USER MOD reduce.3.24.130724 H: found=0, std=0, add=522, rem=0, adj=12 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+ -171:sc= 1.02 (180deg=0.943) USER MOD Single : A 3 LYS NZ :NH3+ -133:sc= -0.0274 (180deg=-0.846) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 177:sc= 0 (180deg=-0.00752) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 13 HIS : no HD1:sc=-0.00917 X(o=-0.0092,f=-0.0027) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot -42:sc= 0.068 USER MOD Single : A 49 LYS NZ :NH3+ 165:sc= -0.48 (180deg=-1.03) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00232) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.511 7.595 2.060 1.00 0.00 N ATOM 2 CA MET A 1 10.301 8.931 1.483 1.00 0.00 C ATOM 3 C MET A 1 9.546 8.858 0.152 1.00 0.00 C ATOM 4 O MET A 1 9.914 9.549 -0.808 1.00 0.00 O ATOM 5 CB MET A 1 11.613 9.737 1.391 1.00 0.00 C ATOM 6 CG MET A 1 12.718 9.148 0.513 1.00 0.00 C ATOM 7 SD MET A 1 14.012 10.350 0.118 1.00 0.00 S ATOM 8 CE MET A 1 15.010 9.319 -0.982 1.00 0.00 C ATOM 0 H1 MET A 1 10.886 7.689 3.026 1.00 0.00 H new ATOM 0 H2 MET A 1 9.606 7.083 2.088 1.00 0.00 H new ATOM 0 H3 MET A 1 11.190 7.067 1.475 1.00 0.00 H new ATOM 0 HA MET A 1 9.661 9.486 2.169 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.376 10.733 1.017 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.008 9.861 2.399 1.00 0.00 H new ATOM 0 HG2 MET A 1 13.164 8.294 1.022 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.280 8.774 -0.413 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.868 9.890 -1.336 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.358 8.439 -0.440 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.406 9.005 -1.834 1.00 0.00 H new ATOM 18 N LEU A 2 8.498 8.031 0.041 1.00 0.00 N ATOM 19 CA LEU A 2 7.726 7.930 -1.201 1.00 0.00 C ATOM 20 C LEU A 2 6.236 7.954 -0.869 1.00 0.00 C ATOM 21 O LEU A 2 5.856 7.745 0.290 1.00 0.00 O ATOM 22 CB LEU A 2 8.083 6.675 -2.025 1.00 0.00 C ATOM 23 CG LEU A 2 9.572 6.343 -2.234 1.00 0.00 C ATOM 24 CD1 LEU A 2 9.740 4.886 -2.672 1.00 0.00 C ATOM 25 CD2 LEU A 2 10.201 7.255 -3.287 1.00 0.00 C ATOM 0 H LEU A 2 8.168 7.426 0.793 1.00 0.00 H new ATOM 0 HA LEU A 2 7.982 8.786 -1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.614 5.816 -1.544 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.624 6.780 -3.008 1.00 0.00 H new ATOM 0 HG LEU A 2 10.078 6.501 -1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.799 4.669 -2.815 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.335 4.226 -1.905 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.207 4.724 -3.609 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.252 6.996 -3.412 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.681 7.128 -4.236 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.119 8.293 -2.965 1.00 0.00 H new ATOM 37 N LYS A 3 5.397 8.219 -1.871 1.00 0.00 N ATOM 38 CA LYS A 3 3.942 8.260 -1.738 1.00 0.00 C ATOM 39 C LYS A 3 3.401 7.210 -2.695 1.00 0.00 C ATOM 40 O LYS A 3 3.841 7.126 -3.846 1.00 0.00 O ATOM 41 CB LYS A 3 3.412 9.674 -1.979 1.00 0.00 C ATOM 42 CG LYS A 3 1.922 9.814 -1.640 1.00 0.00 C ATOM 43 CD LYS A 3 1.372 11.223 -1.916 1.00 0.00 C ATOM 44 CE LYS A 3 1.982 12.326 -1.046 1.00 0.00 C ATOM 45 NZ LYS A 3 3.215 12.925 -1.612 1.00 0.00 N ATOM 0 H LYS A 3 5.718 8.415 -2.819 1.00 0.00 H new ATOM 0 HA LYS A 3 3.605 8.023 -0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.985 10.380 -1.378 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.570 9.944 -3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.353 9.088 -2.221 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.770 9.570 -0.589 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.545 11.468 -2.964 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.293 11.214 -1.765 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.241 13.112 -0.901 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.208 11.916 -0.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.944 12.983 -0.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.561 12.333 -2.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.006 13.880 -1.967 1.00 0.00 H new ATOM 59 N LEU A 4 2.474 6.396 -2.205 1.00 0.00 N ATOM 60 CA LEU A 4 1.859 5.298 -2.933 1.00 0.00 C ATOM 61 C LEU A 4 0.362 5.292 -2.669 1.00 0.00 C ATOM 62 O LEU A 4 -0.060 5.709 -1.597 1.00 0.00 O ATOM 63 CB LEU A 4 2.505 4.003 -2.408 1.00 0.00 C ATOM 64 CG LEU A 4 2.442 2.823 -3.385 1.00 0.00 C ATOM 65 CD1 LEU A 4 3.363 3.067 -4.582 1.00 0.00 C ATOM 66 CD2 LEU A 4 2.911 1.564 -2.658 1.00 0.00 C ATOM 0 H LEU A 4 2.118 6.488 -1.254 1.00 0.00 H new ATOM 0 HA LEU A 4 2.010 5.393 -4.008 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.549 4.204 -2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.012 3.716 -1.479 1.00 0.00 H new ATOM 0 HG LEU A 4 1.418 2.710 -3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.305 2.219 -5.264 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.052 3.973 -5.102 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.389 3.183 -4.234 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.872 0.714 -3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.935 1.704 -2.311 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.261 1.374 -1.804 1.00 0.00 H new ATOM 78 N LYS A 5 -0.468 4.861 -3.611 1.00 0.00 N ATOM 79 CA LYS A 5 -1.921 4.803 -3.438 1.00 0.00 C ATOM 80 C LYS A 5 -2.346 3.364 -3.667 1.00 0.00 C ATOM 81 O LYS A 5 -1.792 2.740 -4.570 1.00 0.00 O ATOM 82 CB LYS A 5 -2.616 5.741 -4.424 1.00 0.00 C ATOM 83 CG LYS A 5 -2.223 7.223 -4.277 1.00 0.00 C ATOM 84 CD LYS A 5 -2.856 8.126 -5.348 1.00 0.00 C ATOM 85 CE LYS A 5 -4.375 7.929 -5.433 1.00 0.00 C ATOM 86 NZ LYS A 5 -5.021 8.842 -6.394 1.00 0.00 N ATOM 0 H LYS A 5 -0.152 4.538 -4.526 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.203 5.126 -2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.387 5.416 -5.439 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.694 5.649 -4.295 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.523 7.576 -3.290 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.138 7.312 -4.331 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.637 9.169 -5.120 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.407 7.910 -6.317 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.587 6.899 -5.720 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.811 8.081 -4.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.045 8.663 -6.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.846 9.827 -6.