USER MOD reduce.3.24.130724 H: found=0, std=0, add=522, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 519 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -163:sc= -0.377 (180deg=-1.26!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 148:sc= 0.424 (180deg=0.0536) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 100:sc= -0.0541 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.199 USER MOD Single : A 12 ASN : amide:sc= -0.0137 X(o=-0.014,f=-0.014) USER MOD Single : A 13 HIS : no HD1:sc=-0.00358 X(o=-0.0036,f=-0.1) USER MOD Single : A 14 CYS SG : rot 140:sc= -0.364 USER MOD Single : A 16 MET CE :methyl 180:sc= -0.0682 (180deg=-0.0682) USER MOD Single : A 19 THR OG1 : rot -72:sc= 0.189 USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -0.161 (180deg=-0.535) USER MOD Single : A 23 LYS NZ :NH3+ 172:sc= 1.27 (180deg=1.2) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= 1.27 (180deg=1.14) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -159:sc= -0.123 (180deg=-0.497) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0765 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.0432 X(o=-0.043,f=-0.42) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.241 6.815 3.003 1.00 0.00 N ATOM 2 CA MET A 1 9.435 7.945 2.082 1.00 0.00 C ATOM 3 C MET A 1 8.840 7.661 0.702 1.00 0.00 C ATOM 4 O MET A 1 9.299 8.249 -0.279 1.00 0.00 O ATOM 5 CB MET A 1 10.927 8.314 1.976 1.00 0.00 C ATOM 6 CG MET A 1 11.661 8.442 3.318 1.00 0.00 C ATOM 7 SD MET A 1 13.451 8.275 3.164 1.00 0.00 S ATOM 8 CE MET A 1 13.823 7.583 4.791 1.00 0.00 C ATOM 0 H1 MET A 1 9.387 7.136 3.981 1.00 0.00 H new ATOM 0 H2 MET A 1 8.274 6.446 2.901 1.00 0.00 H new ATOM 0 H3 MET A 1 9.924 6.063 2.779 1.00 0.00 H new ATOM 0 HA MET A 1 8.900 8.800 2.495 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.431 7.558 1.374 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.015 9.259 1.440 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.429 9.410 3.761 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.289 7.680 4.003 1.00 0.00 H new ATOM 0 HE1 MET A 1 14.896 7.412 4.877 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.503 8.281 5.565 1.00 0.00 H new ATOM 0 HE3 MET A 1 13.294 6.638 4.914 1.00 0.00 H new ATOM 18 N LEU A 2 7.853 6.761 0.593 1.00 0.00 N ATOM 19 CA LEU A 2 7.202 6.425 -0.668 1.00 0.00 C ATOM 20 C LEU A 2 5.704 6.556 -0.438 1.00 0.00 C ATOM 21 O LEU A 2 5.226 6.380 0.692 1.00 0.00 O ATOM 22 CB LEU A 2 7.592 5.017 -1.146 1.00 0.00 C ATOM 23 CG LEU A 2 9.085 4.864 -1.515 1.00 0.00 C ATOM 24 CD1 LEU A 2 9.433 3.385 -1.716 1.00 0.00 C ATOM 25 CD2 LEU A 2 9.488 5.656 -2.759 1.00 0.00 C ATOM 0 H LEU A 2 7.484 6.243 1.391 1.00 0.00 H new ATOM 0 HA LEU A 2 7.522 7.100 -1.462 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.347 4.299 -0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.986 4.760 -2.015 1.00 0.00 H new ATOM 0 HG LEU A 2 9.648 5.276 -0.678 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.488 3.291 -1.976 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.236 2.836 -0.795 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.823 2.974 -2.521 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.548 5.503 -2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.904 5.314 -3.613 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.300 6.717 -2.592 1.00 0.00 H new ATOM 37 N LYS A 3 4.953 6.834 -1.499 1.00 0.00 N ATOM 38 CA LYS A 3 3.514 7.028 -1.441 1.00 0.00 C ATOM 39 C LYS A 3 2.850 6.196 -2.519 1.00 0.00 C ATOM 40 O LYS A 3 3.014 6.483 -3.703 1.00 0.00 O ATOM 41 CB LYS A 3 3.203 8.521 -1.612 1.00 0.00 C ATOM 42 CG LYS A 3 3.798 9.366 -0.477 1.00 0.00 C ATOM 43 CD LYS A 3 3.500 10.855 -0.679 1.00 0.00 C ATOM 44 CE LYS A 3 4.713 11.727 -0.352 1.00 0.00 C ATOM 45 NZ LYS A 3 5.165 11.610 1.049 1.00 0.00 N ATOM 0 H LYS A 3 5.337 6.932 -2.439 1.00 0.00 H new ATOM 0 HA LYS A 3 3.124 6.704 -0.476 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.599 8.867 -2.567 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.123 8.665 -1.643 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.388 9.037 0.478 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.876 9.211 -0.432 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.196 11.028 -1.711 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.662 11.147 -0.047 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.535 11.454 -1.014 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.468 12.769 -0.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.989 12.226 1.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.396 11.897 1.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.429 10.624 1.247 1.00 0.00 H new ATOM 59 N LEU A 4 2.144 5.150 -2.101 1.00 0.00 N ATOM 60 CA LEU A 4 1.428 4.234 -2.968 1.00 0.00 C ATOM 61 C LEU A 4 -0.046 4.624 -2.910 1.00 0.00 C ATOM 62 O LEU A 4 -0.650 4.533 -1.843 1.00 0.00 O ATOM 63 CB LEU A 4 1.657 2.814 -2.420 1.00 0.00 C ATOM 64 CG LEU A 4 0.975 1.698 -3.230 1.00 0.00 C ATOM 65 CD1 LEU A 4 1.709 1.466 -4.554 1.00 0.00 C ATOM 66 CD2 LEU A 4 0.979 0.412 -2.397 1.00 0.00 C ATOM 0 H LEU A 4 2.055 4.913 -1.113 1.00 0.00 H new ATOM 0 HA LEU A 4 1.766 4.271 -4.004 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.729 2.619 -2.389 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.295 2.772 -1.393 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.050 1.992 -3.458 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.211 0.673 -5.112 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.699 2.384 -5.141 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.740 1.175 -4.352 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.498 -0.388 -2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.007 0.129 -2.170 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.435 0.579 -1.467 1.00 0.00 H new ATOM 78 N LYS A 5 -0.621 5.151 -3.991 1.00 0.00 N ATOM 79 CA LYS A 5 -2.034 5.519 -4.021 1.00 0.00 C ATOM 80 C LYS A 5 -2.763 4.264 -4.509 1.00 0.00 C ATOM 81 O LYS A 5 -2.238 3.566 -5.378 1.00 0.00 O ATOM 82 CB LYS A 5 -2.244 6.767 -4.889 1.00 0.00 C ATOM 83 CG LYS A 5 -3.520 7.491 -4.443 1.00 0.00 C ATOM 84 CD LYS A 5 -3.821 8.726 -5.293 1.00 0.00 C ATOM 85 CE LYS A 5 -5.197 9.300 -4.953 1.00 0.00 C ATOM 86 NZ LYS A 5 -5.144 10.300 -3.873 1.00 0.00 N ATOM 0 H LYS A 5 -0.124 5.333 -4.863 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.433 5.810 -3.049 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.386 7.433 -4.801 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.322 6.484 -5.939 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.363 6.802 -4.498 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.419 7.788 -3.399 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.055 9.483 -5.125 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.783 8.463 -6.350 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.626 9.757 -5.845 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.862 8.488 -4.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.885 11.014 -4.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.297 9.831 -2.