USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 366 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 : amide:sc= -2.24! C(o=-2.1!,f=-5!) USER MOD Set 1.2: A 19 TYR OH : rot 89:sc= 0.136 USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0496 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.749 K(o=-0.75,f=-4.1!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00291 USER MOD Single : A 9 SER OG : rot 180:sc= 0.132 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0868 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.56 X(o=-0.56,f=-0.52!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 GLU N :NH3+ -155:sc=-0.00435 (180deg=-0.246) USER MOD Single : B 3 ASN : amide:sc= 0.126 K(o=0.13,f=-1.1) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.158 X(o=-0.16,f=-0.043) USER MOD Single : B 9 SER OG : rot 180:sc= 0.101 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.732 1.396 9.824 1.00 0.00 N ATOM 2 CA GLY A 1 1.248 0.028 9.481 1.00 0.00 C ATOM 3 C GLY A 1 0.865 -0.023 8.001 1.00 0.00 C ATOM 4 O GLY A 1 1.441 0.663 7.185 1.00 0.00 O ATOM 0 H1 GLY A 1 2.615 1.325 10.369 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.907 1.932 8.950 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.012 1.886 10.393 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.025 -0.707 9.692 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.388 -0.230 10.099 1.00 0.00 H new ATOM 10 N ILE A 2 -0.104 -0.834 7.660 1.00 0.00 N ATOM 11 CA ILE A 2 -0.550 -0.950 6.234 1.00 0.00 C ATOM 12 C ILE A 2 -1.234 -2.307 6.040 1.00 0.00 C ATOM 13 O ILE A 2 -2.319 -2.397 5.502 1.00 0.00 O ATOM 14 CB ILE A 2 0.654 -0.854 5.288 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.229 -1.297 3.889 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.781 -1.757 5.790 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.209 -0.735 2.856 1.00 0.00 C ATOM 0 H ILE A 2 -0.612 -1.428 8.315 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.242 -0.139 6.007 1.00 0.00 H new ATOM 0 HB ILE A 2 1.010 0.176 5.256 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.208 -2.385 3.831 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.781 -0.947 3.676 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.633 -1.685 5.114 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.082 -1.442 6.789 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.432 -2.789 5.825 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.906 -1.051 1.858 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.208 0.354 2.908 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.212 -1.107 3.066 1.00 0.00 H new ATOM 29 N VAL A 3 -0.604 -3.365 6.478 1.00 0.00 N ATOM 30 CA VAL A 3 -1.213 -4.718 6.321 1.00 0.00 C ATOM 31 C VAL A 3 -2.567 -4.752 7.034 1.00 0.00 C ATOM 32 O VAL A 3 -3.550 -5.228 6.499 1.00 0.00 O ATOM 33 CB VAL A 3 -0.291 -5.774 6.939 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.581 -7.138 6.309 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.169 -5.398 6.678 1.00 0.00 C ATOM 0 H VAL A 3 0.306 -3.350 6.938 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.349 -4.931 5.261 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.469 -5.822 8.013 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.075 -7.889 6.749 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.620 -7.411 6.494 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.405 -7.087 5.234 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.823 -6.151 7.119 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.345 -5.348 5.604 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.380 -4.427 7.126 1.00 0.00 H new ATOM 45 N GLU A 4 -2.625 -4.251 8.237 1.00 0.00 N ATOM 46 CA GLU A 4 -3.913 -4.254 8.985 1.00 0.00 C ATOM 47 C GLU A 4 -4.897 -3.293 8.316 1.00 0.00 C ATOM 48 O GLU A 4 -6.087 -3.341 8.556 1.00 0.00 O ATOM 49 CB GLU A 4 -3.664 -3.808 10.428 1.00 0.00 C ATOM 50 CG GLU A 4 -4.915 -4.077 11.268 1.00 0.00 C ATOM 51 CD GLU A 4 -4.507 -4.694 12.607 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.701 -5.609 12.596 1.00 0.00 O ATOM 53 OE2 GLU A 4 -5.008 -4.242 13.623 1.00 0.00 O ATOM 0 H GLU A 4 -1.835 -3.839 8.734 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.332 -5.260 8.982 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.811 -4.345 10.844 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.416 -2.747 10.454 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.461 -3.148 11.435 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.586 -4.750 10.735 1.00 0.00 H new ATOM 60 N GLN A 5 -4.410 -2.421 7.477 1.00 0.00 N ATOM 61 CA GLN A 5 -5.319 -1.459 6.792 1.00 0.00 C ATOM 62 C GLN A 5 -5.431 -1.827 5.311 1.00 0.00 C ATOM 63 O GLN A 5 -5.988 -1.092 4.520 1.00 0.00 O ATOM 64 CB GLN A 5 -4.757 -0.042 6.925 1.00 0.00 C ATOM 65 CG GLN A 5 -5.580 0.738 7.950 1.00 0.00 C ATOM 66 CD GLN A 5 -6.928 1.123 7.337 1.00 0.00 C ATOM 67 OE1 GLN A 5 -7.719 0.265 6.997 1.00 0.00 O ATOM 68 NE2 GLN A 5 -7.225 2.384 7.181 1.00 0.00 N ATOM 0 H GLN A 5 -3.423 -2.333 7.236 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.306 -1.503 7.252 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.713 -0.081 7.235 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.784 0.464 5.960 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.734 0.134 8.844 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.041 1.633 8.260 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.561 3.103 7.467 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.121 2.650 6.774 1.00 0.00 H new ATOM 77 N CYS A 6 -4.906 -2.960 4.931 1.00 0.00 N ATOM 78 CA CYS A 6 -4.984 -3.372 3.500 1.00 0.00 C