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.628 8.681 -7.343 1.00 0.00 H new ATOM 100 N VAL A 6 -3.262 2.826 -2.859 1.00 0.00 N ATOM 101 CA VAL A 6 -3.750 1.451 -2.980 1.00 0.00 C ATOM 102 C VAL A 6 -5.252 1.472 -2.686 1.00 0.00 C ATOM 103 O VAL A 6 -5.661 2.030 -1.661 1.00 0.00 O ATOM 104 CB VAL A 6 -2.958 0.506 -2.045 1.00 0.00 C ATOM 105 CG1 VAL A 6 -3.581 -0.898 -2.009 1.00 0.00 C ATOM 106 CG2 VAL A 6 -1.484 0.379 -2.461 1.00 0.00 C ATOM 0 H VAL A 6 -3.692 3.341 -2.091 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.594 1.060 -3.985 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.007 0.955 -1.053 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.001 -1.537 -1.343 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.606 -0.832 -1.646 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.579 -1.323 -3.013 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.969 -0.294 -1.775 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.425 -0.020 -3.474 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.011 1.361 -2.429 1.00 0.00 H new ATOM 116 N GLU A 7 -6.075 0.895 -3.566 1.00 0.00 N ATOM 117 CA GLU A 7 -7.529 0.849 -3.432 1.00 0.00 C ATOM 118 C GLU A 7 -8.090 -0.517 -3.856 1.00 0.00 C ATOM 119 O GLU A 7 -7.450 -1.273 -4.601 1.00 0.00 O ATOM 120 CB GLU A 7 -8.154 2.016 -4.223 1.00 0.00 C ATOM 121 CG GLU A 7 -7.780 3.395 -3.643 1.00 0.00 C ATOM 122 CD GLU A 7 -8.383 4.567 -4.417 1.00 0.00 C ATOM 123 OE1 GLU A 7 -8.183 4.648 -5.650 1.00 0.00 O ATOM 124 OE2 GLU A 7 -8.967 5.489 -3.790 1.00 0.00 O ATOM 0 H GLU A 7 -5.737 0.436 -4.412 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.797 0.969 -2.382 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -7.827 1.962 -5.261 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.239 1.909 -4.224 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.112 3.446 -2.606 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.695 3.495 -3.636 1.00 0.00 H new ATOM 131 N GLY A 8 -9.305 -0.832 -3.389 1.00 0.00 N ATOM 132 CA GLY A 8 -10.005 -2.081 -3.661 1.00 0.00 C ATOM 133 C GLY A 8 -11.482 -1.845 -3.952 1.00 0.00 C ATOM 134 O GLY A 8 -11.830 -1.456 -5.066 1.00 0.00 O ATOM 0 H GLY A 8 -9.840 -0.200 -2.793 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -9.541 -2.581 -4.512 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.904 -2.749 -2.805 1.00 0.00 H new ATOM 138 N MET A 9 -12.361 -2.068 -2.969 1.00 0.00 N ATOM 139 CA MET A 9 -13.808 -1.893 -3.138 1.00 0.00 C ATOM 140 C MET A 9 -14.438 -1.020 -2.051 1.00 0.00 C ATOM 141 O MET A 9 -15.565 -0.552 -2.237 1.00 0.00 O ATOM 142 CB MET A 9 -14.505 -3.267 -3.151 1.00 0.00 C ATOM 143 CG MET A 9 -13.946 -4.221 -4.214 1.00 0.00 C ATOM 144 SD MET A 9 -14.716 -5.864 -4.255 1.00 0.00 S ATOM 145 CE MET A 9 -16.291 -5.450 -5.043 1.00 0.00 C ATOM 0 H MET A 9 -12.090 -2.375 -2.035 1.00 0.00 H new ATOM 0 HA MET A 9 -13.950 -1.380 -4.089 1.00 0.00 H new ATOM 0 HB2 MET A 9 -14.402 -3.728 -2.169 1.00 0.00 H new ATOM 0 HB3 MET A 9 -15.571 -3.124 -3.326 1.00 0.00 H new ATOM 0 HG2 MET A 9 -14.063 -3.757 -5.194 1.00 0.00 H new ATOM 0 HG3 MET A 9 -12.876 -4.342 -4.045 1.00 0.00 H new ATOM 0 HE1 MET A 9 -16.872 -6.360 -5.195 1.00 0.00 H new ATOM 0 HE2 MET A 9 -16.849 -4.766 -4.404 1.00 0.00 H new ATOM 0 HE3 MET A 9 -16.102 -4.975 -6.006 1.00 0.00 H new ATOM 155 N THR A 10 -13.751 -0.809 -0.929 1.00 0.00 N ATOM 156 CA THR A 10 -14.176 -0.023 0.223 1.00 0.00 C ATOM 157 C THR A 10 -12.934 0.637 0.837 1.00 0.00 C ATOM 158 O THR A 10 -11.826 0.447 0.331 1.00 0.00 O ATOM 159 CB THR A 10 -14.868 -0.958 1.243 1.00 0.00 C ATOM 160 OG1 THR A 10 -14.055 -2.067 1.598 1.00 0.00 O ATOM 161 CG2 THR A 10 -16.216 -1.493 0.762 1.00 0.00 C ATOM 0 H THR A 10 -12.823 -1.210 -0.794 1.00 0.00 H new ATOM 0 HA THR A 10 -14.885 0.751 -0.069 1.00 0.00 H new ATOM 0 HB THR A 10 -15.033 -0.324 2.114 1.00 0.00 H new ATOM 0 HG1 THR A 10 -14.532 -2.628 2.245 1.00 0.00 H new ATOM 0 HG21 THR A 10 -16.644 -2.141 1.527 1.00 0.00 H new ATOM 0 HG22 THR A 10 -16.892 -0.659 0.573 1.00 0.00 H new ATOM 0 HG23 THR A 10 -16.075 -2.061 -0.158 1.00 0.00 H new ATOM 169 N CYS A 11 -13.096 1.381 1.933 1.00 0.00 N ATOM 170 CA CYS A 11 -12.002 2.028 2.649 1.00 0.00 C ATOM 171 C CYS A 11 -11.987 1.577 4.115 1.00 0.00 C ATOM 172 O CYS A 11 -10.951 1.678 4.756 1.00 0.00 O ATOM 173 CB CYS A 11 -12.045 3.554 2.505 1.00 0.00 C ATOM 174 SG CYS A 11 -13.591 4.248 3.125 1.00 0.00 S ATOM 0 H CYS A 11 -14.010 1.552 2.353 1.00 0.00 H new ATOM 0 HA CYS A 11 -11.062 1.713 2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -11.207 3.993 3.047 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -11.922 3.823 1.456 1.00 0.00 H new ATOM 0 HG CYS A 11 -13.575 5.540 2.982 1.00 0.00 H new ATOM 180 N ASN A 12 -13.085 1.004 4.630 1.00 0.00 N ATOM 181 CA ASN A 12 -13.184 0.537 6.010 1.00 0.00 C ATOM 182 C ASN A 12 -12.282 -0.686 6.227 1.00 0.00 C ATOM 183 O ASN A 12 -11.178 -0.561 6.754 1.00 0.00 O ATOM 184 CB ASN A 12 -14.648 0.230 6.403 1.00 0.00 C ATOM 185 CG ASN A 12 -15.522 1.474 6.543 1.00 0.00 C ATOM 186 OD1 ASN A 12 -15.140 2.447 7.182 1.00 0.00 O ATOM 187 ND2 ASN A 12 -16.720 1.478 5.977 1.00 0.00 N ATOM 0 H ASN A 12 -13.936 0.853 4.089 1.00 0.00 H new ATOM 0 HA ASN A 12 -12.838 1.339 6.662 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -15.086 -0.428 5.652 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -14.654 -0.315 7.347 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -17.327 2.292 6.073 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -17.036 0.667 5.446 1.00 0.00 H new ATOM 194 N HIS A 13 -12.722 -1.878 5.804 1.00 0.00 N ATOM 195 CA HIS A 13 -11.957 -3.118 5.978 1.00 0.00 C ATOM 196 C HIS A 13 -10.837 -3.324 4.949 1.00 0.00 C ATOM 197 O HIS A 13 -9.953 -4.149 5.178 1.00 0.00 O ATOM 198 CB HIS A 13 -12.916 -4.313 5.948 1.00 0.00 C ATOM 199 CG HIS A 13 -12.328 -5.570 6.540 1.00 0.00 C ATOM 200 ND1 HIS A 13 -11.836 -5.699 7.820 1.00 0.00 N ATOM 201 CD2 HIS A 13 -12.273 -6.805 5.952 1.00 0.00 C ATOM 202 CE1 HIS A 13 -11.491 -6.980 8.005 1.00 0.00 C ATOM 203 NE2 HIS A 13 -11.766 -7.700 6.903 1.00 0.00 N ATOM 0 H HIS A 13 -13.617 -2.009 5.332 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.458 -3.036 6.944 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.824 -4.054 6.493 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -13.208 -4.509 4.916 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.567 -7.045 4.941 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.055 -7.378 8.909 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.631 -8.704 6.783 1.00 0.00 H new ATOM 211 N CYS A 14 -10.836 -2.562 3.850 1.00 0.00 N ATOM 212 CA CYS A 14 -9.837 -2.654 2.783 1.00 0.00 C ATOM 213 C CYS A 14 -8.422 -2.557 3.362 1.00 0.00 C ATOM 214 O CYS A 14 -7.546 -3.362 3.040 1.00 0.00 O ATOM 215 CB CYS A 14 -10.124 -1.508 1.802 1.00 0.00 C ATOM 216 SG CYS A 14 -9.008 -1.445 0.371 1.00 0.00 S ATOM 0 H CYS A 14 -11.545 -1.850 3.675 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.897 -3.613 2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -11.149 -1.602 1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.059 -0.562 2.339 1.00 0.00 H new ATOM 0 HG CYS A 14 -9.337 -0.446 -0.392 1.00 0.00 H new ATOM 222 N VAL A 15 -8.236 -1.621 4.290 1.00 0.00 N ATOM 223 CA VAL A 15 -6.983 -1.348 4.964 1.00 0.00 C ATOM 224 C VAL A 15 -6.415 -2.626 5.593 1.00 0.00 C ATOM 225 O VAL A 15 -5.196 -2.812 5.555 1.00 0.00 O ATOM 226 CB VAL A 15 -7.233 -0.222 5.987 1.00 0.00 C ATOM 227 CG1 VAL A 15 -5.953 0.191 6.714 1.00 0.00 C ATOM 228 CG2 VAL A 15 -7.812 1.046 5.334 1.00 0.00 C ATOM 0 H VAL A 15 -8.991 -1.010 4.601 1.00 0.00 H new ATOM 0 HA VAL A 15 -6.223 -1.011 4.260 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.951 -0.641 6.692 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.178 0.987 7.424 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.545 -0.667 7.248 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.222 0.548 5.989 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.970 1.808 6.097 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -7.114 1.421 4.585 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -8.763 0.808 4.857 1.00 0.00 H new ATOM 238 N MET A 16 -7.258 -3.502 6.165 1.00 0.00 N ATOM 239 CA MET A 16 -6.806 -4.745 6.779 1.00 0.00 C ATOM 240 C MET A 16 -6.221 -5.673 5.715 1.00 0.00 C ATOM 241 O MET A 16 -5.162 -6.259 5.941 1.00 0.00 O ATOM 242 CB MET A 16 -7.922 -5.438 7.574 1.00 0.00 C ATOM 