USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 466 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 19 ASN : amide:sc= 0.0656 X(o=0.07,f=-0.21) USER MOD Set 1.2: A 53 THR OG1 : rot -47:sc= 0.00399 USER MOD Set 2.1: A 2 ASN : amide:sc= 1.27 K(o=2.2,f=-0.61) USER MOD Set 2.2: A 11 THR OG1 : rot -95:sc= 0.961 USER MOD Single : A 1 MET CE :methyl -155:sc= -0.412 (180deg=-1.35) USER MOD Single : A 1 MET N :NH3+ -117:sc= 1.6 (180deg=-2.07!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN :FLIP amide:sc= -1.44 F(o=-2.7!,f=-1.4) USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0494) USER MOD Single : A 10 SER OG : rot 36:sc= -0.807 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -139:sc= -0.316 USER MOD Single : A 25 SER OG : rot 76:sc= 0.46 USER MOD Single : A 28 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00975) USER MOD Single : A 31 GLN :FLIP amide:sc=-0.00011 F(o=-0.97,f=-0.00011) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.164 K(o=-0.16,f=-1) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -3.200 -10.830 -2.842 1.00 12.40 N ATOM 2 CA MET A 1 -2.569 -10.574 -1.516 1.00 62.52 C ATOM 3 C MET A 1 -3.011 -9.230 -0.911 1.00 10.43 C ATOM 4 O MET A 1 -3.597 -8.392 -1.596 1.00 61.34 O ATOM 5 CB MET A 1 -1.042 -10.604 -1.632 1.00 75.33 C ATOM 6 CG MET A 1 -0.476 -9.692 -2.710 1.00 12.20 C ATOM 7 SD MET A 1 -0.818 -10.296 -4.374 1.00 53.33 S ATOM 8 CE MET A 1 0.283 -9.267 -5.349 1.00 50.02 C ATOM 0 H1 MET A 1 -3.801 -11.676 -2.783 1.00 12.40 H new ATOM 0 H2 MET A 1 -3.781 -10.011 -3.114 1.00 12.40 H new ATOM 0 H3 MET A 1 -2.459 -10.981 -3.556 1.00 12.40 H new ATOM 0 HA MET A 1 -2.903 -11.369 -0.849 1.00 62.52 H new ATOM 0 HB2 MET A 1 -0.611 -10.322 -0.671 1.00 75.33 H new ATOM 0 HB3 MET A 1 -0.725 -11.627 -1.835 1.00 75.33 H new ATOM 0 HG2 MET A 1 -0.898 -8.694 -2.595 1.00 12.20 H new ATOM 0 HG3 MET A 1 0.602 -9.600 -2.575 1.00 12.20 H new ATOM 0 HE1 MET A 1 -0.101 -9.185 -6.366 1.00 50.02 H new ATOM 0 HE2 MET A 1 0.343 -8.274 -4.903 1.00 50.02 H new ATOM 0 HE3 MET A 1 1.276 -9.716 -5.371 1.00 50.02 H new ATOM 20 N ASN A 2 -2.714 -9.038 0.377 1.00 31.32 N ATOM 21 CA ASN A 2 -3.039 -7.793 1.092 1.00 44.42 C ATOM 22 C ASN A 2 -1.849 -6.817 1.095 1.00 41.32 C ATOM 23 O ASN A 2 -0.748 -7.170 1.526 1.00 24.14 O ATOM 24 CB ASN A 2 -3.435 -8.106 2.543 1.00 22.12 C ATOM 25 CG ASN A 2 -4.630 -9.035 2.645 1.00 4.05 C ATOM 26 OD1 ASN A 2 -5.771 -8.594 2.678 1.00 30.20 O ATOM 27 ND2 ASN A 2 -4.380 -10.327 2.707 1.00 50.15 N ATOM 0 H ASN A 2 -2.244 -9.735 0.954 1.00 31.32 H new ATOM 0 HA ASN A 2 -3.873 -7.323 0.570 1.00 44.42 H new ATOM 0 HB2 ASN A 2 -2.586 -8.558 3.056 1.00 22.12 H new ATOM 0 HB3 ASN A 2 -3.661 -7.174 3.061 1.00 22.12 H new ATOM 0 HD21 ASN A 2 -5.149 -10.992 2.785 1.00 50.15 H new ATOM 0 HD22 ASN A 2 -3.417 -10.662 2.677 1.00 50.15 H new ATOM 34 N LEU A 3 -2.071 -5.598 0.604 1.00 55.42 N ATOM 35 CA LEU A 3 -1.052 -4.538 0.631 1.00 32.11 C ATOM 36 C LEU A 3 -1.551 -3.311 1.408 1.00 30.25 C ATOM 37 O LEU A 3 -2.706 -3.252 1.828 1.00 25.45 O ATOM 38 CB LEU A 3 -0.657 -4.100 -0.795 1.00 53.41 C ATOM 39 CG LEU A 3 0.058 -5.153 -1.664 1.00 21.52 C ATOM 40 CD1 LEU A 3 1.190 -5.829 -0.890 1.00 21.03 C ATOM 41 CD2 LEU A 3 -0.929 -6.183 -2.206 1.00 20.02 C ATOM 0 H LEU A 3 -2.954 -5.314 0.179 1.00 55.42 H new ATOM 0 HA LEU A 3 -0.178 -4.954 1.132 1.00 32.11 H new ATOM 0 HB2 LEU A 3 -1.560 -3.783 -1.317 1.00 53.41 H new ATOM 0 HB3 LEU A 3 -0.010 -3.226 -0.717 1.00 53.41 H new ATOM 0 HG LEU A 3 0.499 -4.636 -2.516 1.00 21.52 H new ATOM 0 HD11 LEU A 3 1.677 -6.567 -1.528 1.00 21.03 H new ATOM 0 HD12 LEU A 3 1.918 -5.079 -0.582 1.00 21.03 H new ATOM 0 HD13 LEU A 3 0.783 -6.324 -0.008 1.00 21.03 H new ATOM 0 HD21 LEU A 3 -0.396 -6.913 -2.815 1.00 20.02 H new ATOM 0 HD22 LEU A 3 -1.417 -6.692 -1.375 1.00 20.02 H new ATOM 0 HD23 LEU A 3 -1.680 -5.681 -2.816 1.00 20.02 H new ATOM 53 N THR A 4 -0.669 -2.333 1.596 1.00 43.44 N ATOM 54 CA THR A 4 -1.034 -1.064 2.244 1.00 61.33 C ATOM 55 C THR A 4 -0.585 0.131 1.389 1.00 62.24 C ATOM 56 O THR A 4 0.564 0.563 1.456 1.00 23.34 O ATOM 57 CB THR A 4 -0.411 -0.949 3.657 1.00 30.14 C ATOM 58 OG1 THR A 4 -0.757 -2.096 4.446 1.00 71.14 O ATOM 59 CG2 THR A 4 -0.880 0.308 4.375 1.00 33.51 C ATOM 0 H THR A 4 0.308 -2.390 1.310 1.00 43.44 H new ATOM 0 HA THR A 4 -2.120 -1.052 2.341 1.00 61.33 H new ATOM 0 HB THR A 4 0.671 -0.895 3.533 1.00 30.14 H new ATOM 0 HG1 THR A 4 -0.356 -2.013 5.337 1.00 71.14 H new ATOM 0 HG21 THR A 4 -0.422 0.355 5.363 1.00 33.51 H new ATOM 0 HG22 THR A 4 -0.589 1.186 3.798 1.00 33.51 H new ATOM 0 HG23 THR A 4 -1.965 0.285 4.478 1.00 33.51 H new ATOM 67 N VAL A 5 -1.495 0.648 0.571 1.00 3.50 N ATOM 68 CA VAL A 5 -1.184 1.752 -0.345 1.00 44.53 C ATOM 69 C VAL A 5 -1.391 3.126 0.324 1.00 24.31 C ATOM 70 O VAL A 5 -2.513 3.497 0.666 1.00 73.12 O ATOM 71 CB VAL A 5 -2.052 1.656 -1.630 1.00 1.14 C ATOM 72 CG1 VAL A 5 -1.717 2.774 -2.612 1.00 35.33 C ATOM 73 CG2 VAL A 5 -1.881 0.289 -2.290 1.00 21.21 C ATOM 0 H VAL A 5 -2.460 0.322 0.520 1.00 3.50 H