ATOM 79 C CYS A 6 -5.226 -4.882 3.414 1.00 0.00 C ATOM 80 O CYS A 6 -5.079 -5.483 2.369 1.00 0.00 O ATOM 81 CB CYS A 6 -3.670 -3.025 2.796 1.00 0.00 C ATOM 82 SG CYS A 6 -3.913 -1.566 1.753 1.00 0.00 S ATOM 0 H CYS A 6 -4.428 -3.617 5.548 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.806 -2.845 3.016 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.890 -2.833 3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.336 -3.867 2.190 1.00 0.00 H new ATOM 87 N CYS A 7 -5.596 -5.499 4.502 1.00 0.00 N ATOM 88 CA CYS A 7 -5.845 -6.968 4.476 1.00 0.00 C ATOM 89 C CYS A 7 -7.319 -7.245 4.777 1.00 0.00 C ATOM 90 O CYS A 7 -7.764 -8.376 4.755 1.00 0.00 O ATOM 91 CB CYS A 7 -4.974 -7.651 5.531 1.00 0.00 C ATOM 92 SG CYS A 7 -5.286 -9.434 5.511 1.00 0.00 S ATOM 0 H CYS A 7 -5.737 -5.050 5.407 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.597 -7.359 3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.921 -7.453 5.332 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.193 -7.244 6.518 1.00 0.00 H new ATOM 97 N THR A 8 -8.082 -6.224 5.062 1.00 0.00 N ATOM 98 CA THR A 8 -9.525 -6.437 5.365 1.00 0.00 C ATOM 99 C THR A 8 -10.378 -5.796 4.267 1.00 0.00 C ATOM 100 O THR A 8 -10.801 -6.450 3.335 1.00 0.00 O ATOM 101 CB THR A 8 -9.863 -5.796 6.712 1.00 0.00 C ATOM 102 OG1 THR A 8 -8.897 -4.800 7.019 1.00 0.00 O ATOM 103 CG2 THR A 8 -9.857 -6.869 7.803 1.00 0.00 C ATOM 0 H THR A 8 -7.768 -5.254 5.098 1.00 0.00 H new ATOM 0 HA THR A 8 -9.733 -7.506 5.408 1.00 0.00 H new ATOM 0 HB THR A 8 -10.851 -5.338 6.659 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.115 -4.388 7.881 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.098 -6.413 8.763 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.599 -7.632 7.567 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.870 -7.328 7.857 1.00 0.00 H new ATOM 111 N SER A 9 -10.633 -4.520 4.371 1.00 0.00 N ATOM 112 CA SER A 9 -11.457 -3.840 3.332 1.00 0.00 C ATOM 113 C SER A 9 -10.683 -3.802 2.013 1.00 0.00 C ATOM 114 O SER A 9 -9.525 -4.167 1.950 1.00 0.00 O ATOM 115 CB SER A 9 -11.767 -2.414 3.784 1.00 0.00 C ATOM 116 OG SER A 9 -10.776 -1.988 4.710 1.00 0.00 O ATOM 0 H SER A 9 -10.307 -3.920 5.129 1.00 0.00 H new ATOM 0 HA SER A 9 -12.389 -4.387 3.189 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.789 -1.745 2.924 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.754 -2.373 4.245 1.00 0.00 H new ATOM 0 HG SER A 9 -10.972 -1.073 5.000 1.00 0.00 H new ATOM 122 N ILE A 10 -11.314 -3.362 0.959 1.00 0.00 N ATOM 123 CA ILE A 10 -10.612 -3.299 -0.355 1.00 0.00 C ATOM 124 C ILE A 10 -9.831 -1.986 -0.452 1.00 0.00 C ATOM 125 O ILE A 10 -10.248 -1.051 -1.104 1.00 0.00 O ATOM 126 CB ILE A 10 -11.644 -3.368 -1.483 1.00 0.00 C ATOM 127 CG1 ILE A 10 -12.792 -4.291 -1.065 1.00 0.00 C ATOM 128 CG2 ILE A 10 -10.984 -3.921 -2.748 1.00 0.00 C ATOM 129 CD1 ILE A 10 -12.222 -5.616 -0.555 1.00 0.00 C ATOM 0 H ILE A 10 -12.283 -3.044 0.950 1.00 0.00 H new ATOM 0 HA ILE A 10 -9.921 -4.137 -0.443 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.031 -2.369 -1.682 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -13.389 -3.816 -0.287 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.455 -4.470 -1.911 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -11.720 -3.970 -3.551 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.164 -3.267 -3.046 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.597 -4.920 -2.549 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -13.039 -6.273 -0.257 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.644 -6.092 -1.347 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.577 -5.428 0.303 1.00 0.00 H new ATOM 141 N CYS A 11 -8.700 -1.911 0.197 1.00 0.00 N ATOM 142 CA CYS A 11 -7.893 -0.659 0.146 1.00 0.00 C ATOM 143 C CYS A 11 -7.283 -0.496 -1.248 1.00 0.00 C ATOM 144 O CYS A 11 -7.452 -1.332 -2.114 1.00 0.00 O ATOM 145 CB CYS A 11 -6.768 -0.735 1.182 1.00 0.00 C ATOM 146 SG CYS A 11 -5.569 -1.994 0.677 1.00 0.00 S ATOM 0 H CYS A 11 -8.301 -2.662 0.760 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.537 0.193 0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.277 0.234 1.274 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.177 -0.979 2.162 1.00 0.00 H new ATOM 151 N SER A 12 -6.570 0.573 -1.466 1.00 0.00 N ATOM 152 CA SER A 12 -5.939 0.794 -2.797 1.00 0.00 C ATOM 153 C SER A 12 -4.503 1.277 -2.593 1.00 0.00 C ATOM 154 O SER A 12 -3.963 1.196 -1.507 1.00 0.00 O ATOM 155 CB SER A 12 -6.731 1.854 -3.565 1.00 0.00 C ATOM 156 OG SER A 12 -6.905 2.998 -2.740 1.00 0.00 O ATOM 0 H SER A 12 -6.396 1.306 -0.778 1.00 0.00 H new ATOM 0 HA SER A 12 -5.937 -0.136 -3.365 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.204 2.127 -4.479 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.701 1.455 -3.863 1.00 0.00 H new ATOM 0 HG SER A 12 -7.411 3.680 -3.229 1.00 0.00 H new ATOM 162 N LEU A 13 -3.879 1.779 -3.621 1.00 0.00 N ATOM 163 CA LEU A 13 -2.479 2.265 -3.466 1.00 0.00 C ATOM 164 C LEU A 13 -2.487 3.622 -2.756 1.00 0.00 C ATOM 165 O LEU A 13 -1.454 4.214 -2.521 1.00 0.00 O ATOM 166 CB LEU A 13 -1.831 2.412 -4.844 1.00 0.00 C ATOM 167 CG LEU A 13 -0.981 1.175 -5.139 1.00 0.00 C ATOM 168 CD1 LEU A 13 -1.492 0.493 -6.409 1.00 0.00 C ATOM 169 CD2 LEU A 13 0.477 1.592 -5.333 1.00 0.00 C ATOM 0 H LEU A 13 -4.274 1.874 -4.557 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.909 1.548 -2.875 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.599 2.530 -5.609 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.211 3.308 -4.873 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.051 0.480 -4.303 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.885 -0.388 -6.618 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.531 0.194 -6.268 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.425 1.187 -7.247 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.083 0.710 -5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.548 2.289 -6.168 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.841 2.075 -4.426 1.00 0.00 H new ATOM 181 N TYR A 14 -3.646 4.116 -2.412 1.00 0.00 N ATOM 182 CA TYR A 14 -3.720 5.432 -1.717 1.00 0.00 C ATOM 183 C TYR A 14 -2.810 5.415 -0.486 1.00 0.00 C ATOM 184 O TYR A 14 -1.907 6.218 -0.360 1.00 0.00 O ATOM 185 CB TYR A 14 -5.163 5.690 -1.280 1.00 0.00 C ATOM 186 CG TYR A 14 -5.518 7.135 -1.531 1.00 0.00 C ATOM 187 CD1 TYR A 14 -5.844 7.564 -2.822 1.00 0.00 C ATOM 188 CD2 TYR A 14 -5.522 8.047 -0.468 1.00 0.00 C ATOM 189 CE1 TYR A 14 -6.174 8.904 -3.052 1.00 0.00 C ATOM 190 CE2 TYR A 14 -5.852 9.388 -0.698 1.00 0.00 C ATOM 191 CZ TYR A 14 -6.178 9.816 -1.991 1.00 0.00 C ATOM 192 OH TYR A 14 -6.505 11.138 -2.217 1.00 0.00 O ATOM 0 H TYR A 14 -4.545 3.664 -2.583 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.395 6.221 -2.395 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.842 5.038 -1.829 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.281 5.455 -0.222 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.841 6.861 -3.641 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.271 7.716 0.529 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.426 9.235 -4.049 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.855 10.092 0.121 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.460 11.635 -1.374 1.00 0.00 H new ATOM 202 N GLN A 15 -3.041 4.508 0.423 1.00 0.00 N ATOM 203 CA GLN A 15 -2.193 4.440 1.645 1.00 0.00 C ATOM 204 C GLN A 15 -0.854 3.784 1.304 1.00 0.00 C ATOM 205 O GLN A 15 0.142 3.995 1.967 1.00 0.00 O ATOM 206 CB GLN A 15 -2.906 3.600 2.706 1.00 0.00 C ATOM 207 CG GLN A 15 -3.349 4.503 3.858 1.00 0.00 C ATOM 208 CD GLN A 15 -2.639 4.078 5.144 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.444 4.254 5.279 1.00 0.00 O ATOM 210 NE2 GLN A 15 -3.330 3.523 6.103 1.00 0.00 N ATOM 0 H GLN A 15 -3.783 3.810 0.371 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.020 5.448 2.023 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.770 3.100 2.269 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.240 2.821 3.076 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.116 5.543 3.629 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.429 4.439 3.989 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.333 3.375 5.989 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.867 3.237 6.966 1.00 0.00 H new ATOM 219 N LEU A 16 -0.830 2.986 0.277 1.00 0.00 N ATOM 220 CA LEU A 16 0.427 2.299 -0.117 1.00 0.00 C ATOM 221 C LEU A 16 1.458 3.323 -0.597 1.00 0.00 C ATOM 222 O LEU A 16 2.648 3.085 -0.552 1.00 0.00 O ATOM 223 CB LEU A 16 0.115 1.327 -1.254 1.00 0.00 C ATOM 224 CG LEU A 16 0.831 0.005 -1.016 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.183 -1.057 -0.590 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.512 -0.430 -2.313 1.00 0.00 C ATOM 0 H LEU A 16 -1.636 2.778 -0.312 1.00 0.00 H new ATOM 0 HA LEU A 16 0.834 1.763 0.740 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.960 1.162 -1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.429 1.755 -2.206 1.00 0.00 H new ATOM 0 HG LEU A 16 1.576 0.125 -0.229 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.331 -2.003 -0.420 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.676 -0.741 0.329 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.928 -1.185 -1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.028 -1.377 -2.153 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.762 -0.553 -3.094 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.232 0.329 -2.618 1.00 0.00 H new ATOM 238 N GLU A 17 1.014 4.455 -1.068 1.00 0.00 N ATOM 239 CA GLU A 17 1.978 5.481 -1.561 1.00 0.00 C ATOM 240 C GLU A 17 2.375 6.425 -0.420 1.00 0.00 C ATOM 241 O GLU A 17 3.136 7.352 -0.613 1.00 0.00 O ATOM 242 CB GLU A 17 1.330 6.293 -2.684 1.00 0.00 C ATOM 243 CG GLU A 17 0.985 5.371 -3.853 1.00 0.00 C ATOM 244 CD GLU A 17 1.284 6.084 -5.173 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.301 6.752 -5.245 1.00 0.00 O ATOM 246 OE2 GLU A 17 0.487 5.952 -6.088 1.00 0.00 O ATOM 0 H GLU A 17 0.030 4.714 -1.133 1.00 0.00 H new ATOM 0 HA GLU A 17 2.869 4.977 -1.935 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.429 6.784 -2.317 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.009 7.079 -3.016 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.564 4.450 -3.786 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.067 5.090 -3.810 1.00 0.00 H new ATOM 253 N ASN A 18 1.878 6.198 0.765 1.00 0.00 N ATOM 254 CA ASN A 18 2.243 7.088 1.903 1.00 0.00 C ATOM 255 C ASN A 18 3.378 6.441 2.689 1.00 0.00 C ATOM 256 O ASN A 18 4.100 7.092 3.419 1.00 0.00 O ATOM 257 CB ASN A 18 1.032 7.284 2.817 1.00 0.00 C ATOM 258 CG ASN A 18 1.232 8.542 3.664 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.347 8.894 3.993 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.193 9.240 4.033 1.00 0.00 N ATOM 0 H ASN A 18 1.238 5.438 0.994 1.00 0.00 H new ATOM 0 HA ASN A 18 2.561 8.059 1.523 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.124 7.374 2.221 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.905 6.415 3.462 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.318 10.081 4.597 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.744 8.945 3.757 1.00 0.00 H new ATOM 267 N TYR A 19 3.529 5.158 2.543 1.00 0.00 N ATOM 268 CA TYR A 19 