243 CG MET A 16 -7.318 -6.600 8.378 1.00 0.00 C ATOM 244 SD MET A 16 -8.389 -7.299 9.656 1.00 0.00 S ATOM 245 CE MET A 16 -7.302 -8.603 10.292 1.00 0.00 C ATOM 0 H MET A 16 -8.267 -3.362 6.211 1.00 0.00 H new ATOM 0 HA MET A 16 -6.023 -4.498 7.496 1.00 0.00 H new ATOM 0 HB2 MET A 16 -8.403 -4.727 8.245 1.00 0.00 H new ATOM 0 HB3 MET A 16 -8.692 -5.809 6.897 1.00 0.00 H new ATOM 0 HG2 MET A 16 -7.042 -7.394 7.685 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.398 -6.254 8.849 1.00 0.00 H new ATOM 0 HE1 MET A 16 -7.808 -9.140 11.094 1.00 0.00 H new ATOM 0 HE2 MET A 16 -7.058 -9.298 9.488 1.00 0.00 H new ATOM 0 HE3 MET A 16 -6.385 -8.157 10.677 1.00 0.00 H new ATOM 255 N ALA A 17 -6.894 -5.825 4.570 1.00 0.00 N ATOM 256 CA ALA A 17 -6.414 -6.676 3.487 1.00 0.00 C ATOM 257 C ALA A 17 -5.067 -6.154 2.971 1.00 0.00 C ATOM 258 O ALA A 17 -4.169 -6.946 2.669 1.00 0.00 O ATOM 259 CB ALA A 17 -7.456 -6.747 2.366 1.00 0.00 C ATOM 0 H ALA A 17 -7.781 -5.363 4.373 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.263 -7.688 3.862 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.085 -7.385 1.564 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.385 -7.160 2.758 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.640 -5.746 1.977 1.00 0.00 H new ATOM 265 N VAL A 18 -4.903 -4.827 2.900 1.00 0.00 N ATOM 266 CA VAL A 18 -3.660 -4.214 2.443 1.00 0.00 C ATOM 267 C VAL A 18 -2.527 -4.562 3.426 1.00 0.00 C ATOM 268 O VAL A 18 -1.527 -5.130 2.986 1.00 0.00 O ATOM 269 CB VAL A 18 -3.861 -2.701 2.199 1.00 0.00 C ATOM 270 CG1 VAL A 18 -2.564 -1.999 1.777 1.00 0.00 C ATOM 271 CG2 VAL A 18 -4.883 -2.468 1.075 1.00 0.00 C ATOM 0 H VAL A 18 -5.627 -4.156 3.157 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.360 -4.619 1.477 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.208 -2.288 3.146 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.759 -0.939 1.618 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.815 -2.117 2.560 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.195 -2.442 0.852 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.012 -1.397 0.917 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.524 -2.930 0.155 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.839 -2.911 1.355 1.00 0.00 H new ATOM 281 N THR A 19 -2.666 -4.301 4.736 1.00 0.00 N ATOM 282 CA THR A 19 -1.600 -4.630 5.694 1.00 0.00 C ATOM 283 C THR A 19 -1.337 -6.137 5.705 1.00 0.00 C ATOM 284 O THR A 19 -0.180 -6.550 5.766 1.00 0.00 O ATOM 285 CB THR A 19 -1.859 -4.019 7.093 1.00 0.00 C ATOM 286 OG1 THR A 19 -0.860 -4.343 8.044 1.00 0.00 O ATOM 287 CG2 THR A 19 -3.169 -4.459 7.742 1.00 0.00 C ATOM 0 H THR A 19 -3.492 -3.870 5.150 1.00 0.00 H new ATOM 0 HA THR A 19 -0.675 -4.159 5.361 1.00 0.00 H new ATOM 0 HB THR A 19 -1.876 -2.953 6.867 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.080 -3.927 8.904 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.269 -3.984 8.718 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.006 -4.166 7.108 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.169 -5.542 7.864 1.00 0.00 H new ATOM 295 N LYS A 20 -2.381 -6.968 5.603 1.00 0.00 N ATOM 296 CA LYS A 20 -2.250 -8.420 5.588 1.00 0.00 C ATOM 297 C LYS A 20 -1.289 -8.829 4.473 1.00 0.00 C ATOM 298 O LYS A 20 -0.343 -9.568 4.736 1.00 0.00 O ATOM 299 CB LYS A 20 -3.646 -9.040 5.414 1.00 0.00 C ATOM 300 CG LYS A 20 -3.640 -10.572 5.384 1.00 0.00 C ATOM 301 CD LYS A 20 -5.072 -11.100 5.239 1.00 0.00 C ATOM 302 CE LYS A 20 -5.089 -12.628 5.145 1.00 0.00 C ATOM 303 NZ LYS A 20 -6.394 -13.122 4.660 1.00 0.00 N ATOM 0 H LYS A 20 -3.345 -6.644 5.528 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.834 -8.786 6.527 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.287 -8.704 6.229 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.086 -8.669 4.488 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.028 -10.925 4.554 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.192 -10.960 6.299 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.670 -10.778 6.092 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.532 -10.673 4.348 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.299 -12.962 4.473 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.877 -13.057 6.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.374 -14.160 4.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.144 -12.823 5.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.584 -12.731 3.715 1.00 0.00 H new ATOM 317 N ALA A 21 -1.517 -8.323 3.260 1.00 0.00 N ATOM 318 CA ALA A 21 -0.692 -8.637 2.107 1.00 0.00 C ATOM 319 C ALA A 21 0.723 -8.048 2.196 1.00 0.00 C ATOM 320 O ALA A 21 1.708 -8.774 2.075 1.00 0.00 O ATOM 321 CB ALA A 21 -1.398 -8.082 0.863 1.00 0.00 C ATOM 0 H ALA A 21 -2.284 -7.682 3.056 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.572 -9.719 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.802 -8.302 -0.022 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.379 -8.546 0.764 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.515 -7.003 0.962 1.00 0.00 H new ATOM 327 N LEU A 22 0.853 -6.745 2.463 1.00 0.00 N ATOM 328 CA LEU A 22 2.152 -6.071 2.531 1.00 0.00 C ATOM 329 C LEU A 22 3.065 -6.573 3.648 1.00 0.00 C ATOM 330 O LEU A 22 4.289 -6.497 3.498 1.00 0.00 O ATOM 331 CB LEU A 22 2.017 -4.539 2.525 1.00 0.00 C ATOM 332 CG LEU A 22 1.887 -3.968 1.097 1.00 0.00 C ATOM 333 CD1 LEU A 22 0.465 -4.111 0.552 1.00 0.00 C ATOM 334 CD2 LEU A 22 2.268 -2.487 1.065 1.00 0.00 C ATOM 0 H LEU A 22 0.060 -6.128 2.638 1.00 0.00 H new ATOM 0 HA LEU A 22 2.662 -6.352 1.609 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.143 -4.251 3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.886 -4.098 3.013 1.00 0.00 H new ATOM 0 HG LEU A 22 2.568 -4.545 0.471 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.418 -3.697 -0.455 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.191 -5.166 0.524 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.228 -3.573 1.199 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.168 -2.108 0.048 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.608 -1.927 1.728 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.300 -2.369 1.397 1.00 0.00 H new ATOM 346 N LYS A 23 2.525 -7.094 4.756 1.00 0.00 N ATOM 347 CA LYS A 23 3.321 -7.614 5.874 1.00 0.00 C ATOM 348 C LYS A 23 4.226 -8.785 5.463 1.00 0.00 C ATOM 349 O LYS A 23 5.092 -9.169 6.246 1.00 0.00 O ATOM 350 CB LYS A 23 2.377 -7.959 7.039 1.00 0.00 C ATOM 351 CG LYS A 23 3.096 -8.353 8.345 1.00 0.00 C ATOM 352 CD LYS A 23 2.184 -8.251 9.575 1.00 0.00 C ATOM 353 CE LYS A 23 1.910 -6.780 9.909 1.00 0.00 C ATOM 354 NZ LYS A 23 1.001 -6.609 11.055 1.00 0.00 N ATOM 0 H LYS A 23 1.518 -7.167 4.903 1.00 0.00 H new ATOM 0 HA LYS A 23 4.014 -6.841 6.207 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.735 -7.101 7.237 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.728 -8.780 6.734 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.468 -9.374 8.257 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.964 -7.709 8.486 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.244 -8.770 9.384 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.653 -8.744 10.427 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.854 -6.280 10.124 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.481 -6.289 9.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.854 -5.595 11.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.088 -7.060 10.