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.212 10.762 -3.873 1.00 0.00 H new ATOM 100 N VAL A 6 -3.910 3.915 -3.930 1.00 0.00 N ATOM 101 CA VAL A 6 -4.669 2.714 -4.286 1.00 0.00 C ATOM 102 C VAL A 6 -5.951 3.104 -5.029 1.00 0.00 C ATOM 103 O VAL A 6 -6.494 4.193 -4.820 1.00 0.00 O ATOM 104 CB VAL A 6 -4.911 1.886 -2.998 1.00 0.00 C ATOM 105 CG1 VAL A 6 -5.549 0.519 -3.291 1.00 0.00 C ATOM 106 CG2 VAL A 6 -3.602 1.623 -2.223 1.00 0.00 C ATOM 0 H VAL A 6 -4.346 4.465 -3.190 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.113 2.080 -4.977 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.590 2.492 -2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.697 -0.021 -2.356 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.511 0.664 -3.783 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.892 -0.057 -3.942 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.820 1.040 -1.328 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.909 1.070 -2.857 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.152 2.573 -1.936 1.00 0.00 H new ATOM 116 N GLU A 7 -6.454 2.216 -5.889 1.00 0.00 N ATOM 117 CA GLU A 7 -7.646 2.351 -6.714 1.00 0.00 C ATOM 118 C GLU A 7 -8.345 0.986 -6.776 1.00 0.00 C ATOM 119 O GLU A 7 -7.948 0.082 -7.519 1.00 0.00 O ATOM 120 CB GLU A 7 -7.279 2.871 -8.118 1.00 0.00 C ATOM 121 CG GLU A 7 -6.762 4.313 -8.047 1.00 0.00 C ATOM 122 CD GLU A 7 -6.455 4.927 -9.408 1.00 0.00 C ATOM 123 OE1 GLU A 7 -7.395 5.238 -10.172 1.00 0.00 O ATOM 124 OE2 GLU A 7 -5.264 5.087 -9.761 1.00 0.00 O ATOM 0 H GLU A 7 -5.999 1.315 -6.034 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.327 3.082 -6.278 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -6.518 2.229 -8.561 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -8.153 2.825 -8.768 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.504 4.930 -7.540 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.859 4.335 -7.437 1.00 0.00 H new ATOM 131 N GLY A 8 -9.391 0.817 -5.971 1.00 0.00 N ATOM 132 CA GLY A 8 -10.179 -0.403 -5.902 1.00 0.00 C ATOM 133 C GLY A 8 -11.123 -0.303 -4.715 1.00 0.00 C ATOM 134 O GLY A 8 -12.323 -0.068 -4.895 1.00 0.00 O ATOM 0 H GLY A 8 -9.719 1.544 -5.335 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -10.744 -0.541 -6.824 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.526 -1.269 -5.795 1.00 0.00 H new ATOM 138 N MET A 9 -10.572 -0.476 -3.512 1.00 0.00 N ATOM 139 CA MET A 9 -11.266 -0.414 -2.231 1.00 0.00 C ATOM 140 C MET A 9 -10.319 0.246 -1.227 1.00 0.00 C ATOM 141 O MET A 9 -9.096 0.113 -1.353 1.00 0.00 O ATOM 142 CB MET A 9 -11.665 -1.816 -1.729 1.00 0.00 C ATOM 143 CG MET A 9 -12.749 -2.511 -2.563 1.00 0.00 C ATOM 144 SD MET A 9 -12.183 -3.321 -4.087 1.00 0.00 S ATOM 145 CE MET A 9 -13.785 -3.831 -4.764 1.00 0.00 C ATOM 0 H MET A 9 -9.577 -0.673 -3.403 1.00 0.00 H new ATOM 0 HA MET A 9 -12.186 0.159 -2.345 1.00 0.00 H new ATOM 0 HB2 MET A 9 -10.777 -2.448 -1.713 1.00 0.00 H new ATOM 0 HB3 MET A 9 -12.015 -1.733 -0.700 1.00 0.00 H new ATOM 0 HG2 MET A 9 -13.237 -3.258 -1.938 1.00 0.00 H new ATOM 0 HG3 MET A 9 -13.506 -1.772 -2.827 1.00 0.00 H new ATOM 0 HE1 MET A 9 -13.632 -4.350 -5.710 1.00 0.00 H new ATOM 0 HE2 MET A 9 -14.281 -4.499 -4.060 1.00 0.00 H new ATOM 0 HE3 MET A 9 -14.407 -2.951 -4.929 1.00 0.00 H new ATOM 155 N THR A 10 -10.871 0.941 -0.235 1.00 0.00 N ATOM 156 CA THR A 10 -10.122 1.625 0.809 1.00 0.00 C ATOM 157 C THR A 10 -10.905 1.504 2.119 1.00 0.00 C ATOM 158 O THR A 10 -10.428 0.809 3.012 1.00 0.00 O ATOM 159 CB THR A 10 -9.727 3.046 0.347 1.00 0.00 C ATOM 160 OG1 THR A 10 -8.808 3.623 1.235 1.00 0.00 O ATOM 161 CG2 THR A 10 -10.870 4.045 0.146 1.00 0.00 C ATOM 0 H THR A 10 -11.881 1.045 -0.135 1.00 0.00 H new ATOM 0 HA THR A 10 -9.157 1.161 1.010 1.00 0.00 H new ATOM 0 HB THR A 10 -9.300 2.868 -0.640 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.903 3.540 0.868 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.463 5.003 -0.178 1.00 0.00 H new ATOM 0 HG22 THR A 10 -11.555 3.667 -0.613 1.00 0.00 H new ATOM 0 HG23 THR A 10 -11.407 4.178 1.085 1.00 0.00 H new ATOM 169 N CYS A 11 -12.108 2.092 2.234 1.00 0.00 N ATOM 170 CA CYS A 11 -12.955 2.041 3.428 1.00 0.00 C ATOM 171 C CYS A 11 -13.612 0.659 3.523 1.00 0.00 C ATOM 172 O CYS A 11 -14.826 0.499 3.386 1.00 0.00 O ATOM 173 CB CYS A 11 -14.010 3.158 3.403 1.00 0.00 C ATOM 174 SG CYS A 11 -13.220 4.779 3.192 1.00 0.00 S ATOM 0 H CYS A 11 -12.526 2.630 1.475 1.00 0.00 H new ATOM 0 HA CYS A 11 -12.338 2.202 4.312 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.714 2.982 2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -14.583 3.145 4.330 1.00 0.00 H new ATOM 0 HG CYS A 11 -14.131 5.706 3.172 1.00 0.00 H new ATOM 180 N ASN A 12 -12.792 -0.366 3.701 1.00 0.00 N ATOM 181 CA ASN A 12 -13.143 -1.764 3.811 1.00 0.00 C ATOM 182 C ASN A 12 -12.047 -2.421 4.644 1.00 0.00 C ATOM 183 O ASN A 12 -11.003 -1.808 4.900 1.00 0.00 O ATOM 184 CB ASN A 12 -13.185 -2.366 2.398 1.00 0.00 C ATOM 185 CG ASN A 12 -13.968 -3.663 2.332 1.00 0.00 C ATOM 186 OD1 ASN A 12 -15.195 -3.639 2.282 1.00 0.00 O ATOM 187 ND2 ASN A 12 -13.335 -4.821 2.324 1.00 0.00 N ATOM 0 H ASN A 12 -11.785 -0.224 3.778 1.00 0.00 H new ATOM 0 HA ASN A 12 -14.116 -1.915 4.279 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.630 -1.644 1.714 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.166 -2.545 2.054 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -13.865 -5.691 2.276 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.316 -4.846 2.365 1.00 0.00 H new ATOM 194 N HIS A 13 -12.210 -3.681 5.019 1.00 0.00 N ATOM 195 CA HIS A 13 -11.198 -4.385 5.800 1.00 0.00 C ATOM 196 C HIS A 13 -9.888 -4.602 5.022 1.00 0.00 C ATOM 197 O HIS A 13 -8.919 -5.085 5.610 1.00 0.00 O ATOM 198 CB HIS A 13 -11.795 -5.654 6.409 1.00 0.00 C ATOM 199 CG HIS A 13 -12.887 -5.351 7.407 1.00 0.00 C ATOM 200 ND1 HIS A 13 -12.864 -4.342 8.347 1.00 0.00 N ATOM 201 CD2 HIS A 13 -14.089 -5.991 7.518 1.00 0.00 C ATOM 202 CE1 HIS A 13 -14.029 -4.372 9.010 1.00 0.00 C ATOM 203 NE2 HIS A 13 -14.795 -5.379 8.559 1.00 0.00 N ATOM 0 H HIS A 13 -13.034 -4.239 4.796 1.00 0.00 H new ATOM 0 HA HIS A 13 -10.896 -3.751 6.634 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -12.197 -6.282 5.614 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.006 -6.225 6.899 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -14.431 -6.818 6.913 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.311 -3.685 9.794 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -15.715 -5.646 8.909 1.00 0.00 H new ATOM 211 N CYS A 14 -9.815 -4.240 3.733 1.00 0.00 N ATOM 212 CA CYS A 14 -8.635 -4.379 2.880 1.00 0.00 C ATOM 213 C CYS A 14 -7.400 -3.738 3.513 1.00 0.00 C ATOM 214 O CYS A 14 -6.290 -4.199 3.246 1.00 0.00 O ATOM 215 CB CYS A 14 -8.882 -3.829 1.464 1.00 0.00 C ATOM 216 SG CYS A 14 -9.482 -2.119 1.498 1.00 0.00 S ATOM 0 H CYS A 14 -10.608 -3.827 3.242 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.440 -5.447 2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.957 -3.878 0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.609 -4.459 0.952 1.00 0.00 H new ATOM 0 HG CYS A 14 -8.919 -1.442 0.541 1.00 0.00 H new ATOM 222 N VAL A 15 -7.566 -2.732 4.372 1.00 0.00 N ATOM 223 CA VAL A 15 -6.484 -2.036 5.064 1.00 0.00 C ATOM 224 C VAL A 15 -5.552 -3.056 5.725 1.00 0.00 C ATOM 225 O VAL A 15 -4.342 -2.996 5.540 1.00 0.00 O ATOM 226 CB VAL A 15 -7.120 -1.102 6.121 1.00 0.00 C ATOM 227 CG1 VAL A 15 -6.108 -0.542 7.136 1.00 0.00 C ATOM 228 CG2 VAL A 15 -7.879 0.059 5.471 1.00 0.00 C ATOM 0 H VAL A 15 -8.488 -2.368 4.612 1.00 0.00 H new ATOM 0 HA VAL A 15 -5.891 -1.448 4.364 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.820 -1.734 6.668 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.624 0.104 7.846 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.636 -1.366 7.672 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.346 0.033 6.610 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -8.311 0.691 6.247 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -7.192 