4.603 4.439 3.275 1.00 0.00 C ATOM 269 C TYR A 19 5.920 4.567 2.507 1.00 0.00 C ATOM 270 O TYR A 19 6.987 4.612 3.088 1.00 0.00 O ATOM 271 CB TYR A 19 4.212 2.968 3.395 1.00 0.00 C ATOM 272 CG TYR A 19 2.965 2.853 4.238 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.010 3.172 5.600 1.00 0.00 C ATOM 274 CD2 TYR A 19 1.763 2.437 3.655 1.00 0.00 C ATOM 275 CE1 TYR A 19 1.853 3.074 6.380 1.00 0.00 C ATOM 276 CE2 TYR A 19 0.604 2.337 4.436 1.00 0.00 C ATOM 277 CZ TYR A 19 0.649 2.656 5.797 1.00 0.00 C ATOM 278 OH TYR A 19 -0.492 2.559 6.567 1.00 0.00 O ATOM 0 H TYR A 19 2.949 4.571 1.943 1.00 0.00 H new ATOM 0 HA TYR A 19 4.731 4.868 4.269 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.037 2.544 2.406 1.00 0.00 H new ATOM 0 HB3 TYR A 19 5.025 2.399 3.847 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.938 3.494 6.049 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.729 2.193 2.603 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.887 3.320 7.431 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.324 2.014 3.987 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.959 3.420 6.570 1.00 0.00 H new ATOM 288 N CYS A 20 5.854 4.630 1.206 1.00 0.00 N ATOM 289 CA CYS A 20 7.101 4.761 0.402 1.00 0.00 C ATOM 290 C CYS A 20 7.525 6.229 0.366 1.00 0.00 C ATOM 291 O CYS A 20 6.708 7.125 0.458 1.00 0.00 O ATOM 292 CB CYS A 20 6.841 4.271 -1.025 1.00 0.00 C ATOM 293 SG CYS A 20 8.254 4.694 -2.075 1.00 0.00 S ATOM 0 H CYS A 20 4.990 4.596 0.665 1.00 0.00 H new ATOM 0 HA CYS A 20 7.892 4.162 0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.682 3.193 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.933 4.728 -1.418 1.00 0.00 H new ATOM 298 N ASN A 21 8.797 6.487 0.231 1.00 0.00 N ATOM 299 CA ASN A 21 9.266 7.900 0.188 1.00 0.00 C ATOM 300 C ASN A 21 9.681 8.256 -1.241 1.00 0.00 C ATOM 301 O ASN A 21 9.084 7.721 -2.161 1.00 0.00 O ATOM 302 CB ASN A 21 10.463 8.070 1.125 1.00 0.00 C ATOM 303 CG ASN A 21 10.045 8.906 2.335 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.787 10.087 2.213 1.00 0.00 O ATOM 305 ND2 ASN A 21 9.965 8.340 3.508 1.00 0.00 N ATOM 0 H ASN A 21 9.530 5.782 0.149 1.00 0.00 H new ATOM 0 HA ASN A 21 8.460 8.560 0.507 1.00 0.00 H new ATOM 0 HB2 ASN A 21 10.826 7.095 1.450 1.00 0.00 H new ATOM 0 HB3 ASN A 21 11.285 8.556 0.599 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.686 8.889 4.321 1.00 0.00 H new ATOM 0 HD22 ASN A 21 10.181 7.349 3.612 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N GLU B 1 -11.756 -1.120 -4.813 1.00 0.00 N ATOM 314 CA GLU B 1 -11.066 -1.008 -6.129 1.00 0.00 C ATOM 315 C GLU B 1 -10.308 -2.306 -6.422 1.00 0.00 C ATOM 316 O GLU B 1 -9.244 -2.548 -5.887 1.00 0.00 O ATOM 317 CB GLU B 1 -10.077 0.159 -6.089 1.00 0.00 C ATOM 318 CG GLU B 1 -10.841 1.471 -5.893 1.00 0.00 C ATOM 319 CD GLU B 1 -10.491 2.438 -7.027 1.00 0.00 C ATOM 320 OE1 GLU B 1 -9.388 2.344 -7.539 1.00 0.00 O ATOM 321 OE2 GLU B 1 -11.332 3.256 -7.361 1.00 0.00 O ATOM 0 H1 GLU B 1 -12.573 -0.477 -4.793 1.00 0.00 H new ATOM 0 H2 GLU B 1 -12.082 -2.098 -4.674 1.00 0.00 H new ATOM 0 H3 GLU B 1 -11.095 -0.864 -4.052 1.00 0.00 H new ATOM 0 HA GLU B 1 -11.805 -0.834 -6.911 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -9.363 0.017 -5.277 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -9.503 0.195 -7.015 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -11.914 1.281 -5.880 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -10.584 1.914 -4.931 1.00 0.00 H new ATOM 330 N VAL B 2 -10.846 -3.140 -7.268 1.00 0.00 N ATOM 331 CA VAL B 2 -10.155 -4.420 -7.596 1.00 0.00 C ATOM 332 C VAL B 2 -9.931 -5.222 -6.314 1.00 0.00 C ATOM 333 O VAL B 2 -9.158 -4.840 -5.457 1.00 0.00 O ATOM 334 CB VAL B 2 -8.808 -4.117 -8.252 1.00 0.00 C ATOM 335 CG1 VAL B 2 -8.140 -5.426 -8.677 1.00 0.00 C ATOM 336 CG2 VAL B 2 -9.028 -3.237 -9.484 1.00 0.00 C ATOM 0 H VAL B 2 -11.734 -2.991 -7.747 1.00 0.00 H new ATOM 0 HA VAL B 2 -10.771 -5.001 -8.283 1.00 0.00 H new ATOM 0 HB VAL B 2 -8.168 -3.596 -7.540 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -7.180 -5.209 -9.145 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -7.983 -6.056 -7.801 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -8.781 -5.947 -9.388 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -8.068 -3.020 -9.953 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -9.669 -3.759 -10.194 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -9.504 -2.304 -9.184 1.00 0.00 H new ATOM 346 N ASN B 3 -10.602 -6.333 -6.171 1.00 0.00 N ATOM 347 CA ASN B 3 -10.428 -7.157 -4.942 1.00 0.00 C ATOM 348 C ASN B 3 -9.027 -7.773 -4.931 1.00 0.00 C ATOM 349 O ASN B 3 -8.820 -8.876 -5.399 1.00 0.00 O ATOM 350 CB ASN B 3 -11.476 -8.273 -4.925 1.00 0.00 C ATOM 351 CG ASN B 3 -12.839 -7.696 -5.308 1.00 0.00 C ATOM 352 OD1 ASN B 3 -13.174 -7.619 -6.474 1.00 0.00 O ATOM 353 ND2 ASN B 3 -13.647 -7.283 -4.371 1.00 0.00 N ATOM 0 H ASN B 3 -11.263 -6.705 -6.853 1.00 0.00 H new ATOM 0 HA ASN B 3 -10.552 -6.526 -4.062 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -11.194 -9.062 -5.622 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -11.526 -8.725 -3.934 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -14.558 -6.896 -4.617 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -13.368 -7.347 -3.392 1.00 0.00 H new ATOM 360 N GLN B 4 -8.066 -7.070 -4.398 1.00 0.00 N ATOM 361 CA GLN B 4 -6.680 -7.617 -4.352 1.00 0.00 C ATOM 362 C GLN B 4 -6.416 -8.212 -2.968 1.00 0.00 C ATOM 363 O GLN B 4 -5.648 -9.142 -2.816 1.00 0.00 O ATOM 364 CB GLN B 4 -5.678 -6.490 -4.621 1.00 0.00 C ATOM 365 CG GLN B 4 -4.902 -6.794 -5.904 1.00 0.00 C ATOM 366 CD GLN B 4 -3.492 -6.212 -5.798 1.00 0.00 C ATOM 367 OE1 GLN B 4 -2.521 -6.943 -5.776 1.00 0.00 O ATOM 368 NE2 GLN B 4 -3.335 -4.918 -5.730 1.00 0.00 N ATOM 0 H GLN B 4 -8.180 -6.141 -3.993 1.00 0.00 H new ATOM 0 HA GLN B 4 -6.568 -8.392 -5.110 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -6.201 -5.539 -4.716 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -4.990 -6.392 -3.781 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -4.851 -7.871 -6.064 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -5.419 -6.368 -6.764 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -4.149 -4.304 -5.748 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -2.398 -4.521 -5.658 1.00 0.00 H new ATOM 377 N HIS B 5 -7.052 -7.684 -1.958 1.00 0.00 N ATOM 378 CA HIS B 5 -6.844 -8.219 -0.582 1.00 0.00 C ATOM 379 C HIS B 5 -5.350 -8.221 -0.247 1.00 0.00 C ATOM 380 O HIS B 5 -4.798 -9.227 0.154 1.00 0.00 O ATOM 381 CB HIS B 5 -7.383 -9.649 -0.502 1.00 0.00 C ATOM 382 CG HIS B 5 -8.885 -9.615 -0.435 1.00 0.00 C ATOM 383 ND1 HIS B 5 -9.663 -10.715 -0.760 1.00 0.00 N ATOM 384 CD2 HIS B 5 -9.766 -8.625 -0.080 1.00 0.00 C ATOM 385 CE1 HIS B 5 -10.952 -10.363 -0.594 1.00 0.00 C ATOM 386 NE2 HIS B 5 -11.070 -9.099 -0.181 1.00 0.00 N ATOM 0 H HIS B 5 -7.707 -6.905 -2.026 1.00 0.00 H new ATOM 0 HA HIS B 5 -7.374 -7.588 0.131 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -7.060 -10.220 -1.372 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -6.980 -10.152 0.377 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -9.489 -7.628 0.231 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -11.788 -11.023 -0.773 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -11.931 -8.590 0.018 1.00 0.00 H new ATOM 394 N LEU B 6 -4.692 -7.104 -0.401 1.00 0.00 N ATOM 395 CA LEU B 6 -3.237 -7.051 -0.082 1.00 0.00 C ATOM 396 C LEU B 6 -3.007 -7.636 1.313 1.00 0.00 C ATOM 397 O LEU B 6 -3.328 -7.024 2.312 1.00 0.00 O ATOM 398 CB LEU B 6 -2.759 -5.597 -0.105 1.00 0.00 C ATOM 399 CG LEU B 6 -2.744 -5.081 -1.544 1.00 0.00 C ATOM 400 CD1 LEU B 6 -2.177 -3.662 -1.570 1.00 0.00 C ATOM 401 CD2 LEU B 6 -1.870 -5.996 -2.406 1.00 0.00 C ATOM 0 H LEU B 6 -5.097 -6.229 -0.733 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.681 -7.627 -0.821 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.416 -4.979 0.506 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -1.761 -5.526 0.327 1.00 0.00 H new ATOM 0 HG LEU B 6 -3.760 -5.074 -1.938 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -2.166 -3.293 -2.596 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -2.799 -3.010 -0.957 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -1.161 -3.669 -1.176 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -1.859 -5.628 -3.432 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.853 -6.004 -2.013 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -2.274 -7.008 -2.388 1.00 0.00 H new ATOM 413 N CYS B 7 -2.459 -8.818 1.394 1.00 0.00 N ATOM 414 CA CYS B 7 -2.219 -9.431 2.732 1.00 0.00 C ATOM 415 C CYS B 7 -1.066 -10.433 2.646 1.00 0.00 C ATOM 416 O CYS B 7 -1.268 -11.603 2.386 1.00 0.00 O ATOM 417 CB CYS B 7 -3.485 -10.154 3.192 1.00 0.00 C ATOM 418 SG CYS B 7 -3.507 -10.242 5.000 1.00 0.00 S ATOM 0 H CYS B 7 -2.168 -9.383 0.596 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.962 -8.648 3.445 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.369 -9.627 2.832 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.518 -11.158 2.768 1.00 0.00 H new ATOM 423 N GLY B 8 0.139 -9.989 2.871 1.00 0.00 N ATOM 424 CA GLY B 8 1.298 -10.923 2.811 1.00 0.00 C ATOM 425 C GLY B 8 2.229 -10.527 1.663 1.00 0.00 C ATOM 426 O GLY B 8 2.729 -9.420 1.611 1.00 0.00 O ATOM 0 H GLY B 8 0.371 -9.021 3.094 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.842 -10.902 3.755 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.946 -11.945 2.669 1.00 0.00 H new ATOM 430 N SER B 9 2.471 -11.425 0.749 1.00 0.00 N ATOM 431 CA SER B 9 3.376 -11.107 -0.392 1.00 0.00 C ATOM 432 C SER B 9 2.689 -10.125 -1.341 1.00 0.00 C ATOM 433 O SER B 9 3.314 -9.240 -1.890 1.00 0.00 O ATOM 434 CB SER B 9 3.713 -12.393 -1.148 1.00 0.00 C ATOM 435 OG SER B 9 3.397 -13.514 -0.333 1.00 0.00 O ATOM 0 H SER B 9 2.081 -12.367 0.743 1.00 0.00 H new ATOM 0 HA SER B 9 4.292 -10.656 -0.009 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.151 -12.438 -2.081 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.771 -12.407 -1.411 1.00 0.00 H new ATOM 0 HG SER B 9 3.610 -14.340 -0.816 1.00 0.00 H new ATOM 441 N GLU B 10 1.408 -10.271 -1.544 1.00 0.00 N ATOM 442 CA GLU B 10 0.696 -9.336 -2.468 1.00 0.00 C ATOM 443 C GLU B 10 0.827 -7.905 -1.937 1.00 0.00 C ATOM 444 O GLU B 10 1.177 -6.995 -2.664 1.00 0.00 O ATOM 445 CB GLU B 10 -0.800 -9.689 -2.597 1.00 0.00 C ATOM 446 CG GLU B 10 -1.159 -10.920 -1.756 1.00 0.00 C ATOM 447 CD GLU B 10 -2.622 -11.297 -2.001 1.00 0.00 C ATOM 448 OE1 GLU B 10 -3.302 -10.544 -2.679 1.00 0.00 O ATOM 449 OE2 GLU B 10 -3.036 -12.332 -1.506 1.00 0.00 O ATOM 0 H GLU B 10 0.826 -10.990 -1.115 1.00 0.00 H new ATOM 0 HA GLU B 10 1.153 -9.425 -3.454 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -1.405 -8.840 -2.278 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -1.042 -9.878 -3.643 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -0.509 -11.755 -2.018 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -0.999 -10.710 -0.698 1.00 0.00 H new ATOM 456 N LEU B 11 0.558 -7.693 -0.677 1.00 0.00 N ATOM 457 CA LEU B 11 0.677 -6.317 -0.117 1.00 0.00 C ATOM 458 C LEU B 11 2.085 -5.788 -0.399 1.00 0.00 C ATOM 459 O LEU B 11 2.258 -4.757 -1.020 1.00 0.00 O ATOM 460 CB LEU B 11 0.429 -6.354 1.395 1.00 