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.419 -7.051 11.898 1.00 0.00 H new ATOM 368 N LYS A 24 4.081 -9.338 4.254 1.00 0.00 N ATOM 369 CA LYS A 24 4.888 -10.443 3.736 1.00 0.00 C ATOM 370 C LYS A 24 6.397 -10.180 3.764 1.00 0.00 C ATOM 371 O LYS A 24 7.183 -11.123 3.847 1.00 0.00 O ATOM 372 CB LYS A 24 4.452 -10.737 2.284 1.00 0.00 C ATOM 373 CG LYS A 24 4.718 -9.587 1.286 1.00 0.00 C ATOM 374 CD LYS A 24 4.194 -9.930 -0.114 1.00 0.00 C ATOM 375 CE LYS A 24 4.241 -8.752 -1.098 1.00 0.00 C ATOM 376 NZ LYS A 24 5.593 -8.184 -1.313 1.00 0.00 N ATOM 0 H LYS A 24 3.376 -9.017 3.590 1.00 0.00 H new ATOM 0 HA LYS A 24 4.713 -11.295 4.393 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.972 -11.630 1.936 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.386 -10.966 2.278 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.239 -8.675 1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.788 -9.386 1.237 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.781 -10.754 -0.520 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.166 -10.281 -0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.842 -9.081 -2.058 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.583 -7.963 -0.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.535 -7.396 -1.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.972 -7.837 -0.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 6.222 -8.920 -1.693 1.00 0.00 H new ATOM 390 N VAL A 25 6.827 -8.926 3.647 1.00 0.00 N ATOM 391 CA VAL A 25 8.243 -8.569 3.626 1.00 0.00 C ATOM 392 C VAL A 25 8.906 -8.745 4.996 1.00 0.00 C ATOM 393 O VAL A 25 8.221 -8.634 6.013 1.00 0.00 O ATOM 394 CB VAL A 25 8.381 -7.125 3.109 1.00 0.00 C ATOM 395 CG1 VAL A 25 7.765 -7.018 1.711 1.00 0.00 C ATOM 396 CG2 VAL A 25 7.760 -6.071 4.042 1.00 0.00 C ATOM 0 H VAL A 25 6.200 -8.126 3.564 1.00 0.00 H new ATOM 0 HA VAL A 25 8.768 -9.248 2.954 1.00 0.00 H new ATOM 0 HB VAL A 25 9.448 -6.907 3.074 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.864 -5.995 1.347 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.283 -7.696 1.032 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.710 -7.286 1.757 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.896 -5.079 3.612 1.00 0.00 H new ATOM 0 HG22 VAL A 25 6.695 -6.272 4.161 1.00 0.00 H new ATOM 0 HG23 VAL A 25 8.248 -6.114 5.016 1.00 0.00 H new ATOM 406 N PRO A 26 10.239 -8.925 5.068 1.00 0.00 N ATOM 407 CA PRO A 26 10.928 -9.076 6.345 1.00 0.00 C ATOM 408 C PRO A 26 10.764 -7.795 7.179 1.00 0.00 C ATOM 409 O PRO A 26 10.279 -7.839 8.309 1.00 0.00 O ATOM 410 CB PRO A 26 12.381 -9.420 5.994 1.00 0.00 C ATOM 411 CG PRO A 26 12.565 -8.896 4.571 1.00 0.00 C ATOM 412 CD PRO A 26 11.176 -9.081 3.962 1.00 0.00 C ATOM 0 HA PRO A 26 10.518 -9.869 6.970 1.00 0.00 H new ATOM 0 HB2 PRO A 26 13.079 -8.947 6.685 1.00 0.00 H new ATOM 0 HB3 PRO A 26 12.559 -10.494 6.048 1.00 0.00 H new ATOM 0 HG2 PRO A 26 12.875 -7.851 4.561 1.00 0.00 H new ATOM 0 HG3 PRO A 26 13.324 -9.459 4.027 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.988 -8.343 3.182 1.00 0.00 H new ATOM 0 HD3 PRO A 26 11.078 -10.064 3.501 1.00 0.00 H new ATOM 420 N GLY A 27 11.056 -6.629 6.596 1.00 0.00 N ATOM 421 CA GLY A 27 10.939 -5.334 7.263 1.00 0.00 C ATOM 422 C GLY A 27 11.578 -4.212 6.458 1.00 0.00 C ATOM 423 O GLY A 27 12.124 -3.275 7.040 1.00 0.00 O ATOM 0 H GLY A 27 11.385 -6.560 5.633 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.886 -5.106 7.428 1.00 0.00 H new ATOM 0 HA3 GLY A 27 11.411 -5.389 8.244 1.00 0.00 H new ATOM 427 N VAL A 28 11.509 -4.302 5.130 1.00 0.00 N ATOM 428 CA VAL A 28 12.085 -3.341 4.200 1.00 0.00 C ATOM 429 C VAL A 28 11.474 -1.935 4.342 1.00 0.00 C ATOM 430 O VAL A 28 12.204 -0.946 4.212 1.00 0.00 O ATOM 431 CB VAL A 28 11.964 -3.894 2.756 1.00 0.00 C ATOM 432 CG1 VAL A 28 12.874 -3.132 1.785 1.00 0.00 C ATOM 433 CG2 VAL A 28 12.321 -5.390 2.646 1.00 0.00 C ATOM 0 H VAL A 28 11.034 -5.073 4.660 1.00 0.00 H new ATOM 0 HA VAL A 28 13.140 -3.216 4.443 1.00 0.00 H new ATOM 0 HB VAL A 28 10.915 -3.758 2.493 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.764 -3.546 0.783 1.00 0.00 H new ATOM 0 HG12 VAL A 28 12.595 -2.078 1.775 1.00 0.00 H new ATOM 0 HG13 VAL A 28 13.911 -3.229 2.106 1.00 0.00 H new ATOM 0 HG21 VAL A 28 12.216 -5.714 1.611 1.00 0.00 H new ATOM 0 HG22 VAL A 28 13.350 -5.543 2.972 1.00 0.00 H new ATOM 0 HG23 VAL A 28 11.650 -5.972 3.278 1.00 0.00 H new ATOM 443 N GLU A 29 10.181 -1.806 4.679 1.00 0.00 N ATOM 444 CA GLU A 29 9.549 -0.494 4.802 1.00 0.00 C ATOM 445 C GLU A 29 8.368 -0.431 5.768 1.00 0.00 C ATOM 446 O GLU A 29 7.799 -1.454 6.157 1.00 0.00 O ATOM 447 CB GLU A 29 9.082 -0.064 3.396 1.00 0.00 C ATOM 448 CG GLU A 29 7.749 -0.665 2.884 1.00 0.00 C ATOM 449 CD GLU A 29 7.620 -2.194 2.846 1.00 0.00 C ATOM 450 OE1 GLU A 29 8.536 -2.880 2.350 1.00 0.00 O ATOM 451 OE2 GLU A 29 6.541 -2.713 3.223 1.00 0.00 O ATOM 0 H GLU A 29 9.560 -2.593 4.869 1.00 0.00 H new ATOM 0 HA GLU A 29 10.297 0.177 5.224 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.990 1.022 3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.866 -0.323 2.684 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.945 -0.277 3.509 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.578 -0.289 1.875 1.00 0.00 H new ATOM 458 N LYS A 30 7.971 0.797 6.115 1.00 0.00 N ATOM 459 CA LYS A 30 6.847 1.131 6.977 1.00 0.00 C ATOM 460 C LYS A 30 5.874 1.855 6.064 1.00 0.00 C ATOM 461 O LYS A 30 6.118 2.993 5.663 1.00 0.00 O ATOM 462 CB LYS A 30 7.250 2.012 8.177 1.00 0.00 C ATOM 463 CG LYS A 30 7.967 1.237 9.291 1.00 0.00 C ATOM 464 CD LYS A 30 7.074 0.249 10.060 1.00 0.00 C ATOM 465 CE LYS A 30 6.068 0.886 11.032 1.00 0.00 C ATOM 466 NZ LYS A 30 6.710 1.517 12.205 1.00 0.00 N ATOM 0 H LYS A 30 8.457 1.628 5.779 1.00 0.00 H new ATOM 0 HA LYS A 30 6.418 0.237 7.431 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.900 2.814 7.827 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.357 2.482 8.589 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.802 0.688 8.855 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.390 1.951 9.998 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.523 -0.354 9.338 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.714 -0.432 10.621 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.483 1.636 10.499 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.371 0.122 11.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.980 1.928 12.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.247 0.801 12.