USER MOD reduce.3.24.130724 H: found=0, std=0, add=522, rem=0, adj=15 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 10 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 14 CYS SG : rot -150:sc= 0.022 USER MOD Single : A 1 MET CE :methyl 171:sc= -0.422 (180deg=-0.535) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 179:sc= 0.765 (180deg=0.741) USER MOD Single : A 5 LYS NZ :NH3+ -163:sc= -0.0987 (180deg=-0.431) USER MOD Single : A 9 MET CE :methyl -160:sc= -0.25 (180deg=-0.761) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.411 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 16 MET CE :methyl -161:sc= -0.0977 (180deg=-0.534) USER MOD Single : A 19 THR OG1 : rot 75:sc= 0.984 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 178:sc= 0.78 (180deg=0.778) 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 130:sc= -0.0261 USER MOD Single : A 37 LYS NZ :NH3+ 173:sc= 1.22 (180deg=1.18) USER MOD Single : A 45 THR OG1 : rot -42:sc= 0.0294 USER MOD Single : A 49 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00358) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.501 -3.200 7.651 1.00 0.00 N ATOM 2 CA MET A 1 -9.086 -2.915 7.374 1.00 0.00 C ATOM 3 C MET A 1 -8.546 -3.918 6.375 1.00 0.00 C ATOM 4 O MET A 1 -8.533 -5.114 6.673 1.00 0.00 O ATOM 5 CB MET A 1 -8.232 -2.950 8.654 1.00 0.00 C ATOM 6 CG MET A 1 -8.010 -1.542 9.192 1.00 0.00 C ATOM 7 SD MET A 1 -7.505 -1.444 10.935 1.00 0.00 S ATOM 8 CE MET A 1 -5.841 -2.157 10.861 1.00 0.00 C ATOM 0 H1 MET A 1 -10.866 -2.509 8.337 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.048 -3.134 6.769 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.592 -4.159 8.044 1.00 0.00 H new ATOM 0 HA MET A 1 -9.027 -1.908 6.961 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.726 -3.560 9.410 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.271 -3.420 8.443 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.249 -1.054 8.583 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.931 -0.974 9.066 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.343 -2.019 11.821 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.911 -3.222 10.638 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.267 -1.660 10.079 1.00 0.00 H new ATOM 18 N LEU A 2 -8.107 -3.463 5.199 1.00 0.00 N ATOM 19 CA LEU A 2 -7.557 -4.356 4.181 1.00 0.00 C ATOM 20 C LEU A 2 -6.054 -4.539 4.369 1.00 0.00 C ATOM 21 O LEU A 2 -5.382 -3.613 4.832 1.00 0.00 O ATOM 22 CB LEU A 2 -7.817 -3.797 2.766 1.00 0.00 C ATOM 23 CG LEU A 2 -8.880 -4.595 1.997 1.00 0.00 C ATOM 24 CD1 LEU A 2 -9.209 -3.879 0.685 1.00 0.00 C ATOM 25 CD2 LEU A 2 -8.383 -6.011 1.671 1.00 0.00 C ATOM 0 H LEU A 2 -8.123 -2.479 4.930 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.054 -5.320 4.291 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.135 -2.757 2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.885 -3.803 2.201 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.767 -4.667 2.627 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.964 -4.446 0.140 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.591 -2.881 0.901 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.307 -3.799 0.078 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.157 -6.552 1.126 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.484 -5.949 1.058 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.155 -6.539 2.597 1.00 0.00 H new ATOM 37 N LYS A 3 -5.512 -5.695 3.963 1.00 0.00 N ATOM 38 CA LYS A 3 -4.086 -6.022 4.040 1.00 0.00 C ATOM 39 C LYS A 3 -3.550 -6.186 2.622 1.00 0.00 C ATOM 40 O LYS A 3 -4.160 -6.874 1.797 1.00 0.00 O ATOM 41 CB LYS A 3 -3.807 -7.307 4.842 1.00 0.00 C ATOM 42 CG LYS A 3 -4.051 -7.164 6.354 1.00 0.00 C ATOM 43 CD LYS A 3 -3.172 -8.090 7.216 1.00 0.00 C ATOM 44 CE LYS A 3 -1.730 -7.558 7.245 1.00 0.00 C ATOM 45 NZ LYS A 3 -0.830 -8.305 8.147 1.00 0.00 N ATOM 0 H LYS A 3 -6.071 -6.448 3.561 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.586 -5.207 4.564 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.438 -8.108 4.456 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.772 -7.609 4.678 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.868 -6.130 6.646 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.100 -7.374 6.565 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.570 -8.145 8.229 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.188 -9.102 6.812 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.322 -7.589 6.235 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.746 -6.512 7.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.126 -7.898 8.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.185 -8.241 9.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.796 -9.303 7.856 1.00 0.00 H new ATOM 59 N LEU A 4 -2.388 -5.592 2.365 1.00 0.00 N ATOM 60 CA LEU A 4 -1.690 -5.619 1.090 1.00 0.00 C ATOM 61 C LEU A 4 -0.260 -6.061 1.337 1.00 0.00 C ATOM 62 O LEU A 4 0.397 -5.543 2.245 1.00 0.00 O ATOM 63 CB LEU A 4 -1.632 -4.210 0.469 1.00 0.00 C ATOM 64 CG LEU A 4 -2.675 -3.864 -0.603 1.00 0.00 C ATOM 65 CD1 LEU A 4 -2.429 -2.417 -1.044 1.00 0.00 C ATOM 66 CD2 LEU A 4 -2.558 -4.760 -1.836 1.00 0.00 C ATOM 0 H LEU A 4 -1.888 -5.056 3.074 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.218 -6.296 0.418 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.725 -3.483 1.276 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.643 -4.076 0.031 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.667 -4.008 -0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.156 -2.141 -1.807 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.533 -1.753 -0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.422 -2.327 -1.452 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.317 -4.476 -2.565 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.568 -4.643 -2.278 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.705 -5.800 -1.545 1.00 0.00 H new ATOM 78 N LYS A 5 0.192 -7.014 0.531 1.00 0.00 N ATOM 79 CA LYS A 5 1.529 -7.573 0.532 1.00 0.00 C ATOM 80 C LYS A 5 2.279 -6.721 -0.476 1.00 0.00 C ATOM 81 O LYS A 5 1.866 -6.699 -1.638 1.00 0.00 O ATOM 82 CB LYS A 5 1.456 -9.020 0.026 1.00 0.00 C ATOM 83 CG LYS A 5 2.810 -9.740 0.002 1.00 0.00 C ATOM 84 CD LYS A 5 2.815 -10.882 -1.031 1.00 0.00 C ATOM 85 CE LYS A 5 4.211 -11.464 -1.292 1.00 0.00 C ATOM 86 NZ LYS A 5 5.206 -10.423 -1.635 1.00 0.00 N ATOM 0 H LYS A 5 -0.403 -7.439 -0.180 1.00 0.00 H new ATOM 0 HA LYS A 5 2.000 -7.577 1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.768 -9.581 0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.037 -9.022 -0.980 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.600 -9.027 -0.236 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.030 -10.140 0.992 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.157 -11.678 -0.684 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.402 -10.514 -1.970 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.547 -12.005 -0.407 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.153 -12.188 -2.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.036 -10.868 -2.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.783 -9.744 -2.