0.00 C ATOM 461 CG LEU B 11 0.908 -5.045 2.034 1.00 0.00 C ATOM 462 CD1 LEU B 11 0.394 -3.853 1.226 1.00 0.00 C ATOM 463 CD2 LEU B 11 0.373 -4.954 3.466 1.00 0.00 C ATOM 0 H LEU B 11 0.262 -8.410 -0.014 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.061 -5.662 -0.581 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.633 -6.499 1.595 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.955 -7.199 1.838 1.00 0.00 H new ATOM 0 HG LEU B 11 1.998 -5.029 2.045 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.738 -2.926 1.686 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.773 -3.914 0.206 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.696 -3.867 1.210 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.712 -4.024 3.923 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.717 -4.974 3.449 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.742 -5.799 4.047 1.00 0.00 H new ATOM 475 N VAL B 12 3.091 -6.490 0.044 1.00 0.00 N ATOM 476 CA VAL B 12 4.488 -6.035 -0.207 1.00 0.00 C ATOM 477 C VAL B 12 4.723 -5.948 -1.718 1.00 0.00 C ATOM 478 O VAL B 12 5.622 -5.274 -2.180 1.00 0.00 O ATOM 479 CB VAL B 12 5.469 -7.029 0.456 1.00 0.00 C ATOM 480 CG1 VAL B 12 6.392 -7.693 -0.578 1.00 0.00 C ATOM 481 CG2 VAL B 12 6.330 -6.273 1.465 1.00 0.00 C ATOM 0 H VAL B 12 3.006 -7.360 0.570 1.00 0.00 H new ATOM 0 HA VAL B 12 4.653 -5.048 0.224 1.00 0.00 H new ATOM 0 HB VAL B 12 4.884 -7.809 0.943 1.00 0.00 H new ATOM 0 HG11 VAL B 12 7.066 -8.384 -0.073 1.00 0.00 H new ATOM 0 HG12 VAL B 12 5.791 -8.239 -1.305 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.974 -6.927 -1.091 1.00 0.00 H new ATOM 0 HG21 VAL B 12 7.026 -6.964 1.939 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.889 -5.490 0.952 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.690 -5.824 2.225 1.00 0.00 H new ATOM 491 N GLU B 13 3.922 -6.627 -2.488 1.00 0.00 N ATOM 492 CA GLU B 13 4.098 -6.587 -3.962 1.00 0.00 C ATOM 493 C GLU B 13 3.648 -5.225 -4.485 1.00 0.00 C ATOM 494 O GLU B 13 4.217 -4.683 -5.414 1.00 0.00 O ATOM 495 CB GLU B 13 3.252 -7.687 -4.604 1.00 0.00 C ATOM 496 CG GLU B 13 4.145 -8.859 -5.012 1.00 0.00 C ATOM 497 CD GLU B 13 5.004 -9.295 -3.823 1.00 0.00 C ATOM 498 OE1 GLU B 13 5.885 -8.540 -3.445 1.00 0.00 O ATOM 499 OE2 GLU B 13 4.768 -10.378 -3.313 1.00 0.00 O ATOM 0 H GLU B 13 3.152 -7.209 -2.158 1.00 0.00 H new ATOM 0 HA GLU B 13 5.147 -6.745 -4.212 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.489 -8.027 -3.904 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.731 -7.294 -5.477 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.532 -9.693 -5.355 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.783 -8.568 -5.846 1.00 0.00 H new ATOM 506 N ALA B 14 2.631 -4.664 -3.892 1.00 0.00 N ATOM 507 CA ALA B 14 2.141 -3.335 -4.348 1.00 0.00 C ATOM 508 C ALA B 14 3.155 -2.260 -3.955 1.00 0.00 C ATOM 509 O ALA B 14 3.466 -1.374 -4.725 1.00 0.00 O ATOM 510 CB ALA B 14 0.795 -3.035 -3.686 1.00 0.00 C ATOM 0 H ALA B 14 2.118 -5.070 -3.110 1.00 0.00 H new ATOM 0 HA ALA B 14 2.019 -3.342 -5.431 1.00 0.00 H new ATOM 0 HB1 ALA B 14 0.435 -2.062 -4.019 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.074 -3.803 -3.964 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.916 -3.026 -2.603 1.00 0.00 H new ATOM 516 N LEU B 15 3.673 -2.330 -2.759 1.00 0.00 N ATOM 517 CA LEU B 15 4.666 -1.315 -2.317 1.00 0.00 C ATOM 518 C LEU B 15 5.959 -1.508 -3.103 1.00 0.00 C ATOM 519 O LEU B 15 6.699 -0.575 -3.341 1.00 0.00 O ATOM 520 CB LEU B 15 4.930 -1.480 -0.820 1.00 0.00 C ATOM 521 CG LEU B 15 3.721 -0.960 -0.044 1.00 0.00 C ATOM 522 CD1 LEU B 15 3.667 -1.608 1.336 1.00 0.00 C ATOM 523 CD2 LEU B 15 3.828 0.558 0.108 1.00 0.00 C ATOM 0 H LEU B 15 3.450 -3.048 -2.069 1.00 0.00 H new ATOM 0 HA LEU B 15 4.280 -0.312 -2.499 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.108 -2.529 -0.582 1.00 0.00 H new ATOM 0 HB3 LEU B 15 5.827 -0.931 -0.533 1.00 0.00 H new ATOM 0 HG LEU B 15 2.812 -1.210 -0.590 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.802 -1.231 1.881 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.584 -2.689 1.227 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.576 -1.367 1.887 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.966 0.930 0.662 1.00 0.00 H new ATOM 0 HD22 LEU B 15 4.741 0.806 0.649 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.853 1.022 -0.878 1.00 0.00 H new ATOM 535 N GLU B 16 6.228 -2.711 -3.526 1.00 0.00 N ATOM 536 CA GLU B 16 7.463 -2.958 -4.317 1.00 0.00 C ATOM 537 C GLU B 16 7.382 -2.139 -5.603 1.00 0.00 C ATOM 538 O GLU B 16 8.377 -1.850 -6.237 1.00 0.00 O ATOM 539 CB GLU B 16 7.560 -4.444 -4.663 1.00 0.00 C ATOM 540 CG GLU B 16 9.016 -4.810 -4.950 1.00 0.00 C ATOM 541 CD GLU B 16 9.557 -5.684 -3.816 1.00 0.00 C ATOM 542 OE1 GLU B 16 9.861 -5.139 -2.768 1.00 0.00 O ATOM 543 OE2 GLU B 16 9.656 -6.883 -4.016 1.00 0.00 O ATOM 0 H GLU B 16 5.647 -3.532 -3.358 1.00 0.00 H new ATOM 0 HA GLU B 16 8.342 -2.669 -3.741 1.00 0.00 H new ATOM 0 HB2 GLU B 16 7.179 -5.045 -3.838 1.00 0.00 H new ATOM 0 HB3 GLU B 16 6.941 -4.667 -5.532 1.00 0.00 H new ATOM 0 HG2 GLU B 16 9.088 -5.342 -5.899 1.00 0.00 H new ATOM 0 HG3 GLU B 16 9.617 -3.906 -5.045 1.00 0.00 H new ATOM 550 N LEU B 17 6.193 -1.761 -5.990 1.00 0.00 N ATOM 551 CA LEU B 17 6.027 -0.957 -7.231 1.00 0.00 C ATOM 552 C LEU B 17 6.095 0.533 -6.888 1.00 0.00 C ATOM 553 O LEU B 17 6.943 1.248 -7.382 1.00 0.00 O ATOM 554 CB LEU B 17 4.671 -1.272 -7.868 1.00 0.00 C ATOM 555 CG LEU B 17 4.827 -1.352 -9.388 1.00 0.00 C ATOM 556 CD1 LEU B 17 5.278 0.005 -9.929 1.00 0.00 C ATOM 557 CD2 LEU B 17 5.874 -2.413 -9.737 1.00 0.00 C ATOM 0 H LEU B 17 