0.648 4.863 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -8.675 -0.335 4.840 1.00 0.00 H new ATOM 238 N MET A 16 -6.121 -4.018 6.474 1.00 0.00 N ATOM 239 CA MET A 16 -5.348 -5.032 7.175 1.00 0.00 C ATOM 240 C MET A 16 -4.558 -5.937 6.217 1.00 0.00 C ATOM 241 O MET A 16 -3.505 -6.455 6.594 1.00 0.00 O ATOM 242 CB MET A 16 -6.294 -5.832 8.088 1.00 0.00 C ATOM 243 CG MET A 16 -7.032 -6.958 7.352 1.00 0.00 C ATOM 244 SD MET A 16 -8.573 -7.513 8.111 1.00 0.00 S ATOM 245 CE MET A 16 -9.252 -8.379 6.670 1.00 0.00 C ATOM 0 H MET A 16 -7.129 -4.105 6.603 1.00 0.00 H new ATOM 0 HA MET A 16 -4.593 -4.539 7.787 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.720 -6.259 8.911 1.00 0.00 H new ATOM 0 HB3 MET A 16 -7.025 -5.153 8.528 1.00 0.00 H new ATOM 0 HG2 MET A 16 -7.248 -6.623 6.338 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.361 -7.813 7.269 1.00 0.00 H new ATOM 0 HE1 MET A 16 -10.222 -8.806 6.926 1.00 0.00 H new ATOM 0 HE2 MET A 16 -9.371 -7.676 5.846 1.00 0.00 H new ATOM 0 HE3 MET A 16 -8.572 -9.177 6.371 1.00 0.00 H new ATOM 255 N ALA A 17 -5.075 -6.173 5.008 1.00 0.00 N ATOM 256 CA ALA A 17 -4.444 -7.008 3.999 1.00 0.00 C ATOM 257 C ALA A 17 -3.318 -6.235 3.321 1.00 0.00 C ATOM 258 O ALA A 17 -2.250 -6.804 3.118 1.00 0.00 O ATOM 259 CB ALA A 17 -5.479 -7.484 2.985 1.00 0.00 C ATOM 0 H ALA A 17 -5.964 -5.777 4.703 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.015 -7.890 4.475 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.993 -8.108 2.235 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.249 -8.063 3.495 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.935 -6.622 2.499 1.00 0.00 H new ATOM 265 N VAL A 18 -3.525 -4.952 3.001 1.00 0.00 N ATOM 266 CA VAL A 18 -2.512 -4.104 2.378 1.00 0.00 C ATOM 267 C VAL A 18 -1.310 -4.085 3.322 1.00 0.00 C ATOM 268 O VAL A 18 -0.186 -4.367 2.898 1.00 0.00 O ATOM 269 CB VAL A 18 -3.075 -2.690 2.107 1.00 0.00 C ATOM 270 CG1 VAL A 18 -1.987 -1.686 1.689 1.00 0.00 C ATOM 271 CG2 VAL A 18 -4.135 -2.710 0.999 1.00 0.00 C ATOM 0 H VAL A 18 -4.409 -4.473 3.170 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.208 -4.492 1.406 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.514 -2.372 3.053 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.441 -0.711 1.512 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.245 -1.602 2.483 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.504 -2.033 0.776 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.509 -1.699 0.835 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.691 -3.087 0.078 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.959 -3.358 1.296 1.00 0.00 H new ATOM 281 N THR A 19 -1.545 -3.791 4.609 1.00 0.00 N ATOM 282 CA THR A 19 -0.465 -3.758 5.577 1.00 0.00 C ATOM 283 C THR A 19 0.190 -5.133 5.669 1.00 0.00 C ATOM 284 O THR A 19 1.403 -5.224 5.538 1.00 0.00 O ATOM 285 CB THR A 19 -0.944 -3.248 6.944 1.00 0.00 C ATOM 286 OG1 THR A 19 -2.063 -3.959 7.428 1.00 0.00 O ATOM 287 CG2 THR A 19 -1.385 -1.788 6.871 1.00 0.00 C ATOM 0 H THR A 19 -2.466 -3.576 4.990 1.00 0.00 H new ATOM 0 HA THR A 19 0.288 -3.047 5.237 1.00 0.00 H new ATOM 0 HB THR A 19 -0.088 -3.382 7.606 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.856 -3.715 6.907 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.718 -1.459 7.855 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.547 -1.171 6.546 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.205 -1.691 6.159 1.00 0.00 H new ATOM 295 N LYS A 20 -0.588 -6.208 5.853 1.00 0.00 N ATOM 296 CA LYS A 20 -0.050 -7.561 5.969 1.00 0.00 C ATOM 297 C LYS A 20 0.847 -7.919 4.789 1.00 0.00 C ATOM 298 O LYS A 20 1.999 -8.277 5.011 1.00 0.00 O ATOM 299 CB LYS A 20 -1.204 -8.559 6.126 1.00 0.00 C ATOM 300 CG LYS A 20 -0.758 -9.996 6.395 1.00 0.00 C ATOM 301 CD LYS A 20 -0.037 -10.154 7.743 1.00 0.00 C ATOM 302 CE LYS A 20 0.092 -11.620 8.174 1.00 0.00 C ATOM 303 NZ LYS A 20 -1.203 -12.322 8.233 1.00 0.00 N ATOM 0 H LYS A 20 -1.604 -6.160 5.925 1.00 0.00 H new ATOM 0 HA LYS A 20 0.580 -7.609 6.857 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.845 -8.230 6.944 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.810 -8.542 5.220 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.629 -10.651 6.375 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.095 -10.322 5.593 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.956 -9.711 7.674 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.580 -9.600 8.509 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.749 -12.141 7.478 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.567 -11.664 9.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.113 -13.166 8.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.924 -11.688 8.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.487 -12.608 7.274 1.00 0.00 H new ATOM 317 N ALA A 21 0.346 -7.792 3.561 1.00 0.00 N ATOM 318 CA ALA A 21 1.082 -8.107 2.349 1.00 0.00 C ATOM 319 C ALA A 21 2.390 -7.322 2.281 1.00 0.00 C ATOM 320 O ALA A 21 3.448 -7.912 2.100 1.00 0.00 O ATOM 321 CB ALA A 21 0.206 -7.830 1.121 1.00 0.00 C ATOM 0 H ALA A 21 -0.602 -7.460 3.383 1.00 0.00 H new ATOM 0 HA ALA A 21 1.339 -9.166 2.362 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.764 -8.068 0.215 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.691 -8.447 1.168 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.078 -6.778 1.106 1.00 0.00 H new ATOM 327 N LEU A 22 2.359 -6.000 2.468 1.00 0.00 N ATOM 328 CA LEU A 22 3.585 -5.199 2.394 1.00 0.00 C ATOM 329 C LEU A 22 4.552 -5.482 3.551 1.00 0.00 C ATOM 330 O LEU A 22 5.763 -5.326 3.393 1.00 0.00 O ATOM 331 CB LEU A 22 3.221 -3.707 2.300 1.00 0.00 C ATOM 332 CG LEU A 22 3.038 -3.230 0.846 1.00 0.00 C ATOM 333 CD1 LEU A 22 2.023 -4.034 0.026 1.00 0.00 C ATOM 334 CD2 LEU A 22 2.601 -1.760 0.821 1.00 0.00 C ATOM 0 H LEU A 22 1.513 -5.467 2.669 1.00 0.00 H new ATOM 0 HA LEU A 22 4.122 -5.489 1.491 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.301 -3.526 2.856 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.003 -3.116 2.776 1.00 0.00 H new ATOM 0 HG LEU A 22 4.014 -3.377 0.384 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.963 -3.624 -0.982 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.339 -5.076 -0.024 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.043 -3.975 0.500 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.475 -1.435 -0.212 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.656 -1.652 1.353 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.361 -1.146 1.304 1.00 0.00 H new ATOM 346 N LYS A 23 4.042 -5.871 4.718 1.00 0.00 N ATOM 347 CA LYS A 23 4.808 -6.177 5.927 1.00 0.00 C ATOM 348 C LYS A 23 5.290 -7.634 5.987 1.00 0.00 C ATOM 349 O LYS A 23 6.120 -7.945 6.845 1.00 0.00 O ATOM 350 CB LYS A 23 3.903 -5.807 7.111 1.00 0.00 C ATOM 351 CG LYS A 23 4.569 -5.551 8.465 1.00 0.00 C ATOM 352 CD LYS A 23 3.453 -5.153 9.448 1.00 0.00 C ATOM 353 CE LYS A 23 3.991 -4.639 10.782 1.00 0.00 C ATOM 354 NZ LYS A 23 4.352 -3.204 10.749 1.00 0.00 N ATOM 0 H LYS A 23 3.038 -5.987 4.854 1.00 0.00 H new ATOM 0 HA LYS A 23 5.733 -5.600 5.945 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.344 -4.912 6.838 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.177 -6.609 7.241 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.090 -6.443 8.813 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.313 -4.758 8.385 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.832 -4.383 8.992 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.811 -6.015 9.629 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.241 -4.801 11.556 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.869 -5.222 11.