USER MOD reduce.3.24.130724 H: found=0, std=0, add=522, rem=0, adj=10 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 Set 1.1: A 11 CYS SG : rot 18:sc= 0.147 USER MOD Set 1.2: A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 155:sc= -0.095 (180deg=-0.175) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= 0.75 (180deg=0.352) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 12 ASN : amide:sc=-0.00363 K(o=-0.0036,f=-2.7!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 14 CYS SG : rot 113:sc= 1.02 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 68:sc= 0.941 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= -0.0146 (180deg=-0.118) USER MOD Single : A 34 SER OG : rot 67:sc= 1.24 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot -39:sc= 0.0745 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 1.12 K(o=1.1,f=-0.043) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.232 5.419 1.618 1.00 0.00 N ATOM 2 CA MET A 1 10.296 6.549 1.601 1.00 0.00 C ATOM 3 C MET A 1 9.621 6.584 0.244 1.00 0.00 C ATOM 4 O MET A 1 10.269 6.929 -0.747 1.00 0.00 O ATOM 5 CB MET A 1 10.978 7.886 1.946 1.00 0.00 C ATOM 6 CG MET A 1 12.267 8.203 1.163 1.00 0.00 C ATOM 7 SD MET A 1 13.807 7.974 2.092 1.00 0.00 S ATOM 8 CE MET A 1 14.988 8.224 0.742 1.00 0.00 C ATOM 0 H1 MET A 1 11.984 5.602 2.313 1.00 0.00 H new ATOM 0 H2 MET A 1 10.723 4.550 1.879 1.00 0.00 H new ATOM 0 H3 MET A 1 11.653 5.303 0.674 1.00 0.00 H new ATOM 0 HA MET A 1 9.546 6.406 2.379 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.264 8.691 1.775 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.212 7.889 3.011 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.299 7.571 0.275 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.219 9.236 0.818 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.004 8.121 1.123 1.00 0.00 H new ATOM 0 HE2 MET A 1 14.815 7.480 -0.035 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.857 9.222 0.324 1.00 0.00 H new ATOM 18 N LEU A 2 8.364 6.142 0.181 1.00 0.00 N ATOM 19 CA LEU A 2 7.564 6.120 -1.036 1.00 0.00 C ATOM 20 C LEU A 2 6.108 6.413 -0.655 1.00 0.00 C ATOM 21 O LEU A 2 5.751 6.390 0.531 1.00 0.00 O ATOM 22 CB LEU A 2 7.687 4.763 -1.772 1.00 0.00 C ATOM 23 CG LEU A 2 9.055 4.426 -2.396 1.00 0.00 C ATOM 24 CD1 LEU A 2 9.029 2.977 -2.899 1.00 0.00 C ATOM 25 CD2 LEU A 2 9.387 5.355 -3.562 1.00 0.00 C ATOM 0 H LEU A 2 7.866 5.782 0.995 1.00 0.00 H new ATOM 0 HA LEU A 2 7.928 6.880 -1.727 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.432 3.971 -1.067 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.938 4.738 -2.564 1.00 0.00 H new ATOM 0 HG LEU A 2 9.821 4.557 -1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.993 2.729 -3.343 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.830 2.305 -2.064 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.245 2.866 -3.648 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.359 5.086 -3.976 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.624 5.257 -4.334 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.415 6.386 -3.209 1.00 0.00 H new ATOM 37 N LYS A 3 5.267 6.719 -1.644 1.00 0.00 N ATOM 38 CA LYS A 3 3.840 6.978 -1.475 1.00 0.00 C ATOM 39 C LYS A 3 3.163 6.061 -2.478 1.00 0.00 C ATOM 40 O LYS A 3 3.544 6.068 -3.651 1.00 0.00 O ATOM 41 CB LYS A 3 3.417 8.435 -1.708 1.00 0.00 C ATOM 42 CG LYS A 3 4.351 9.512 -1.144 1.00 0.00 C ATOM 43 CD LYS A 3 3.607 10.854 -1.097 1.00 0.00 C ATOM 44 CE LYS A 3 4.531 12.042 -0.861 1.00 0.00 C ATOM 45 NZ LYS A 3 5.241 12.050 0.434 1.00 0.00 N ATOM 0 H LYS A 3 5.572 6.795 -2.614 1.00 0.00 H new ATOM 0 HA LYS A 3 3.555 6.791 -0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.319 8.595 -2.782 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.428 8.578 -1.273 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.685 9.233 -0.145 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.242 9.599 -1.765 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.071 10.999 -2.035 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.859 10.820 -0.305 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.271 12.069 -1.661 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.944 12.957 -0.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.842 12.897 0.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.548 12.060 1.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.834 11.199 0.510 1.00 0.00 H new ATOM 59 N LEU A 4 2.239 5.222 -2.021 1.00 0.00 N ATOM 60 CA LEU A 4 1.504 4.274 -2.842 1.00 0.00 C ATOM 61 C LEU A 4 0.063 4.756 -2.952 1.00 0.00 C ATOM 62 O LEU A 4 -0.635 4.915 -1.953 1.00 0.00 O ATOM 63 CB LEU A 4 1.586 2.863 -2.236 1.00 0.00 C ATOM 64 CG LEU A 4 1.127 1.770 -3.225 1.00 0.00 C ATOM 65 CD1 LEU A 4 2.204 1.465 -4.272 1.00 0.00 C ATOM 66 CD2 LEU A 4 0.820 0.474 -2.474 1.00 0.00 C ATOM 0 H LEU A 4 1.975 5.184 -1.037 1.00 0.00 H new ATOM 0 HA LEU A 4 1.939 4.217 -3.840 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.612 2.662 -1.927 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.969 2.820 -1.339 1.00 0.00 H new ATOM 0 HG LEU A 4 0.235 2.148 -3.726 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.844 0.691 -4.950 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.427 2.369 -4.839 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.109 1.118 -3.773 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.497 -0.289 -3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.716 0.133 -1.956 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.027 0.653 -1.748 1.00 0.00 H new ATOM 78 N LYS A 5 -0.358 5.097 -4.160 1.00 0.00 N ATOM 79 CA LYS A 5 -1.700 5.555 -4.482 1.00 0.00 C ATOM 80 C LYS A 5 -2.450 4.262 -4.771 1.00 0.00 C ATOM 81 O LYS A 5 -1.988 3.485 -5.609 1.00 0.00 O ATOM 82 CB LYS A 5 -1.681 6.468 -5.727 1.00 0.00 C ATOM 83 CG LYS A 5 -0.572 7.534 -5.733 1.00 0.00 C ATOM 84 CD LYS A 5 -0.736 8.675 -4.723 1.00 0.00 C ATOM 85 CE LYS A 5 -1.759 9.720 -5.190 1.00 0.00 C ATOM 86 NZ LYS A 5 -1.509 11.053 -4.593 1.00 0.00 N ATOM 0 H LYS A 5 0.252 5.061 -4.977 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.155 6.144 -3.686 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.570 5.845 -6.615 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.646 6.968 -5.807 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.381 7.040 -5.543 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.514 7.965 -6.733 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.050 8.266 -3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.228 9.158 -4.564 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.726 9.798 -6.277 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.763 9.387 -4.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.098 11.764 -5.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.747 11.030 -3.