92 C ATOM 715 OH TYR B 26 -1.514 -7.643 2.552 1.00 3.96 O ATOM 0 H TYR B 26 -8.834 -4.413 1.957 1.00 1.19 H new ATOM 0 HA TYR B 26 -6.510 -5.542 0.570 1.00 1.15 H new ATOM 0 HB2 TYR B 26 -6.987 -4.885 3.145 1.00 1.22 H new ATOM 0 HB3 TYR B 26 -7.567 -6.536 3.238 1.00 1.22 H new ATOM 0 HD1 TYR B 26 -5.935 -8.296 1.856 1.00 2.45 H new ATOM 0 HD2 TYR B 26 -4.681 -4.565 3.468 1.00 0.61 H new ATOM 0 HE1 TYR B 26 -3.599 -9.049 1.806 1.00 3.29 H new ATOM 0 HE2 TYR B 26 -2.355 -5.334 3.413 1.00 1.64 H new ATOM 0 HH TYR B 26 -0.938 -6.930 2.898 1.00 3.96 H new ATOM 725 N THR B 27 -7.910 -7.239 -0.613 1.00 2.04 N ATOM 726 CA THR B 27 -8.398 -8.422 -1.414 1.00 2.75 C ATOM 727 C THR B 27 -7.290 -9.414 -1.800 1.00 2.54 C ATOM 728 O THR B 27 -7.171 -9.830 -2.933 1.00 3.22 O ATOM 729 CB THR B 27 -9.075 -7.866 -2.688 1.00 3.52 C ATOM 730 OG1 THR B 27 -8.205 -6.832 -3.144 1.00 3.90 O ATOM 731 CG2 THR B 27 -10.323 -7.070 -2.368 1.00 4.32 C ATOM 0 H THR B 27 -7.532 -6.494 -1.198 1.00 2.04 H new ATOM 0 HA THR B 27 -9.090 -8.990 -0.792 1.00 2.75 H new ATOM 0 HB THR B 27 -9.285 -8.700 -3.358 1.00 3.52 H new ATOM 0 HG1 THR B 27 -8.573 -6.430 -3.959 1.00 3.90 H new ATOM 0 HG21 THR B 27 -10.765 -6.699 -3.293 1.00 4.32 H new ATOM 0 HG22 THR B 27 -11.041 -7.709 -1.854 1.00 4.32 H new ATOM 0 HG23 THR B 27 -10.063 -6.228 -1.727 1.00 4.32 H new ATOM 739 N PRO B 28 -6.513 -9.774 -0.803 1.00 1.85 N ATOM 740 CA PRO B 28 -5.066 -10.167 -0.997 1.00 1.41 C ATOM 741 C PRO B 28 -4.410 -10.059 -2.409 1.00 2.47 C ATOM 742 O PRO B 28 -3.617 -10.884 -2.815 1.00 2.74 O ATOM 743 CB PRO B 28 -5.034 -11.590 -0.428 1.00 1.61 C ATOM 744 CG PRO B 28 -5.996 -11.467 0.763 1.00 2.48 C ATOM 745 CD PRO B 28 -7.184 -10.723 0.145 1.00 2.67 C ATOM 0 HA PRO B 28 -4.433 -9.432 -0.500 1.00 1.41 H new ATOM 0 HB2 PRO B 28 -5.373 -12.329 -1.154 1.00 1.61 H new ATOM 0 HB3 PRO B 28 -4.032 -11.885 -0.117 1.00 1.61 H new ATOM 0 HG2 PRO B 28 -6.286 -12.442 1.155 1.00 2.48 H new ATOM 0 HG3 PRO B 28 -5.552 -10.911 1.589 1.00 2.48 H new ATOM 0 HD2 PRO B 28 -7.863 -11.401 -0.372 1.00 2.67 H new ATOM 0 HD3 PRO B 28 -7.770 -10.197 0.899 1.00 2.67 H new ATOM 753 N LYS B 29 -4.756 -9.021 -3.116 1.00 3.61 N ATOM 754 CA LYS B 29 -4.212 -8.766 -4.489 1.00 5.04 C ATOM 755 C LYS B 29 -3.371 -7.466 -4.546 1.00 6.24 C ATOM 756 O LYS B 29 -3.728 -6.471 -3.947 1.00 6.57 O ATOM 757 CB LYS B 29 -5.446 -8.707 -5.432 1.00 5.59 C ATOM 758 CG LYS B 29 -5.079 -8.138 -6.847 1.00 7.25 C ATOM 759 CD LYS B 29 -6.049 -6.965 -7.217 1.00 8.14 C ATOM 760 CE LYS B 29 -6.046 -5.801 -6.206 1.00 7.40 C ATOM 761 NZ LYS B 29 -4.681 -5.217 -6.138 1.00 7.10 N ATOM 0 H LYS B 29 -5.415 -8.313 -2.792 1.00 3.61 H new ATOM 0 HA LYS B 29 -3.526 -9.556 -4.794 1.00 5.04 H new ATOM 0 HB2 LYS B 29 -5.867 -9.707 -5.541 1.00 5.59 H new ATOM 0 HB3 LYS B 29 -6.218 -8.084 -4.980 1.00 5.59 H new ATOM 0 HG2 LYS B 29 -4.048 -7.784 -6.850 1.00 7.25 H new ATOM 0 HG3 LYS B 29 -5.147 -8.928 -7.595 1.00 7.25 H new ATOM 0 HD2 LYS B 29 -5.777 -6.579 -8.199 1.00 8.14 H new ATOM 0 HD3 LYS B 29 -7.062 -7.358 -7.299 1.00 8.14 H new ATOM 0 HE2 LYS B 29 -6.766 -5.040 -6.507 1.00 7.40 H new ATOM 0 HE3 LYS B 29 -6.352 -6.157 -5.222 1.00 7.40 H new ATOM 0 HZ1 LYS B 29 -4.337 -5.251 -5.157 1.00 7.10 H new ATOM 0 HZ2 LYS B 29 -4.039 -5.762 -6.749 1.00 7.10 H new ATOM 0 HZ3 LYS B 29 -4.710 -4.229 -6.461 1.00 7.10 H new ATOM 775 N THR B 30 -2.294 -7.536 -5.274 1.00 7.20 N ATOM 776 CA THR B 30 -1.308 -6.393 -5.489 1.00 8.66 C ATOM 777 C THR B 30 -1.602 -5.012 -4.853 1.00 9.30 C ATOM 778 O THR B 30 -2.583 -4.336 -5.129 1.00 9.99 O ATOM 779 CB THR B 30 -1.118 -6.174 -7.018 1.00 10.10 C ATOM 780 OG1 THR B 30 -2.425 -5.955 -7.525 1.00 10.47 O ATOM 781 CG2 THR B 30 -0.822 -7.464 -7.746 1.00 9.93 C ATOM 0 H THR B 30 -2.026 -8.388 -5.767 1.00 7.20 H new ATOM 0 HA THR B 30 -0.424 -6.743 -4.956 1.00 8.66 H new ATOM 0 HB THR B 30 -0.350 -5.412 -7.148 1.00 10.10 H new ATOM 0 HG1 THR B 30 -2.570 -4.994 -7.652 1.00 10.47 H new ATOM 0 HG21 THR B 30 -0.697 -7.261 -8.810 1.00 9.93 H new ATOM 0 HG22 THR B 30 0.094 -7.903 -7.350 1.00 9.93 H new ATOM 0 HG23 THR B 30 -1.649 -8.160 -7.604 1.00 9.93 H new TER 789 THR B 30