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.581 -2.881 11.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.179 -3.068 10.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.551 -2.653 10.380 1.00 0.00 H new ATOM 368 N LYS A 24 4.839 -8.520 5.085 1.00 0.00 N ATOM 369 CA LYS A 24 5.211 -9.944 5.055 1.00 0.00 C ATOM 370 C LYS A 24 6.715 -10.178 4.972 1.00 0.00 C ATOM 371 O LYS A 24 7.201 -11.226 5.394 1.00 0.00 O ATOM 372 CB LYS A 24 4.481 -10.683 3.912 1.00 0.00 C ATOM 373 CG LYS A 24 5.121 -10.471 2.524 1.00 0.00 C ATOM 374 CD LYS A 24 4.186 -10.849 1.366 1.00 0.00 C ATOM 375 CE LYS A 24 4.249 -12.340 1.021 1.00 0.00 C ATOM 376 NZ LYS A 24 3.276 -12.675 -0.036 1.00 0.00 N ATOM 0 H LYS A 24 4.192 -8.261 4.340 1.00 0.00 H new ATOM 0 HA LYS A 24 4.889 -10.358 6.010 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.464 -11.750 4.135 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.444 -10.347 3.879 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.413 -9.426 2.421 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.032 -11.065 2.456 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.162 -10.584 1.629 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.450 -10.264 0.485 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.255 -12.599 0.691 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.043 -12.933 1.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.336 -13.690 -0.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.316 -12.447 0.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.490 -12.124 -0.892 1.00 0.00 H new ATOM 390 N VAL A 25 7.451 -9.215 4.430 1.00 0.00 N ATOM 391 CA VAL A 25 8.887 -9.261 4.254 1.00 0.00 C ATOM 392 C VAL A 25 9.487 -8.119 5.089 1.00 0.00 C ATOM 393 O VAL A 25 8.890 -7.038 5.166 1.00 0.00 O ATOM 394 CB VAL A 25 9.166 -9.198 2.737 1.00 0.00 C ATOM 395 CG1 VAL A 25 8.609 -7.934 2.075 1.00 0.00 C ATOM 396 CG2 VAL A 25 10.648 -9.331 2.387 1.00 0.00 C ATOM 0 H VAL A 25 7.040 -8.346 4.088 1.00 0.00 H new ATOM 0 HA VAL A 25 9.359 -10.176 4.611 1.00 0.00 H new ATOM 0 HB VAL A 25 8.638 -10.064 2.338 1.00 0.00 H new ATOM 0 HG11 VAL A 25 8.838 -7.950 1.009 1.00 0.00 H new ATOM 0 HG12 VAL A 25 7.528 -7.897 2.213 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.064 -7.054 2.531 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.773 -9.278 1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.207 -8.521 2.856 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.023 -10.288 2.749 1.00 0.00 H new ATOM 406 N PRO A 26 10.643 -8.330 5.738 1.00 0.00 N ATOM 407 CA PRO A 26 11.288 -7.309 6.545 1.00 0.00 C ATOM 408 C PRO A 26 11.943 -6.238 5.666 1.00 0.00 C ATOM 409 O PRO A 26 11.971 -6.321 4.431 1.00 0.00 O ATOM 410 CB PRO A 26 12.332 -8.075 7.362 1.00 0.00 C ATOM 411 CG PRO A 26 12.764 -9.174 6.399 1.00 0.00 C ATOM 412 CD PRO A 26 11.440 -9.549 5.749 1.00 0.00 C ATOM 0 HA PRO A 26 10.581 -6.773 7.178 1.00 0.00 H new ATOM 0 HB2 PRO A 26 13.168 -7.438 7.652 1.00 0.00 H new ATOM 0 HB3 PRO A 26 11.909 -8.483 8.280 1.00 0.00 H new ATOM 0 HG2 PRO A 26 13.492 -8.817 5.670 1.00 0.00 H new ATOM 0 HG3 PRO A 26 13.219 -10.018 6.918 1.00 0.00 H new ATOM 0 HD2 PRO A 26 11.594 -9.925 4.737 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.939 -10.338 6.309 1.00 0.00 H new ATOM 420 N GLY A 27 12.509 -5.230 6.322 1.00 0.00 N ATOM 421 CA GLY A 27 13.194 -4.123 5.688 1.00 0.00 C ATOM 422 C GLY A 27 12.294 -2.911 5.631 1.00 0.00 C ATOM 423 O GLY A 27 12.639 -1.882 6.207 1.00 0.00 O ATOM 0 H GLY A 27 12.500 -5.165 7.340 1.00 0.00 H new ATOM 0 HA2 GLY A 27 14.102 -3.884 6.241 1.00 0.00 H new ATOM 0 HA3 GLY A 27 13.500 -4.405 4.680 1.00 0.00 H new ATOM 427 N VAL A 28 11.157 -3.007 4.940 1.00 0.00 N ATOM 428 CA VAL A 28 10.253 -1.867 4.870 1.00 0.00 C ATOM 429 C VAL A 28 9.542 -1.788 6.219 1.00 0.00 C ATOM 430 O VAL A 28 9.731 -0.842 6.982 1.00 0.00 O ATOM 431 CB VAL A 28 9.257 -2.097 3.712 1.00 0.00 C ATOM 432 CG1 VAL A 28 8.227 -0.972 3.569 1.00 0.00 C ATOM 433 CG2 VAL A 28 9.977 -2.270 2.370 1.00 0.00 C ATOM 0 H VAL A 28 10.849 -3.838 4.436 1.00 0.00 H new ATOM 0 HA VAL A 28 10.775 -0.930 4.676 1.00 0.00 H new ATOM 0 HB VAL A 28 8.730 -3.015 3.973 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.558 -1.195 2.738 1.00 0.00 H new ATOM 0 HG12 VAL A 28 7.648 -0.889 4.489 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.741 -0.030 3.378 1.00 0.00 H new ATOM 0 HG21 VAL A 28 9.242 -2.430 1.581 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.557 -1.374 2.150 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.645 -3.130 2.423 1.00 0.00 H new ATOM 443 N GLU A 29 8.833 -2.862 6.574 1.00 0.00 N ATOM 444 CA GLU A 29 8.069 -3.057 7.798 1.00 0.00 C ATOM 445 C GLU A 29 7.043 -1.949 8.158 1.00 0.00 C ATOM 446 O GLU A 29 6.101 -2.255 8.890 1.00 0.00 O ATOM 447 CB GLU A 29 9.086 -3.418 8.892 1.00 0.00 C ATOM 448 CG GLU A 29 8.494 -3.888 10.221 1.00 0.00 C ATOM 449 CD GLU A 29 9.546 -4.644 11.039 1.00 0.00 C ATOM 450 OE1 GLU A 29 10.710 -4.189 11.132 1.00 0.00 O ATOM 451 OE2 GLU A 29 9.213 -5.734 11.564 1.00 0.00 O ATOM 0 H GLU A 29 8.777 -3.677 5.963 1.00 0.00 H new ATOM 0 HA GLU A 29 7.365 -3.878 7.660 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.740 -4.202 8.510 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.711 -2.546 9.083 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.131 -3.031 10.788 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.636 -4.534 10.036 1.00 0.00 H new ATOM 458 N LYS A 30 7.100 -0.732 7.599 1.00 0.00 N ATOM 459 CA LYS A 30 6.193 0.384 7.866 1.00 0.00 C ATOM 460 C LYS A 30 5.319 0.667 6.646 1.00 0.00 C ATOM 461 O LYS A 30 5.826 1.009 5.569 1.00 0.00 O ATOM 462 CB LYS A 30 6.995 1.630 8.274 1.00 0.00 C ATOM 463 CG LYS A 30 6.033 2.802 8.524 1.00 0.00 C ATOM 464 CD LYS A 30 6.609 4.111 9.063 1.00 0.00 C ATOM 465 CE LYS A 30 7.250 3.940 10.433 1.00 0.00 C ATOM 466 NZ LYS A 30 8.124 5.078 10.746 1.00 0.00 N ATOM 0 H LYS A 30 7.817 -0.491 6.915 1.00 0.00 H new ATOM 0 HA LYS A 30 5.535 0.115 8.693 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.575 1.424 9.174 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.706 1.890 7.490 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.528 3.023 7.584 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.270 2.462 9.224 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.351 4.494 8.363 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.816 4.856 9.126 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.474 3.851 11.194 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.827 3.015 10.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.484 4.983 11.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.923 5.095 10.