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.506 11.302 -4.707 1.00 0.00 H new ATOM 100 N VAL A 6 -3.557 3.993 -4.088 1.00 0.00 N ATOM 101 CA VAL A 6 -4.352 2.787 -4.277 1.00 0.00 C ATOM 102 C VAL A 6 -5.794 3.222 -4.510 1.00 0.00 C ATOM 103 O VAL A 6 -6.327 4.058 -3.772 1.00 0.00 O ATOM 104 CB VAL A 6 -4.191 1.853 -3.061 1.00 0.00 C ATOM 105 CG1 VAL A 6 -4.998 0.562 -3.254 1.00 0.00 C ATOM 106 CG2 VAL A 6 -2.711 1.498 -2.839 1.00 0.00 C ATOM 0 H VAL A 6 -3.933 4.618 -3.375 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.018 2.214 -5.142 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.568 2.383 -2.186 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.869 -0.081 -2.384 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.054 0.807 -3.371 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.645 0.042 -4.145 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.621 0.838 -1.976 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.321 0.994 -3.723 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.141 2.410 -2.660 1.00 0.00 H new ATOM 116 N GLU A 7 -6.438 2.683 -5.539 1.00 0.00 N ATOM 117 CA GLU A 7 -7.815 2.985 -5.895 1.00 0.00 C ATOM 118 C GLU A 7 -8.501 1.679 -6.295 1.00 0.00 C ATOM 119 O GLU A 7 -7.845 0.716 -6.700 1.00 0.00 O ATOM 120 CB GLU A 7 -7.811 4.055 -7.000 1.00 0.00 C ATOM 121 CG GLU A 7 -9.194 4.633 -7.318 1.00 0.00 C ATOM 122 CD GLU A 7 -9.084 6.048 -7.896 1.00 0.00 C ATOM 123 OE1 GLU A 7 -8.829 6.216 -9.114 1.00 0.00 O ATOM 124 OE2 GLU A 7 -9.317 7.021 -7.134 1.00 0.00 O ATOM 0 H GLU A 7 -6.002 2.005 -6.165 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.382 3.400 -5.062 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -7.150 4.868 -6.701 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -7.393 3.622 -7.909 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -9.707 3.986 -8.029 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -9.800 4.654 -6.412 1.00 0.00 H new ATOM 131 N GLY A 8 -9.826 1.648 -6.194 1.00 0.00 N ATOM 132 CA GLY A 8 -10.638 0.495 -6.523 1.00 0.00 C ATOM 133 C GLY A 8 -11.890 0.541 -5.667 1.00 0.00 C ATOM 134 O GLY A 8 -12.969 0.861 -6.171 1.00 0.00 O ATOM 0 H GLY A 8 -10.373 2.447 -5.873 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -10.900 0.503 -7.581 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -10.084 -0.426 -6.339 1.00 0.00 H new ATOM 138 N MET A 9 -11.758 0.229 -4.378 1.00 0.00 N ATOM 139 CA MET A 9 -12.850 0.247 -3.418 1.00 0.00 C ATOM 140 C MET A 9 -12.274 0.599 -2.045 1.00 0.00 C ATOM 141 O MET A 9 -11.163 0.194 -1.699 1.00 0.00 O ATOM 142 CB MET A 9 -13.574 -1.114 -3.388 1.00 0.00 C ATOM 143 CG MET A 9 -14.930 -1.041 -2.676 1.00 0.00 C ATOM 144 SD MET A 9 -16.236 -0.171 -3.583 1.00 0.00 S ATOM 145 CE MET A 9 -16.702 -1.472 -4.760 1.00 0.00 C ATOM 0 H MET A 9 -10.867 -0.049 -3.968 1.00 0.00 H new ATOM 0 HA MET A 9 -13.589 0.994 -3.706 1.00 0.00 H new ATOM 0 HB2 MET A 9 -13.722 -1.466 -4.409 1.00 0.00 H new ATOM 0 HB3 MET A 9 -12.942 -1.847 -2.886 1.00 0.00 H new ATOM 0 HG2 MET A 9 -15.268 -2.056 -2.470 1.00 0.00 H new ATOM 0 HG3 MET A 9 -14.790 -0.550 -1.713 1.00 0.00 H new ATOM 0 HE1 MET A 9 -17.502 -1.109 -5.406 1.00 0.00 H new ATOM 0 HE2 MET A 9 -15.838 -1.739 -5.368 1.00 0.00 H new ATOM 0 HE3 MET A 9 -17.047 -2.350 -4.214 1.00 0.00 H new ATOM 155 N THR A 10 -13.025 1.375 -1.276 1.00 0.00 N ATOM 156 CA THR A 10 -12.701 1.822 0.071 1.00 0.00 C ATOM 157 C THR A 10 -13.115 0.672 0.997 1.00 0.00 C ATOM 158 O THR A 10 -14.284 0.269 0.983 1.00 0.00 O ATOM 159 CB THR A 10 -13.452 3.141 0.371 1.00 0.00 C ATOM 160 OG1 THR A 10 -14.569 3.330 -0.496 1.00 0.00 O ATOM 161 CG2 THR A 10 -12.553 4.363 0.179 1.00 0.00 C ATOM 0 H THR A 10 -13.927 1.729 -1.594 1.00 0.00 H new ATOM 0 HA THR A 10 -11.643 2.043 0.209 1.00 0.00 H new ATOM 0 HB THR A 10 -13.777 3.053 1.408 1.00 0.00 H new ATOM 0 HG1 THR A 10 -15.017 4.173 -0.273 1.00 0.00 H new ATOM 0 HG21 THR A 10 -13.118 5.269 0.400 1.00 0.00 H new ATOM 0 HG22 THR A 10 -11.698 4.295 0.852 1.00 0.00 H new ATOM 0 HG23 THR A 10 -12.201 4.397 -0.852 1.00 0.00 H new ATOM 169 N CYS A 11 -12.163 0.063 1.702 1.00 0.00 N ATOM 170 CA CYS A 11 -12.382 -1.048 2.616 1.00 0.00 C ATOM 171 C CYS A 11 -11.411 -0.881 3.774 1.00 0.00 C ATOM 172 O CYS A 11 -10.202 -0.988 3.570 1.00 0.00 O ATOM 173 CB CYS A 11 -12.099 -2.387 1.925 1.00 0.00 C ATOM 174 SG CYS A 11 -13.424 -2.896 0.795 1.00 0.00 S ATOM 0 H CYS A 11 -11.184 0.343 1.648 1.00 0.00 H new ATOM 0 HA CYS A 11 -13.418 -1.048 2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -11.164 -2.312 1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -11.959 -3.158 2.683 1.00 0.00 H new ATOM 0 HG CYS A 11 -14.169 -1.869 0.509 1.00 0.00 H new ATOM 180 N ASN A 12 -11.929 -0.696 4.985 1.00 0.00 N ATOM 181 CA ASN A 12 -11.118 -0.510 6.186 1.00 0.00 C ATOM 182 C ASN A 12 -10.224 -1.730 6.402 1.00 0.00 C ATOM 183 O ASN A 12 -9.022 -1.583 6.621 1.00 0.00 O ATOM 184 CB ASN A 12 -11.988 -0.212 7.422 1.00 0.00 C ATOM 185 CG ASN A 12 -12.890 1.021 7.286 1.00 0.00 C ATOM 186 OD1 ASN A 12 -13.651 1.153 6.329 1.00 0.00 O ATOM 187 ND2 ASN A 12 -12.906 1.925 8.247 1.00 0.00 N ATOM 0 H ASN A 12 -12.933 -0.671 5.163 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.481 0.363 6.041 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -12.612 -1.081 7.629 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -11.336 -0.075 8.285 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -13.543 2.719 8.190 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.281 1.830 9.047 1.00 0.00 H new ATOM 194 N HIS A 13 -10.764 -2.947 6.249 1.00 0.00 N ATOM 195 CA HIS A 13 -9.970 -4.159 6.431 1.00 0.00 C ATOM 196 C HIS A 13 -8.860 -4.329 5.381 1.00 0.00 C ATOM 197 O HIS A 13 -8.013 -5.205 5.556 1.00 0.00 O ATOM 198 CB HIS A 13 -10.849 -5.415 6.508 1.00 0.00 C ATOM 199 CG HIS A 13 -11.288 -5.963 5.172 1.00 0.00 C ATOM 200 ND1 HIS A 13 -10.605 -6.883 4.399 1.00 0.00 N ATOM 201 CD2 HIS A 13 -12.465 -5.682 4.539 1.00 0.00 C ATOM 202 CE1 HIS A 13 -11.375 -7.187 3.342 1.00 0.00 C ATOM 203 NE2 HIS A 13 -12.494 -6.437 3.361 1.00 0.00 N ATOM 0 H HIS A 13 -11.740 -3.113 6.002 1.00 0.00 H new ATOM 0 HA HIS A 13 -9.470 -4.034 7.391 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -10.302 -6.192 7.042 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.735 -5.186 7.100 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -13.231 -5.003 4.883 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.133 -7.923 2.589 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -13.225 -6.422 2.650 1.00 0.00 H new ATOM 211 N CYS A 14 -8.847 -3.550 4.287 1.00 0.00 N ATOM 212 CA CYS A 14 -7.803 -3.665 3.273 1.00 0.00 C ATOM 213 C CYS A 14 -6.447 -3.369 3.924 1.00 0.00 C ATOM 214 O CYS A 14 -5.449 -3.995 3.575 1.00 0.00 O ATOM 215 CB CYS A 14 -8.086 -2.717 2.100 1.00 0.00 C ATOM 216 SG CYS A 14 -6.943 -3.034 0.726 1.00 0.00 S ATOM 0 H CYS A 14 -9.549 -2.837 4.088 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.786 -4.677 2.869 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.114 -2.847 1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.987 -1.683 2.430 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.603 -3.516 -0.285 1.00 0.00 H new ATOM 222 N VAL A 15 -6.408 -2.474 4.916 1.00 0.00 N ATOM 223 CA VAL A 15 -5.200 -2.093 5.638 1.00 0.00 C ATOM 224 C VAL A 15 -4.515 -3.332 6.244 1.00 0.00 C ATOM 225 O VAL A 15 -3.281 -3.366 6.356 1.00 0.00 O ATOM 226 CB VAL A 15 -5.573 -1.021 6.688 1.00 0.00 C ATOM 227 CG1 VAL A 15 -4.341 -0.520 7.451 1.00 0.00 C ATOM 228 CG2 VAL A 15 -6.246 0.193 6.019 1.00 0.00 C ATOM 0 H VAL A 15 -7.240 -1.984 5.244 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.467 -1.656 4.960 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.262 -1.498 7.385 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.645 0.232 8.179 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.868 -1.355 7.968 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.633 -0.080 6.749 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.499 0.933 6.778 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.562 0.635 5.295 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.154 -0.129 5.510 1.00 0.00 H new ATOM 238 N MET A 16 -5.288 -4.365 6.622 1.00 0.00 N