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.356 2.267 11.886 1.00 0.00 H new ATOM 480 N VAL A 31 4.818 1.151 5.677 1.00 0.00 N ATOM 481 CA VAL A 31 3.758 1.651 4.821 1.00 0.00 C ATOM 482 C VAL A 31 2.616 2.047 5.747 1.00 0.00 C ATOM 483 O VAL A 31 2.267 1.274 6.641 1.00 0.00 O ATOM 484 CB VAL A 31 3.283 0.567 3.830 1.00 0.00 C ATOM 485 CG1 VAL A 31 3.923 0.754 2.456 1.00 0.00 C ATOM 486 CG2 VAL A 31 3.516 -0.877 4.304 1.00 0.00 C ATOM 0 H VAL A 31 4.674 0.182 5.962 1.00 0.00 H new ATOM 0 HA VAL A 31 4.109 2.494 4.225 1.00 0.00 H new ATOM 0 HB VAL A 31 2.204 0.708 3.768 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.569 -0.025 1.781 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.651 1.731 2.058 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.007 0.689 2.548 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.153 -1.572 3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.582 -1.040 4.464 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.979 -1.045 5.238 1.00 0.00 H new ATOM 496 N GLU A 32 1.977 3.186 5.494 1.00 0.00 N ATOM 497 CA GLU A 32 0.874 3.686 6.303 1.00 0.00 C ATOM 498 C GLU A 32 -0.202 4.236 5.376 1.00 0.00 C ATOM 499 O GLU A 32 0.073 5.201 4.665 1.00 0.00 O ATOM 500 CB GLU A 32 1.409 4.844 7.151 1.00 0.00 C ATOM 501 CG GLU A 32 2.403 4.444 8.245 1.00 0.00 C ATOM 502 CD GLU A 32 3.089 5.705 8.749 1.00 0.00 C ATOM 503 OE1 GLU A 32 2.387 6.544 9.360 1.00 0.00 O ATOM 504 OE2 GLU A 32 4.273 5.921 8.401 1.00 0.00 O ATOM 0 H GLU A 32 2.215 3.794 4.711 1.00 0.00 H new ATOM 0 HA GLU A 32 0.464 2.893 6.929 1.00 0.00 H new ATOM 0 HB2 GLU A 32 1.890 5.565 6.491 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.565 5.353 7.617 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.887 3.940 9.062 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.139 3.742 7.852 1.00 0.00 H new ATOM 511 N VAL A 33 -1.412 3.673 5.379 1.00 0.00 N ATOM 512 CA VAL A 33 -2.540 4.116 4.551 1.00 0.00 C ATOM 513 C VAL A 33 -3.432 5.005 5.417 1.00 0.00 C ATOM 514 O VAL A 33 -3.522 4.746 6.627 1.00 0.00 O ATOM 515 CB VAL A 33 -3.386 2.917 4.059 1.00 0.00 C ATOM 516 CG1 VAL A 33 -4.418 3.336 2.999 1.00 0.00 C ATOM 517 CG2 VAL A 33 -2.563 1.769 3.461 1.00 0.00 C ATOM 0 H VAL A 33 -1.642 2.876 5.972 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.153 4.646 3.681 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.876 2.561 4.965 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.989 2.463 2.682 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.094 4.078 3.423 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.903 3.764 2.139 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.232 0.970 3.141 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.998 2.134 2.603 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.873 1.386 4.213 1.00 0.00 H new ATOM 527 N SER A 34 -4.038 6.061 4.859 1.00 0.00 N ATOM 528 CA SER A 34 -4.939 6.894 5.656 1.00 0.00 C ATOM 529 C SER A 34 -6.364 6.322 5.559 1.00 0.00 C ATOM 530 O SER A 34 -6.698 5.570 4.641 1.00 0.00 O ATOM 531 CB SER A 34 -4.920 8.361 5.233 1.00 0.00 C ATOM 532 OG SER A 34 -5.416 9.139 6.306 1.00 0.00 O ATOM 0 H SER A 34 -3.925 6.351 3.888 1.00 0.00 H new ATOM 0 HA SER A 34 -4.591 6.871 6.689 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.906 8.669 4.977 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.532 8.508 4.343 1.00 0.00 H new ATOM 0 HG SER A 34 -5.410 10.086 6.054 1.00 0.00 H new ATOM 538 N LEU A 35 -7.198 6.569 6.570 1.00 0.00 N ATOM 539 CA LEU A 35 -8.579 6.109 6.582 1.00 0.00 C ATOM 540 C LEU A 35 -9.407 6.944 5.609 1.00 0.00 C ATOM 541 O LEU A 35 -10.127 6.417 4.766 1.00 0.00 O ATOM 542 CB LEU A 35 -9.149 6.184 8.007 1.00 0.00 C ATOM 543 CG LEU A 35 -10.608 5.688 8.100 1.00 0.00 C ATOM 544 CD1 LEU A 35 -10.756 4.219 7.675 1.00 0.00 C ATOM 545 CD2 LEU A 35 -11.077 5.836 9.550 1.00 0.00 C ATOM 0 H LEU A 35 -6.931 7.094 7.402 1.00 0.00 H new ATOM 0 HA LEU A 35 -8.619 5.068 6.261 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -8.525 5.588 8.674 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -9.098 7.214 8.359 1.00 0.00 H new ATOM 0 HG LEU A 35 -11.213 6.288 7.420 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.801 3.920 7.759 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -10.427 4.104 6.642 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -10.145 3.590 8.322 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -12.107 5.490 9.636 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -10.438 5.240 10.202 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -11.020 6.884 9.846 1.00 0.00 H new ATOM 557 N GLU A 36 -9.248 8.262 5.715 1.00 0.00 N ATOM 558 CA GLU A 36 -9.957 9.265 4.934 1.00 0.00 C ATOM 559 C GLU A 36 -9.631 9.283 3.442 1.00 0.00 C ATOM 560 O GLU A 36 -10.429 9.827 2.677 1.00 0.00 O ATOM 561 CB GLU A 36 -9.673 10.656 5.528 1.00 0.00 C ATOM 562 CG GLU A 36 -9.849 10.745 7.053 1.00 0.00 C ATOM 563 CD GLU A 36 -11.202 10.229 7.544 1.00 0.00 C ATOM 564 OE1 GLU A 36 -12.238 10.459 6.876 1.00 0.00 O ATOM 565 OE2 GLU A 36 -11.267 9.687 8.668 1.00 0.00 O ATOM 0 H GLU A 36 -8.592 8.675 6.378 1.00 0.00 H new ATOM 0 HA GLU A 36 -11.011 8.995 4.999 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.653 10.944 5.275 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -10.335 11.381 5.055 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -9.055 10.175 7.536 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.731 11.783 7.364 1.00 0.00 H new ATOM 572 N LYS A 37 -8.476 8.771 3.010 1.00 0.00 N ATOM 573 CA LYS A 37 -8.083 8.747 1.604 1.00 0.00 C ATOM 574 C LYS A 37 -7.287 7.475 1.340 1.00 0.00 C ATOM 575 O LYS A 37 -6.527 7.041 2.206 1.00 0.00 O ATOM 576 CB LYS A 37 -7.245 9.989 1.238 1.00 0.00 C ATOM 577 CG LYS A 37 -8.039 11.280 0.980 1.00 0.00 C ATOM 578 CD LYS A 37 -8.120 12.227 2.186 1.00 0.00 C ATOM 579 CE LYS A 37 -8.612 13.621 1.772 1.00 0.00 C ATOM 580 NZ LYS A 37 -10.001 13.620 1.269 1.00 0.00 N ATOM 0 H LYS A 37 -7.783 8.358 3.634 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.979 8.762 0.983 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.536 10.176 2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.661 9.760 0.347 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.582 11.812 0.146 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.051 11.015 0.673 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.794 11.809 2.934 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.138 12.310 2.652 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.542 14.293 2.627 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.953 14.018 1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.276 14.588 1.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.068 13.002 0.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.639 13.269 2.012 1.00 0.00 H new ATOM 594 N GLY A 38 -7.427 6.911 0.142 1.00 0.00 N ATOM 595 CA GLY A 38 -6.776 5.690 -0.328 1.00 0.00 C ATOM 596 C GLY A 38 -5.275 5.832 -0.583 1.00 0.00 C ATOM 597 O GLY A 38 -4.678 4.958 -1.225 1.00 0.00 O ATOM 0 H GLY A 38 -8.034 7.319 -0.569 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -6.934 4.902 0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.260 5.367 -1.250 1.00 0.00 H new ATOM 601 N GLU A 39 -4.660 6.939 -0.164 1.00 0.00 N ATOM 602 CA GLU A 39 -3.236 7.155 -0.341 1.00 0.00 C ATOM 603 C GLU A 39 -2.531 6.606 0.902 1.00 0.00 C ATOM 604 O GLU A 39 -3.143 6.350 1.955 1.00 0.00 O ATOM 605 CB GLU A 39 -2.869 8.630 -0.606 1.00 0.00 C ATOM 606 CG GLU A 39 -3.888 9.406 -1.454 1.00 0.00 C ATOM 607 CD GLU A 39 -3.352 10.783 -1.834 1.00 0.00 C ATOM 608 OE1 GLU A 39 -3.106 11.618 -0.937 1.00 0.00 O ATOM 609 OE2 GLU A 39 -3.175 11.050 -3.043 1.00 0.00 O ATOM 0 H GLU A 39 -5.140 7.706 0.306 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.904 6.628 -1.236 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -2.752 9.138 0.351 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.901 8.665 -1.105 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -4.120 8.841 -2.357 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.819 9.516 -0.899 1.00 0.00 H new ATOM 616 N ALA A 40 -1.226 6.423 0.754 1.00 0.00 N ATOM 617 CA ALA A 40 -0.322 5.910 1.746 1.00 0.00 C ATOM 618 C ALA A 40 1.056 6.538 1.566 1.00 0.00 C ATOM 619 O ALA A 40 1.389 7.096 0.515 1.00 0.00 O ATOM 620 CB ALA A 40 -0.225 4.385 1.577 1.00 0.00 C ATOM 0 H ALA A 40 -0.752 6.646 -0.121 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.689 