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.585 5.963 10.662 1.00 0.00 H new ATOM 480 N VAL A 31 4.014 0.472 6.826 1.00 0.00 N ATOM 481 CA VAL A 31 2.974 0.681 5.838 1.00 0.00 C ATOM 482 C VAL A 31 1.725 1.125 6.610 1.00 0.00 C ATOM 483 O VAL A 31 1.202 0.359 7.423 1.00 0.00 O ATOM 484 CB VAL A 31 2.802 -0.599 4.983 1.00 0.00 C ATOM 485 CG1 VAL A 31 2.782 -1.918 5.785 1.00 0.00 C ATOM 486 CG2 VAL A 31 1.558 -0.509 4.086 1.00 0.00 C ATOM 0 H VAL A 31 3.640 0.146 7.717 1.00 0.00 H new ATOM 0 HA VAL A 31 3.212 1.460 5.114 1.00 0.00 H new ATOM 0 HB VAL A 31 3.701 -0.638 4.367 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.658 -2.758 5.101 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.721 -2.028 6.328 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.953 -1.901 6.493 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.466 -1.423 3.499 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.670 -0.385 4.706 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.654 0.345 3.415 1.00 0.00 H new ATOM 496 N GLU A 32 1.206 2.323 6.343 1.00 0.00 N ATOM 497 CA GLU A 32 0.030 2.892 6.995 1.00 0.00 C ATOM 498 C GLU A 32 -0.950 3.270 5.897 1.00 0.00 C ATOM 499 O GLU A 32 -0.620 4.078 5.034 1.00 0.00 O ATOM 500 CB GLU A 32 0.384 4.144 7.822 1.00 0.00 C ATOM 501 CG GLU A 32 1.015 3.849 9.188 1.00 0.00 C ATOM 502 CD GLU A 32 2.330 3.079 9.079 1.00 0.00 C ATOM 503 OE1 GLU A 32 3.207 3.550 8.326 1.00 0.00 O ATOM 504 OE2 GLU A 32 2.436 1.985 9.693 1.00 0.00 O ATOM 0 H GLU A 32 1.608 2.945 5.642 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.395 2.162 7.684 1.00 0.00 H new ATOM 0 HB2 GLU A 32 1.071 4.762 7.245 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.522 4.731 7.974 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.192 4.788 9.712 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.312 3.275 9.791 1.00 0.00 H new ATOM 511 N VAL A 33 -2.155 2.711 5.910 1.00 0.00 N ATOM 512 CA VAL A 33 -3.153 3.016 4.888 1.00 0.00 C ATOM 513 C VAL A 33 -3.921 4.246 5.372 1.00 0.00 C ATOM 514 O VAL A 33 -4.142 4.402 6.578 1.00 0.00 O ATOM 515 CB VAL A 33 -4.063 1.792 4.649 1.00 0.00 C ATOM 516 CG1 VAL A 33 -4.978 1.956 3.426 1.00 0.00 C ATOM 517 CG2 VAL A 33 -3.235 0.516 4.417 1.00 0.00 C ATOM 0 H VAL A 33 -2.466 2.044 6.616 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.696 3.237 3.924 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.669 1.712 5.551 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.593 1.064 3.310 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.621 2.825 3.567 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.370 2.096 2.533 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.905 -0.328 4.252 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.598 0.650 3.543 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.615 0.321 5.292 1.00 0.00 H new ATOM 527 N SER A 34 -4.289 5.143 4.457 1.00 0.00 N ATOM 528 CA SER A 34 -5.036 6.353 4.743 1.00 0.00 C ATOM 529 C SER A 34 -6.240 6.296 3.812 1.00 0.00 C ATOM 530 O SER A 34 -6.112 6.319 2.591 1.00 0.00 O ATOM 531 CB SER A 34 -4.117 7.565 4.550 1.00 0.00 C ATOM 532 OG SER A 34 -4.678 8.761 5.063 1.00 0.00 O ATOM 0 H SER A 34 -4.065 5.038 3.467 1.00 0.00 H new ATOM 0 HA SER A 34 -5.392 6.442 5.769 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.163 7.375 5.042 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.908 7.692 3.488 1.00 0.00 H new ATOM 0 HG SER A 34 -4.055 9.503 4.918 1.00 0.00 H new ATOM 538 N LEU A 35 -7.418 6.238 4.439 1.00 0.00 N ATOM 539 CA LEU A 35 -8.714 6.130 3.790 1.00 0.00 C ATOM 540 C LEU A 35 -9.150 7.397 3.078 1.00 0.00 C ATOM 541 O LEU A 35 -9.472 7.364 1.894 1.00 0.00 O ATOM 542 CB LEU A 35 -9.751 5.762 4.864 1.00 0.00 C ATOM 543 CG LEU A 35 -9.463 4.427 5.575 1.00 0.00 C ATOM 544 CD1 LEU A 35 -10.518 4.160 6.645 1.00 0.00 C ATOM 545 CD2 LEU A 35 -9.445 3.272 4.582 1.00 0.00 C ATOM 0 H LEU A 35 -7.490 6.267 5.456 1.00 0.00 H new ATOM 0 HA LEU A 35 -8.634 5.365 3.018 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -9.788 6.558 5.608 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -10.737 5.711 4.402 1.00 0.00 H new ATOM 0 HG LEU A 35 -8.481 4.502 6.042 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -10.303 3.213 7.140 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -10.503 4.965 7.380 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -11.503 4.111 6.181 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -9.239 2.341 5.110 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -10.414 3.202 4.087 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -8.669 3.445 3.837 1.00 0.00 H new ATOM 557 N GLU A 36 -9.048 8.530 3.771 1.00 0.00 N ATOM 558 CA GLU A 36 -9.443 9.846 3.278 1.00 0.00 C ATOM 559 C GLU A 36 -8.702 10.257 1.997 1.00 0.00 C ATOM 560 O GLU A 36 -9.155 11.146 1.275 1.00 0.00 O ATOM 561 CB GLU A 36 -9.212 10.873 4.400 1.00 0.00 C ATOM 562 CG GLU A 36 -10.045 10.592 5.662 1.00 0.00 C ATOM 563 CD GLU A 36 -9.812 11.612 6.781 1.00 0.00 C ATOM 564 OE1 GLU A 36 -8.683 12.142 6.914 1.00 0.00 O ATOM 565 OE2 GLU A 36 -10.776 11.854 7.545 1.00 0.00 O ATOM 0 H GLU A 36 -8.676 8.557 4.721 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.498 9.807 3.006 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.155 10.880 4.665 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -9.454 11.868 4.028 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -11.102 10.588 5.398 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.806 9.595 6.033 1.00 0.00 H new ATOM 572 N LYS A 37 -7.564 9.623 1.696 1.00 0.00 N ATOM 573 CA LYS A 37 -6.734 9.903 0.528 1.00 0.00 C ATOM 574 C LYS A 37 -6.536 8.665 -0.362 1.00 0.00 C ATOM 575 O LYS A 37 -5.710 8.743 -1.278 1.00 0.00 O ATOM 576 CB LYS A 37 -5.387 10.487 0.994 1.00 0.00 C ATOM 577 CG LYS A 37 -5.418 11.862 1.675 1.00 0.00 C ATOM 578 CD LYS A 37 -5.913 11.848 3.130 1.00 0.00 C ATOM 579 CE LYS A 37 -5.425 13.017 3.991 1.00 0.00 C ATOM 580 NZ LYS A 37 -3.953 13.102 4.051 1.00 0.00 N ATOM 0 H LYS A 37 -7.186 8.877 2.280 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.250 10.636 -0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.932 9.778 1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.730 10.554 0.127 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.414 12.287 1.651 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.059 12.525 1.094 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.003 11.849 3.127 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.596 10.915 3.597 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.823 13.949 3.590 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.820 12.909 5.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.671 13.648 4.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.552 12.144 4.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.597 13.574 3.195 1.00 0.00 H new ATOM 594 N GLY A 38 -7.246 7.558 -0.084 1.00 0.00 N ATOM 595 CA GLY A 38 -7.194 6.283 -0.798 1.00 0.00 C ATOM 596 C GLY A 38 -5.752 5.905 -1.106 1.00 0.00 C ATOM 597 O GLY A 38 -5.398 5.696 -2.266 1.00 0.00 O ATOM 0 H GLY A 38 -7.908 7.534 0.691 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -7.660 5.503 -0.196 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.764 6.354 -1.725 1.00 0.00 H new ATOM 601 N GLU A 39 -4.907 5.815 -0.082 1.00 0.00 N ATOM 602 CA GLU A 39 -3.490 5.525 -0.247 1.00 0.00 C ATOM 603 C GLU A 39 -2.879 4.729 0.900 1.00 0.00 C ATOM 604 O GLU A 39 -3.575 4.351 1.842 1.00 0.00 O ATOM 605 CB GLU A 39 -2.796 6.888 -0.407 1.00 0.00 C ATOM 606 CG GLU A 39 -3.037 7.901 0.738 1.00 0.00 C ATOM 607 CD GLU A 39 -1.887 8.054 1.727 1.00 0.00 C ATOM 608 OE1 GLU A 39 -1.112 7.099 1.911 1.00 0.00 O ATOM 609 OE2 GLU A 39 -1.691 9.177 2.249 1.00 0.00 O ATOM 0 H GLU A 39 -5.190 5.942 0.890 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.352 4.882 -1.116 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.723 6.720 -0.499 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.130 7.338 -1.342 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.249 8.876 0.299 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.928 7.598 1.287 1.00 0.00 H new ATOM 616 N ALA A 40 -1.581 4.448 0.774 1.00 0.00 N ATOM 617 CA ALA A 40 -0.735 3.739 1.705 1.00 0.00 C ATOM 618 C ALA A 40 0.624 4.449 1.771 1.00 0.00 C ATOM 619 O ALA A 40 