ATOM 239 CA MET A 16 -4.716 -5.577 7.190 1.00 0.00 C ATOM 240 C MET A 16 -3.896 -6.272 6.107 1.00 0.00 C ATOM 241 O MET A 16 -2.720 -6.557 6.333 1.00 0.00 O ATOM 242 CB MET A 16 -5.798 -6.549 7.701 1.00 0.00 C ATOM 243 CG MET A 16 -6.449 -6.150 9.027 1.00 0.00 C ATOM 244 SD MET A 16 -7.401 -4.612 8.991 1.00 0.00 S ATOM 245 CE MET A 16 -8.387 -4.807 10.495 1.00 0.00 C ATOM 0 H MET A 16 -6.305 -4.376 6.541 1.00 0.00 H new ATOM 0 HA MET A 16 -4.098 -5.296 8.043 1.00 0.00 H new ATOM 0 HB2 MET A 16 -6.576 -6.635 6.942 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.353 -7.538 7.814 1.00 0.00 H new ATOM 0 HG2 MET A 16 -7.107 -6.958 9.347 1.00 0.00 H new ATOM 0 HG3 MET A 16 -5.669 -6.057 9.782 1.00 0.00 H new ATOM 0 HE1 MET A 16 -9.033 -3.938 10.622 1.00 0.00 H new ATOM 0 HE2 MET A 16 -8.999 -5.706 10.415 1.00 0.00 H new ATOM 0 HE3 MET A 16 -7.724 -4.895 11.356 1.00 0.00 H new ATOM 255 N ALA A 17 -4.485 -6.489 4.925 1.00 0.00 N ATOM 256 CA ALA A 17 -3.830 -7.147 3.797 1.00 0.00 C ATOM 257 C ALA A 17 -2.634 -6.332 3.316 1.00 0.00 C ATOM 258 O ALA A 17 -1.565 -6.898 3.102 1.00 0.00 O ATOM 259 CB ALA A 17 -4.822 -7.372 2.654 1.00 0.00 C ATOM 0 H ALA A 17 -5.445 -6.207 4.726 1.00 0.00 H new ATOM 0 HA ALA A 17 -3.468 -8.118 4.134 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.315 -7.863 1.823 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.641 -8.001 3.002 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.217 -6.412 2.321 1.00 0.00 H new ATOM 265 N VAL A 18 -2.787 -5.009 3.205 1.00 0.00 N ATOM 266 CA VAL A 18 -1.713 -4.127 2.770 1.00 0.00 C ATOM 267 C VAL A 18 -0.523 -4.324 3.709 1.00 0.00 C ATOM 268 O VAL A 18 0.575 -4.611 3.241 1.00 0.00 O ATOM 269 CB VAL A 18 -2.209 -2.667 2.704 1.00 0.00 C ATOM 270 CG1 VAL A 18 -1.064 -1.668 2.497 1.00 0.00 C ATOM 271 CG2 VAL A 18 -3.217 -2.478 1.559 1.00 0.00 C ATOM 0 H VAL A 18 -3.660 -4.525 3.415 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.387 -4.373 1.759 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.683 -2.470 3.666 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.467 -0.656 2.458 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.359 -1.746 3.325 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.551 -1.891 1.561 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.550 -1.440 1.535 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.741 -2.728 0.611 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.075 -3.131 1.718 1.00 0.00 H new ATOM 281 N THR A 19 -0.712 -4.233 5.032 1.00 0.00 N ATOM 282 CA THR A 19 0.423 -4.421 5.931 1.00 0.00 C ATOM 283 C THR A 19 0.988 -5.848 5.804 1.00 0.00 C ATOM 284 O THR A 19 2.206 -6.011 5.807 1.00 0.00 O ATOM 285 CB THR A 19 0.087 -4.080 7.390 1.00 0.00 C ATOM 286 OG1 THR A 19 -0.746 -2.938 7.539 1.00 0.00 O ATOM 287 CG2 THR A 19 1.372 -3.820 8.188 1.00 0.00 C ATOM 0 H THR A 19 -1.604 -4.038 5.486 1.00 0.00 H new ATOM 0 HA THR A 19 1.194 -3.715 5.622 1.00 0.00 H new ATOM 0 HB THR A 19 -0.456 -4.947 7.766 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.640 -3.138 7.192 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.117 -3.580 9.220 1.00 0.00 H new ATOM 0 HG22 THR A 19 2.000 -4.711 8.167 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.913 -2.985 7.744 1.00 0.00 H new ATOM 295 N LYS A 20 0.140 -6.884 5.680 1.00 0.00 N ATOM 296 CA LYS A 20 0.587 -8.276 5.552 1.00 0.00 C ATOM 297 C LYS A 20 1.523 -8.423 4.355 1.00 0.00 C ATOM 298 O LYS A 20 2.662 -8.856 4.526 1.00 0.00 O ATOM 299 CB LYS A 20 -0.613 -9.233 5.394 1.00 0.00 C ATOM 300 CG LYS A 20 -1.524 -9.374 6.623 1.00 0.00 C ATOM 301 CD LYS A 20 -1.193 -10.569 7.514 1.00 0.00 C ATOM 302 CE LYS A 20 0.113 -10.327 8.269 1.00 0.00 C ATOM 303 NZ LYS A 20 0.381 -11.416 9.216 1.00 0.00 N ATOM 0 H LYS A 20 -0.874 -6.776 5.666 1.00 0.00 H new ATOM 0 HA LYS A 20 1.122 -8.541 6.464 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.218 -8.891 4.554 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.234 -10.221 5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.457 -8.463 7.217 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.557 -9.461 6.287 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.004 -10.738 8.223 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.108 -11.470 6.907 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.937 -10.245 7.561 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.058 -9.379 8.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.273 -11.229 9.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.396 -11.477 9.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.456 -12.315 8.699 1.00 0.00 H new ATOM 317 N ALA A 21 1.077 -8.021 3.166 1.00 0.00 N ATOM 318 CA ALA A 21 1.877 -8.122 1.956 1.00 0.00 C ATOM 319 C ALA A 21 3.104 -7.230 2.019 1.00 0.00 C ATOM 320 O ALA A 21 4.164 -7.616 1.527 1.00 0.00 O ATOM 321 CB ALA A 21 1.030 -7.779 0.742 1.00 0.00 C ATOM 0 H ALA A 21 0.152 -7.617 3.019 1.00 0.00 H new ATOM 0 HA ALA A 21 2.226 -9.151 1.869 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.638 -7.857 -0.160 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.191 -8.472 0.676 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.652 -6.761 0.838 1.00 0.00 H new ATOM 327 N LEU A 22 2.995 -6.040 2.616 1.00 0.00 N ATOM 328 CA LEU A 22 4.123 -5.125 2.754 1.00 0.00 C ATOM 329 C LEU A 22 5.202 -5.862 3.553 1.00 0.00 C ATOM 330 O LEU A 22 6.358 -5.902 3.131 1.00 0.00 O ATOM 331 CB LEU A 22 3.679 -3.798 3.392 1.00 0.00 C ATOM 332 CG LEU A 22 3.090 -2.739 2.418 1.00 0.00 C ATOM 333 CD1 LEU A 22 4.143 -1.668 2.126 1.00 0.00 C ATOM 334 CD2 LEU A 22 2.557 -3.242 1.061 1.00 0.00 C ATOM 0 H LEU A 22 2.125 -5.688 3.015 1.00 0.00 H new ATOM 0 HA LEU A 22 4.534 -4.842 1.785 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.932 -4.016 4.155 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.536 -3.358 3.901 1.00 0.00 H new ATOM 0 HG LEU A 22 2.217 -2.367 2.955 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.728 -0.927 1.443 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.435 -1.181 3.057 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.017 -2.132 1.670 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.177 -2.399 0.484 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.364 -3.725 0.509 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.753 -3.959 1.229 1.00 0.00 H new ATOM 346 N LYS A 23 4.810 -6.536 4.640 1.00 0.00 N ATOM 347 CA LYS A 23 5.683 -7.307 5.521 1.00 0.00 C ATOM 348 C LYS A 23 6.375 -8.482 4.835 1.00 0.00 C ATOM 349 O LYS A 23 7.240 -9.087 5.474 1.00 0.00 O ATOM 350 CB LYS A 23 4.875 -7.786 6.744 1.00 0.00 C ATOM 351 CG LYS A 23 5.748 -7.951 7.990 1.00 0.00 C ATOM 352 CD LYS A 23 4.944 -8.377 9.211 1.00 0.00 C ATOM 353 CE LYS A 23 5.856 -8.218 10.427 1.00 0.00 C ATOM 354 NZ LYS A 23 5.161 -8.600 11.664 1.00 0.00 N ATOM 0 H LYS A 23 3.835 -6.558 4.939 1.00 0.00 H new ATOM 0 HA LYS A 23 6.488 -6.642 5.834 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.079 -7.071 6.953 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.396 -8.737 6.510 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.522 -8.692 7.792 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.255 -7.010 8.202 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.050 -7.763 9.317 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.611 -9.410 9.112 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.746 -8.835 10.301 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.193 -7.184 10.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.803 -8.482 12.