6.152 2.743 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.458 3.979 2.323 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.212 3.941 1.709 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.147 4.152 0.579 1.00 0.00 H new ATOM 626 N LEU A 41 1.864 6.433 2.612 1.00 0.00 N ATOM 627 CA LEU A 41 3.226 6.938 2.669 1.00 0.00 C ATOM 628 C LEU A 41 4.097 5.728 2.954 1.00 0.00 C ATOM 629 O LEU A 41 3.694 4.869 3.747 1.00 0.00 O ATOM 630 CB LEU A 41 3.400 7.959 3.802 1.00 0.00 C ATOM 631 CG LEU A 41 2.840 9.369 3.548 1.00 0.00 C ATOM 632 CD1 LEU A 41 1.310 9.410 3.447 1.00 0.00 C ATOM 633 CD2 LEU A 41 3.277 10.257 4.715 1.00 0.00 C ATOM 0 H LEU A 41 1.576 5.976 3.477 1.00 0.00 H new ATOM 0 HA LEU A 41 3.488 7.441 1.738 1.00 0.00 H new ATOM 0 HB2 LEU A 41 2.924 7.559 4.697 1.00 0.00 H new ATOM 0 HB3 LEU A 41 4.464 8.049 4.020 1.00 0.00 H new ATOM 0 HG LEU A 41 3.227 9.713 2.589 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.985 10.435 3.267 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.983 8.776 2.623 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.874 9.049 4.378 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.896 11.267 4.566 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.882 9.853 5.647 1.00 0.00 H new ATOM 0 HD23 LEU A 41 4.366 10.284 4.764 1.00 0.00 H new ATOM 645 N VAL A 42 5.281 5.669 2.350 1.00 0.00 N ATOM 646 CA VAL A 42 6.208 4.569 2.546 1.00 0.00 C ATOM 647 C VAL A 42 7.574 5.138 2.925 1.00 0.00 C ATOM 648 O VAL A 42 8.206 5.893 2.172 1.00 0.00 O ATOM 649 CB VAL A 42 6.161 3.583 1.364 1.00 0.00 C ATOM 650 CG1 VAL A 42 6.509 4.171 0.004 1.00 0.00 C ATOM 651 CG2 VAL A 42 7.083 2.392 1.622 1.00 0.00 C ATOM 0 H VAL A 42 5.621 6.387 1.710 1.00 0.00 H new ATOM 0 HA VAL A 42 5.918 3.939 3.387 1.00 0.00 H new ATOM 0 HB VAL A 42 5.114 3.283 1.312 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.445 3.392 -0.756 1.00 0.00 H new ATOM 0 HG12 VAL A 42 5.809 4.971 -0.236 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.523 4.571 0.029 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.037 1.706 0.776 1.00 0.00 H new ATOM 0 HG22 VAL A 42 8.107 2.745 1.747 1.00 0.00 H new ATOM 0 HG23 VAL A 42 6.764 1.874 2.527 1.00 0.00 H new ATOM 661 N GLU A 43 7.989 4.781 4.139 1.00 0.00 N ATOM 662 CA GLU A 43 9.230 5.161 4.780 1.00 0.00 C ATOM 663 C GLU A 43 10.045 3.871 4.897 1.00 0.00 C ATOM 664 O GLU A 43 9.733 3.004 5.717 1.00 0.00 O ATOM 665 CB GLU A 43 8.872 5.815 6.128 1.00 0.00 C ATOM 666 CG GLU A 43 9.949 6.748 6.677 1.00 0.00 C ATOM 667 CD GLU A 43 11.209 6.019 7.132 1.00 0.00 C ATOM 668 OE1 GLU A 43 11.256 5.565 8.298 1.00 0.00 O ATOM 669 OE2 GLU A 43 12.171 5.927 6.339 1.00 0.00 O ATOM 0 H GLU A 43 7.423 4.177 4.735 1.00 0.00 H new ATOM 0 HA GLU A 43 9.828 5.891 4.234 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.945 6.377 6.012 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.679 5.031 6.860 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.216 7.474 5.909 1.00 0.00 H new ATOM 0 HG3 GLU A 43 9.539 7.309 7.517 1.00 0.00 H new ATOM 676 N GLY A 44 11.060 3.725 4.049 1.00 0.00 N ATOM 677 CA GLY A 44 11.934 2.567 3.993 1.00 0.00 C ATOM 678 C GLY A 44 12.681 2.550 2.664 1.00 0.00 C ATOM 679 O GLY A 44 12.520 3.455 1.844 1.00 0.00 O ATOM 0 H GLY A 44 11.301 4.437 3.360 1.00 0.00 H new ATOM 0 HA2 GLY A 44 12.644 2.595 4.820 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.350 1.653 4.105 1.00 0.00 H new ATOM 683 N THR A 45 13.466 1.501 2.436 1.00 0.00 N ATOM 684 CA THR A 45 14.279 1.319 1.235 1.00 0.00 C ATOM 685 C THR A 45 13.585 0.463 0.154 1.00 0.00 C ATOM 686 O THR A 45 14.213 0.076 -0.832 1.00 0.00 O ATOM 687 CB THR A 45 15.632 0.756 1.715 1.00 0.00 C ATOM 688 OG1 THR A 45 16.637 0.925 0.738 1.00 0.00 O ATOM 689 CG2 THR A 45 15.552 -0.715 2.143 1.00 0.00 C ATOM 0 H THR A 45 13.557 0.732 3.100 1.00 0.00 H new ATOM 0 HA THR A 45 14.432 2.267 0.719 1.00 0.00 H new ATOM 0 HB THR A 45 15.898 1.335 2.599 1.00 0.00 H new ATOM 0 HG1 THR A 45 16.274 0.707 -0.146 1.00 0.00 H new ATOM 0 HG21 THR A 45 16.535 -1.053 2.470 1.00 0.00 H new ATOM 0 HG22 THR A 45 14.842 -0.817 2.963 1.00 0.00 H new ATOM 0 HG23 THR A 45 15.222 -1.322 1.300 1.00 0.00 H new ATOM 697 N ALA A 46 12.307 0.117 0.338 1.00 0.00 N ATOM 698 CA ALA A 46 11.565 -0.706 -0.608 1.00 0.00 C ATOM 699 C ALA A 46 11.435 -0.074 -1.995 1.00 0.00 C ATOM 700 O ALA A 46 11.518 1.144 -2.171 1.00 0.00 O ATOM 701 CB ALA A 46 10.184 -1.026 -0.042 1.00 0.00 C ATOM 0 H ALA A 46 11.761 0.403 1.151 1.00 0.00 H new ATOM 0 HA ALA A 46 12.138 -1.623 -0.743 1.00 0.00 H new ATOM 0 HB1 ALA A 46 9.633 -1.642 -0.753 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.292 -1.567 0.898 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.639 -0.099 0.134 1.00 0.00 H new ATOM 707 N ASP A 47 11.223 -0.938 -2.983 1.00 0.00 N ATOM 708 CA ASP A 47 11.052 -0.585 -4.383 1.00 0.00 C ATOM 709 C ASP A 47 9.565 -0.255 -4.558 1.00 0.00 C ATOM 710 O ASP A 47 8.745 -1.148 -4.328 1.00 0.00 O ATOM 711 CB ASP A 47 11.399 -1.783 -5.286 1.00 0.00 C ATOM 712 CG ASP A 47 12.882 -2.136 -5.367 1.00 0.00 C ATOM 713 OD1 ASP A 47 13.545 -2.292 -4.317 1.00 0.00 O ATOM 714 OD2 ASP A 47 13.375 -2.381 -6.492 1.00 0.00 O ATOM 0 H ASP A 47 11.164 -1.943 -2.820 1.00 0.00 H new ATOM 0 HA ASP A 47 11.700 0.248 -4.654 1.00 0.00 H new ATOM 0 HB2 ASP A 47 10.854 -2.656 -4.927 1.00 0.00 H new ATOM 0 HB3 ASP A 47 11.038 -1.574 -6.293 1.00 0.00 H new ATOM 719 N PRO A 48 9.155 0.963 -4.963 1.00 0.00 N ATOM 720 CA PRO A 48 7.733 1.287 -5.130 1.00 0.00 C ATOM 721 C PRO A 48 7.073 0.330 -6.129 1.00 0.00 C ATOM 722 O PRO A 48 5.985 -0.203 -5.877 1.00 0.00 O ATOM 723 CB PRO A 48 7.682 2.756 -5.563 1.00 0.00 C ATOM 724 CG PRO A 48 9.086 3.046 -6.098 1.00 0.00 C ATOM 725 CD PRO A 48 9.984 2.115 -5.283 1.00 0.00 C ATOM 0 HA PRO A 48 7.166 1.159 -4.208 1.00 0.00 H new ATOM 0 HB2 PRO A 48 6.924 2.918 -6.329 1.00 0.00 H new ATOM 0 HB3 PRO A 48 7.434 3.408 -4.726 1.00 0.00 H new ATOM 0 HG2 PRO A 48 9.158 2.839 -7.166 1.00 0.00 H new ATOM 0 HG3 PRO A 48 9.360 4.091 -5.957 1.00 0.00 H new ATOM 0 HD2 PRO A 48 10.864 1.819 -5.853 1.00 0.00 H new ATOM 0 HD3 PRO A 48 10.341 2.606 -4.378 1.00 0.00 H new ATOM 733 N LYS A 49 7.792 0.027 -7.214 1.00 0.00 N ATOM 734 CA LYS A 49 7.341 -0.879 -8.256 1.00 0.00 C ATOM 735 C LYS A 49 7.017 -2.256 -7.671 1.00 0.00 C ATOM 736 O LYS A 49 6.039 -2.867 -8.087 1.00 0.00 O ATOM 737 CB LYS A 49 8.347 -0.945 -9.411 1.00 0.00 C ATOM 738 CG LYS A 49 9.788 -1.298 -8.997 1.00 0.00 C ATOM 739 CD LYS A 49 10.787 -1.246 -10.160 1.00 0.00 C ATOM 740 CE LYS A 49 10.869 -2.489 -11.061 1.00 0.00 C ATOM 741 NZ LYS A 49 9.572 -2.891 -11.643 1.00 0.00 N ATOM 0 H LYS A 49 8.719 0.415 -7.389 1.00 0.00 H new ATOM 0 HA LYS A 49 6.416 -0.488 -8.680 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.001 -1.684 -10.133 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.357 0.018 -9.921 1.00 0.00 H new ATOM 0 HG2 LYS A 49 10.113 -0.609 -8.218 1.00 0.00 H new ATOM 0 HG3 LYS A 49 9.799 -2.298 -8.563 1.00 0.00 H new ATOM 0 HD2 LYS A 49 10.536 -0.389 -10.785 1.00 0.00 H new ATOM 0 HD3 LYS A 49 11.779 -1.060 -9.748 1.00 0.00 H new ATOM 0 HE2 LYS A 49 11.574 -2.295 -11.869 1.00 0.00 H new ATOM 0 HE3 LYS A 49 11.270 -3.321 -10.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 9.734 -3.560 -12.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 8.989 -3.346 -10.