1.340 4.578 0.768 1.00 0.00 O ATOM 620 CB ALA A 40 -0.603 2.267 1.299 1.00 0.00 C ATOM 0 H ALA A 40 -1.062 4.740 -0.054 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.178 3.747 2.701 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.038 1.749 2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.589 1.802 1.292 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.164 2.202 0.303 1.00 0.00 H new ATOM 626 N LEU A 41 0.949 5.002 2.937 1.00 0.00 N ATOM 627 CA LEU A 41 2.194 5.689 3.244 1.00 0.00 C ATOM 628 C LEU A 41 3.157 4.558 3.562 1.00 0.00 C ATOM 629 O LEU A 41 2.872 3.765 4.461 1.00 0.00 O ATOM 630 CB LEU A 41 2.052 6.575 4.498 1.00 0.00 C ATOM 631 CG LEU A 41 1.302 7.899 4.298 1.00 0.00 C ATOM 632 CD1 LEU A 41 1.010 8.533 5.660 1.00 0.00 C ATOM 633 CD2 LEU A 41 2.115 8.888 3.452 1.00 0.00 C ATOM 0 H LEU A 41 0.314 4.980 3.735 1.00 0.00 H new ATOM 0 HA LEU A 41 2.510 6.336 2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.538 6.001 5.269 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.049 6.798 4.877 1.00 0.00 H new ATOM 0 HG LEU A 41 0.373 7.679 3.772 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.477 9.473 5.517 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.396 7.855 6.253 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.948 8.723 6.181 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.551 9.813 3.332 1.00 0.00 H new ATOM 0 HD22 LEU A 41 3.061 9.101 3.950 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.311 8.453 2.472 1.00 0.00 H new ATOM 645 N VAL A 42 4.290 4.470 2.873 1.00 0.00 N ATOM 646 CA VAL A 42 5.264 3.409 3.100 1.00 0.00 C ATOM 647 C VAL A 42 6.611 4.024 3.482 1.00 0.00 C ATOM 648 O VAL A 42 6.952 5.117 3.006 1.00 0.00 O ATOM 649 CB VAL A 42 5.338 2.540 1.820 1.00 0.00 C ATOM 650 CG1 VAL A 42 6.287 1.345 1.974 1.00 0.00 C ATOM 651 CG2 VAL A 42 3.961 1.984 1.410 1.00 0.00 C ATOM 0 H VAL A 42 4.558 5.130 2.143 1.00 0.00 H new ATOM 0 HA VAL A 42 4.969 2.765 3.929 1.00 0.00 H new ATOM 0 HB VAL A 42 5.714 3.214 1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.301 0.770 1.048 1.00 0.00 H new ATOM 0 HG12 VAL A 42 7.292 1.705 2.193 1.00 0.00 H new ATOM 0 HG13 VAL A 42 5.943 0.710 2.790 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.066 1.382 0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.564 1.365 2.215 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.278 2.811 1.217 1.00 0.00 H new ATOM 661 N GLU A 43 7.369 3.345 4.348 1.00 0.00 N ATOM 662 CA GLU A 43 8.699 3.770 4.776 1.00 0.00 C ATOM 663 C GLU A 43 9.589 2.538 4.680 1.00 0.00 C ATOM 664 O GLU A 43 9.447 1.584 5.438 1.00 0.00 O ATOM 665 CB GLU A 43 8.735 4.457 6.146 1.00 0.00 C ATOM 666 CG GLU A 43 10.055 5.214 6.373 1.00 0.00 C ATOM 667 CD GLU A 43 10.124 5.907 7.743 1.00 0.00 C ATOM 668 OE1 GLU A 43 10.021 5.242 8.798 1.00 0.00 O ATOM 669 OE2 GLU A 43 10.323 7.144 7.803 1.00 0.00 O ATOM 0 H GLU A 43 7.068 2.470 4.777 1.00 0.00 H new ATOM 0 HA GLU A 43 9.067 4.562 4.123 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.899 5.152 6.226 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.605 3.711 6.930 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.887 4.516 6.283 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.179 5.960 5.588 1.00 0.00 H new ATOM 676 N GLY A 44 10.467 2.549 3.687 1.00 0.00 N ATOM 677 CA GLY A 44 11.425 1.519 3.345 1.00 0.00 C ATOM 678 C GLY A 44 12.057 1.873 2.005 1.00 0.00 C ATOM 679 O GLY A 44 11.620 2.819 1.338 1.00 0.00 O ATOM 0 H GLY A 44 10.529 3.345 3.052 1.00 0.00 H new ATOM 0 HA2 GLY A 44 12.191 1.443 4.117 1.00 0.00 H new ATOM 0 HA3 GLY A 44 10.933 0.548 3.287 1.00 0.00 H new ATOM 683 N THR A 45 13.049 1.101 1.591 1.00 0.00 N ATOM 684 CA THR A 45 13.790 1.277 0.348 1.00 0.00 C ATOM 685 C THR A 45 13.146 0.551 -0.845 1.00 0.00 C ATOM 686 O THR A 45 13.660 0.670 -1.954 1.00 0.00 O ATOM 687 CB THR A 45 15.213 0.751 0.609 1.00 0.00 C ATOM 688 OG1 THR A 45 15.145 -0.515 1.247 1.00 0.00 O ATOM 689 CG2 THR A 45 15.978 1.706 1.535 1.00 0.00 C ATOM 0 H THR A 45 13.375 0.301 2.133 1.00 0.00 H new ATOM 0 HA THR A 45 13.793 2.331 0.070 1.00 0.00 H new ATOM 0 HB THR A 45 15.727 0.673 -0.349 1.00 0.00 H new ATOM 0 HG1 THR A 45 16.052 -0.848 1.410 1.00 0.00 H new ATOM 0 HG21 THR A 45 16.982 1.318 1.709 1.00 0.00 H new ATOM 0 HG22 THR A 45 16.044 2.689 1.069 1.00 0.00 H new ATOM 0 HG23 THR A 45 15.452 1.790 2.486 1.00 0.00 H new ATOM 697 N ALA A 46 11.982 -0.078 -0.650 1.00 0.00 N ATOM 698 CA ALA A 46 11.242 -0.862 -1.632 1.00 0.00 C ATOM 699 C ALA A 46 10.977 -0.219 -2.995 1.00 0.00 C ATOM 700 O ALA A 46 10.922 0.999 -3.171 1.00 0.00 O ATOM 701 CB ALA A 46 9.901 -1.257 -1.007 1.00 0.00 C ATOM 0 H ALA A 46 11.507 -0.049 0.252 1.00 0.00 H new ATOM 0 HA ALA A 46 11.894 -1.705 -1.862 1.00 0.00 H new ATOM 0 HB1 ALA A 46 9.326 -1.846 -1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.078 -1.849 -0.109 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.343 -0.358 -0.745 1.00 0.00 H new ATOM 707 N ASP A 47 10.781 -1.112 -3.960 1.00 0.00 N ATOM 708 CA ASP A 47 10.507 -0.843 -5.363 1.00 0.00 C ATOM 709 C ASP A 47 9.043 -0.434 -5.550 1.00 0.00 C ATOM 710 O ASP A 47 8.162 -1.102 -5.000 1.00 0.00 O ATOM 711 CB ASP A 47 10.720 -2.136 -6.163 1.00 0.00 C ATOM 712 CG ASP A 47 12.176 -2.386 -6.515 1.00 0.00 C ATOM 713 OD1 ASP A 47 12.590 -1.907 -7.595 1.00 0.00 O ATOM 714 OD2 ASP A 47 12.867 -3.113 -5.767 1.00 0.00 O ATOM 0 H ASP A 47 10.812 -2.113 -3.766 1.00 0.00 H new ATOM 0 HA ASP A 47 11.168 -0.044 -5.701 1.00 0.00 H new ATOM 0 HB2 ASP A 47 10.342 -2.980 -5.586 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.133 -2.089 -7.081 1.00 0.00 H new ATOM 719 N PRO A 48 8.728 0.591 -6.365 1.00 0.00 N ATOM 720 CA PRO A 48 7.347 1.007 -6.594 1.00 0.00 C ATOM 721 C PRO A 48 6.556 -0.138 -7.225 1.00 0.00 C ATOM 722 O PRO A 48 5.434 -0.422 -6.809 1.00 0.00 O ATOM 723 CB PRO A 48 7.424 2.228 -7.519 1.00 0.00 C ATOM 724 CG PRO A 48 8.786 2.100 -8.192 1.00 0.00 C ATOM 725 CD PRO A 48 9.634 1.464 -7.093 1.00 0.00 C ATOM 0 HA PRO A 48 6.832 1.264 -5.668 1.00 0.00 H new ATOM 0 HB2 PRO A 48 6.616 2.225 -8.251 1.00 0.00 H new ATOM 0 HB3 PRO A 48 7.343 3.159 -6.958 1.00 0.00 H new ATOM 0 HG2 PRO A 48 8.742 1.475 -9.084 1.00 0.00 H new ATOM 0 HG3 PRO A 48 9.180 3.068 -8.500 1.00 0.00 H new ATOM 0 HD2 PRO A 48 10.467 0.902 -7.515 1.00 0.00 H new ATOM 0 HD3 PRO A 48 10.061 2.223 -6.437 1.00 0.00 H new ATOM 733 N LYS A 49 7.157 -0.828 -8.200 1.00 0.00 N ATOM 734 CA LYS A 49 6.526 -1.943 -8.888 1.00 0.00 C ATOM 735 C LYS A 49 6.185 -3.060 -7.921 1.00 0.00 C ATOM 736 O LYS A 49 5.079 -3.578 -7.995 1.00 0.00 O ATOM 737 CB LYS A 49 7.432 -2.468 -10.009 1.00 0.00 C ATOM 738 CG LYS A 49 7.643 -1.446 -11.133 1.00 0.00 C ATOM 739 CD LYS A 49 6.373 -1.133 -11.931 1.00 0.00 C ATOM 740 CE LYS A 49 5.932 -2.328 -12.781 1.00 0.00 C ATOM 741 NZ LYS A 49 5.036 -1.905 -13.872 1.00 0.00 N ATOM 0 H LYS A 49 8.100 -0.622 -8.531 1.00 0.00 H new ATOM 0 HA LYS A 49 5.598 -1.581 -9.329 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.399 -2.743 -9.589 1.00 0.00 H new ATOM 0 HB3 LYS A 49 6.996 -3.375 -10.427 1.00 0.00 H new ATOM 0 HG2 LYS A 49 8.028 -0.521 -10.703 1.00 0.00 H new ATOM 0 HG3 LYS A 49 8.406 -1.822 -11.815 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.571 -0.857 -11.246 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.551 -0.273 -12.576 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.808 -2.824 -13.198 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.423 -3.057 -12.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.754 -2.735 -14.