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.326 -7.994 11.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.862 -9.594 11.601 1.00 0.00 H new ATOM 368 N LYS A 24 6.048 -8.852 3.586 1.00 0.00 N ATOM 369 CA LYS A 24 6.739 -9.970 2.930 1.00 0.00 C ATOM 370 C LYS A 24 8.241 -9.679 2.798 1.00 0.00 C ATOM 371 O LYS A 24 9.009 -10.613 2.587 1.00 0.00 O ATOM 372 CB LYS A 24 6.060 -10.382 1.610 1.00 0.00 C ATOM 373 CG LYS A 24 6.408 -9.489 0.407 1.00 0.00 C ATOM 374 CD LYS A 24 5.393 -9.688 -0.728 1.00 0.00 C ATOM 375 CE LYS A 24 5.671 -8.747 -1.905 1.00 0.00 C ATOM 376 NZ LYS A 24 4.914 -9.152 -3.109 1.00 0.00 N ATOM 0 H LYS A 24 5.326 -8.404 3.022 1.00 0.00 H new ATOM 0 HA LYS A 24 6.653 -10.849 3.569 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.341 -11.409 1.377 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.980 -10.372 1.753 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.417 -8.443 0.714 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.411 -9.725 0.051 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.429 -10.722 -1.072 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.386 -9.512 -0.351 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.401 -7.727 -1.629 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.738 -8.745 -2.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.124 -8.496 -3.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.190 -10.116 -3.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.895 -9.130 -2.902 1.00 0.00 H new ATOM 390 N VAL A 25 8.668 -8.418 2.904 1.00 0.00 N ATOM 391 CA VAL A 25 10.057 -7.994 2.843 1.00 0.00 C ATOM 392 C VAL A 25 10.300 -7.106 4.072 1.00 0.00 C ATOM 393 O VAL A 25 9.534 -6.164 4.280 1.00 0.00 O ATOM 394 CB VAL A 25 10.411 -7.289 1.521 1.00 0.00 C ATOM 395 CG1 VAL A 25 10.847 -8.326 0.485 1.00 0.00 C ATOM 396 CG2 VAL A 25 9.281 -6.436 0.923 1.00 0.00 C ATOM 0 H VAL A 25 8.025 -7.638 3.040 1.00 0.00 H new ATOM 0 HA VAL A 25 10.718 -8.861 2.862 1.00 0.00 H new ATOM 0 HB VAL A 25 11.218 -6.599 1.768 1.00 0.00 H new ATOM 0 HG11 VAL A 25 11.097 -7.824 -0.450 1.00 0.00 H new ATOM 0 HG12 VAL A 25 11.721 -8.863 0.853 1.00 0.00 H new ATOM 0 HG13 VAL A 25 10.034 -9.031 0.312 1.00 0.00 H new ATOM 0 HG21 VAL A 25 9.623 -5.979 -0.006 1.00 0.00 H new ATOM 0 HG22 VAL A 25 8.416 -7.068 0.720 1.00 0.00 H new ATOM 0 HG23 VAL A 25 9.001 -5.655 1.630 1.00 0.00 H new ATOM 406 N PRO A 26 11.328 -7.390 4.887 1.00 0.00 N ATOM 407 CA PRO A 26 11.643 -6.627 6.082 1.00 0.00 C ATOM 408 C PRO A 26 12.190 -5.245 5.733 1.00 0.00 C ATOM 409 O PRO A 26 13.152 -5.111 4.966 1.00 0.00 O ATOM 410 CB PRO A 26 12.676 -7.469 6.837 1.00 0.00 C ATOM 411 CG PRO A 26 13.391 -8.228 5.724 1.00 0.00 C ATOM 412 CD PRO A 26 12.274 -8.479 4.727 1.00 0.00 C ATOM 0 HA PRO A 26 10.757 -6.442 6.689 1.00 0.00 H new ATOM 0 HB2 PRO A 26 13.365 -6.845 7.406 1.00 0.00 H new ATOM 0 HB3 PRO A 26 12.201 -8.147 7.546 1.00 0.00 H new ATOM 0 HG2 PRO A 26 14.200 -7.642 5.288 1.00 0.00 H new ATOM 0 HG3 PRO A 26 13.830 -9.158 6.084 1.00 0.00 H new ATOM 0 HD2 PRO A 26 12.662 -8.510 3.709 1.00 0.00 H new ATOM 0 HD3 PRO A 26 11.795 -9.440 4.915 1.00 0.00 H new ATOM 420 N GLY A 27 11.580 -4.218 6.305 1.00 0.00 N ATOM 421 CA GLY A 27 11.926 -2.824 6.156 1.00 0.00 C ATOM 422 C GLY A 27 10.789 -1.957 5.636 1.00 0.00 C ATOM 423 O GLY A 27 10.918 -0.741 5.762 1.00 0.00 O ATOM 0 H GLY A 27 10.780 -4.351 6.924 1.00 0.00 H new ATOM 0 HA2 GLY A 27 12.253 -2.436 7.121 1.00 0.00 H new ATOM 0 HA3 GLY A 27 12.773 -2.741 5.475 1.00 0.00 H new ATOM 427 N VAL A 28 9.718 -2.501 5.039 1.00 0.00 N ATOM 428 CA VAL A 28 8.590 -1.718 4.503 1.00 0.00 C ATOM 429 C VAL A 28 7.242 -1.924 5.228 1.00 0.00 C ATOM 430 O VAL A 28 6.232 -1.360 4.813 1.00 0.00 O ATOM 431 CB VAL A 28 8.557 -1.872 2.965 1.00 0.00 C ATOM 432 CG1 VAL A 28 7.921 -3.198 2.535 1.00 0.00 C ATOM 433 CG2 VAL A 28 7.893 -0.687 2.241 1.00 0.00 C ATOM 0 H VAL A 28 9.608 -3.507 4.913 1.00 0.00 H new ATOM 0 HA VAL A 28 8.768 -0.666 4.726 1.00 0.00 H new ATOM 0 HB VAL A 28 9.602 -1.877 2.656 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.918 -3.264 1.447 1.00 0.00 H new ATOM 0 HG12 VAL A 28 8.495 -4.028 2.948 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.896 -3.247 2.904 1.00 0.00 H new ATOM 0 HG21 VAL A 28 7.906 -0.864 1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.862 -0.585 2.580 1.00 0.00 H new ATOM 0 HG23 VAL A 28 8.440 0.229 2.464 1.00 0.00 H new ATOM 443 N GLU A 29 7.166 -2.724 6.293 1.00 0.00 N ATOM 444 CA GLU A 29 5.918 -2.970 7.019 1.00 0.00 C ATOM 445 C GLU A 29 5.327 -1.763 7.769 1.00 0.00 C ATOM 446 O GLU A 29 4.265 -1.904 8.383 1.00 0.00 O ATOM 447 CB GLU A 29 5.989 -4.242 7.873 1.00 0.00 C ATOM 448 CG GLU A 29 7.184 -4.406 8.824 1.00 0.00 C ATOM 449 CD GLU A 29 8.382 -5.084 8.144 1.00 0.00 C ATOM 450 OE1 GLU A 29 9.090 -4.394 7.385 1.00 0.00 O ATOM 451 OE2 GLU A 29 8.578 -6.312 8.326 1.00 0.00 O ATOM 0 H GLU A 29 7.970 -3.221 6.677 1.00 0.00 H new ATOM 0 HA GLU A 29 5.182 -3.146 6.234 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.078 -4.295 8.469 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.979 -5.098 7.198 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.486 -3.427 9.196 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.879 -4.995 9.689 1.00 0.00 H new ATOM 458 N LYS A 30 5.963 -0.590 7.761 1.00 0.00 N ATOM 459 CA LYS A 30 5.446 0.612 8.410 1.00 0.00 C ATOM 460 C LYS A 30 4.740 1.357 7.289 1.00 0.00 C ATOM 461 O LYS A 30 5.382 1.945 6.414 1.00 0.00 O ATOM 462 CB LYS A 30 6.547 1.446 9.072 1.00 0.00 C ATOM 463 CG LYS A 30 7.156 0.697 10.265 1.00 0.00 C ATOM 464 CD LYS A 30 8.205 1.547 10.996 1.00 0.00 C ATOM 465 CE LYS A 30 7.601 2.771 11.694 1.00 0.00 C ATOM 466 NZ LYS A 30 6.602 2.411 12.723 1.00 0.00 N ATOM 0 H LYS A 30 6.861 -0.448 7.298 1.00 0.00 H new ATOM 0 HA LYS A 30 4.775 0.379 9.237 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.325 1.673 8.343 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.136 2.399 9.406 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.365 0.418 10.961 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.616 -0.228 9.917 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.715 0.929 11.735 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.959 1.878 10.282 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.400 3.350 12.157 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.132 3.414 10.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.353 3.256 13.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.749 2.035 12.