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.498 -9.924 -0.771 1.00 0.00 H new ATOM 100 N VAL A 6 3.313 -5.992 -0.086 1.00 0.00 N ATOM 101 CA VAL A 6 4.082 -5.164 -1.007 1.00 0.00 C ATOM 102 C VAL A 6 5.472 -5.775 -1.120 1.00 0.00 C ATOM 103 O VAL A 6 5.914 -6.524 -0.245 1.00 0.00 O ATOM 104 CB VAL A 6 4.169 -3.702 -0.505 1.00 0.00 C ATOM 105 CG1 VAL A 6 4.609 -2.734 -1.621 1.00 0.00 C ATOM 106 CG2 VAL A 6 2.849 -3.172 0.071 1.00 0.00 C ATOM 0 H VAL A 6 3.644 -5.956 0.878 1.00 0.00 H new ATOM 0 HA VAL A 6 3.594 -5.136 -1.981 1.00 0.00 H new ATOM 0 HB VAL A 6 4.914 -3.736 0.290 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.657 -1.720 -1.225 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.592 -3.026 -1.989 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.889 -2.771 -2.439 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.984 -2.143 0.403 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.077 -3.207 -0.697 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.547 -3.789 0.917 1.00 0.00 H new ATOM 116 N GLU A 7 6.174 -5.438 -2.189 1.00 0.00 N ATOM 117 CA GLU A 7 7.523 -5.860 -2.470 1.00 0.00 C ATOM 118 C GLU A 7 8.175 -4.644 -3.140 1.00 0.00 C ATOM 119 O GLU A 7 7.498 -3.836 -3.785 1.00 0.00 O ATOM 120 CB GLU A 7 7.529 -7.146 -3.308 1.00 0.00 C ATOM 121 CG GLU A 7 8.948 -7.720 -3.367 1.00 0.00 C ATOM 122 CD GLU A 7 9.059 -9.083 -4.052 1.00 0.00 C ATOM 123 OE1 GLU A 7 8.135 -9.546 -4.757 1.00 0.00 O ATOM 124 OE2 GLU A 7 10.106 -9.746 -3.869 1.00 0.00 O ATOM 0 H GLU A 7 5.793 -4.832 -2.916 1.00 0.00 H new ATOM 0 HA GLU A 7 8.093 -6.139 -1.584 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.849 -7.878 -2.873 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.169 -6.936 -4.315 1.00 0.00 H new ATOM 0 HG2 GLU A 7 9.590 -7.012 -3.891 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.332 -7.807 -2.351 1.00 0.00 H new ATOM 131 N GLY A 8 9.481 -4.474 -2.946 1.00 0.00 N ATOM 132 CA GLY A 8 10.240 -3.367 -3.501 1.00 0.00 C ATOM 133 C GLY A 8 10.448 -2.236 -2.492 1.00 0.00 C ATOM 134 O GLY A 8 11.251 -1.344 -2.771 1.00 0.00 O ATOM 0 H GLY A 8 10.046 -5.115 -2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.210 -3.730 -3.841 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.721 -2.978 -4.377 1.00 0.00 H new ATOM 138 N MET A 9 9.755 -2.210 -1.343 1.00 0.00 N ATOM 139 CA MET A 9 9.963 -1.154 -0.350 1.00 0.00 C ATOM 140 C MET A 9 11.308 -1.455 0.320 1.00 0.00 C ATOM 141 O MET A 9 11.394 -2.399 1.112 1.00 0.00 O ATOM 142 CB MET A 9 8.818 -1.096 0.673 1.00 0.00 C ATOM 143 CG MET A 9 7.473 -0.779 0.010 1.00 0.00 C ATOM 144 SD MET A 9 6.152 -0.268 1.144 1.00 0.00 S ATOM 145 CE MET A 9 6.136 -1.647 2.326 1.00 0.00 C ATOM 0 H MET A 9 9.053 -2.903 -1.083 1.00 0.00 H new ATOM 0 HA MET A 9 9.974 -0.173 -0.824 1.00 0.00 H new ATOM 0 HB2 MET A 9 8.749 -2.050 1.195 1.00 0.00 H new ATOM 0 HB3 MET A 9 9.040 -0.338 1.424 1.00 0.00 H new ATOM 0 HG2 MET A 9 7.626 0.012 -0.724 1.00 0.00 H new ATOM 0 HG3 MET A 9 7.139 -1.661 -0.537 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.181 -1.665 2.852 1.00 0.00 H new ATOM 0 HE2 MET A 9 6.273 -2.587 1.791 1.00 0.00 H new ATOM 0 HE3 MET A 9 6.944 -1.518 3.046 1.00 0.00 H new ATOM 155 N THR A 10 12.335 -0.644 0.055 1.00 0.00 N ATOM 156 CA THR A 10 13.685 -0.836 0.592 1.00 0.00 C ATOM 157 C THR A 10 14.243 0.356 1.384 1.00 0.00 C ATOM 158 O THR A 10 15.324 0.259 1.969 1.00 0.00 O ATOM 159 CB THR A 10 14.599 -1.196 -0.591 1.00 0.00 C ATOM 160 OG1 THR A 10 14.477 -0.245 -1.639 1.00 0.00 O ATOM 161 CG2 THR A 10 14.243 -2.567 -1.176 1.00 0.00 C ATOM 0 H THR A 10 12.252 0.175 -0.547 1.00 0.00 H new ATOM 0 HA THR A 10 13.642 -1.637 1.330 1.00 0.00 H new ATOM 0 HB THR A 10 15.617 -1.206 -0.201 1.00 0.00 H new ATOM 0 HG1 THR A 10 15.069 -0.495 -2.379 1.00 0.00 H new ATOM 0 HG21 THR A 10 14.908 -2.790 -2.010 1.00 0.00 H new ATOM 0 HG22 THR A 10 14.356 -3.331 -0.407 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.211 -2.556 -1.527 1.00 0.00 H new ATOM 169 N CYS A 11 13.539 1.490 1.419 1.00 0.00 N ATOM 170 CA CYS A 11 13.964 2.686 2.128 1.00 0.00 C ATOM 171 C CYS A 11 12.728 3.448 2.590 1.00 0.00 C ATOM 172 O CYS A 11 11.630 3.252 2.066 1.00 0.00 O ATOM 173 CB CYS A 11 14.814 3.537 1.169 1.00 0.00 C ATOM 174 SG CYS A 11 15.490 5.035 1.947 1.00 0.00 S ATOM 0 H CYS A 11 12.642 1.598 0.945 1.00 0.00 H new ATOM 0 HA CYS A 11 14.562 2.436 3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 11 15.636 2.931 0.788 1.00 0.00 H new ATOM 0 HB3 CYS A 11 14.205 3.824 0.312 1.00 0.00 H new ATOM 0 HG CYS A 11 16.195 5.696 1.077 1.00 0.00 H new ATOM 180 N ASN A 12 12.923 4.356 3.545 1.00 0.00 N ATOM 181 CA ASN A 12 11.896 5.213 4.127 1.00 0.00 C ATOM 182 C ASN A 12 11.164 6.016 3.046 1.00 0.00 C ATOM 183 O ASN A 12 9.950 6.200 3.131 1.00 0.00 O ATOM 184 CB ASN A 12 12.577 6.148 5.127 1.00 0.00 C ATOM 185 CG ASN A 12 11.584 7.069 5.809 1.00 0.00 C ATOM 186 OD1 ASN A 12 11.403 8.218 5.410 1.00 0.00 O ATOM 187 ND2 ASN A 12 10.927 6.603 6.854 1.00 0.00 N ATOM 0 H ASN A 12 13.844 4.520 3.951 1.00 0.00 H new ATOM 0 HA ASN A 12 11.146 4.602 4.629 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.099 5.557 5.879 1.00 0.00 H new ATOM 0 HB3 ASN A 12 13.330 6.744 4.611 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.258 7.198 7.343 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.088 5.648 7.173 1.00 0.00 H new ATOM 194 N HIS A 13 11.884 6.472 2.014 1.00 0.00 N ATOM 195 CA HIS A 13 11.285 7.229 0.920 1.00 0.00 C ATOM 196 C HIS A 13 10.298 6.340 0.149 1.00 0.00 C ATOM 197 O HIS A 13 9.229 6.801 -0.252 1.00 0.00 O ATOM 198 CB HIS A 13 12.372 7.784 -0.007 1.00 0.00 C ATOM 199 CG HIS A 13 11.802 8.764 -1.000 1.00 0.00 C ATOM 200 ND1 HIS A 13 11.171 8.450 -2.183 1.00 0.00 N ATOM 201 CD2 HIS A 13 11.719 10.119 -0.835 1.00 0.00 C ATOM 202 CE1 HIS A 13 10.700 9.584 -2.718 1.00 0.00 C ATOM 203 NE2 HIS A 13 11.050 10.633 -1.951 1.00 0.00 N ATOM 0 H HIS A 13 12.889 6.326 1.918 1.00 0.00 H new ATOM 0 HA HIS A 13 10.736 8.076 1.331 1.00 0.00 H new ATOM 0 HB2 HIS A 13 13.144 8.273 0.587 1.00 0.00 H new ATOM 0 HB3 HIS A 13 12.852 6.963 -0.539 1.00 0.00 H new ATOM 0 HD2 HIS A 13 12.099 10.687 0.001 1.00 0.00 H new ATOM 0 HE1 HIS A 13 10.125 9.647 -3.630 1.00 0.00 H new ATOM 0 HE2 HIS A 13 10.863 11.616 -2.146 1.00 0.00 H new ATOM 211 N CYS A 14 10.635 5.058 -0.046 1.00 0.00 N ATOM 212 CA CYS A 14 9.776 4.112 -0.746 1.00 0.00 C ATOM 213 C CYS A 14 8.462 4.006 0.019 1.00 0.00 C ATOM 214 O CYS A 14 7.401 4.083 -0.590 1.00 0.00 O ATOM 215 CB CYS A 14 10.414 2.719 -0.860 1.00 0.00 C ATOM 216 SG CYS A 14 12.144 2.786 -1.401 1.00 0.00 S ATOM 0 H CYS A 14 11.513 4.654 0.280 1.00 0.00 H new ATOM 0 HA CYS A 14 9.617 4.477 -1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.359 2.218 0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 14 9.840 2.117 -1.564 1.00 0.00 H new ATOM 0 HG CYS A 14 12.433 1.707 -2.066 1.00 0.00 H new ATOM 222 N VAL A 15 8.543 3.859 1.347 1.00 0.00 N ATOM 223 CA VAL A 15 7.375 3.746 2.208 1.00 0.00 C ATOM 224 C VAL A 15 6.454 4.939 1.959 1.00 0.00 C ATOM 225 O VAL A 15 5.313 4.744 1.559 1.00 0.00 O ATOM 226 CB VAL A 15 7.780 3.651 3.696 1.00 0.00 C ATOM 227 CG1 VAL A 15 6.585 3.404 4.622 1.00 0.00 C ATOM 228 CG2 VAL A 15 8.783 2.529 3.975 1.00 0.00 C ATOM 0 H VAL A 15 9.429 3.816 1.851 1.00 0.00 H new ATOM 0 HA VAL A 15 6.842 2.826 1.967 1.00 0.00 H new ATOM 0 HB VAL A 15 8.231 4.622 3.901 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.930 3.346 5.654 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.873 4.223 4.523 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.101 2.467 4.349 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.027 2.515 5.037 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.347 1.572 3.690 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.691 2.700 3.396 1.00 0.00 H new ATOM 238 N MET A 16 6.940 6.172 2.152 1.00 0.00 N ATOM 239 CA MET A 16 6.094 7.347 1.965 1.00 0.00 C ATOM 240 C MET A 16 5.507 7.480 0.557 1.00 0.00 C ATOM 241 O MET A 16 4.348 7.895 0.436 1.00 0.00 O ATOM 242 