5.327 -1.977 -5.496 1.00 0.00 H new ATOM 0 HA LEU B 17 6.824 -1.205 -7.932 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.286 -2.216 -7.481 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.946 -0.501 -7.606 1.00 0.00 H new ATOM 0 HG LEU B 17 3.871 -1.621 -9.837 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.389 -0.054 -11.012 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.533 0.761 -9.681 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.234 0.276 -9.481 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.986 -2.471 -10.820 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.829 -2.143 -9.287 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.553 -3.381 -9.353 1.00 0.00 H new ATOM 569 N VAL B 18 5.212 1.010 -6.048 1.00 0.00 N ATOM 570 CA VAL B 18 5.248 2.461 -5.689 1.00 0.00 C ATOM 571 C VAL B 18 6.689 2.858 -5.403 1.00 0.00 C ATOM 572 O VAL B 18 7.202 3.824 -5.932 1.00 0.00 O ATOM 573 CB VAL B 18 4.423 2.753 -4.430 1.00 0.00 C ATOM 574 CG1 VAL B 18 3.802 4.143 -4.546 1.00 0.00 C ATOM 575 CG2 VAL B 18 3.311 1.725 -4.261 1.00 0.00 C ATOM 0 H VAL B 18 4.475 0.465 -5.599 1.00 0.00 H new ATOM 0 HA VAL B 18 4.830 3.024 -6.523 1.00 0.00 H new ATOM 0 HB VAL B 18 5.083 2.703 -3.564 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.214 4.355 -3.653 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.592 4.887 -4.645 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.156 4.181 -5.423 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.739 1.952 -3.361 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.651 1.757 -5.128 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.746 0.730 -4.172 1.00 0.00 H new ATOM 585 N CYS B 19 7.343 2.120 -4.553 1.00 0.00 N ATOM 586 CA CYS B 19 8.746 2.450 -4.211 1.00 0.00 C ATOM 587 C CYS B 19 9.690 1.851 -5.256 1.00 0.00 C ATOM 588 O CYS B 19 10.279 2.555 -6.052 1.00 0.00 O ATOM 589 CB CYS B 19 9.080 1.880 -2.831 1.00 0.00 C ATOM 590 SG CYS B 19 9.593 3.222 -1.729 1.00 0.00 S ATOM 0 H CYS B 19 6.962 1.300 -4.080 1.00 0.00 H new ATOM 0 HA CYS B 19 8.869 3.533 -4.198 1.00 0.00 H new ATOM 0 HB2 CYS B 19 8.211 1.368 -2.418 1.00 0.00 H new ATOM 0 HB3 CYS B 19 9.876 1.140 -2.915 1.00 0.00 H new ATOM 595 N GLY B 20 9.840 0.554 -5.257 1.00 0.00 N ATOM 596 CA GLY B 20 10.749 -0.091 -6.250 1.00 0.00 C ATOM 597 C GLY B 20 12.041 -0.517 -5.551 1.00 0.00 C ATOM 598 O GLY B 20 12.029 -1.333 -4.650 1.00 0.00 O ATOM 0 H GLY B 20 9.374 -0.087 -4.615 1.00 0.00 H new ATOM 0 HA2 GLY B 20 10.262 -0.957 -6.697 1.00 0.00 H new ATOM 0 HA3 GLY B 20 10.972 0.603 -7.060 1.00 0.00 H new ATOM 602 N GLU B 21 13.154 0.030 -5.953 1.00 0.00 N ATOM 603 CA GLU B 21 14.443 -0.343 -5.307 1.00 0.00 C ATOM 604 C GLU B 21 14.646 0.520 -4.059 1.00 0.00 C ATOM 605 O GLU B 21 15.442 0.203 -3.197 1.00 0.00 O ATOM 606 CB GLU B 21 15.593 -0.106 -6.285 1.00 0.00 C ATOM 607 CG GLU B 21 15.561 1.345 -6.770 1.00 0.00 C ATOM 608 CD GLU B 21 15.574 1.375 -8.299 1.00 0.00 C ATOM 609 OE1 GLU B 21 16.656 1.375 -8.864 1.00 0.00 O ATOM 610 OE2 GLU B 21 14.502 1.399 -8.881 1.00 0.00 O ATOM 0 H GLU B 21 13.227 0.719 -6.701 1.00 0.00 H new ATOM 0 HA GLU B 21 14.422 -1.396 -5.026 1.00 0.00 H new ATOM 0 HB2 GLU B 21 16.546 -0.317 -5.800 1.00 0.00 H new ATOM 0 HB3 GLU B 21 15.509 -0.786 -7.133 1.00 0.00 H new ATOM 0 HG2 GLU B 21 14.669 1.845 -6.394 1.00 0.00 H new ATOM 0 HG3 GLU B 21 16.420 1.889 -6.378 1.00 0.00 H new ATOM 617 N ARG B 22 13.934 1.608 -3.958 1.00 0.00 N ATOM 618 CA ARG B 22 14.085 2.490 -2.768 1.00 0.00 C ATOM 619 C ARG B 22 13.582 1.756 -1.523 1.00 0.00 C ATOM 620 O ARG B 22 14.012 2.020 -0.419 1.00 0.00 O ATOM 621 CB ARG B 22 13.262 3.767 -2.972 1.00 0.00 C ATOM 622 CG ARG B 22 13.911 4.626 -4.057 1.00 0.00 C ATOM 623 CD ARG B 22 15.222 5.213 -3.533 1.00 0.00 C ATOM 624 NE ARG B 22 15.091 6.699 -3.407 1.00 0.00 N ATOM 625 CZ ARG B 22 14.614 7.424 -4.388 1.00 0.00 C ATOM 626 NH1 ARG B 22 14.417 6.904 -5.572 1.00 0.00 N ATOM 627 NH2 ARG B 22 14.389 8.696 -4.198 1.00 0.00 N ATOM 0 H ARG B 22 13.254 1.924 -4.649 1.00 0.00 H new ATOM 0 HA ARG B 22 15.136 2.750 -2.639 1.00 0.00 H new ATOM 0 HB2 ARG B 22 12.241 3.512 -3.257 1.00 0.00 H new ATOM 0 HB3 ARG B 22 13.202 4.326 -2.038 1.00 0.00 H new ATOM 0 HG2 ARG B 22 14.100 4.024 -4.946 1.00 0.00 H new ATOM 0 HG3 ARG B 22 13.235 5.428 -4.353 1.00 0.00 H new ATOM 0 HD2 ARG B 22 15.467 4.776 -2.565 1.00 0.00 H new ATOM 0 HD3 ARG B 22 16.039 4.966 -4.210 1.00 0.00 H new ATOM 0 HE ARG B 22 15.379 7.155 -2.541 1.00 0.00 H new ATOM 0 HH11 ARG B 22 14.635 5.922 -5.741 1.00 0.00 H new ATOM 0 HH12 ARG B 22 14.045 7.480 -6.327 1.00 0.00 H new ATOM 0 HH21 ARG B 22 14.585 9.119 -3.290 1.00 0.00 H new ATOM 0 HH22 ARG B 22 14.018 9.267 -4.957 1.00 0.00 H new ATOM 641 N GLY B 23 12.672 0.837 -1.694 1.00 0.00 N ATOM 642 CA GLY B 23 12.140 0.089 -0.521 1.00 0.00 C ATOM 643 C GLY B 23 11.289 1.026 0.338 1.00 0.00 C ATOM 644 O GLY B 23 11.501 2.221 0.366 1.00 0.00 O ATOM 0 H GLY B 23 12.274 0.572 -2.595 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.541 -0.758 -0.857 1.00 0.00 H new ATOM 0 HA3 GLY B 23 12.962 -0.316 0.069 1.00 0.00 H new ATOM 648 N PHE B 24 10.326 0.495 1.041 1.00 0.00 N ATOM 649 CA PHE B 24 9.461 1.358 1.900 1.00 0.00 C ATOM 650 C PHE B 24 9.646 0.957 3.365 1.00 0.00 C ATOM 651 O PHE B 24 10.561 0.236 3.708 1.00 0.00 O ATOM 652 CB PHE B 24 7.992 1.185 1.495 1.00 0.00 C ATOM 653 CG PHE B 24 7.776 -0.191 0.916 1.00 0.00 C ATOM 654 CD1 PHE B 24 8.186 -0.457 -0.391 1.00 0.00 C ATOM 655 CD2 PHE B 24 7.167 -1.190 1.680 1.00 0.00 C ATOM 656 CE1 PHE B 24 7.988 -1.728 -0.942 1.00 0.00 C ATOM 657 CE2 PHE B 24 6.966 -2.464 1.131 1.00 0.00 C ATOM 658 CZ PHE B 24 7.377 -2.731 -0.182 1.00 0.00 C ATOM 0 H PHE B 24 10.100 -0.499 1.059 1.00 0.00 H new ATOM 0 HA PHE B 24 9.744 2.403 1.770 1.00 0.00 H new ATOM 0 HB2 PHE B 24 7.348 1.329 2.362 1.00 0.00 H new ATOM 0 HB3 PHE B 24 7.716 1.944 0.763 1.00 0.00 H new ATOM 0 HD1 PHE B 24 8.656 0.318 -0.978 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.852 -0.981 2.692 1.00 0.00 H new ATOM 0 HE1 PHE B 24 8.307 -1.934 -1.953 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.495 -3.238 1.719 1.00 0.00 H new ATOM 0 HZ PHE B 24 7.222 -3.712 -0.607 1.00 0.00 H new ATOM 668 N PHE B 25 8.791 1.423 4.234 1.00 0.00 N ATOM 669 CA PHE B 25 8.929 1.067 5.673 1.00 0.00 C ATOM 670 C PHE B 25 8.542 -0.398 5.882 1.00 0.00 C ATOM 671 O PHE B 25 9.129 -1.097 6.684 1.00 0.00 O ATOM 672 CB PHE B 25 8.015 1.964 6.513 1.00 0.00 C ATOM 673 CG PHE B 25 8.694 3.289 6.758 1.00 0.00 C ATOM 674 CD1 PHE B 25 8.904 4.176 5.696 1.00 0.00 C ATOM 675 CD2 PHE B 25 9.117 3.631 8.049 1.00 0.00 C ATOM 676 CE1 PHE B 25 9.535 5.403 5.924 1.00 0.00 C ATOM 677 CE2 PHE B 25 9.748 4.859 8.277 1.00 0.00 C ATOM 678 CZ PHE B 25 9.957 5.746 7.213 1.00 0.00 C ATOM 0 H PHE B 25 8.005 2.033 4.010 1.00 0.00 H new ATOM 0 HA PHE B 25 9.964 1.213 5.982 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.067 2.119 5.998 1.00 0.00 H new ATOM 0 HB3 PHE B 25 7.786 1.480 7.462 1.00 0.00 H new ATOM 0 HD1 PHE B 25 8.579 3.913 4.700 1.00 0.00 H new ATOM 0 HD2 PHE B 25 8.956 2.947 8.869 1.00 0.00 H new ATOM 0 HE1 PHE B 25 9.697 6.087 5.104 1.00 0.00 H new ATOM 0 HE2 PHE B 25 10.074 5.123 9.272 1.00 0.00 H new ATOM 0 HZ PHE B 25 10.444 6.694 7.388 1.00 0.00 H new ATOM 688 N TYR B 26 7.556 -0.868 5.169 1.00 0.00 N ATOM 689 CA TYR B 26 7.132 -2.288 5.330 1.00 0.00 C ATOM 690 C TYR B 26 7.987 -3.187 4.434 1.00 0.00 C ATOM 691 O TYR B 26 7.508 -3.754 3.472 1.00 0.00 O ATOM 692 CB TYR B 26 5.661 -2.424 4.935 1.00 0.00 C ATOM 693 CG TYR B 26 5.193 -3.833 5.202 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.160 -4.324 6.513 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.792 -4.651 4.138 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.725 -5.631 6.762 1.00 0.00 C ATOM 697 CE2 TYR B 26 4.358 -5.959 4.386 1.00 0.00 C ATOM 698 CZ TYR B 26 4.324 -6.448 5.697 1.00 0.00 C ATOM 699 OH TYR B 26 3.896 -7.737 5.941 1.00 0.00 O ATOM 0 H TYR B 26 7.026 -0.331 4.483 1.00 0.00 H new ATOM 0 HA TYR B 26 7.262 -2.590 6.369 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.055 -1.716 5.500 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.533 -2.182 3.880 1.00 0.00 H new ATOM 0 HD1 TYR B 26 5.471 -3.694 7.333 1.00 0.00 H new ATOM 0 HD2 TYR B 26 4.818 -4.273 3.127 1.00 0.00 H new ATOM 0 HE1 TYR B 26 4.699 -6.009 7.773 1.00 0.00 H new ATOM 0 HE2 TYR B 26 4.050 -6.590 3.566 1.00 0.00 H new ATOM 0 HH TYR B 26 3.653 -8.167 5.094 1.00 0.00 H new ATOM 709 N GLU B 27 9.248 -3.326 4.741 1.00 0.00 N ATOM 710 CA GLU B 27 10.126 -4.191 3.902 1.00 0.00 C ATOM 711 C GLU B 27 11.214 -4.824 4.779 1.00 0.00 C ATOM 712 O GLU B 27 12.092 -4.135 5.261 1.00 0.00 O ATOM 713 CB GLU B 27 10.785 -3.341 2.814 1.00 0.00 C ATOM 714 CG GLU B 27 9.920 -3.370 1.552 1.00 0.00 C ATOM 715 CD GLU B 27 10.509 -4.365 0.552 1.00 0.00 C ATOM 716 OE1 GLU B 27 11.696 -4.275 0.285 1.00 0.00 O ATOM 717 OE2 GLU B 27 9.765 -5.203 0.071 1.00 0.00 O ATOM 0 H GLU B 27 9.708 -2.879 5.535 1.00 0.00 H new ATOM 0 HA GLU B 27 9.527 -4.977 3.442 1.00 0.00 H new ATOM 0 HB2 GLU B 27 10.906 -2.315 3.162 1.00 0.00 H new ATOM 0 HB3 GLU B 27 11.782 -3.722 2.594 1.00 0.00 H new ATOM 0 HG2 GLU B 27 8.899 -3.654 1.805 1.00 0.00 H new ATOM 0 HG3 GLU B 27 9.873 -2.376 1.107 1.00 0.00 H new ATOM 724 N PRO B 28 11.127 -6.119 4.962 1.00 0.00 N ATOM 725 CA PRO B 28 12.094 -6.890 5.778 1.00 0.00 C ATOM 726 C PRO B 28 13.508 -6.728 5.216 1.00 0.00 C ATOM 727 O PRO B 28 13.985 -7.552 4.461 1.00 0.00 O ATOM 728 CB PRO B 28 11.649 -8.355 5.690 1.00 0.00 C ATOM 729 CG PRO B 28 10.375 -8.402 4.825 1.00 0.00 C ATOM 730 CD PRO B 28 10.064 -6.968 4.378 1.00 0.00 C ATOM 0 HA PRO B 28 12.114 -6.542 6.811 1.00 0.00 H new ATOM 0 HB2 PRO B 28 12.435 -8.968 5.249 1.00 0.00 H new ATOM 0 HB3 PRO B 28 11.452 -8.756 6.684 1.00 0.00 H new ATOM 0 HG2 PRO B 28 10.523 -9.049 3.960 1.00 0.00 H new ATOM 0 HG3 PRO B 28 9.542 -8.815 5.393 1.00 0.00 H new ATOM 0 HD2 PRO B 28 10.057 -6.891 3.291 1.00 0.00 H new ATOM 0 HD3 PRO B 28 9.080 -6.656 4.726 1.00 0.00 H new ATOM 738 N LYS B 29 14.181 -5.669 5.577 1.00 0.00 N ATOM 739 CA LYS B 29 15.562 -5.454 5.064 1.00 0.00 C ATOM 740 C LYS B 29 16.253 -4.370 5.895 1.00 0.00 C ATOM 741 O LYS B 29 15.845 -4.169 7.027 1.00 0.00 O ATOM 742 CB LYS B 29 15.500 -5.011 3.601 1.00 0.00 C ATOM 743 CG LYS B 29 14.451 -3.908 3.445 1.00 0.00 C ATOM 744 CD LYS B 29 15.058 -2.729 2.683 1.00 0.00 C ATOM 745 CE LYS B 29 15.833 -1.836 3.654 1.00 0.00 C ATOM 746 NZ LYS B 29 17.275 -1.830 3.282 1.00 0.00 N ATOM 0 H LYS B 29 13.833 -4.944 6.205 1.00 0.00 H new ATOM 0 HA LYS B 29 16.125 -6.384 5.139 1.00 0.00 H new ATOM 0 HB2 LYS B 29 16.476 -4.648 3.278 1.00 0.00 H new ATOM 0 HB3 LYS B 29 15.249 -5.859 2.964 1.00 0.00 H new ATOM 0 HG2 LYS B 29 13.582 -4.291 2.910 1.00 0.00 H new ATOM 0 HG3 LYS B 29 14.104 -3.581 4.425 1.00 0.00 H new ATOM 0 HD2 LYS B 29 15.722 -3.093 1.899 1.00 0.00 H new ATOM 0 HD3 LYS B 29 14.271 -2.155 2.194 1.00 0.00 H new ATOM 0 HE2 LYS B 29 15.436 -0.821 3.627 1.00 0.00 H new ATOM 0 HE3 LYS B 29 15.711 -2.199 4.674 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 17.801 -1.223 3.942 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 17.650 -2.799 3.329 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 17.382 -1.464 2.315 1.00 0.00 H new TER 760 LYS B 29