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 9.079 -2.050 -12.005 1.00 0.00 H new ATOM 755 N ALA A 50 7.805 -2.748 -6.708 1.00 0.00 N ATOM 756 CA ALA A 50 7.563 -4.046 -6.100 1.00 0.00 C ATOM 757 C ALA A 50 6.273 -4.035 -5.283 1.00 0.00 C ATOM 758 O ALA A 50 5.575 -5.051 -5.253 1.00 0.00 O ATOM 759 CB ALA A 50 8.743 -4.453 -5.219 1.00 0.00 C ATOM 0 H ALA A 50 8.619 -2.258 -6.336 1.00 0.00 H new ATOM 0 HA ALA A 50 7.454 -4.778 -6.901 1.00 0.00 H new ATOM 0 HB1 ALA A 50 8.544 -5.427 -4.772 1.00 0.00 H new ATOM 0 HB2 ALA A 50 9.647 -4.509 -5.825 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.880 -3.713 -4.430 1.00 0.00 H new ATOM 765 N LEU A 51 5.960 -2.927 -4.600 1.00 0.00 N ATOM 766 CA LEU A 51 4.740 -2.823 -3.805 1.00 0.00 C ATOM 767 C LEU A 51 3.537 -2.838 -4.745 1.00 0.00 C ATOM 768 O LEU A 51 2.570 -3.556 -4.473 1.00 0.00 O ATOM 769 CB LEU A 51 4.705 -1.562 -2.922 1.00 0.00 C ATOM 770 CG LEU A 51 5.425 -1.703 -1.570 1.00 0.00 C ATOM 771 CD1 LEU A 51 6.947 -1.689 -1.702 1.00 0.00 C ATOM 772 CD2 LEU A 51 5.040 -0.548 -0.639 1.00 0.00 C ATOM 0 H LEU A 51 6.541 -2.089 -4.585 1.00 0.00 H new ATOM 0 HA LEU A 51 4.711 -3.676 -3.127 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.155 -0.736 -3.473 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.665 -1.293 -2.738 1.00 0.00 H new ATOM 0 HG LEU A 51 5.113 -2.666 -1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.399 -1.792 -0.715 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.265 -2.518 -2.335 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.265 -0.748 -2.150 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.557 -0.661 0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 51 5.326 0.399 -1.097 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.963 -0.560 -0.471 1.00 0.00 H new ATOM 784 N VAL A 52 3.561 -2.057 -5.835 1.00 0.00 N ATOM 785 CA VAL A 52 2.422 -2.067 -6.756 1.00 0.00 C ATOM 786 C VAL A 52 2.285 -3.450 -7.391 1.00 0.00 C ATOM 787 O VAL A 52 1.160 -3.932 -7.487 1.00 0.00 O ATOM 788 CB VAL A 52 2.419 -0.911 -7.772 1.00 0.00 C ATOM 789 CG1 VAL A 52 2.387 0.432 -7.038 1.00 0.00 C ATOM 790 CG2 VAL A 52 3.623 -0.895 -8.709 1.00 0.00 C ATOM 0 H VAL A 52 4.326 -1.434 -6.092 1.00 0.00 H new ATOM 0 HA VAL A 52 1.523 -1.874 -6.170 1.00 0.00 H new ATOM 0 HB VAL A 52 1.528 -1.069 -8.380 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.385 1.244 -7.765 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.487 0.491 -6.426 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.266 0.519 -6.400 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.542 -0.049 -9.392 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.538 -0.802 -8.124 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.651 -1.822 -9.282 1.00 0.00 H new ATOM 800 N GLN A 53 3.388 -4.126 -7.739 1.00 0.00 N ATOM 801 CA GLN A 53 3.340 -5.458 -8.335 1.00 0.00 C ATOM 802 C GLN A 53 2.661 -6.433 -7.370 1.00 0.00 C ATOM 803 O GLN A 53 1.759 -7.169 -7.762 1.00 0.00 O ATOM 804 CB GLN A 53 4.759 -5.964 -8.664 1.00 0.00 C ATOM 805 CG GLN A 53 4.841 -6.626 -10.040 1.00 0.00 C ATOM 806 CD GLN A 53 5.350 -5.660 -11.104 1.00 0.00 C ATOM 807 OE1 GLN A 53 6.500 -5.763 -11.522 1.00 0.00 O ATOM 808 NE2 GLN A 53 4.542 -4.734 -11.581 1.00 0.00 N ATOM 0 H GLN A 53 4.333 -3.762 -7.614 1.00 0.00 H new ATOM 0 HA GLN A 53 2.768 -5.399 -9.261 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.457 -5.128 -8.625 1.00 0.00 H new ATOM 0 HB3 GLN A 53 5.072 -6.678 -7.902 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.502 -7.491 -9.988 1.00 0.00 H new ATOM 0 HG3 GLN A 53 3.856 -6.995 -10.325 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.589 -4.657 -11.227 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.870 -4.094 -12.304 1.00 0.00 H new ATOM 817 N ALA A 54 3.083 -6.414 -6.100 1.00 0.00 N ATOM 818 CA ALA A 54 2.551 -7.265 -5.048 1.00 0.00 C ATOM 819 C ALA A 54 1.051 -7.066 -4.872 1.00 0.00 C ATOM 820 O ALA A 54 0.325 -8.043 -4.690 1.00 0.00 O ATOM 821 CB ALA A 54 3.272 -6.961 -3.739 1.00 0.00 C ATOM 0 H ALA A 54 3.821 -5.789 -5.776 1.00 0.00 H new ATOM 0 HA ALA A 54 2.717 -8.304 -5.332 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.875 -7.598 -2.948 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.338 -7.153 -3.858 1.00 0.00 H new ATOM 0 HB3 ALA A 54 3.119 -5.915 -3.474 1.00 0.00 H new ATOM 827 N VAL A 55 0.598 -5.811 -4.890 1.00 0.00 N ATOM 828 CA VAL A 55 -0.812 -5.471 -4.747 1.00 0.00 C ATOM 829 C VAL A 55 -1.580 -5.863 -6.017 1.00 0.00 C ATOM 830 O VAL A 55 -2.721 -6.316 -5.920 1.00 0.00 O ATOM 831 CB VAL A 55 -0.902 -3.975 -4.380 1.00 0.00 C ATOM 832 CG1 VAL A 55 -2.293 -3.346 -4.476 1.00 0.00 C ATOM 833 CG2 VAL A 55 -0.440 -3.813 -2.921 1.00 0.00 C ATOM 0 H VAL A 55 1.206 -5.000 -5.005 1.00 0.00 H new ATOM 0 HA VAL A 55 -1.289 -6.033 -3.944 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.279 -3.462 -5.113 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.237 -2.294 -4.196 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.660 -3.430 -5.499 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.974 -3.865 -3.802 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -0.494 -2.762 -2.637 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -1.086 -4.400 -2.268 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.588 -4.162 -2.824 1.00 0.00 H new ATOM 843 N GLU A 56 -0.960 -5.759 -7.194 1.00 0.00 N ATOM 844 CA GLU A 56 -1.590 -6.094 -8.460 1.00 0.00 C ATOM 845 C GLU A 56 -1.907 -7.586 -8.482 1.00 0.00 C ATOM 846 O GLU A 56 -3.051 -7.974 -8.726 1.00 0.00 O ATOM 847 CB GLU A 56 -0.673 -5.710 -9.631 1.00 0.00 C ATOM 848 CG GLU A 56 -1.468 -5.569 -10.933 1.00 0.00 C ATOM 849 CD GLU A 56 -2.359 -4.326 -10.968 1.00 0.00 C ATOM 850 OE1 GLU A 56 -2.065 -3.322 -10.277 1.00 0.00 O ATOM 851 OE2 GLU A 56 -3.334 -4.331 -11.757 1.00 0.00 O ATOM 0 H GLU A 56 0.003 -5.436 -7.290 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.518 -5.533 -8.567 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -0.167 -4.771 -9.407 1.00 0.00 H new ATOM 0 HB3 GLU A 56 0.101 -6.468 -9.754 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -0.773 -5.533 -11.772 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.088 -6.455 -11.070 1.00 0.00 H new ATOM 858 N GLU A 57 -0.911 -8.428 -8.186 1.00 0.00 N ATOM 859 CA GLU A 57 -1.099 -9.872 -8.172 1.00 0.00 C ATOM 860 C GLU A 57 -2.020 -10.315 -7.029 1.00 0.00 C ATOM 861 O GLU A 57 -2.484 -11.455 -7.030 1.00 0.00 O ATOM 862 CB GLU A 57 0.238 -10.619 -8.220 1.00 0.00 C ATOM 863 CG GLU A 57 1.111 -10.499 -6.966 1.00 0.00 C ATOM 864 CD GLU A 57 2.433 -11.276 -7.067 1.00 0.00 C ATOM 865 OE1 GLU A 57 2.888 -11.610 -8.185 1.00 0.00 O ATOM 866 OE2 GLU A 57 3.018 -11.596 -5.998 1.00 0.00 O ATOM 0 H GLU A 57 0.035 -8.127 -7.953 1.00 0.00 H new ATOM 0 HA GLU A 57 -1.620 -10.152 -9.088 1.00 0.00 H new ATOM 0 HB2 GLU A 57 0.037 -11.675 -8.401 1.00 0.00 H new ATOM 0 HB3 GLU A 57 0.808 -10.252 -9.074 1.00 0.00 H new ATOM 0 HG2 GLU A 57 1.329 -9.447 -6.784 1.00 0.00 H new ATOM 0 HG3 GLU A 57 0.550 -10.862 -6.105 1.00 0.00 H new ATOM 873 N GLU A 58 -2.267 -9.466 -6.027 1.00 0.00 N ATOM 874 CA GLU A 58 -3.179 -9.781 -4.931 1.00 0.00 C ATOM 875 C GLU A 58 -4.617 -9.495 -5.382 1.00 0.00 C ATOM 876 O GLU A 58 -5.554 -9.884 -4.684 1.00 0.00 O ATOM 877 CB GLU A 58 -2.855 -8.971 -3.665 1.00 0.00 C ATOM 878 CG GLU A 58 -1.806 -9.656 -2.792 1.00 0.00 C ATOM 879 CD GLU A 58 -2.303 -10.982 -2.213 1.00 0.00 C ATOM 880 OE1 GLU A 58 -3.167 -10.977 -1.309 1.00 0.00 O ATOM 881 OE2 GLU A 58 -1.765 -12.036 -2.636 1.00 0.00 O ATOM 0 H GLU A 58 -1.839 -8.543 -5.956 1.00 0.00 H new ATOM 