CB MET A 16 6.786 8.625 2.452 1.00 0.00 C ATOM 243 CG MET A 16 7.965 9.091 1.594 1.00 0.00 C ATOM 244 SD MET A 16 8.671 10.697 2.059 1.00 0.00 S ATOM 245 CE MET A 16 7.253 11.784 1.739 1.00 0.00 C ATOM 0 H MET A 16 7.899 6.376 2.433 1.00 0.00 H new ATOM 0 HA MET A 16 5.223 7.191 2.602 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.048 9.426 2.494 1.00 0.00 H new ATOM 0 HB3 MET A 16 7.139 8.463 3.470 1.00 0.00 H new ATOM 0 HG2 MET A 16 8.751 8.338 1.645 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.640 9.142 0.555 1.00 0.00 H new ATOM 0 HE1 MET A 16 7.598 12.814 1.645 1.00 0.00 H new ATOM 0 HE2 MET A 16 6.763 11.480 0.814 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.546 11.712 2.565 1.00 0.00 H new ATOM 255 N ALA A 17 6.266 7.129 -0.487 1.00 0.00 N ATOM 256 CA ALA A 17 5.788 7.213 -1.860 1.00 0.00 C ATOM 257 C ALA A 17 4.604 6.267 -2.048 1.00 0.00 C ATOM 258 O ALA A 17 3.556 6.694 -2.542 1.00 0.00 O ATOM 259 CB ALA A 17 6.909 6.874 -2.847 1.00 0.00 C ATOM 0 H ALA A 17 7.221 6.782 -0.399 1.00 0.00 H new ATOM 0 HA ALA A 17 5.464 8.235 -2.059 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.529 6.943 -3.866 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.732 7.577 -2.718 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.264 5.861 -2.660 1.00 0.00 H new ATOM 265 N VAL A 18 4.764 5.003 -1.642 1.00 0.00 N ATOM 266 CA VAL A 18 3.727 3.991 -1.763 1.00 0.00 C ATOM 267 C VAL A 18 2.524 4.398 -0.902 1.00 0.00 C ATOM 268 O VAL A 18 1.394 4.366 -1.384 1.00 0.00 O ATOM 269 CB VAL A 18 4.303 2.589 -1.465 1.00 0.00 C ATOM 270 CG1 VAL A 18 3.253 1.480 -1.621 1.00 0.00 C ATOM 271 CG2 VAL A 18 5.463 2.211 -2.408 1.00 0.00 C ATOM 0 H VAL A 18 5.625 4.658 -1.218 1.00 0.00 H new ATOM 0 HA VAL A 18 3.358 3.925 -2.786 1.00 0.00 H new ATOM 0 HB VAL A 18 4.650 2.657 -0.434 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.708 0.514 -1.401 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.429 1.659 -0.930 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.875 1.478 -2.643 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.829 1.216 -2.154 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.110 2.215 -3.439 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.271 2.934 -2.299 1.00 0.00 H new ATOM 281 N THR A 19 2.732 4.867 0.333 1.00 0.00 N ATOM 282 CA THR A 19 1.659 5.303 1.223 1.00 0.00 C ATOM 283 C THR A 19 0.780 6.321 0.505 1.00 0.00 C ATOM 284 O THR A 19 -0.419 6.102 0.332 1.00 0.00 O ATOM 285 CB THR A 19 2.243 5.938 2.498 1.00 0.00 C ATOM 286 OG1 THR A 19 3.020 4.989 3.179 1.00 0.00 O ATOM 287 CG2 THR A 19 1.185 6.449 3.481 1.00 0.00 C ATOM 0 H THR A 19 3.661 4.954 0.744 1.00 0.00 H new ATOM 0 HA THR A 19 1.062 4.435 1.503 1.00 0.00 H new ATOM 0 HB THR A 19 2.828 6.793 2.160 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.872 4.867 2.711 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.677 6.882 4.352 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.573 7.209 2.995 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.551 5.620 3.796 1.00 0.00 H new ATOM 295 N LYS A 20 1.354 7.441 0.055 1.00 0.00 N ATOM 296 CA LYS A 20 0.558 8.462 -0.607 1.00 0.00 C ATOM 297 C LYS A 20 -0.111 7.952 -1.889 1.00 0.00 C ATOM 298 O LYS A 20 -1.241 8.358 -2.193 1.00 0.00 O ATOM 299 CB LYS A 20 1.432 9.704 -0.853 1.00 0.00 C ATOM 300 CG LYS A 20 0.488 10.829 -1.264 1.00 0.00 C ATOM 301 CD LYS A 20 1.092 12.204 -1.511 1.00 0.00 C ATOM 302 CE LYS A 20 -0.082 13.039 -2.030 1.00 0.00 C ATOM 303 NZ LYS A 20 0.288 14.416 -2.385 1.00 0.00 N ATOM 0 H LYS A 20 2.348 7.656 0.137 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.267 8.738 0.050 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.985 9.972 0.047 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.168 9.511 -1.634 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.026 10.520 -2.174 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.271 10.930 -0.488 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.509 12.627 -0.597 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.902 12.159 -2.239 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.507 12.548 -2.906 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.862 13.066 -1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.552 14.924 -2.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.667 14.901 -1.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.011 14.399 -3.132 1.00 0.00 H new ATOM 317 N ALA A 21 0.570 7.097 -2.649 1.00 0.00 N ATOM 318 CA ALA A 21 0.058 6.517 -3.877 1.00 0.00 C ATOM 319 C ALA A 21 -1.143 5.621 -3.568 1.00 0.00 C ATOM 320 O ALA A 21 -2.008 5.475 -4.419 1.00 0.00 O ATOM 321 CB ALA A 21 1.166 5.777 -4.613 1.00 0.00 C ATOM 0 H ALA A 21 1.513 6.785 -2.418 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.290 7.308 -4.541 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.768 5.347 -5.532 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.969 6.473 -4.856 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.555 4.981 -3.979 1.00 0.00 H new ATOM 327 N LEU A 22 -1.260 5.064 -2.359 1.00 0.00 N ATOM 328 CA LEU A 22 -2.406 4.243 -1.980 1.00 0.00 C ATOM 329 C LEU A 22 -3.532 5.207 -1.589 1.00 0.00 C ATOM 330 O LEU A 22 -4.666 5.080 -2.045 1.00 0.00 O ATOM 331 CB LEU A 22 -2.069 3.322 -0.790 1.00 0.00 C ATOM 332 CG LEU A 22 -1.319 2.037 -1.178 1.00 0.00 C ATOM 333 CD1 LEU A 22 -0.808 1.306 0.067 1.00 0.00 C ATOM 334 CD2 LEU A 22 -2.250 1.092 -1.941 1.00 0.00 C ATOM 0 H LEU A 22 -0.564 5.171 -1.621 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.697 3.600 -2.811 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.465 3.879 -0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.995 3.050 -0.283 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.475 2.324 -1.805 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.281 0.400 -0.233 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.128 1.956 0.617 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.651 1.040 0.705 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.708 0.186 -2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.101 0.832 -1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.606 1.584 -2.846 1.00 0.00 H new ATOM 346 N LYS A 23 -3.211 6.225 -0.778 1.00 0.00 N ATOM 347 CA LYS A 23 -4.153 7.240 -0.281 1.00 0.00 C ATOM 348 C LYS A 23 -4.904 7.995 -1.376 1.00 0.00 C ATOM 349 O LYS A 23 -5.970 8.542 -1.093 1.00 0.00 O ATOM 350 CB LYS A 23 -3.443 8.266 0.627 1.00 0.00 C ATOM 351 CG LYS A 23 -2.589 7.702 1.773 1.00 0.00 C ATOM 352 CD LYS A 23 -3.163 7.725 3.182 1.00 0.00 C ATOM 353 CE LYS A 23 -3.325 9.103 3.824 1.00 0.00 C ATOM 354 NZ LYS A 23 -4.726 9.562 3.850 1.00 0.00 N ATOM 0 H LYS A 23 -2.260 6.370 -0.439 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.891 6.671 0.284 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.803 8.888 0.001 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.201 8.920 1.058 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.348 6.667 1.529 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.649 8.253 1.789 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.139 7.240 3.162 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.520 7.122 3.823 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.939 9.071 4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.721 9.827 3.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.780 10.485 4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.080 9.653 2.