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.001 1.688 13.356 1.00 0.00 H new ATOM 480 N VAL A 31 3.414 1.295 7.301 1.00 0.00 N ATOM 481 CA VAL A 31 2.582 1.915 6.294 1.00 0.00 C ATOM 482 C VAL A 31 1.344 2.535 6.932 1.00 0.00 C ATOM 483 O VAL A 31 0.746 1.953 7.844 1.00 0.00 O ATOM 484 CB VAL A 31 2.246 0.835 5.232 1.00 0.00 C ATOM 485 CG1 VAL A 31 1.708 -0.494 5.806 1.00 0.00 C ATOM 486 CG2 VAL A 31 1.245 1.338 4.183 1.00 0.00 C ATOM 0 H VAL A 31 2.886 0.805 8.023 1.00 0.00 H new ATOM 0 HA VAL A 31 3.101 2.737 5.801 1.00 0.00 H new ATOM 0 HB VAL A 31 3.213 0.633 4.772 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.502 -1.186 4.989 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.452 -0.930 6.472 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.790 -0.305 6.362 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.043 0.545 3.463 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.316 1.626 4.675 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.664 2.201 3.665 1.00 0.00 H new ATOM 496 N GLU A 32 0.959 3.724 6.469 1.00 0.00 N ATOM 497 CA GLU A 32 -0.227 4.410 6.946 1.00 0.00 C ATOM 498 C GLU A 32 -1.053 4.635 5.687 1.00 0.00 C ATOM 499 O GLU A 32 -0.644 5.402 4.811 1.00 0.00 O ATOM 500 CB GLU A 32 0.144 5.690 7.699 1.00 0.00 C ATOM 501 CG GLU A 32 -1.139 6.384 8.172 1.00 0.00 C ATOM 502 CD GLU A 32 -0.890 7.445 9.241 1.00 0.00 C ATOM 503 OE1 GLU A 32 -0.157 8.430 8.980 1.00 0.00 O ATOM 504 OE2 GLU A 32 -1.419 7.289 10.360 1.00 0.00 O ATOM 0 H GLU A 32 1.468 4.236 5.749 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.800 3.844 7.681 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.780 5.453 8.552 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.714 6.355 7.051 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.630 6.848 7.316 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.826 5.635 8.566 1.00 0.00 H new ATOM 511 N VAL A 33 -2.234 4.024 5.636 1.00 0.00 N ATOM 512 CA VAL A 33 -3.173 4.070 4.522 1.00 0.00 C ATOM 513 C VAL A 33 -4.341 4.976 4.880 1.00 0.00 C ATOM 514 O VAL A 33 -4.882 4.848 5.982 1.00 0.00 O ATOM 515 CB VAL A 33 -3.691 2.634 4.245 1.00 0.00 C ATOM 516 CG1 VAL A 33 -4.583 2.559 2.994 1.00 0.00 C ATOM 517 CG2 VAL A 33 -2.576 1.581 4.108 1.00 0.00 C ATOM 0 H VAL A 33 -2.578 3.455 6.410 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.678 4.461 3.633 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.278 2.397 5.133 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.918 1.532 2.847 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.449 3.208 3.125 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.015 2.884 2.122 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.020 0.604 3.916 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.920 1.851 3.280 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.998 1.541 5.031 1.00 0.00 H new ATOM 527 N SER A 34 -4.709 5.894 3.987 1.00 0.00 N ATOM 528 CA SER A 34 -5.840 6.772 4.233 1.00 0.00 C ATOM 529 C SER A 34 -7.108 5.909 4.154 1.00 0.00 C ATOM 530 O SER A 34 -7.236 5.084 3.248 1.00 0.00 O ATOM 531 CB SER A 34 -5.890 7.868 3.171 1.00 0.00 C ATOM 532 OG SER A 34 -4.688 8.615 3.098 1.00 0.00 O ATOM 0 H SER A 34 -4.240 6.045 3.094 1.00 0.00 H new ATOM 0 HA SER A 34 -5.755 7.250 5.209 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.092 7.417 2.199 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.719 8.542 3.389 1.00 0.00 H new ATOM 0 HG SER A 34 -3.966 8.041 2.767 1.00 0.00 H new ATOM 538 N LEU A 35 -7.992 6.016 5.144 1.00 0.00 N ATOM 539 CA LEU A 35 -9.237 5.259 5.165 1.00 0.00 C ATOM 540 C LEU A 35 -10.217 5.824 4.134 1.00 0.00 C ATOM 541 O LEU A 35 -10.807 5.082 3.348 1.00 0.00 O ATOM 542 CB LEU A 35 -9.887 5.300 6.562 1.00 0.00 C ATOM 543 CG LEU A 35 -9.276 4.348 7.612 1.00 0.00 C ATOM 544 CD1 LEU A 35 -7.846 4.727 8.025 1.00 0.00 C ATOM 545 CD2 LEU A 35 -10.155 4.363 8.870 1.00 0.00 C ATOM 0 H LEU A 35 -7.864 6.628 5.950 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.002 4.224 4.918 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -9.824 6.320 6.942 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -10.946 5.064 6.457 1.00 0.00 H new ATOM 0 HG LEU A 35 -9.234 3.361 7.151 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.480 4.015 8.765 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -7.197 4.706 7.150 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.845 5.729 8.454 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -9.731 3.693 9.618 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -10.198 5.375 9.272 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -11.161 4.031 8.615 1.00 0.00 H new ATOM 557 N GLU A 36 -10.389 7.151 4.151 1.00 0.00 N ATOM 558 CA GLU A 36 -11.299 7.883 3.268 1.00 0.00 C ATOM 559 C GLU A 36 -10.669 8.100 1.892 1.00 0.00 C ATOM 560 O GLU A 36 -11.305 7.848 0.865 1.00 0.00 O ATOM 561 CB GLU A 36 -11.694 9.213 3.944 1.00 0.00 C ATOM 562 CG GLU A 36 -12.681 8.975 5.104 1.00 0.00 C ATOM 563 CD GLU A 36 -12.835 10.149 6.083 1.00 0.00 C ATOM 564 OE1 GLU A 36 -12.811 11.338 5.682 1.00 0.00 O ATOM 565 OE2 GLU A 36 -13.026 9.874 7.297 1.00 0.00 O ATOM 0 H GLU A 36 -9.885 7.759 4.797 1.00 0.00 H new ATOM 0 HA GLU A 36 -12.203 7.297 3.104 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -10.801 9.713 4.319 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -12.146 9.878 3.208 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -13.660 8.741 4.685 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -12.356 8.097 5.662 1.00 0.00 H new ATOM 572 N LYS A 37 -9.452 8.650 1.866 1.00 0.00 N ATOM 573 CA LYS A 37 -8.712 8.896 0.627 1.00 0.00 C ATOM 574 C LYS A 37 -8.018 7.592 0.220 1.00 0.00 C ATOM 575 O LYS A 37 -8.058 6.625 0.970 1.00 0.00 O ATOM 576 CB LYS A 37 -7.715 10.044 0.827 1.00 0.00 C ATOM 577 CG LYS A 37 -8.357 11.409 1.125 1.00 0.00 C ATOM 578 CD LYS A 37 -9.191 11.991 -0.026 1.00 0.00 C ATOM 579 CE LYS A 37 -8.330 12.176 -1.280 1.00 0.00 C ATOM 580 NZ LYS A 37 -9.018 12.917 -2.355 1.00 0.00 N ATOM 0 H LYS A 37 -8.951 8.938 2.707 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.385 9.201 -0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.045 9.786 1.647 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.101 10.134 -0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.994 11.311 2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.569 12.118 1.379 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.027 11.327 -0.248 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.615 12.949 0.274 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.416 12.705 -1.010 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.032 11.197 -1.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.384 13.009 -3.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.876 12.402 -2.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.279 13.863 -2.012 1.00 0.00 H new ATOM 594 N GLY A 38 -7.352 7.551 -0.933 1.00 0.00 N ATOM 595 CA GLY A 38 -6.672 6.358 -1.428 1.00 0.00 C ATOM 596 C GLY A 38 -5.146 6.389 -1.364 1.00 0.00 C ATOM 597 O GLY A 38 -4.521 5.463 -1.874 1.00 0.00 O ATOM 0 H GLY A 38 -7.269 8.355 -1.556 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -7.024 5.499 -0.857 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -6.970 6.196 -2.464 1.00 0.00 H new ATOM 601 N GLU A 39 -4.504 7.426 -0.813 1.00 0.00 N ATOM 602 CA GLU A 39 -3.040 7.441 -0.754 1.00 0.00 C ATOM 603 C GLU A 39 -2.585 6.816 0.564 1.00 0.00 C ATOM 604 O GLU A 39 -3.244 6.937 1.603 1.00 0.00 O ATOM 605 CB GLU A 39 -2.506 8.869 -0.955 1.00 0.00 C ATOM 606 CG GLU A 39 -0.964 8.962 -0.956 1.00 0.00 C ATOM 607 CD GLU A 39 -0.446 10.219 -1.674 1.00 0.00 C ATOM 608 OE1 GLU A 39 -1.192 11.216 -1.825 1.00 0.00 O ATOM 609 OE2 GLU A 39 0.665 10.180 -2.244 1.00 0.00 O ATOM 0 H GLU A 39 -4.961 8.245 -0.412 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.625 6.843 -1.565 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -2.885 9.259 -1.899 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.899 9.509 -0.165 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.603 8.962 0.073 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -0.551 8.076 -1.439 1.00 0.00 H new ATOM 616 N ALA A 40 -1.440 6.143 0.510 1.00 0.00 N ATOM 617 CA ALA A 40 -0.801 5.476 1.618 1.00 0.00 C ATOM 618 C ALA A 40 0.676 5.829 1.583 1.00 0.00 C ATOM 619 O ALA A 40 1.271 5.914 0.506 1.00 0.00 O ATOM 620 CB ALA A 40 -0.980 3.964 1.487 1.00 0.00 C ATOM 0 H ALA A 40 -0.912 6.049 -0.358 