0 HA GLU A 58 -3.063 -10.835 -4.680 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -2.497 -7.982 -3.951 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.767 -8.825 -3.086 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -0.907 -9.835 -3.382 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -1.525 -8.990 -1.977 1.00 0.00 H new ATOM 888 N GLY A 59 -4.809 -8.863 -6.543 1.00 0.00 N ATOM 889 CA GLY A 59 -6.102 -8.522 -7.093 1.00 0.00 C ATOM 890 C GLY A 59 -6.594 -7.221 -6.486 1.00 0.00 C ATOM 891 O GLY A 59 -7.695 -7.184 -5.932 1.00 0.00 O ATOM 0 H GLY A 59 -4.035 -8.569 -7.138 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.032 -8.424 -8.176 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -6.815 -9.321 -6.890 1.00 0.00 H new ATOM 895 N TYR A 60 -5.780 -6.169 -6.537 1.00 0.00 N ATOM 896 CA TYR A 60 -6.074 -4.833 -6.032 1.00 0.00 C ATOM 897 C TYR A 60 -5.500 -3.813 -7.014 1.00 0.00 C ATOM 898 O TYR A 60 -4.901 -4.201 -8.020 1.00 0.00 O ATOM 899 CB TYR A 60 -5.552 -4.677 -4.599 1.00 0.00 C ATOM 900 CG TYR A 60 -6.364 -5.455 -3.585 1.00 0.00 C ATOM 901 CD1 TYR A 60 -7.730 -5.165 -3.423 1.00 0.00 C ATOM 902 CD2 TYR A 60 -5.775 -6.493 -2.838 1.00 0.00 C ATOM 903 CE1 TYR A 60 -8.518 -5.923 -2.545 1.00 0.00 C ATOM 904 CE2 TYR A 60 -6.549 -7.244 -1.934 1.00 0.00 C ATOM 905 CZ TYR A 60 -7.928 -6.966 -1.794 1.00 0.00 C ATOM 906 OH TYR A 60 -8.680 -7.654 -0.896 1.00 0.00 O ATOM 0 H TYR A 60 -4.851 -6.230 -6.953 1.00 0.00 H new ATOM 0 HA TYR A 60 -7.148 -4.661 -5.968 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -4.515 -5.010 -4.558 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -5.559 -3.621 -4.329 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -8.176 -4.353 -3.978 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -4.725 -6.714 -2.959 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -9.572 -5.711 -2.443 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -6.092 -8.029 -1.350 1.00 0.00 H new ATOM 0 HH TYR A 60 -8.128 -8.338 -0.463 1.00 0.00 H new ATOM 916 N LYS A 61 -5.742 -2.519 -6.791 1.00 0.00 N ATOM 917 CA LYS A 61 -5.266 -1.456 -7.673 1.00 0.00 C ATOM 918 C LYS A 61 -4.335 -0.544 -6.904 1.00 0.00 C ATOM 919 O LYS A 61 -4.574 -0.298 -5.719 1.00 0.00 O ATOM 920 CB LYS A 61 -6.487 -0.655 -8.147 1.00 0.00 C ATOM 921 CG LYS A 61 -6.260 0.256 -9.365 1.00 0.00 C ATOM 922 CD LYS A 61 -6.550 -0.440 -10.706 1.00 0.00 C ATOM 923 CE LYS A 61 -7.989 -0.972 -10.853 1.00 0.00 C ATOM 924 NZ LYS A 61 -9.028 0.034 -10.539 1.00 0.00 N ATOM 0 H LYS A 61 -6.276 -2.180 -5.990 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.730 -1.876 -8.524 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.287 -1.356 -8.386 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.838 -0.040 -7.318 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.896 1.137 -9.275 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.228 0.607 -9.361 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -6.352 0.262 -11.516 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.855 -1.271 -10.827 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.134 -1.325 -11.874 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.118 -1.832 -10.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.970 -0.386 -10.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.925 0.342 -9.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -8.920 0.853 -11.170 1.00 0.00 H new ATOM 938 N ALA A 62 -3.338 0.020 -7.575 1.00 0.00 N ATOM 939 CA ALA A 62 -2.395 0.932 -6.965 1.00 0.00 C ATOM 940 C ALA A 62 -1.985 2.005 -7.964 1.00 0.00 C ATOM 941 O ALA A 62 -2.271 1.910 -9.160 1.00 0.00 O ATOM 942 CB ALA A 62 -1.165 0.171 -6.461 1.00 0.00 C ATOM 0 H ALA A 62 -3.165 -0.148 -8.566 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.874 1.413 -6.112 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.465 0.871 -6.005 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.472 -0.568 -5.721 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -0.681 -0.333 -7.298 1.00 0.00 H new ATOM 948 N GLU A 63 -1.332 3.049 -7.473 1.00 0.00 N ATOM 949 CA GLU A 63 -0.819 4.172 -8.243 1.00 0.00 C ATOM 950 C GLU A 63 0.438 4.646 -7.524 1.00 0.00 C ATOM 951 O GLU A 63 0.503 4.606 -6.291 1.00 0.00 O ATOM 952 CB GLU A 63 -1.847 5.320 -8.353 1.00 0.00 C ATOM 953 CG GLU A 63 -2.756 5.243 -9.585 1.00 0.00 C ATOM 954 CD GLU A 63 -1.985 5.198 -10.902 1.00 0.00 C ATOM 955 OE1 GLU A 63 -0.896 5.810 -10.987 1.00 0.00 O ATOM 956 OE2 GLU A 63 -2.480 4.516 -11.828 1.00 0.00 O ATOM 0 H GLU A 63 -1.136 3.140 -6.476 1.00 0.00 H new ATOM 0 HA GLU A 63 -0.607 3.861 -9.266 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -2.469 5.321 -7.458 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -1.312 6.270 -8.371 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -3.385 4.356 -9.509 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -3.422 6.106 -9.591 1.00 0.00 H new ATOM 963 N VAL A 64 1.441 5.060 -8.291 1.00 0.00 N ATOM 964 CA VAL A 64 2.706 5.554 -7.774 1.00 0.00 C ATOM 965 C VAL A 64 2.615 7.075 -7.841 1.00 0.00 C ATOM 966 O VAL A 64 2.020 7.621 -8.777 1.00 0.00 O ATOM 967 CB VAL A 64 3.884 4.962 -8.572 1.00 0.00 C ATOM 968 CG1 VAL A 64 5.211 5.181 -7.832 1.00 0.00 C ATOM 969 CG2 VAL A 64 3.738 3.447 -8.799 1.00 0.00 C ATOM 0 H VAL A 64 1.393 5.060 -9.310 1.00 0.00 H new ATOM 0 HA VAL A 64 2.892 5.248 -6.745 1.00 0.00 H new ATOM 0 HB VAL A 64 3.878 5.478 -9.532 1.00 0.00 H new ATOM 0 HG11 VAL A 64 6.027 4.755 -8.415 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.381 6.249 -7.698 1.00 0.00 H new ATOM 0 HG13 VAL A 64 5.169 4.695 -6.857 1.00 0.00 H new ATOM 0 HG21 VAL A 64 4.594 3.080 -9.366 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.695 2.937 -7.836 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.822 3.249 -9.356 1.00 0.00 H new ATOM 979 N LEU A 65 3.178 7.762 -6.847 1.00 0.00 N ATOM 980 CA LEU A 65 3.151 9.215 -6.755 1.00 0.00 C ATOM 981 C LEU A 65 4.485 9.710 -6.184 1.00 0.00 C ATOM 982 O LEU A 65 4.520 10.510 -5.245 1.00 0.00 O ATOM 983 CB LEU A 65 1.902 9.564 -5.926 1.00 0.00 C ATOM 984 CG LEU A 65 1.526 11.049 -5.827 1.00 0.00 C ATOM 985 CD1 LEU A 65 1.541 11.775 -7.175 1.00 0.00 C ATOM 986 CD2 LEU A 65 0.115 11.131 -5.224 1.00 0.00 C ATOM 0 H LEU A 65 3.672 7.315 -6.074 1.00 0.00 H new ATOM 0 HA LEU A 65 3.064 9.723 -7.716 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.053 9.027 -6.349 1.00 0.00 H new ATOM 0 HB3 LEU A 65 2.049 9.183 -4.915 1.00 0.00 H new ATOM 0 HG LEU A 65 2.272 11.544 -5.206 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.266 12.819 -7.029 1.00 0.00 H new ATOM 0 HD12 LEU A 65 2.540 11.720 -7.607 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.828 11.303 -7.851 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -0.184 12.176 -5.139 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -0.588 10.603 -5.869 1.00 0.00 H new ATOM 0 HD23 LEU A 65 0.115 10.672 -4.235 1.00 0.00 H new ATOM 998 N ALA A 66 5.573 9.245 -6.807 1.00 0.00 N ATOM 999 CA ALA A 66 6.974 9.496 -6.496 1.00 0.00 C ATOM 1000 C ALA A 66 7.301 8.705 -5.242 1.00 0.00 C ATOM 1001 O ALA A 66 7.221 9.255 -4.119 1.00 0.00 O ATOM 1002 CB ALA A 66 7.342 10.982 -6.421 1.00 0.00 C ATOM 0 H ALA A 66 5.481 8.628 -7.614 1.00 0.00 H new ATOM 0 HA ALA A 66 7.603 9.153 -7.318 1.00 0.00 H new ATOM 0 HB1 ALA A 66 8.401 11.083 -6.185 1.00 0.00 H new ATOM 0 HB2 ALA A 66 7.137 11.457 -7.381 1.00 0.00 H new ATOM 0 HB3 ALA A 66 6.750 11.465 -5.644 1.00 0.00 H new TER 1008 ALA A 66