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.308 8.872 4.366 1.00 0.00 H new ATOM 368 N LYS A 24 -4.377 8.082 -2.605 1.00 0.00 N ATOM 369 CA LYS A 24 -5.085 8.792 -3.679 1.00 0.00 C ATOM 370 C LYS A 24 -6.400 8.089 -4.029 1.00 0.00 C ATOM 371 O LYS A 24 -7.294 8.740 -4.571 1.00 0.00 O ATOM 372 CB LYS A 24 -4.199 8.942 -4.937 1.00 0.00 C ATOM 373 CG LYS A 24 -3.994 7.606 -5.666 1.00 0.00 C ATOM 374 CD LYS A 24 -2.955 7.618 -6.798 1.00 0.00 C ATOM 375 CE LYS A 24 -2.927 6.212 -7.420 1.00 0.00 C ATOM 376 NZ LYS A 24 -2.126 6.136 -8.661 1.00 0.00 N ATOM 0 H LYS A 24 -3.481 7.678 -2.877 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.317 9.791 -3.311 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.657 9.659 -5.618 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.230 9.350 -4.650 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.698 6.855 -4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.951 7.288 -6.079 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.216 8.364 -7.549 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.971 7.885 -6.412 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.523 5.508 -6.692 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.948 5.897 -7.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.148 5.164 -9.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.523 6.784 -9.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.143 6.407 -8.457 1.00 0.00 H new ATOM 390 N VAL A 25 -6.528 6.791 -3.761 1.00 0.00 N ATOM 391 CA VAL A 25 -7.725 6.025 -4.070 1.00 0.00 C ATOM 392 C VAL A 25 -8.938 6.592 -3.318 1.00 0.00 C ATOM 393 O VAL A 25 -8.858 6.786 -2.103 1.00 0.00 O ATOM 394 CB VAL A 25 -7.438 4.542 -3.786 1.00 0.00 C ATOM 395 CG1 VAL A 25 -8.682 3.669 -3.928 1.00 0.00 C ATOM 396 CG2 VAL A 25 -6.350 3.992 -4.720 1.00 0.00 C ATOM 0 H VAL A 25 -5.793 6.239 -3.318 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.987 6.107 -5.125 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.096 4.501 -2.752 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.424 2.631 -3.717 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.444 4.004 -3.224 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.067 3.747 -4.945 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.172 2.941 -4.492 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.677 4.088 -5.755 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.428 4.556 -4.576 1.00 0.00 H new ATOM 406 N PRO A 26 -10.051 6.894 -4.018 1.00 0.00 N ATOM 407 CA PRO A 26 -11.249 7.421 -3.392 1.00 0.00 C ATOM 408 C PRO A 26 -11.853 6.311 -2.533 1.00 0.00 C ATOM 409 O PRO A 26 -12.333 5.293 -3.042 1.00 0.00 O ATOM 410 CB PRO A 26 -12.162 7.878 -4.529 1.00 0.00 C ATOM 411 CG PRO A 26 -11.767 6.969 -5.687 1.00 0.00 C ATOM 412 CD PRO A 26 -10.280 6.721 -5.448 1.00 0.00 C ATOM 0 HA PRO A 26 -11.070 8.270 -2.733 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -13.215 7.764 -4.270 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.006 8.929 -4.772 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -12.336 6.039 -5.681 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -11.945 7.445 -6.651 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.999 5.717 -5.766 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.674 7.420 -6.024 1.00 0.00 H new ATOM 420 N GLY A 27 -11.780 6.510 -1.225 1.00 0.00 N ATOM 421 CA GLY A 27 -12.271 5.608 -0.194 1.00 0.00 C ATOM 422 C GLY A 27 -11.181 5.298 0.827 1.00 0.00 C ATOM 423 O GLY A 27 -11.460 4.664 1.848 1.00 0.00 O ATOM 0 H GLY A 27 -11.354 7.350 -0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.128 6.057 0.309 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.619 4.682 -0.652 1.00 0.00 H new ATOM 427 N VAL A 28 -9.930 5.690 0.561 1.00 0.00 N ATOM 428 CA VAL A 28 -8.815 5.467 1.461 1.00 0.00 C ATOM 429 C VAL A 28 -8.697 6.628 2.432 1.00 0.00 C ATOM 430 O VAL A 28 -8.188 7.700 2.101 1.00 0.00 O ATOM 431 CB VAL A 28 -7.500 5.238 0.703 1.00 0.00 C ATOM 432 CG1 VAL A 28 -6.340 5.045 1.694 1.00 0.00 C ATOM 433 CG2 VAL A 28 -7.630 3.980 -0.151 1.00 0.00 C ATOM 0 H VAL A 28 -9.670 6.176 -0.297 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.011 4.555 2.024 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.297 6.106 0.076 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -5.414 4.884 1.143 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.242 5.934 2.317 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -6.542 4.180 2.326 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.700 3.810 -0.693 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -7.837 3.124 0.491 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -8.446 4.106 -0.862 1.00 0.00 H new ATOM 443 N GLU A 29 -9.140 6.356 3.652 1.00 0.00 N ATOM 444 CA GLU A 29 -9.105 7.274 4.765 1.00 0.00 C ATOM 445 C GLU A 29 -7.639 7.459 5.143 1.00 0.00 C ATOM 446 O GLU A 29 -7.068 8.540 4.979 1.00 0.00 O ATOM 447 CB GLU A 29 -9.951 6.685 5.903 1.00 0.00 C ATOM 448 CG GLU A 29 -11.447 6.892 5.631 1.00 0.00 C ATOM 449 CD GLU A 29 -11.943 8.282 6.045 1.00 0.00 C ATOM 450 OE1 GLU A 29 -11.145 9.253 6.025 1.00 0.00 O ATOM 451 OE2 GLU A 29 -13.137 8.398 6.408 1.00 0.00 O ATOM 0 H GLU A 29 -9.548 5.453 3.895 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.525 8.252 4.528 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.739 5.621 6.007 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.679 7.158 6.847 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.642 6.744 4.569 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.017 6.134 6.168 1.00 0.00 H new ATOM 458 N LYS A 30 -6.997 6.388 5.604 1.00 0.00 N ATOM 459 CA LYS A 30 -5.602 6.381 6.005 1.00 0.00 C ATOM 460 C LYS A 30 -5.022 5.012 5.671 1.00 0.00 C ATOM 461 O LYS A 30 -5.754 4.099 5.264 1.00 0.00 O ATOM 462 CB LYS A 30 -5.501 6.722 7.507 1.00 0.00 C ATOM 463 CG LYS A 30 -4.216 7.493 7.853 1.00 0.00 C ATOM 464 CD LYS A 30 -4.134 7.736 9.363 1.00 0.00 C ATOM 465 CE LYS A 30 -2.888 8.552 9.741 1.00 0.00 C ATOM 466 NZ LYS A 30 -2.328 8.135 11.045 1.00 0.00 N ATOM 0 H LYS A 30 -7.449 5.480 5.710 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.025 7.135 5.470 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.367 7.316 7.800 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.535 5.800 8.088 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.344 6.929 7.520 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.201 8.445 7.323 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.028 8.263 9.696 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.114 6.779 9.885 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.130 8.436 8.967 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.145 9.611 9.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.489 8.710 11.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.042 8.270 11.