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.189 -1.454 -13.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.532 -1.227 -14.485 1.00 0.00 H new ATOM 755 N ALA A 50 7.105 -3.421 -7.027 1.00 0.00 N ATOM 756 CA ALA A 50 6.867 -4.477 -6.061 1.00 0.00 C ATOM 757 C ALA A 50 5.662 -4.130 -5.182 1.00 0.00 C ATOM 758 O ALA A 50 4.827 -5.000 -4.934 1.00 0.00 O ATOM 759 CB ALA A 50 8.130 -4.692 -5.231 1.00 0.00 C ATOM 0 H ALA A 50 8.027 -2.990 -6.957 1.00 0.00 H new ATOM 0 HA ALA A 50 6.633 -5.408 -6.578 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.957 -5.485 -4.503 1.00 0.00 H new ATOM 0 HB2 ALA A 50 8.953 -4.976 -5.887 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.384 -3.769 -4.709 1.00 0.00 H new ATOM 765 N LEU A 51 5.565 -2.880 -4.712 1.00 0.00 N ATOM 766 CA LEU A 51 4.462 -2.412 -3.873 1.00 0.00 C ATOM 767 C LEU A 51 3.145 -2.535 -4.653 1.00 0.00 C ATOM 768 O LEU A 51 2.201 -3.190 -4.193 1.00 0.00 O ATOM 769 CB LEU A 51 4.722 -0.958 -3.423 1.00 0.00 C ATOM 770 CG LEU A 51 5.925 -0.773 -2.473 1.00 0.00 C ATOM 771 CD1 LEU A 51 6.305 0.708 -2.366 1.00 0.00 C ATOM 772 CD2 LEU A 51 5.628 -1.290 -1.065 1.00 0.00 C ATOM 0 H LEU A 51 6.260 -2.159 -4.908 1.00 0.00 H new ATOM 0 HA LEU A 51 4.388 -3.027 -2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.880 -0.342 -4.309 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.827 -0.581 -2.928 1.00 0.00 H new ATOM 0 HG LEU A 51 6.747 -1.349 -2.898 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.155 0.818 -1.692 1.00 0.00 H new ATOM 0 HD12 LEU A 51 6.573 1.087 -3.352 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.458 1.274 -1.977 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.501 -1.140 -0.430 1.00 0.00 H new ATOM 0 HD22 LEU A 51 4.780 -0.746 -0.649 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.391 -2.353 -1.110 1.00 0.00 H new ATOM 784 N VAL A 52 3.108 -1.932 -5.847 1.00 0.00 N ATOM 785 CA VAL A 52 1.956 -1.941 -6.739 1.00 0.00 C ATOM 786 C VAL A 52 1.516 -3.379 -7.003 1.00 0.00 C ATOM 787 O VAL A 52 0.325 -3.663 -6.913 1.00 0.00 O ATOM 788 CB VAL A 52 2.286 -1.190 -8.049 1.00 0.00 C ATOM 789 CG1 VAL A 52 1.226 -1.409 -9.141 1.00 0.00 C ATOM 790 CG2 VAL A 52 2.403 0.324 -7.809 1.00 0.00 C ATOM 0 H VAL A 52 3.901 -1.413 -6.224 1.00 0.00 H new ATOM 0 HA VAL A 52 1.125 -1.419 -6.265 1.00 0.00 H new ATOM 0 HB VAL A 52 3.238 -1.600 -8.387 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.509 -0.859 -10.038 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.157 -2.472 -9.374 1.00 0.00 H new ATOM 0 HG13 VAL A 52 0.259 -1.052 -8.786 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.636 0.824 -8.749 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.459 0.705 -7.419 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.198 0.518 -7.088 1.00 0.00 H new ATOM 800 N GLN A 53 2.446 -4.283 -7.317 1.00 0.00 N ATOM 801 CA GLN A 53 2.091 -5.658 -7.593 1.00 0.00 C ATOM 802 C GLN A 53 1.582 -6.359 -6.344 1.00 0.00 C ATOM 803 O GLN A 53 0.628 -7.112 -6.476 1.00 0.00 O ATOM 804 CB GLN A 53 3.241 -6.416 -8.272 1.00 0.00 C ATOM 805 CG GLN A 53 2.721 -7.347 -9.379 1.00 0.00 C ATOM 806 CD GLN A 53 2.099 -6.534 -10.518 1.00 0.00 C ATOM 807 OE1 GLN A 53 2.801 -5.870 -11.273 1.00 0.00 O ATOM 808 NE2 GLN A 53 0.779 -6.548 -10.648 1.00 0.00 N ATOM 0 H GLN A 53 3.443 -4.080 -7.384 1.00 0.00 H new ATOM 0 HA GLN A 53 1.267 -5.653 -8.306 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.948 -5.703 -8.696 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.784 -7.000 -7.528 1.00 0.00 H new ATOM 0 HG2 GLN A 53 3.539 -7.956 -9.764 1.00 0.00 H new ATOM 0 HG3 GLN A 53 1.980 -8.032 -8.967 1.00 0.00 H new ATOM 0 HE21 GLN A 53 0.210 -7.106 -10.011 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.333 -6.001 -11.385 1.00 0.00 H new ATOM 817 N ALA A 54 2.161 -6.116 -5.161 1.00 0.00 N ATOM 818 CA ALA A 54 1.706 -6.745 -3.924 1.00 0.00 C ATOM 819 C ALA A 54 0.267 -6.327 -3.615 1.00 0.00 C ATOM 820 O ALA A 54 -0.492 -7.132 -3.072 1.00 0.00 O ATOM 821 CB ALA A 54 2.632 -6.406 -2.757 1.00 0.00 C ATOM 0 H ALA A 54 2.951 -5.483 -5.039 1.00 0.00 H new ATOM 0 HA ALA A 54 1.733 -7.826 -4.063 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.267 -6.889 -1.851 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.639 -6.761 -2.977 1.00 0.00 H new ATOM 0 HB3 ALA A 54 2.652 -5.326 -2.610 1.00 0.00 H new ATOM 827 N VAL A 55 -0.122 -5.086 -3.933 1.00 0.00 N ATOM 828 CA VAL A 55 -1.510 -4.694 -3.680 1.00 0.00 C ATOM 829 C VAL A 55 -2.426 -5.190 -4.825 1.00 0.00 C ATOM 830 O VAL A 55 -3.518 -5.697 -4.558 1.00 0.00 O ATOM 831 CB VAL A 55 -1.625 -3.200 -3.326 1.00 0.00 C ATOM 832 CG1 VAL A 55 -0.838 -2.888 -2.045 1.00 0.00 C ATOM 833 CG2 VAL A 55 -1.178 -2.242 -4.423 1.00 0.00 C ATOM 0 H VAL A 55 0.473 -4.368 -4.346 1.00 0.00 H new ATOM 0 HA VAL A 55 -1.879 -5.195 -2.785 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.693 -3.032 -3.186 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.931 -1.828 -1.810 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -1.237 -3.479 -1.220 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.213 -3.136 -2.194 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.297 -1.214 -4.079 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -0.131 -2.426 -4.662 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -1.787 -2.399 -5.314 1.00 0.00 H new ATOM 843 N GLU A 56 -1.969 -5.152 -6.082 1.00 0.00 N ATOM 844 CA GLU A 56 -2.750 -5.588 -7.240 1.00 0.00 C ATOM 845 C GLU A 56 -3.002 -7.093 -7.224 1.00 0.00 C ATOM 846 O GLU A 56 -4.098 -7.530 -7.574 1.00 0.00 O ATOM 847 CB GLU A 56 -2.076 -5.123 -8.542 1.00 0.00 C ATOM 848 CG GLU A 56 -2.952 -5.432 -9.766 1.00 0.00 C ATOM 849 CD GLU A 56 -2.446 -4.754 -11.036 1.00 0.00 C ATOM 850 OE1 GLU A 56 -1.521 -5.278 -11.702 1.00 0.00 O ATOM 851 OE2 GLU A 56 -2.993 -3.685 -11.389 1.00 0.00 O ATOM 0 H GLU A 56 -1.037 -4.814 -6.324 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.732 -5.118 -7.186 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.883 -4.051 -8.491 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -1.110 -5.616 -8.650 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.984 -6.510 -9.922 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.974 -5.108 -9.568 1.00 0.00 H new ATOM 858 N GLU A 57 -2.012 -7.900 -6.841 1.00 0.00 N ATOM 859 CA GLU A 57 -2.168 -9.349 -6.787 1.00 0.00 C ATOM 860 C GLU A 57 -3.158 -9.760 -5.698 1.00 0.00 C ATOM 861 O GLU A 57 -3.694 -10.868 -5.761 1.00 0.00 O ATOM 862 CB GLU A 57 -0.805 -10.049 -6.641 1.00 0.00 C ATOM 863 CG GLU A 57 -0.085 -9.805 -5.300 1.00 0.00 C ATOM 864 CD GLU A 57 -0.195 -10.931 -4.271 1.00 0.00 C ATOM 865 OE1 GLU A 57 -1.090 -11.803 -4.349 1.00 0.00 O ATOM 866 OE2 GLU A 57 0.712 -11.038 -3.407 1.00 0.00 O ATOM 0 H GLU A 57 -1.088 -7.569 -6.562 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.592 -9.681 -7.735 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.950 -11.122 -6.768 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.155 -9.717 -7.450 1.00 0.00 H new ATOM 0 HG2 GLU A 57 0.971 -9.626 -5.503 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -0.483 -8.893 -4.856 1.00 0.00 H new ATOM 873 N GLU A 58 -3.408 -8.872 -4.732 1.00 0.00 N ATOM 874 CA GLU A 58 -4.325 -9.119 -3.643 1.00 0.00 C ATOM 875 C GLU A 58 -5.747 -8.694 -4.011 1.00 0.00 C ATOM 876 O GLU A 58 -6.683 -9.304 -3.493 1.00 0.00 O ATOM 877 CB GLU A 58 -3.818 -8.409 -2.382 1.00 0.00 C ATOM 878 CG GLU A 58 -4.359 -9.038 -1.092 1.00 0.00 C ATOM 879 CD GLU A 58 -3.687 -10.376 -0.781 1.00 0.00 C ATOM 880 OE1 GLU A 58 -4.013 -11.405 -1.423 1.00 0.00 O ATOM 881 OE2 