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.245 5.793 2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.495 3.466 2.327 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.043 3.722 1.486 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.530 3.624 0.554 1.00 0.00 H new ATOM 626 N LEU A 41 1.261 6.091 2.746 1.00 0.00 N ATOM 627 CA LEU A 41 2.674 6.420 2.857 1.00 0.00 C ATOM 628 C LEU A 41 3.328 5.144 3.345 1.00 0.00 C ATOM 629 O LEU A 41 2.847 4.537 4.303 1.00 0.00 O ATOM 630 CB LEU A 41 2.918 7.619 3.776 1.00 0.00 C ATOM 631 CG LEU A 41 2.183 8.905 3.344 1.00 0.00 C ATOM 632 CD1 LEU A 41 2.798 10.098 4.069 1.00 0.00 C ATOM 633 CD2 LEU A 41 2.256 9.219 1.848 1.00 0.00 C ATOM 0 H LEU A 41 0.767 6.081 3.638 1.00 0.00 H new ATOM 0 HA LEU A 41 3.101 6.740 1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 41 2.606 7.357 4.787 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.988 7.821 3.815 1.00 0.00 H new ATOM 0 HG LEU A 41 1.137 8.731 3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.284 11.011 3.769 1.00 0.00 H new ATOM 0 HD12 LEU A 41 2.696 9.961 5.146 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.854 10.175 3.811 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.711 10.140 1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 41 3.298 9.341 1.552 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.811 8.400 1.282 1.00 0.00 H new ATOM 645 N VAL A 42 4.396 4.740 2.663 1.00 0.00 N ATOM 646 CA VAL A 42 5.144 3.530 2.944 1.00 0.00 C ATOM 647 C VAL A 42 6.591 3.909 3.270 1.00 0.00 C ATOM 648 O VAL A 42 7.338 4.420 2.426 1.00 0.00 O ATOM 649 CB VAL A 42 4.986 2.557 1.746 1.00 0.00 C ATOM 650 CG1 VAL A 42 3.617 1.874 1.746 1.00 0.00 C ATOM 651 CG2 VAL A 42 5.110 3.235 0.375 1.00 0.00 C ATOM 0 H VAL A 42 4.773 5.267 1.875 1.00 0.00 H new ATOM 0 HA VAL A 42 4.764 3.002 3.818 1.00 0.00 H new ATOM 0 HB VAL A 42 5.800 1.845 1.885 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.546 1.201 0.892 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.494 1.305 2.667 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.834 2.629 1.679 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.988 2.490 -0.412 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.338 3.998 0.275 1.00 0.00 H new ATOM 0 HG23 VAL A 42 6.092 3.699 0.286 1.00 0.00 H new ATOM 661 N GLU A 43 6.973 3.690 4.526 1.00 0.00 N ATOM 662 CA GLU A 43 8.297 3.955 5.055 1.00 0.00 C ATOM 663 C GLU A 43 9.088 2.666 4.850 1.00 0.00 C ATOM 664 O GLU A 43 8.734 1.645 5.431 1.00 0.00 O ATOM 665 CB GLU A 43 8.176 4.343 6.541 1.00 0.00 C ATOM 666 CG GLU A 43 9.528 4.398 7.269 1.00 0.00 C ATOM 667 CD GLU A 43 9.458 4.870 8.727 1.00 0.00 C ATOM 668 OE1 GLU A 43 8.424 5.390 9.217 1.00 0.00 O ATOM 669 OE2 GLU A 43 10.508 4.758 9.396 1.00 0.00 O ATOM 0 H GLU A 43 6.338 3.307 5.227 1.00 0.00 H new ATOM 0 HA GLU A 43 8.802 4.783 4.558 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.691 5.316 6.616 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.529 3.625 7.045 1.00 0.00 H new ATOM 0 HG2 GLU A 43 9.978 3.405 7.245 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.194 5.063 6.719 1.00 0.00 H new ATOM 676 N GLY A 44 10.129 2.677 4.015 1.00 0.00 N ATOM 677 CA GLY A 44 10.941 1.499 3.762 1.00 0.00 C ATOM 678 C GLY A 44 11.903 1.673 2.598 1.00 0.00 C ATOM 679 O GLY A 44 12.063 2.774 2.069 1.00 0.00 O ATOM 0 H GLY A 44 10.427 3.505 3.499 1.00 0.00 H new ATOM 0 HA2 GLY A 44 11.508 1.257 4.661 1.00 0.00 H new ATOM 0 HA3 GLY A 44 10.286 0.651 3.560 1.00 0.00 H new ATOM 683 N THR A 45 12.502 0.560 2.178 1.00 0.00 N ATOM 684 CA THR A 45 13.483 0.494 1.097 1.00 0.00 C ATOM 685 C THR A 45 13.103 -0.523 0.003 1.00 0.00 C ATOM 686 O THR A 45 13.881 -0.755 -0.926 1.00 0.00 O ATOM 687 CB THR A 45 14.842 0.234 1.779 1.00 0.00 C ATOM 688 OG1 THR A 45 15.919 0.501 0.912 1.00 0.00 O ATOM 689 CG2 THR A 45 14.962 -1.190 2.344 1.00 0.00 C ATOM 0 H THR A 45 12.311 -0.351 2.595 1.00 0.00 H new ATOM 0 HA THR A 45 13.527 1.427 0.535 1.00 0.00 H new ATOM 0 HB THR A 45 14.888 0.926 2.620 1.00 0.00 H new ATOM 0 HG1 THR A 45 15.696 0.193 0.009 1.00 0.00 H new ATOM 0 HG21 THR A 45 15.939 -1.315 2.812 1.00 0.00 H new ATOM 0 HG22 THR A 45 14.181 -1.354 3.086 1.00 0.00 H new ATOM 0 HG23 THR A 45 14.852 -1.913 1.535 1.00 0.00 H new ATOM 697 N ALA A 46 11.928 -1.154 0.112 1.00 0.00 N ATOM 698 CA ALA A 46 11.460 -2.140 -0.847 1.00 0.00 C ATOM 699 C ALA A 46 11.189 -1.537 -2.228 1.00 0.00 C ATOM 700 O ALA A 46 10.923 -0.340 -2.369 1.00 0.00 O ATOM 701 CB ALA A 46 10.204 -2.833 -0.309 1.00 0.00 C ATOM 0 H ALA A 46 11.275 -0.987 0.878 1.00 0.00 H new ATOM 0 HA ALA A 46 12.257 -2.872 -0.976 1.00 0.00 H new ATOM 0 HB1 ALA A 46 9.858 -3.571 -1.032 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.438 -3.330 0.633 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.422 -2.092 -0.144 1.00 0.00 H new ATOM 707 N ASP A 47 11.237 -2.409 -3.237 1.00 0.00 N ATOM 708 CA ASP A 47 11.000 -2.083 -4.639 1.00 0.00 C ATOM 709 C ASP A 47 9.578 -1.528 -4.792 1.00 0.00 C ATOM 710 O ASP A 47 8.648 -2.163 -4.286 1.00 0.00 O ATOM 711 CB ASP A 47 11.081 -3.362 -5.486 1.00 0.00 C ATOM 712 CG ASP A 47 12.491 -3.893 -5.691 1.00 0.00 C ATOM 713 OD1 ASP A 47 12.937 -4.730 -4.864 1.00 0.00 O ATOM 714 OD2 ASP A 47 13.106 -3.537 -6.717 1.00 0.00 O ATOM 0 H ASP A 47 11.450 -3.396 -3.092 1.00 0.00 H new ATOM 0 HA ASP A 47 11.745 -1.356 -4.963 1.00 0.00 H new ATOM 0 HB2 ASP A 47 10.480 -4.137 -5.010 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.635 -3.166 -6.461 1.00 0.00 H new ATOM 719 N PRO A 48 9.356 -0.415 -5.513 1.00 0.00 N ATOM 720 CA PRO A 48 8.021 0.149 -5.697 1.00 0.00 C ATOM 721 C PRO A 48 7.120 -0.854 -6.424 1.00 0.00 C ATOM 722 O PRO A 48 6.003 -1.120 -5.976 1.00 0.00 O ATOM 723 CB PRO A 48 8.220 1.448 -6.484 1.00 0.00 C ATOM 724 CG PRO A 48 9.558 1.246 -7.185 1.00 0.00 C ATOM 725 CD PRO A 48 10.345 0.420 -6.172 1.00 0.00 C ATOM 0 HA PRO A 48 7.522 0.360 -4.751 1.00 0.00 H new ATOM 0 HB2 PRO A 48 7.414 1.610 -7.199 1.00 0.00 H new ATOM 0 HB3 PRO A 48 8.240 2.316 -5.825 1.00 0.00 H new ATOM 0 HG2 PRO A 48 9.443 0.721 -8.134 1.00 0.00 H new ATOM 0 HG3 PRO A 48 10.049 2.195 -7.403 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.107 -0.185 -6.664 1.00 0.00 H new ATOM 0 HD3 PRO A 48 10.860 1.061 -5.456 1.00 0.00 H new ATOM 733 N LYS A 49 7.643 -1.492 -7.477 1.00 0.00 N ATOM 734 CA LYS A 49 6.925 -2.484 -8.267 1.00 0.00 C ATOM 735 C LYS A 49 6.409 -3.639 -7.407 1.00 0.00 C ATOM 736 O LYS A 49 5.385 -4.230 -7.752 1.00 0.00 O ATOM 737 CB LYS A 49 7.805 -2.967 -9.435 1.00 0.00 C ATOM 738 CG LYS A 49 9.084 -3.711 -9.018 1.00 0.00 C ATOM 739 CD LYS A 49 9.888 -4.150 -10.247 1.00 0.00 C ATOM 740 CE LYS A 49 11.126 -4.984 -9.907 1.00 0.00 C ATOM 741 NZ LYS A 49 10.782 -6.349 -9.461 1.00 0.00 N ATOM 0 H LYS A 49 8.594 -1.327 -7.805 1.00 0.00 H new ATOM 0 HA LYS A 49 6.038 -2.011 -8.689 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.211 -3.624 -10.071 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.085 -2.105 -10.041 1.00 0.00 H new ATOM 0 HG2 LYS A 49 9.697 -3.065 -8.390 1.00 0.00 H new ATOM 0 HG3 LYS A 49 8.823 -4.583 -8.419 1.00 0.00 H new ATOM 0 HD2 LYS A 49 9.241 -4.729 -10.906 1.00 0.00 H new ATOM 0 HD3 LYS A 49 10.198 -3.265 -10.802 1.00 0.00 H new ATOM 0 HE2 LYS A 49 11.772 -5.043 -10.783 1.00 0.00 H new ATOM 0 HE3 LYS A 49 11.695 -4.482 -9.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 11.654 -6.873 -9.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 10.187 -6.296 -8.