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.058 7.132 11.002 1.00 0.00 H new ATOM 480 N VAL A 31 -3.699 4.931 5.725 1.00 0.00 N ATOM 481 CA VAL A 31 -2.923 3.736 5.471 1.00 0.00 C ATOM 482 C VAL A 31 -1.810 3.765 6.518 1.00 0.00 C ATOM 483 O VAL A 31 -1.435 4.830 7.025 1.00 0.00 O ATOM 484 CB VAL A 31 -2.343 3.703 4.034 1.00 0.00 C ATOM 485 CG1 VAL A 31 -1.733 2.361 3.613 1.00 0.00 C ATOM 486 CG2 VAL A 31 -3.375 4.056 2.954 1.00 0.00 C ATOM 0 H VAL A 31 -3.117 5.735 5.958 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.539 2.840 5.543 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.559 4.458 4.096 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.355 2.437 2.594 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.914 2.106 4.286 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.496 1.584 3.660 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.903 4.014 1.972 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.199 3.343 2.991 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.757 5.062 3.130 1.00 0.00 H new ATOM 496 N GLU A 32 -1.263 2.603 6.826 1.00 0.00 N ATOM 497 CA GLU A 32 -0.182 2.394 7.760 1.00 0.00 C ATOM 498 C GLU A 32 0.709 1.399 7.024 1.00 0.00 C ATOM 499 O GLU A 32 0.279 0.280 6.743 1.00 0.00 O ATOM 500 CB GLU A 32 -0.741 1.903 9.098 1.00 0.00 C ATOM 501 CG GLU A 32 0.239 2.222 10.227 1.00 0.00 C ATOM 502 CD GLU A 32 -0.238 1.737 11.591 1.00 0.00 C ATOM 503 OE1 GLU A 32 -1.460 1.579 11.799 1.00 0.00 O ATOM 504 OE2 GLU A 32 0.612 1.528 12.481 1.00 0.00 O ATOM 0 H GLU A 32 -1.583 1.732 6.404 1.00 0.00 H new ATOM 0 HA GLU A 32 0.386 3.283 8.034 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.702 2.378 9.295 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.919 0.829 9.054 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.203 1.765 10.003 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.399 3.299 10.267 1.00 0.00 H new ATOM 511 N VAL A 33 1.892 1.836 6.598 1.00 0.00 N ATOM 512 CA VAL A 33 2.841 1.023 5.848 1.00 0.00 C ATOM 513 C VAL A 33 4.079 0.789 6.704 1.00 0.00 C ATOM 514 O VAL A 33 4.610 1.739 7.290 1.00 0.00 O ATOM 515 CB VAL A 33 3.169 1.729 4.518 1.00 0.00 C ATOM 516 CG1 VAL A 33 4.053 0.839 3.644 1.00 0.00 C ATOM 517 CG2 VAL A 33 1.897 2.088 3.729 1.00 0.00 C ATOM 0 H VAL A 33 2.223 2.786 6.769 1.00 0.00 H new ATOM 0 HA VAL A 33 2.418 0.048 5.607 1.00 0.00 H new ATOM 0 HB VAL A 33 3.695 2.650 4.770 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.275 1.353 2.709 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.983 0.623 4.169 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.532 -0.094 3.430 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.174 2.584 2.799 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.340 1.179 3.504 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.275 2.756 4.325 1.00 0.00 H new ATOM 527 N SER A 34 4.541 -0.460 6.744 1.00 0.00 N ATOM 528 CA SER A 34 5.695 -0.892 7.511 1.00 0.00 C ATOM 529 C SER A 34 6.799 -1.355 6.567 1.00 0.00 C ATOM 530 O SER A 34 6.578 -2.223 5.719 1.00 0.00 O ATOM 531 CB SER A 34 5.235 -2.009 8.446 1.00 0.00 C ATOM 532 OG SER A 34 6.310 -2.556 9.177 1.00 0.00 O ATOM 0 H SER A 34 4.103 -1.220 6.224 1.00 0.00 H new ATOM 0 HA SER A 34 6.107 -0.076 8.104 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.487 -1.620 9.136 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.754 -2.795 7.864 1.00 0.00 H new ATOM 0 HG SER A 34 6.079 -2.582 10.129 1.00 0.00 H new ATOM 538 N LEU A 35 7.994 -0.780 6.718 1.00 0.00 N ATOM 539 CA LEU A 35 9.156 -1.118 5.909 1.00 0.00 C ATOM 540 C LEU A 35 9.637 -2.534 6.220 1.00 0.00 C ATOM 541 O LEU A 35 10.069 -3.236 5.309 1.00 0.00 O ATOM 542 CB LEU A 35 10.273 -0.093 6.168 1.00 0.00 C ATOM 543 CG LEU A 35 11.514 -0.206 5.257 1.00 0.00 C ATOM 544 CD1 LEU A 35 11.208 -0.360 3.761 1.00 0.00 C ATOM 545 CD2 LEU A 35 12.348 1.072 5.427 1.00 0.00 C ATOM 0 H LEU A 35 8.179 -0.059 7.415 1.00 0.00 H new ATOM 0 HA LEU A 35 8.880 -1.086 4.855 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.855 0.907 6.058 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.596 -0.191 7.204 1.00 0.00 H new ATOM 0 HG LEU A 35 12.033 -1.114 5.566 1.00 0.00 H new ATOM 0 HD11 LEU A 35 12.142 -0.431 3.204 1.00 0.00 H new ATOM 0 HD12 LEU A 35 10.620 -1.264 3.601 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.644 0.506 3.414 1.00 0.00 H new ATOM 0 HD21 LEU A 35 13.232 1.016 4.792 1.00 0.00 H new ATOM 0 HD22 LEU A 35 11.750 1.937 5.141 1.00 0.00 H new ATOM 0 HD23 LEU A 35 12.654 1.171 6.468 1.00 0.00 H new ATOM 557 N GLU A 36 9.579 -2.949 7.489 1.00 0.00 N ATOM 558 CA GLU A 36 10.009 -4.279 7.912 1.00 0.00 C ATOM 559 C GLU A 36 9.007 -5.334 7.441 1.00 0.00 C ATOM 560 O GLU A 36 9.408 -6.290 6.772 1.00 0.00 O ATOM 561 CB GLU A 36 10.266 -4.352 9.431 1.00 0.00 C ATOM 562 CG GLU A 36 9.208 -3.664 10.297 1.00 0.00 C ATOM 563 CD GLU A 36 9.339 -4.001 11.779 1.00 0.00 C ATOM 564 OE1 GLU A 36 10.175 -3.348 12.447 1.00 0.00 O ATOM 565 OE2 GLU A 36 8.585 -4.874 12.273 1.00 0.00 O ATOM 0 H GLU A 36 9.231 -2.368 8.252 1.00 0.00 H new ATOM 0 HA GLU A 36 10.967 -4.491 7.438 1.00 0.00 H new ATOM 0 HB2 GLU A 36 10.329 -5.400 9.724 1.00 0.00 H new ATOM 0 HB3 GLU A 36 11.236 -3.903 9.643 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.286 -2.585 10.167 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.217 -3.956 9.950 1.00 0.00 H new ATOM 572 N LYS A 37 7.711 -5.197 7.764 1.00 0.00 N ATOM 573 CA LYS A 37 6.720 -6.186 7.326 1.00 0.00 C ATOM 574 C LYS A 37 6.575 -6.172 5.810 1.00 0.00 C ATOM 575 O LYS A 37 6.271 -7.215 5.237 1.00 0.00 O ATOM 576 CB LYS A 37 5.315 -5.963 7.926 1.00 0.00 C ATOM 577 CG LYS A 37 5.120 -6.456 9.366 1.00 0.00 C ATOM 578 CD LYS A 37 5.528 -5.419 10.409 1.00 0.00 C ATOM 579 CE LYS A 37 5.403 -5.934 11.841 1.00 0.00 C ATOM 580 NZ LYS A 37 6.555 -6.757 12.257 1.00 0.00 N ATOM 0 H LYS A 37 7.333 -4.427 8.316 1.00 0.00 H new ATOM 0 HA LYS A 37 7.101 -7.143 7.682 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.091 -4.897 7.893 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.585 -6.462 7.289 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.073 -6.722 9.515 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.704 -7.364 9.516 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.559 -5.114 10.227 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.907 -4.531 10.292 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.304 -5.087 12.519 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.490 -6.523 11.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.475 -6.980 13.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.567 -7.640 11.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.436 -6.232 12.087 1.00 0.00 H new ATOM 594 N GLY A 38 6.826 -5.033 5.161 1.00 0.00 N ATOM 595 CA GLY A 38 6.669 -4.926 3.726 1.00 0.00 C ATOM 596 C GLY A 38 5.175 -5.010 3.407 1.00 0.00 C ATOM 597 O GLY A 38 4.804 -5.489 2.341 1.00 0.00 O ATOM 0 H GLY A 38 7.139 -4.175 5.616 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.083 -3.984 3.366 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.212 -5.726 3.222 1.00 0.00 H new ATOM 601 N GLU A 39 4.311 -4.620 4.349 1.00 0.00 N ATOM 602 CA GLU A 39 2.863 -4.653 4.217 1.00 0.00 C ATOM 603 C GLU A 39 2.301 -3.249 4.385 1.00 0.00 C ATOM 604 O GLU A 39 2.965 -2.350 4.915 1.00 0.00 O ATOM 605 CB GLU A 39 2.238 -5.560 5.297 1.00 0.00 C ATOM 606 CG GLU A 39 2.453 -7.059 5.077 1.00 0.00 C ATOM 607 CD GLU A 39 1.594 -7.868 6.052 1.00 0.00 C ATOM 608 OE1 GLU A 39 1.832 -7.854 7.287 1.00 0.00 O ATOM 609 OE2 GLU A 39 0.619 -8.525 5.629 1.00 0.00 O ATOM 0 H GLU A 39 4.618 -4.261 5.253 1.00 0.00 H new ATOM 0 HA GLU A 39 2.621 -5.045 3.229 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.653 -5.286 6.267 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.167 -5.363 5.342 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.197 -7.323 4.051 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.505 -7.307 5.217 1.00 0.00 H new ATOM 616 N ALA A 40 1.044 -3.101 3.971 1.00 0.00 N ATOM 617 CA ALA A 40 0.268 -1.884 4.031 1.00 0.00 C ATOM 618 C ALA A 40 -1.119 -2.232 4.547 1.00 0.00 C ATOM 619 O ALA A 40 -1.767 -3.151 4.031 1.00 0.00 O ATOM 620 CB ALA A 40 0.182 -1.266 2.640 1.00 0.00 C ATOM 0 H ALA A 40 0.519 -3.875 3.564 1.00 0.00 H new ATOM 0 HA ALA A 40 0.737 -1.161 4.698 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.404 -0.348 2.685 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.185 -1.039 2.280 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.298 -1.969 1.959 1.00 0.00 H new ATOM 626 N LEU A 41 -1.566 -1.522 5.575 1.00 0.00 N ATOM 627 CA LEU A 41 -2.867 -1.684 6.193 1.00 0.00 C ATOM 628 C LEU A 41 -3.649 -0.464 5.777 1.00 0.00 C ATOM 629 O LEU A 41 -3.109 0.638 5.842 1.00 0.00 O ATOM 630 CB LEU A 41 -2.754 -1.702 7.722 1.00 0.00 C ATOM 631 CG LEU A 41 -2.745 -3.098 8.347 1.00 0.00 C ATOM 632 CD1 LEU A 41 -4.084 -3.812 8.134 1.00 0.00 C ATOM 633 CD2 LEU A 41 -1.574 -3.955 7.858 1.00 0.00 C ATOM 0 H LEU A 41 -1.007 -0.791 6.015 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.333 -2.621 5.889 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.840 -1.184 8.011 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.587 -1.137 8.141 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.603 -2.958 9.419 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.045 -4.801 8.590 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.883 -3.231 8.595 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.277 -3.912 7.066 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.617 -4.935 8.333 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.637 -4.074 6.776 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.634 -3.467 8.116 1.00 0.00 H new ATOM 645 N VAL A 42 -4.902 -0.641 5.383 1.00 0.00 N ATOM 646 CA VAL A 42 -5.752 0.449 4.948 1.00 0.00 C ATOM 647 C VAL A 42 -6.977 0.464 5.853 1.00 0.00 C ATOM 648 O VAL A 42 -7.650 -0.556 5.994 1.00 0.00 O ATOM 649 CB VAL A 42 -6.102 0.242 3.460 1.00 0.00 C ATOM 650 CG1 VAL A 42 -7.037 1.351 2.974 1.00 0.00 C ATOM 651 CG2 VAL A 42 -4.865 0.243 2.544 1.00 0.00 C ATOM 0 H VAL A 42 -5.357 -1.553 5.357 1.00 0.00 H new ATOM 0 HA VAL A 42 -5.260 1.419 5.026 1.00 0.00 H new ATOM 0 HB VAL A 42 -6.579 -0.736 3.401 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -7.275 1.191 1.922 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -7.956 1.335 3.560 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -6.547 2.318 3.092 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.177 0.093 1.511 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.348 1.199 2.632 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.192 -0.562 2.840 1.00 0.00 H new ATOM 661 N GLU A 43 -7.260 1.609 6.475 1.00 0.00 N ATOM 662 CA GLU A 43 -8.412 1.786 7.356 1.00 0.00 C ATOM 663 C GLU A 43 -9.654 2.217 6.567 1.00 0.00 C ATOM 664 O GLU A 43 -10.753 2.238 7.118 1.00 0.00 O ATOM 665 CB GLU A 43 -8.055 2.805 8.450 1.00 0.00 C ATOM 666 CG GLU A 43 -7.433 2.065 9.638 1.00 0.00 C ATOM 667 CD GLU A 43 -6.787 2.997 10.661 1.00 0.00 C ATOM 668 OE1 GLU A 43 -5.604 3.361 10.460 1.00 0.00 O ATOM 669 OE2 GLU A 43 -7.390 3.245 11.734 1.00 0.00 O ATOM 0 H GLU A 43 -6.688 2.448 6.379 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.656 0.833 7.826 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.357 3.546 8.061 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.947 3.344 8.768 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.204 1.473 10.132 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.682 1.366 9.269 1.00 0.00 H new ATOM 676 N GLY A 44 -9.499 2.558 5.287 1.00 0.00 N ATOM 677 CA GLY A 44 -10.571 2.991 4.406 1.00 0.00 C ATOM 678 C GLY A 44 -11.567 1.888 4.043 1.00 0.00 C ATOM 679 O GLY A 44 -11.616 0.809 4.646 1.00 0.00 O ATOM 0 H GLY A 44 -8.590 2.538 4.824 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.110 3.810 4.883 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.135 3.388 3.489 1.00 0.00 H new ATOM 683 N THR A 45 -12.369 2.183 3.027 1.00 0.00 N ATOM 684 CA THR A 45 -13.401 1.315 2.476 1.00 0.00 C ATOM 685 C THR A 45 -13.195 1.095 0.969 1.00 0.00 C ATOM 686 O THR A 45 -14.087 0.566 0.302 1.00 0.00 O ATOM 687 CB THR A 45 -14.765 1.904 2.877 1.00 0.00 C ATOM 688 OG1 THR A 45 -15.813 0.957 2.768 1.00 0.00 O ATOM 689 CG2 THR A 45 -15.136 3.162 2.097 1.00 0.00 C ATOM 0 H THR A 45 -12.314 3.078 2.542 1.00 0.00 H new ATOM 0 HA THR A 45 -13.348 0.307 2.888 1.00 0.00 H new ATOM 0 HB THR A 45 -14.646 2.184 3.924 1.00 0.00 H new ATOM 0 HG1 THR A 45 -15.703 0.441 1.942 1.00 0.00 H new ATOM 0 HG21 THR A 45 -16.109 3.523 2.431 1.00 0.00 H new ATOM 0 HG22 THR A 45 -14.384 3.932 2.270 1.00 0.00 H new ATOM 0 HG23 THR A 45 -15.180 2.930 1.033 1.00 0.00 H new ATOM 697 N ALA A 46 -12.061 1.552 0.425 1.00 0.00 N ATOM 698 CA ALA A 46 -11.708 1.402 -0.972 1.00 0.00 C ATOM 699 C ALA A 46 -11.585 -0.087 -1.319 1.00 0.00 C ATOM 700 O ALA A 46 -11.366 -0.933 -0.440 1.00 0.00 O ATOM 701 CB ALA A 46 -10.393 2.118 -1.261 1.00 0.00 C ATOM 0 H ALA A 46 -11.353 2.047 0.967 1.00 0.00 H new ATOM 0 HA ALA A 46 -12.491 1.847 -1.586 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -10.137 1.999 -2.314 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -10.498 3.178 -1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -9.602 1.690 -0.645 1.00 0.00 H new ATOM 707 N ASP A 47 -11.705 -0.382 -2.610 1.00 0.00 N ATOM 708 CA ASP A 47 -11.638 -1.717 -3.182 1.00 0.00 C ATOM 709 C ASP A 47 -10.204 -2.225 -3.155 1.00 0.00 C ATOM 710 O ASP A 47 -9.267 -1.441 -3.336 1.00 0.00 O ATOM 711 CB ASP A 47 -12.116 -1.700 -4.644 1.00 0.00 C ATOM 712 CG ASP A 47 -13.616 -1.936 -4.756 1.00 0.00 C ATOM 713 OD1 ASP A 47 -14.400 -1.162 -4.149 1.00 0.00 O ATOM 714 OD2 ASP A 47 -14.027 -2.886 -5.452 1.00 0.00 O ATOM 0 H ASP A 47 -11.859 0.338 -3.316 1.00 0.00 H new ATOM 0 HA ASP A 47 -12.280 -2.370 -2.591 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -11.865 -0.741 -5.096 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -11.585 -2.467 -5.208 1.00 0.00 H new ATOM 719 N PRO A 48 -10.001 -3.545 -3.021 1.00 0.00 N ATOM 720 CA PRO A 48 -8.659 -4.102 -2.994 1.00 0.00 C ATOM 721 C PRO A 48 -7.963 -3.956 -4.345 1.00 0.00 C ATOM 722 O PRO A 48 -6.743 -3.832 -4.403 1.00 0.00 O ATOM 723 CB PRO A 48 -8.839 -5.574 -2.624 1.00 0.00 C ATOM 724 CG PRO A 48 -10.259 -5.895 -3.084 1.00 0.00 C ATOM 725 CD PRO A 48 -10.998 -4.586 -2.820 1.00 0.00 C ATOM 0 HA PRO A 48 -8.026 -3.578 -2.278 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -8.104 -6.205 -3.124 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -8.720 -5.734 -1.552 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -10.291 -6.173 -4.137 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -10.689 -6.724 -2.522 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -11.840 -4.463 -3.501 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -11.401 -4.557 -1.808 1.00 0.00 H new ATOM 733 N LYS A 49 -8.749 -3.973 -5.422 1.00 0.00 N ATOM 734 CA LYS A 49 -8.284 -3.838 -6.788 1.00 0.00 C ATOM 735 C LYS A 49 -7.672 -2.466 -6.946 1.00 0.00 C ATOM 736 O LYS A 49 -6.499 -2.343 -7.272 1.00 0.00 O ATOM 737 CB LYS A 49 -9.431 -3.992 -7.795 1.00 0.00 C ATOM 738 CG LYS A 49 -10.094 -5.365 -7.780 1.00 0.00 C ATOM 739 CD LYS A 49 -11.341 -5.313 -6.892 1.00 0.00 C ATOM 740 CE LYS A 49 -11.844 -6.738 -6.644 1.00 0.00 C ATOM 741 NZ LYS A 49 -12.418 -7.318 -7.872 1.00 0.00 N ATOM 0 H LYS A 49 -9.761 -4.085 -5.357 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.555 -4.623 -6.987 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -10.186 -3.234 -7.588 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.049 -3.796 -8.797 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -10.366 -5.661 -8.793 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -9.397 -6.114 -7.405 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -11.107 -4.827 -5.945 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -12.119 -4.719 -7.371 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -11.022 -7.362 -6.293 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -12.597 -6.730 -5.