GLU A 58 -2.861 -10.421 0.158 1.00 0.00 O ATOM 0 H GLU A 58 -2.968 -7.953 -4.694 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.366 -10.189 -3.441 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -2.728 -8.438 -2.367 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -4.108 -7.359 -2.419 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.202 -8.351 -0.260 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.435 -9.186 -1.184 1.00 0.00 H new ATOM 888 N GLY A 59 -5.946 -7.676 -4.863 1.00 0.00 N ATOM 889 CA GLY A 59 -7.298 -7.274 -5.245 1.00 0.00 C ATOM 890 C GLY A 59 -7.581 -5.800 -5.530 1.00 0.00 C ATOM 891 O GLY A 59 -8.753 -5.490 -5.755 1.00 0.00 O ATOM 0 H GLY A 59 -5.199 -7.128 -5.291 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -7.570 -7.839 -6.137 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.972 -7.590 -4.449 1.00 0.00 H new ATOM 895 N TYR A 60 -6.623 -4.872 -5.533 1.00 0.00 N ATOM 896 CA TYR A 60 -6.903 -3.448 -5.794 1.00 0.00 C ATOM 897 C TYR A 60 -5.723 -2.850 -6.559 1.00 0.00 C ATOM 898 O TYR A 60 -4.576 -3.189 -6.271 1.00 0.00 O ATOM 899 CB TYR A 60 -7.238 -2.716 -4.473 1.00 0.00 C ATOM 900 CG TYR A 60 -6.763 -3.431 -3.216 1.00 0.00 C ATOM 901 CD1 TYR A 60 -5.386 -3.518 -2.966 1.00 0.00 C ATOM 902 CD2 TYR A 60 -7.666 -4.154 -2.409 1.00 0.00 C ATOM 903 CE1 TYR A 60 -4.899 -4.352 -1.947 1.00 0.00 C ATOM 904 CE2 TYR A 60 -7.183 -4.981 -1.377 1.00 0.00 C ATOM 905 CZ TYR A 60 -5.793 -5.096 -1.152 1.00 0.00 C ATOM 906 OH TYR A 60 -5.314 -5.938 -0.193 1.00 0.00 O ATOM 0 H TYR A 60 -5.639 -5.077 -5.357 1.00 0.00 H new ATOM 0 HA TYR A 60 -7.786 -3.328 -6.422 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.792 -1.722 -4.500 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -8.318 -2.580 -4.412 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -4.695 -2.939 -3.561 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -8.729 -4.073 -2.583 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -3.836 -4.423 -1.772 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -7.877 -5.529 -0.756 1.00 0.00 H new ATOM 0 HH TYR A 60 -6.064 -6.373 0.264 1.00 0.00 H new ATOM 916 N LYS A 61 -5.983 -2.002 -7.562 1.00 0.00 N ATOM 917 CA LYS A 61 -4.912 -1.413 -8.368 1.00 0.00 C ATOM 918 C LYS A 61 -4.214 -0.323 -7.581 1.00 0.00 C ATOM 919 O LYS A 61 -4.751 0.166 -6.587 1.00 0.00 O ATOM 920 CB LYS A 61 -5.466 -0.812 -9.669 1.00 0.00 C ATOM 921 CG LYS A 61 -6.185 -1.839 -10.554 1.00 0.00 C ATOM 922 CD LYS A 61 -6.578 -1.235 -11.908 1.00 0.00 C ATOM 923 CE LYS A 61 -7.607 -0.113 -11.739 1.00 0.00 C ATOM 924 NZ LYS A 61 -7.999 0.491 -13.024 1.00 0.00 N ATOM 0 H LYS A 61 -6.922 -1.711 -7.832 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.206 -2.205 -8.618 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.158 -0.007 -9.423 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -4.647 -0.367 -10.233 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -5.537 -2.701 -10.713 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.077 -2.201 -10.043 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.690 -0.845 -12.406 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -6.988 -2.014 -12.551 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.493 -0.509 -11.242 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.195 0.659 -11.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.696 1.244 -12.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -7.160 0.894 -13.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -8.418 -0.238 -13.637 1.00 0.00 H new ATOM 938 N ALA A 62 -3.029 0.090 -8.019 1.00 0.00 N ATOM 939 CA ALA A 62 -2.290 1.142 -7.350 1.00 0.00 C ATOM 940 C ALA A 62 -1.404 1.883 -8.332 1.00 0.00 C ATOM 941 O ALA A 62 -1.094 1.394 -9.419 1.00 0.00 O ATOM 942 CB ALA A 62 -1.471 0.562 -6.203 1.00 0.00 C ATOM 0 H ALA A 62 -2.562 -0.294 -8.840 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.000 1.858 -6.936 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.920 1.362 -5.708 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.138 0.083 -5.486 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -0.769 -0.174 -6.593 1.00 0.00 H new ATOM 948 N GLU A 63 -0.995 3.080 -7.935 1.00 0.00 N ATOM 949 CA GLU A 63 -0.148 3.962 -8.705 1.00 0.00 C ATOM 950 C GLU A 63 0.631 4.803 -7.695 1.00 0.00 C ATOM 951 O GLU A 63 0.041 5.342 -6.758 1.00 0.00 O ATOM 952 CB GLU A 63 -1.041 4.807 -9.628 1.00 0.00 C ATOM 953 CG GLU A 63 -0.262 5.422 -10.791 1.00 0.00 C ATOM 954 CD GLU A 63 0.334 4.376 -11.736 1.00 0.00 C ATOM 955 OE1 GLU A 63 -0.372 3.426 -12.147 1.00 0.00 O ATOM 956 OE2 GLU A 63 1.548 4.449 -12.028 1.00 0.00 O ATOM 0 H GLU A 63 -1.258 3.473 -7.031 1.00 0.00 H new ATOM 0 HA GLU A 63 0.560 3.434 -9.344 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.844 4.184 -10.022 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -1.509 5.602 -9.048 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -0.923 6.078 -11.356 1.00 0.00 H new ATOM 0 HG3 GLU A 63 0.541 6.043 -10.394 1.00 0.00 H new ATOM 963 N VAL A 64 1.953 4.874 -7.819 1.00 0.00 N ATOM 964 CA VAL A 64 2.757 5.653 -6.881 1.00 0.00 C ATOM 965 C VAL A 64 2.683 7.155 -7.188 1.00 0.00 C ATOM 966 O VAL A 64 2.293 7.556 -8.291 1.00 0.00 O ATOM 967 CB VAL A 64 4.199 5.108 -6.830 1.00 0.00 C ATOM 968 CG1 VAL A 64 4.188 3.669 -6.291 1.00 0.00 C ATOM 969 CG2 VAL A 64 4.925 5.147 -8.184 1.00 0.00 C ATOM 0 H VAL A 64 2.487 4.407 -8.552 1.00 0.00 H new ATOM 0 HA VAL A 64 2.341 5.539 -5.880 1.00 0.00 H new ATOM 0 HB VAL A 64 4.755 5.768 -6.164 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.208 3.286 -6.256 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.762 3.659 -5.288 1.00 0.00 H new ATOM 0 HG13 VAL A 64 3.586 3.039 -6.947 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.933 4.748 -8.068 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.377 4.544 -8.908 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.981 6.177 -8.537 1.00 0.00 H new ATOM 979 N LEU A 65 3.052 7.986 -6.206 1.00 0.00 N ATOM 980 CA LEU A 65 3.076 9.448 -6.288 1.00 0.00 C ATOM 981 C LEU A 65 4.511 9.931 -6.079 1.00 0.00 C ATOM 982 O LEU A 65 5.388 9.146 -5.701 1.00 0.00 O ATOM 983 CB LEU A 65 2.168 10.113 -5.235 1.00 0.00 C ATOM 984 CG LEU A 65 0.699 9.664 -5.187 1.00 0.00 C ATOM 985 CD1 LEU A 65 -0.053 10.547 -4.187 1.00 0.00 C ATOM 986 CD2 LEU A 65 0.002 9.769 -6.542 1.00 0.00 C ATOM 0 H LEU A 65 3.354 7.642 -5.295 1.00 0.00 H new ATOM 0 HA LEU A 65 2.702 9.730 -7.272 1.00 0.00 H new ATOM 0 HB2 LEU A 65 2.607 9.938 -4.253 1.00 0.00 H new ATOM 0 HB3 LEU A 65 2.186 11.189 -5.405 1.00 0.00 H new ATOM 0 HG LEU A 65 0.690 8.615 -4.890 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -1.098 10.239 -4.143 1.00 0.00 H new ATOM 0 HD12 LEU A 65 0.398 10.444 -3.200 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.005 11.588 -4.505 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -1.032 9.438 -6.446 1.00 0.00 H new ATOM 0 HD22 LEU A 65 0.022 10.804 -6.882 1.00 0.00 H new ATOM 0 HD23 LEU A 65 0.518 9.139 -7.266 1.00 0.00 H new ATOM 998 N ALA A 66 4.769 11.213 -6.334 1.00 0.00 N ATOM 999 CA ALA A 66 6.084 11.812 -6.171 1.00 0.00 C ATOM 1000 C ALA A 66 6.302 12.167 -4.709 1.00 0.00 C ATOM 1001 O ALA A 66 5.474 12.917 -4.144 1.00 0.00 O ATOM 1002 CB ALA A 66 6.229 13.049 -7.060 1.00 0.00 C ATOM 0 H ALA A 66 4.060 11.868 -6.663 1.00 0.00 H new ATOM 0 HA ALA A 66 6.844 11.093 -6.478 1.00 0.00 H new ATOM 0 HB1 ALA A 66 7.220 13.482 -6.923 1.00 0.00 H new ATOM 0 HB2 ALA A 66 6.099 12.764 -8.104 1.00 0.00 H new ATOM 0 HB3 ALA A 66 5.471 13.784 -6.787 1.00 0.00 H new