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 10.262 -6.840 -10.216 1.00 0.00 H new ATOM 755 N ALA A 50 7.102 -3.985 -6.314 1.00 0.00 N ATOM 756 CA ALA A 50 6.673 -5.062 -5.433 1.00 0.00 C ATOM 757 C ALA A 50 5.404 -4.645 -4.698 1.00 0.00 C ATOM 758 O ALA A 50 4.525 -5.470 -4.476 1.00 0.00 O ATOM 759 CB ALA A 50 7.755 -5.405 -4.400 1.00 0.00 C ATOM 0 H ALA A 50 7.966 -3.527 -6.024 1.00 0.00 H new ATOM 0 HA ALA A 50 6.486 -5.943 -6.047 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.403 -6.213 -3.758 1.00 0.00 H new ATOM 0 HB2 ALA A 50 8.663 -5.720 -4.915 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.969 -4.526 -3.792 1.00 0.00 H new ATOM 765 N LEU A 51 5.333 -3.380 -4.274 1.00 0.00 N ATOM 766 CA LEU A 51 4.191 -2.831 -3.554 1.00 0.00 C ATOM 767 C LEU A 51 2.995 -2.765 -4.494 1.00 0.00 C ATOM 768 O LEU A 51 1.896 -3.161 -4.113 1.00 0.00 O ATOM 769 CB LEU A 51 4.507 -1.435 -2.986 1.00 0.00 C ATOM 770 CG LEU A 51 5.821 -1.325 -2.190 1.00 0.00 C ATOM 771 CD1 LEU A 51 5.922 0.067 -1.560 1.00 0.00 C ATOM 772 CD2 LEU A 51 5.940 -2.388 -1.093 1.00 0.00 C ATOM 0 H LEU A 51 6.080 -2.703 -4.426 1.00 0.00 H new ATOM 0 HA LEU A 51 3.960 -3.482 -2.711 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.543 -0.725 -3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.684 -1.130 -2.339 1.00 0.00 H new ATOM 0 HG LEU A 51 6.638 -1.491 -2.893 1.00 0.00 H new ATOM 0 HD11 LEU A 51 6.852 0.145 -0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 51 5.909 0.823 -2.345 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.077 0.225 -0.889 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.885 -2.262 -0.565 1.00 0.00 H new ATOM 0 HD22 LEU A 51 5.114 -2.279 -0.390 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.905 -3.380 -1.543 1.00 0.00 H new ATOM 784 N VAL A 52 3.218 -2.282 -5.720 1.00 0.00 N ATOM 785 CA VAL A 52 2.180 -2.168 -6.733 1.00 0.00 C ATOM 786 C VAL A 52 1.578 -3.557 -6.978 1.00 0.00 C ATOM 787 O VAL A 52 0.380 -3.739 -6.768 1.00 0.00 O ATOM 788 CB VAL A 52 2.750 -1.494 -8.002 1.00 0.00 C ATOM 789 CG1 VAL A 52 1.737 -1.481 -9.152 1.00 0.00 C ATOM 790 CG2 VAL A 52 3.154 -0.035 -7.722 1.00 0.00 C ATOM 0 H VAL A 52 4.133 -1.958 -6.034 1.00 0.00 H new ATOM 0 HA VAL A 52 1.368 -1.523 -6.398 1.00 0.00 H new ATOM 0 HB VAL A 52 3.621 -2.084 -8.288 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.181 -0.998 -10.022 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.462 -2.505 -9.406 1.00 0.00 H new ATOM 0 HG13 VAL A 52 0.847 -0.931 -8.847 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.551 0.414 -8.632 1.00 0.00 H new ATOM 0 HG22 VAL A 52 2.281 0.527 -7.392 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.916 -0.012 -6.943 1.00 0.00 H new ATOM 800 N GLN A 53 2.392 -4.541 -7.378 1.00 0.00 N ATOM 801 CA GLN A 53 1.906 -5.892 -7.643 1.00 0.00 C ATOM 802 C GLN A 53 1.277 -6.535 -6.395 1.00 0.00 C ATOM 803 O GLN A 53 0.282 -7.249 -6.527 1.00 0.00 O ATOM 804 CB GLN A 53 3.037 -6.745 -8.241 1.00 0.00 C ATOM 805 CG GLN A 53 3.038 -6.767 -9.779 1.00 0.00 C ATOM 806 CD GLN A 53 3.310 -5.419 -10.458 1.00 0.00 C ATOM 807 OE1 GLN A 53 4.451 -5.061 -10.734 1.00 0.00 O ATOM 808 NE2 GLN A 53 2.291 -4.660 -10.812 1.00 0.00 N ATOM 0 H GLN A 53 3.394 -4.422 -7.525 1.00 0.00 H new ATOM 0 HA GLN A 53 1.103 -5.834 -8.378 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.995 -6.362 -7.890 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.947 -7.766 -7.870 1.00 0.00 H new ATOM 0 HG2 GLN A 53 3.790 -7.481 -10.114 1.00 0.00 H new ATOM 0 HG3 GLN A 53 2.071 -7.138 -10.120 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.339 -4.948 -10.588 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.455 -3.785 -11.310 1.00 0.00 H new ATOM 817 N ALA A 54 1.815 -6.283 -5.195 1.00 0.00 N ATOM 818 CA ALA A 54 1.274 -6.833 -3.956 1.00 0.00 C ATOM 819 C ALA A 54 -0.160 -6.356 -3.734 1.00 0.00 C ATOM 820 O ALA A 54 -1.018 -7.144 -3.330 1.00 0.00 O ATOM 821 CB ALA A 54 2.147 -6.431 -2.764 1.00 0.00 C ATOM 0 H ALA A 54 2.636 -5.693 -5.061 1.00 0.00 H new ATOM 0 HA ALA A 54 1.272 -7.920 -4.042 1.00 0.00 H new ATOM 0 HB1 ALA A 54 1.728 -6.850 -1.849 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.158 -6.812 -2.908 1.00 0.00 H new ATOM 0 HB3 ALA A 54 2.177 -5.344 -2.685 1.00 0.00 H new ATOM 827 N VAL A 55 -0.429 -5.074 -3.970 1.00 0.00 N ATOM 828 CA VAL A 55 -1.763 -4.519 -3.801 1.00 0.00 C ATOM 829 C VAL A 55 -2.667 -4.988 -4.950 1.00 0.00 C ATOM 830 O VAL A 55 -3.855 -5.221 -4.724 1.00 0.00 O ATOM 831 CB VAL A 55 -1.657 -2.999 -3.601 1.00 0.00 C ATOM 832 CG1 VAL A 55 -3.025 -2.317 -3.611 1.00 0.00 C ATOM 833 CG2 VAL A 55 -0.989 -2.708 -2.244 1.00 0.00 C ATOM 0 H VAL A 55 0.268 -4.398 -4.281 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.251 -4.890 -2.899 1.00 0.00 H new ATOM 0 HB VAL A 55 -1.067 -2.605 -4.429 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.898 -1.244 -3.466 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.515 -2.498 -4.568 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.639 -2.721 -2.806 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -0.913 -1.630 -2.100 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -1.589 -3.140 -1.443 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.008 -3.148 -2.228 1.00 0.00 H new ATOM 843 N GLU A 56 -2.139 -5.180 -6.165 1.00 0.00 N ATOM 844 CA GLU A 56 -2.955 -5.652 -7.283 1.00 0.00 C ATOM 845 C GLU A 56 -3.546 -7.024 -6.965 1.00 0.00 C ATOM 846 O GLU A 56 -4.691 -7.292 -7.336 1.00 0.00 O ATOM 847 CB GLU A 56 -2.148 -5.756 -8.580 1.00 0.00 C ATOM 848 CG GLU A 56 -1.900 -4.405 -9.250 1.00 0.00 C ATOM 849 CD GLU A 56 -1.208 -4.566 -10.602 1.00 0.00 C ATOM 850 OE1 GLU A 56 -0.332 -5.451 -10.764 1.00 0.00 O ATOM 851 OE2 GLU A 56 -1.522 -3.763 -11.509 1.00 0.00 O ATOM 0 H GLU A 56 -1.159 -5.017 -6.395 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.750 -4.920 -7.426 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.189 -6.229 -8.366 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.676 -6.407 -9.277 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.849 -3.886 -9.386 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -1.287 -3.782 -8.599 1.00 0.00 H new ATOM 858 N GLU A 57 -2.785 -7.888 -6.284 1.00 0.00 N ATOM 859 CA GLU A 57 -3.241 -9.222 -5.913 1.00 0.00 C ATOM 860 C GLU A 57 -4.465 -9.192 -4.987 1.00 0.00 C ATOM 861 O GLU A 57 -5.159 -10.206 -4.895 1.00 0.00 O ATOM 862 CB GLU A 57 -2.096 -10.030 -5.284 1.00 0.00 C ATOM 863 CG GLU A 57 -1.204 -10.683 -6.349 1.00 0.00 C ATOM 864 CD GLU A 57 -0.188 -11.639 -5.722 1.00 0.00 C ATOM 865 OE1 GLU A 57 -0.609 -12.594 -5.023 1.00 0.00 O ATOM 866 OE2 GLU A 57 1.035 -11.412 -5.884 1.00 0.00 O ATOM 0 H GLU A 57 -1.836 -7.677 -5.977 1.00 0.00 H new ATOM 0 HA GLU A 57 -3.557 -9.717 -6.831 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.492 -9.375 -4.656 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.510 -10.801 -4.635 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.825 -11.227 -7.061 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -0.679 -9.909 -6.909 1.00 0.00 H new ATOM 873 N GLU A 58 -4.737 -8.076 -4.306 1.00 0.00 N ATOM 874 CA GLU A 58 -5.879 -7.921 -3.412 1.00 0.00 C ATOM 875 C GLU A 58 -7.131 -7.440 -4.150 1.00 0.00 C ATOM 876 O GLU A 58 -8.179 -7.336 -3.512 1.00 0.00 O ATOM 877 CB GLU A 58 -5.524 -6.943 -2.277 1.00 0.00 C ATOM 878 CG GLU A 58 -4.593 -7.558 -1.238 1.00 0.00 C ATOM 879 CD GLU A 58 -5.177 -8.816 -0.601 1.00 0.00 C ATOM 880 OE1 GLU A 58 -6.363 -8.836 -0.202 1.00 0.00 O ATOM 881 OE2 GLU A 58 -4.421 -9.808 -0.472 1.00 0.00 O ATOM 0 H GLU A 58 -4.156 -7.240 -4.364 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.107 -8.902 -2.996 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.053 -6.057 -2.701 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.440 -6.613 -1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.640 -7.801 -1.708 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.386 -6.823 -0.460 1.00 0.00 H new ATOM 888 N GLY A 59 -7.040 -7.156 -5.453 1.00 0.00 N ATOM 889 CA GLY A 59 -8.167 -6.689 -6.246 1.00 0.00 C ATOM 890 C GLY A 59 -8.256 -5.166 -6.274 1.00 0.00 C ATOM 891 O GLY A 59 -9.362 -4.626 -6.238 1.00 0.00 O ATOM 0 H GLY A 59 -6.174 -7.246 -5.985 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.074 -7.065 -7.265 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -9.091 -7.098 -5.838 1.00 0.00 H new ATOM 895 N TYR A 60 -7.119 -4.463 -6.319 1.00 0.00 N ATOM 896 CA TYR A 60 -7.053 -3.001 -6.356 1.00 0.00 C ATOM 897 C TYR A 60 -6.087 -2.547 -7.448 1.00 0.00 C ATOM 898 O TYR A 60 -5.396 -3.363 -8.057 1.00 0.00 O ATOM 899 CB TYR A 60 -6.654 -2.462 -4.973 1.00 0.00 C ATOM 900 CG TYR A 60 -7.663 -2.814 -3.903 1.00 0.00 C ATOM 901 CD1 TYR A 60 -8.879 -2.114 -3.841 1.00 0.00 C ATOM 902 CD2 TYR A 60 -7.438 -3.913 -3.056 1.00 0.00 C ATOM 903 CE1 TYR A 60 -9.885 -2.544 -2.962 1.00 0.00 C ATOM 904 CE2 TYR A 60 -8.441 -4.344 -2.170 1.00 0.00 C ATOM 905 CZ TYR A 60 -9.677 -3.666 -2.134 1.00 0.00 C ATOM 906 OH TYR A 60 -10.691 -4.101 -1.338 1.00 0.00 O ATOM 0 H TYR A 60 -6.200 -4.906 -6.331 1.00 0.00 H new ATOM 0 HA TYR A 60 -8.035 -2.595 -6.599 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -5.680 -2.865 -4.696 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.547 -1.378 -5.025 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.039 -1.249 -4.467 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.490 -4.429 -3.086 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -10.824 -2.012 -2.920 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -8.266 -5.189 -1.521 1.00 0.00 H new ATOM 0 HH TYR A 60 -10.394 -4.883 -0.828 1.00 0.00 H new ATOM 916 N LYS A 61 -6.027 -1.239 -7.703 1.00 0.00 N ATOM 917 CA LYS A 61 -5.170 -0.631 -8.713 1.00 0.00 C ATOM 918 C LYS A 61 -4.231 0.302 -7.979 1.00 0.00 C ATOM 919 O LYS A 61 -4.672 1.314 -7.430 1.00 0.00 O ATOM 920 CB LYS A 61 -6.016 0.078 -9.786 1.00 0.00 C ATOM 921 CG LYS A 61 -7.074 -0.837 -10.427 1.00 0.00 C ATOM 922 CD LYS A 61 -6.474 -2.039 -11.172 1.00 0.00 C ATOM 923 CE LYS A 61 -7.552 -3.044 -11.570 1.00 0.00 C ATOM 924 NZ LYS A 61 -8.480 -2.507 -12.580 1.00 0.00 N ATOM 0 H LYS A 61 -6.591 -0.557 -7.196 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.587 -1.375 -9.255 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.513 0.938 -9.338 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -5.357 0.461 -10.565 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.747 -1.200 -9.651 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.676 -0.252 -11.123 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.951 -1.692 -12.063 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.734 -2.529 -10.539 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -7.078 -3.945 -11.960 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.115 -3.338 -10.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.192 -3.228 -12.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.955 -1.663 -12.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.950 -2.251 -13.437 1.00 0.00 H new ATOM 938 N ALA A 62 -2.954 -0.069 -7.911 1.00 0.00 N ATOM 939 CA ALA A 62 -1.938 0.710 -7.229 1.00 0.00 C ATOM 940 C ALA A 62 -0.978 1.365 -8.216 1.00 0.00 C ATOM 941 O ALA A 62 -0.830 0.905 -9.351 1.00 0.00 O ATOM 942 CB ALA A 62 -1.189 -0.197 -6.249 1.00 0.00 C ATOM 0 H ALA A 62 -2.599 -0.927 -8.333 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.421 1.517 -6.678 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.423 0.381 -5.732 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.891 -0.604 -5.521 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -0.719 -1.015 -6.796 1.00 0.00 H new ATOM 948 N GLU A 63 -0.299 2.413 -7.756 1.00 0.00 N ATOM 949 CA GLU A 63 0.698 3.217 -8.458 1.00 0.00 C ATOM 950 C GLU A 63 1.553 3.910 -7.392 1.00 0.00 C ATOM 951 O GLU A 63 1.112 4.044 -6.253 1.00 0.00 O ATOM 952 CB GLU A 63 0.007 4.300 -9.320 1.00 0.00 C ATOM 953 CG GLU A 63 -0.168 3.910 -10.793 1.00 0.00 C ATOM 954 CD GLU A 63 1.134 3.984 -11.594 1.00 0.00 C ATOM 955 OE1 GLU A 63 2.211 3.589 -11.087 1.00 0.00 O ATOM 956 OE2 GLU A 63 1.087 4.423 -12.764 1.00 0.00 O ATOM 0 H GLU A 63 -0.444 2.749 -6.804 1.00 0.00 H new ATOM 0 HA GLU A 63 1.299 2.583 -9.110 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -0.972 4.518 -8.894 1.00 0.00 H new ATOM 0 HB3 GLU A 63 0.590 5.219 -9.265 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -0.565 2.896 -10.849 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -0.907 4.567 -11.251 1.00 0.00 H new ATOM 963 N VAL A 64 2.764 4.355 -7.731 1.00 0.00 N ATOM 964 CA VAL A 64 3.648 5.064 -6.802 1.00 0.00 C ATOM 965 C VAL A 64 3.724 6.517 -7.262 1.00 0.00 C ATOM 966 O VAL A 64 3.743 6.772 -8.472 1.00 0.00 O ATOM 967 CB VAL A 64 5.034 4.401 -6.669 1.00 0.00 C ATOM 968 CG1 VAL A 64 4.945 3.157 -5.776 1.00 0.00 C ATOM 969 CG2 VAL A 64 5.676 4.027 -8.014 1.00 0.00 C ATOM 0 H VAL A 64 3.162 4.233 -8.662 1.00 0.00 H new ATOM 0 HA VAL A 64 3.238 5.018 -5.793 1.00 0.00 H new ATOM 0 HB VAL A 64 5.681 5.151 -6.214 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.930 2.699 -5.691 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.592 3.444 -4.786 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.250 2.442 -6.216 1.00 0.00 H new ATOM 0 HG21 VAL A 64 6.648 3.566 -7.838 1.00 0.00 H new ATOM 0 HG22 VAL A 64 5.031 3.324 -8.542 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.805 4.925 -8.618 1.00 0.00 H new ATOM 979 N LEU A 65 3.816 7.478 -6.339 1.00 0.00 N ATOM 980 CA LEU A 65 3.874 8.902 -6.682 1.00 0.00 C ATOM 981 C LEU A 65 4.736 9.665 -5.678 1.00 0.00 C ATOM 982 O LEU A 65 5.017 9.167 -4.587 1.00 0.00 O ATOM 983 CB LEU A 65 2.439 9.469 -6.666 1.00 0.00 C ATOM 984 CG LEU A 65 2.057 10.419 -7.816 1.00 0.00 C ATOM 985 CD1 LEU A 65 0.604 10.854 -7.612 1.00 0.00 C ATOM 986 CD2 LEU A 65 2.908 11.684 -7.937 1.00 0.00 C ATOM 0 H LEU A 65 3.852 7.292 -5.337 1.00 0.00 H new ATOM 0 HA LEU A 65 4.318 9.017 -7.671 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.742 8.631 -6.672 1.00 0.00 H new ATOM 0 HB3 LEU A 65 2.293 9.999 -5.725 1.00 0.00 H new ATOM 0 HG LEU A 65 2.223 9.853 -8.733 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.310 11.529 -8.416 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.043 9.977 -7.620 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.509 11.367 -6.655 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.555 12.281 -8.778 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.827 12.266 -7.019 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.950 11.408 -8.101 1.00 0.00 H new ATOM 998 N ALA A 66 5.208 10.839 -6.083 1.00 0.00 N ATOM 999 CA ALA A 66 6.010 11.751 -5.291 1.00 0.00 C ATOM 1000 C ALA A 66 5.095 12.479 -4.310 1.00 0.00 C ATOM 1001 O ALA A 66 5.619 13.180 -3.421 1.00 0.00 O ATOM 1002 CB ALA A 66 6.663 12.778 -6.219 1.00 0.00 C ATOM 0 H ALA A 66 5.029 11.194 -7.022 1.00 0.00 H new ATOM 0 HA ALA A 66 6.780 11.201 -4.750 1.00 0.00 H new ATOM 0 HB1 ALA A 66 7.268 13.468 -5.630 1.00 0.00 H new ATOM 0 HB2 ALA A 66 7.298 12.264 -6.941 1.00 0.00 H new ATOM 0 HB3 ALA A 66 5.889 13.335 -6.748 1.00 0.00 H new