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -12.782 -8.271 -7.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -13.195 -6.715 -8.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -11.682 -7.378 -8.605 1.00 0.00 H new ATOM 755 N ALA A 50 -8.458 -1.431 -6.641 1.00 0.00 N ATOM 756 CA ALA A 50 -8.004 -0.067 -6.763 1.00 0.00 C ATOM 757 C ALA A 50 -6.701 0.156 -5.986 1.00 0.00 C ATOM 758 O ALA A 50 -5.804 0.852 -6.459 1.00 0.00 O ATOM 759 CB ALA A 50 -9.102 0.896 -6.297 1.00 0.00 C ATOM 0 H ALA A 50 -9.417 -1.526 -6.306 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.792 0.135 -7.813 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -8.750 1.923 -6.393 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -9.992 0.758 -6.912 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -9.346 0.692 -5.255 1.00 0.00 H new ATOM 765 N LEU A 51 -6.611 -0.442 -4.793 1.00 0.00 N ATOM 766 CA LEU A 51 -5.459 -0.365 -3.910 1.00 0.00 C ATOM 767 C LEU A 51 -4.234 -1.042 -4.536 1.00 0.00 C ATOM 768 O LEU A 51 -3.192 -0.401 -4.648 1.00 0.00 O ATOM 769 CB LEU A 51 -5.807 -1.003 -2.553 1.00 0.00 C ATOM 770 CG LEU A 51 -6.724 -0.150 -1.660 1.00 0.00 C ATOM 771 CD1 LEU A 51 -7.307 -1.011 -0.537 1.00 0.00 C ATOM 772 CD2 LEU A 51 -5.947 1.003 -1.024 1.00 0.00 C ATOM 0 H LEU A 51 -7.367 -1.010 -4.410 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.206 0.684 -3.755 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.288 -1.965 -2.731 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.882 -1.205 -2.013 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.521 0.250 -2.287 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.955 -0.400 0.091 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -7.885 -1.828 -0.968 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.496 -1.419 0.067 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -6.617 1.591 -0.397 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.137 0.603 -0.414 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.532 1.638 -1.807 1.00 0.00 H new ATOM 784 N VAL A 52 -4.321 -2.315 -4.938 1.00 0.00 N ATOM 785 CA VAL A 52 -3.194 -3.034 -5.529 1.00 0.00 C ATOM 786 C VAL A 52 -2.720 -2.363 -6.827 1.00 0.00 C ATOM 787 O VAL A 52 -1.517 -2.166 -7.007 1.00 0.00 O ATOM 788 CB VAL A 52 -3.528 -4.542 -5.648 1.00 0.00 C ATOM 789 CG1 VAL A 52 -4.366 -4.965 -6.859 1.00 0.00 C ATOM 790 CG2 VAL A 52 -2.247 -5.370 -5.627 1.00 0.00 C ATOM 0 H VAL A 52 -5.173 -2.871 -4.862 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.329 -2.977 -4.869 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.159 -4.734 -4.780 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.532 -6.042 -6.829 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -5.326 -4.449 -6.835 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.837 -4.705 -7.776 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.496 -6.428 -5.711 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.612 -5.079 -6.464 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.716 -5.196 -4.691 1.00 0.00 H new ATOM 800 N GLN A 53 -3.653 -1.958 -7.699 1.00 0.00 N ATOM 801 CA GLN A 53 -3.375 -1.300 -8.971 1.00 0.00 C ATOM 802 C GLN A 53 -2.558 -0.041 -8.690 1.00 0.00 C ATOM 803 O GLN A 53 -1.532 0.183 -9.322 1.00 0.00 O ATOM 804 CB GLN A 53 -4.706 -0.980 -9.694 1.00 0.00 C ATOM 805 CG GLN A 53 -4.709 -1.183 -11.214 1.00 0.00 C ATOM 806 CD GLN A 53 -3.855 -0.206 -12.007 1.00 0.00 C ATOM 807 OE1 GLN A 53 -2.697 -0.469 -12.293 1.00 0.00 O ATOM 808 NE2 GLN A 53 -4.415 0.913 -12.421 1.00 0.00 N ATOM 0 H GLN A 53 -4.650 -2.086 -7.528 1.00 0.00 H new ATOM 0 HA GLN A 53 -2.798 -1.949 -9.630 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.490 -1.602 -9.262 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.970 0.057 -9.485 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.366 -2.195 -11.428 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -5.737 -1.112 -11.570 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -5.383 1.120 -12.175 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.880 1.572 -12.987 1.00 0.00 H new ATOM 817 N ALA A 54 -2.976 0.754 -7.700 1.00 0.00 N ATOM 818 CA ALA A 54 -2.300 1.982 -7.328 1.00 0.00 C ATOM 819 C ALA A 54 -0.840 1.767 -6.913 1.00 0.00 C ATOM 820 O ALA A 54 -0.089 2.743 -6.912 1.00 0.00 O ATOM 821 CB ALA A 54 -3.076 2.677 -6.207 1.00 0.00 C ATOM 0 H ALA A 54 -3.801 0.554 -7.135 1.00 0.00 H new ATOM 0 HA ALA A 54 -2.275 2.615 -8.215 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -2.566 3.599 -5.929 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.084 2.909 -6.552 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -3.132 2.018 -5.340 1.00 0.00 H new ATOM 827 N VAL A 55 -0.431 0.571 -6.475 1.00 0.00 N ATOM 828 CA VAL A 55 0.956 0.310 -6.086 1.00 0.00 C ATOM 829 C VAL A 55 1.775 -0.052 -7.317 1.00 0.00 C ATOM 830 O VAL A 55 2.901 0.426 -7.476 1.00 0.00 O ATOM 831 CB VAL A 55 1.068 -0.766 -4.990 1.00 0.00 C ATOM 832 CG1 VAL A 55 2.533 -1.012 -4.596 1.00 0.00 C ATOM 833 CG2 VAL A 55 0.303 -0.371 -3.725 1.00 0.00 C ATOM 0 H VAL A 55 -1.048 -0.236 -6.381 1.00 0.00 H new ATOM 0 HA VAL A 55 1.361 1.223 -5.649 1.00 0.00 H new ATOM 0 HB VAL A 55 0.635 -1.673 -5.413 1.00 0.00 H new ATOM 0 HG11 VAL A 55 2.578 -1.777 -3.821 1.00 0.00 H new ATOM 0 HG12 VAL A 55 3.093 -1.347 -5.469 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.969 -0.087 -4.219 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.407 -1.157 -2.977 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.708 0.561 -3.331 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.752 -0.236 -3.965 1.00 0.00 H new ATOM 843 N GLU A 56 1.205 -0.880 -8.191 1.00 0.00 N ATOM 844 CA GLU A 56 1.889 -1.305 -9.406 1.00 0.00 C ATOM 845 C GLU A 56 2.170 -0.079 -10.304 1.00 0.00 C ATOM 846 O GLU A 56 3.177 -0.033 -11.014 1.00 0.00 O ATOM 847 CB GLU A 56 1.061 -2.419 -10.069 1.00 0.00 C ATOM 848 CG GLU A 56 0.958 -3.675 -9.175 1.00 0.00 C ATOM 849 CD GLU A 56 0.010 -4.758 -9.712 1.00 0.00 C ATOM 850 OE1 GLU A 56 -0.295 -4.815 -10.925 1.00 0.00 O ATOM 851 OE2 GLU A 56 -0.402 -5.646 -8.926 1.00 0.00 O ATOM 0 H GLU A 56 0.269 -1.269 -8.078 1.00 0.00 H new ATOM 0 HA GLU A 56 2.869 -1.733 -9.194 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.060 -2.046 -10.287 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.515 -2.689 -11.023 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.953 -4.105 -9.057 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.622 -3.374 -8.183 1.00 0.00 H new ATOM 858 N GLU A 57 1.340 0.962 -10.176 1.00 0.00 N ATOM 859 CA GLU A 57 1.417 2.227 -10.902 1.00 0.00 C ATOM 860 C GLU A 57 2.619 3.085 -10.492 1.00 0.00 C ATOM 861 O GLU A 57 2.929 4.050 -11.188 1.00 0.00 O ATOM 862 CB GLU A 57 0.119 3.006 -10.658 1.00 0.00 C ATOM 863 CG GLU A 57 -1.038 2.398 -11.451 1.00 0.00 C ATOM 864 CD GLU A 57 -1.078 2.935 -12.873 1.00 0.00 C ATOM 865 OE1 GLU A 57 -1.745 3.976 -13.092 1.00 0.00 O ATOM 866 OE2 GLU A 57 -0.525 2.293 -13.792 1.00 0.00 O ATOM 0 H GLU A 57 0.554 0.940 -9.526 1.00 0.00 H new ATOM 0 HA GLU A 57 1.549 1.996 -11.959 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.120 2.999 -9.595 1.00 0.00 H new ATOM 0 HB3 GLU A 57 0.256 4.048 -10.947 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.936 1.313 -11.473 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.980 2.619 -10.950 1.00 0.00 H new ATOM 873 N GLU A 58 3.271 2.811 -9.359 1.00 0.00 N ATOM 874 CA GLU A 58 4.448 3.564 -8.922 1.00 0.00 C ATOM 875 C GLU A 58 5.715 2.793 -9.325 1.00 0.00 C ATOM 876 O GLU A 58 6.817 3.315 -9.154 1.00 0.00 O ATOM 877 CB GLU A 58 4.440 3.769 -7.399 1.00 0.00 C ATOM 878 CG GLU A 58 3.428 4.778 -6.852 1.00 0.00 C ATOM 879 CD GLU A 58 3.683 6.227 -7.244 1.00 0.00 C ATOM 880 OE1 GLU A 58 4.601 6.848 -6.663 1.00 0.00 O ATOM 881 OE2 GLU A 58 2.875 6.789 -8.018 1.00 0.00 O ATOM 0 H GLU A 58 2.998 2.063 -8.721 1.00 0.00 H new ATOM 0 HA GLU A 58 4.431 4.544 -9.400 1.00 0.00 H new ATOM 0 HB2 GLU A 58 4.251 2.805 -6.926 1.00 0.00 H new ATOM 0 HB3 GLU A 58 5.437 4.085 -7.092 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.433 4.494 -7.196 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.421 4.708 -5.764 1.00 0.00 H new ATOM 888 N GLY A 59 5.587 1.571 -9.860 1.00 0.00 N ATOM 889 CA GLY A 59 6.707 0.731 -10.269 1.00 0.00 C ATOM 890 C GLY A 59 7.047 -0.340 -9.234 1.00 0.00 C ATOM 891 O GLY A 59 8.083 -0.993 -9.365 1.00 0.00 O ATOM 0 H GLY A 59 4.679 1.135 -10.022 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.469 0.251 -11.218 1.00 0.00 H new ATOM 0 HA3 GLY A 59 7.583 1.357 -10.439 1.00 0.00 H new ATOM 895 N TYR A 60 6.242 -0.492 -8.181 1.00 0.00 N ATOM 896 CA TYR A 60 6.456 -1.492 -7.140 1.00 0.00 C ATOM 897 C TYR A 60 5.606 -2.713 -7.500 1.00 0.00 C ATOM 898 O TYR A 60 5.065 -2.798 -8.609 1.00 0.00 O ATOM 899 CB TYR A 60 6.144 -0.890 -5.760 1.00 0.00 C ATOM 900 CG TYR A 60 7.096 0.226 -5.367 1.00 0.00 C ATOM 901 CD1 TYR A 60 6.873 1.524 -5.852 1.00 0.00 C ATOM 902 CD2 TYR A 60 8.227 -0.035 -4.571 1.00 0.00 C ATOM 903 CE1 TYR A 60 7.773 2.562 -5.573 1.00 0.00 C ATOM 904 CE2 TYR A 60 9.137 1.000 -4.277 1.00 0.00 C ATOM 905 CZ TYR A 60 8.915 2.302 -4.786 1.00 0.00 C ATOM 906 OH TYR A 60 9.807 3.299 -4.533 1.00 0.00 O ATOM 0 H TYR A 60 5.414 0.084 -8.028 1.00 0.00 H new ATOM 0 HA TYR A 60 7.496 -1.813 -7.081 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.124 -0.506 -5.760 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.188 -1.678 -5.008 1.00 0.00 H new ATOM 0 HD1 TYR A 60 5.996 1.726 -6.449 1.00 0.00 H new ATOM 0 HD2 TYR A 60 8.398 -1.029 -4.185 1.00 0.00 H new ATOM 0 HE1 TYR A 60 7.593 3.555 -5.958 1.00 0.00 H new ATOM 0 HE2 TYR A 60 10.003 0.800 -3.664 1.00 0.00 H new ATOM 0 HH TYR A 60 10.535 2.953 -3.976 1.00 0.00 H new ATOM 916 N LYS A 61 5.485 -3.684 -6.600 1.00 0.00 N ATOM 917 CA LYS A 61 4.695 -4.886 -6.815 1.00 0.00 C ATOM 918 C LYS A 61 3.839 -5.073 -5.571 1.00 0.00 C ATOM 919 O LYS A 61 4.358 -4.927 -4.461 1.00 0.00 O ATOM 920 CB LYS A 61 5.656 -6.059 -7.054 1.00 0.00 C ATOM 921 CG LYS A 61 4.905 -7.300 -7.540 1.00 0.00 C ATOM 922 CD LYS A 61 5.771 -8.560 -7.442 1.00 0.00 C ATOM 923 CE LYS A 61 5.022 -9.811 -7.926 1.00 0.00 C ATOM 924 NZ LYS A 61 4.826 -9.836 -9.394 1.00 0.00 N ATOM 0 H LYS A 61 5.941 -3.655 -5.688 1.00 0.00 H new ATOM 0 HA LYS A 61 4.043 -4.821 -7.686 1.00 0.00 H new ATOM 0 HB2 LYS A 61 6.406 -5.773 -7.791 1.00 0.00 H new ATOM 0 HB3 LYS A 61 6.188 -6.291 -6.131 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.000 -7.433 -6.947 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.591 -7.154 -8.573 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.675 -8.426 -8.036 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.087 -8.703 -6.409 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.576 -10.699 -7.624 1.00 0.00 H new ATOM 0 HE3 LYS A 61 4.050 -9.859 -7.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 4.316 -10.702 -9.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 4.273 -9.005 -9.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 5.751 -9.819 -9.868 1.00 0.00 H new ATOM 938 N ALA A 62 2.543 -5.361 -5.730 1.00 0.00 N ATOM 939 CA ALA A 62 1.654 -5.569 -4.591 1.00 0.00 C ATOM 940 C ALA A 62 0.710 -6.745 -4.828 1.00 0.00 C ATOM 941 O ALA A 62 0.614 -7.243 -5.947 1.00 0.00 O ATOM 942 CB ALA A 62 0.884 -4.283 -4.292 1.00 0.00 C ATOM 0 H ALA A 62 2.090 -5.455 -6.639 1.00 0.00 H new ATOM 0 HA ALA A 62 2.258 -5.820 -3.720 1.00 0.00 H new ATOM 0 HB1 ALA A 62 0.222 -4.445 -3.441 1.00 0.00 H new ATOM 0 HB2 ALA A 62 1.587 -3.484 -4.058 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.292 -4.002 -5.163 1.00 0.00 H new ATOM 948 N GLU A 63 0.017 -7.218 -3.793 1.00 0.00 N ATOM 949 CA GLU A 63 -0.937 -8.320 -3.863 1.00 0.00 C ATOM 950 C GLU A 63 -1.872 -8.236 -2.656 1.00 0.00 C ATOM 951 O GLU A 63 -1.415 -8.020 -1.533 1.00 0.00 O ATOM 952 CB GLU A 63 -0.197 -9.667 -3.932 1.00 0.00 C ATOM 953 CG GLU A 63 -1.162 -10.858 -3.863 1.00 0.00 C ATOM 954 CD GLU A 63 -0.610 -12.175 -4.429 1.00 0.00 C ATOM 955 OE1 GLU A 63 0.525 -12.240 -4.959 1.00 0.00 O ATOM 956 OE2 GLU A 63 -1.350 -13.182 -4.371 1.00 0.00 O ATOM 0 H GLU A 63 0.108 -6.831 -2.854 1.00 0.00 H new ATOM 0 HA GLU A 63 -1.536 -8.245 -4.770 1.00 0.00 H new ATOM 0 HB2 GLU A 63 0.377 -9.718 -4.857 1.00 0.00 H new ATOM 0 HB3 GLU A 63 0.517 -9.731 -3.111 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.445 -11.017 -2.822 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -2.072 -10.601 -4.405 1.00 0.00 H new ATOM 963 N VAL A 64 -3.187 -8.317 -2.871 1.00 0.00 N ATOM 964 CA VAL A 64 -4.160 -8.274 -1.786 1.00 0.00 C ATOM 965 C VAL A 64 -4.128 -9.625 -1.065 1.00 0.00 C ATOM 966 O VAL A 64 -4.214 -10.678 -1.691 1.00 0.00 O ATOM 967 CB VAL A 64 -5.549 -7.863 -2.312 1.00 0.00 C ATOM 968 CG1 VAL A 64 -5.982 -8.564 -3.607 1.00 0.00 C ATOM 969 CG2 VAL A 64 -6.611 -8.063 -1.220 1.00 0.00 C ATOM 0 H VAL A 64 -3.602 -8.414 -3.798 1.00 0.00 H new ATOM 0 HA VAL A 64 -3.906 -7.507 -1.054 1.00 0.00 H new ATOM 0 HB VAL A 64 -5.460 -6.808 -2.570 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -6.971 -8.211 -3.899 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -5.268 -8.339 -4.399 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -6.015 -9.641 -3.444 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -7.588 -7.769 -1.604 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -6.637 -9.112 -0.926 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -6.362 -7.450 -0.354 1.00 0.00 H new ATOM 979 N LEU A 65 -4.035 -9.587 0.267 1.00 0.00 N ATOM 980 CA LEU A 65 -3.980 -10.776 1.120 1.00 0.00 C ATOM 981 C LEU A 65 -5.352 -11.162 1.683 1.00 0.00 C ATOM 982 O LEU A 65 -5.414 -11.856 2.702 1.00 0.00 O ATOM 983 CB LEU A 65 -2.980 -10.525 2.268 1.00 0.00 C ATOM 984 CG LEU A 65 -1.516 -10.352 1.841 1.00 0.00 C ATOM 985 CD1 LEU A 65 -0.694 -10.031 3.094 1.00 0.00 C ATOM 986 CD2 LEU A 65 -0.982 -11.639 1.203 1.00 0.00 C ATOM 0 H LEU A 65 -3.995 -8.713 0.792 1.00 0.00 H new ATOM 0 HA LEU A 65 -3.650 -11.614 0.507 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -3.291 -9.631 2.809 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -3.040 -11.358 2.968 1.00 0.00 H new ATOM 0 HG LEU A 65 -1.441 -9.549 1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.353 -9.903 2.819 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -1.065 -9.112 3.547 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.784 -10.850 3.808 1.00 0.00 H new ATOM 0 HD21 LEU A 65 0.057 -11.495 0.908 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.045 -12.455 1.923 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.578 -11.884 0.324 1.00 0.00 H new ATOM 998 N ALA A 66 -6.438 -10.640 1.116 1.00 0.00 N ATOM 999 CA ALA A 66 -7.812 -10.894 1.526 1.00 0.00 C ATOM 1000 C ALA A 66 -8.513 -11.787 0.520 1.00 0.00 C ATOM 1001 O ALA A 66 -9.509 -12.428 0.918 1.00 0.00 O ATOM 1002 CB ALA A 66 -8.560 -9.571 1.696 1.00 0.00 C ATOM 0 H ALA A 66 -6.378 -10.001 0.324 1.00 0.00 H new ATOM 0 HA ALA A 66 -7.803 -11.412 2.485 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -9.587 -9.770 2.003 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -8.065 -8.968 2.457 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -8.563 -9.030 0.750 1.00 0.00 H new TER 1008 ALA A 66