new ATOM 0 HA VAL A 5 -0.131 1.662 -0.613 1.00 44.53 H new ATOM 0 HB VAL A 5 -3.096 1.773 -1.338 1.00 1.14 H new ATOM 0 HG11 VAL A 5 -2.342 2.678 -3.500 1.00 35.33 H new ATOM 0 HG12 VAL A 5 -1.902 3.739 -2.141 1.00 35.33 H new ATOM 0 HG13 VAL A 5 -0.667 2.705 -2.898 1.00 35.33 H new ATOM 0 HG21 VAL A 5 -2.496 0.239 -3.188 1.00 21.21 H new ATOM 0 HG22 VAL A 5 -0.835 0.143 -2.558 1.00 21.21 H new ATOM 0 HG23 VAL A 5 -2.190 -0.492 -1.595 1.00 21.21 H new ATOM 83 N ASN A 6 -0.294 3.869 0.513 1.00 61.12 N ATOM 84 CA ASN A 6 -0.323 5.198 1.161 1.00 51.11 C ATOM 85 C ASN A 6 -0.918 5.135 2.581 1.00 43.41 C ATOM 86 O ASN A 6 -1.491 6.110 3.067 1.00 60.21 O ATOM 87 CB ASN A 6 -1.116 6.215 0.319 1.00 60.00 C ATOM 88 CG ASN A 6 -0.560 6.385 -1.082 1.00 44.43 C ATOM 89 OD1 ASN A 6 -1.203 5.783 -2.058 1.00 64.24 O flip ATOM 90 ND2 ASN A 6 0.420 7.089 -1.291 1.00 14.11 N flip ATOM 0 H ASN A 6 0.638 3.573 0.224 1.00 61.12 H new ATOM 0 HA ASN A 6 0.714 5.526 1.235 1.00 51.11 H new ATOM 0 HB2 ASN A 6 -2.156 5.894 0.255 1.00 60.00 H new ATOM 0 HB3 ASN A 6 -1.111 7.180 0.826 1.00 60.00 H new ATOM 0 HD21 ASN A 6 0.897 7.543 -0.512 1.00 14.11 H new ATOM 0 HD22 ASN A 6 0.759 7.222 -2.244 1.00 14.11 H new ATOM 97 N GLY A 7 -0.754 4.000 3.253 1.00 71.11 N ATOM 98 CA GLY A 7 -1.336 3.824 4.580 1.00 53.31 C ATOM 99 C GLY A 7 -2.772 3.299 4.546 1.00 15.34 C ATOM 100 O GLY A 7 -3.447 3.251 5.579 1.00 60.11 O ATOM 0 H GLY A 7 -0.230 3.197 2.906 1.00 71.11 H new ATOM 0 HA2 GLY A 7 -0.717 3.132 5.152 1.00 53.31 H new ATOM 0 HA3 GLY A 7 -1.318 4.778 5.107 1.00 53.31 H new ATOM 104 N LYS A 8 -3.246 2.920 3.360 1.00 1.42 N ATOM 105 CA LYS A 8 -4.588 2.349 3.199 1.00 61.11 C ATOM 106 C LYS A 8 -4.511 0.879 2.750 1.00 21.04 C ATOM 107 O LYS A 8 -3.924 0.572 1.713 1.00 74.31 O ATOM 108 CB LYS A 8 -5.395 3.163 2.175 1.00 24.30 C ATOM 109 CG LYS A 8 -5.589 4.628 2.555 1.00 34.13 C ATOM 110 CD LYS A 8 -6.275 4.785 3.913 1.00 55.03 C ATOM 111 CE LYS A 8 -7.638 4.098 3.954 1.00 71.32 C ATOM 112 NZ LYS A 8 -8.576 4.644 2.938 1.00 34.30 N ATOM 0 H LYS A 8 -2.719 2.998 2.490 1.00 1.42 H new ATOM 0 HA LYS A 8 -5.089 2.391 4.166 1.00 61.11 H new ATOM 0 HB2 LYS A 8 -4.891 3.113 1.210 1.00 24.30 H new ATOM 0 HB3 LYS A 8 -6.373 2.699 2.048 1.00 24.30 H new ATOM 0 HG2 LYS A 8 -4.620 5.127 2.579 1.00 34.13 H new ATOM 0 HG3 LYS A 8 -6.185 5.125 1.789 1.00 34.13 H new ATOM 0 HD2 LYS A 8 -5.636 4.367 4.691 1.00 55.03 H new ATOM 0 HD3 LYS A 8 -6.398 5.845 4.136 1.00 55.03 H new ATOM 0 HE2 LYS A 8 -7.508 3.029 3.788 1.00 71.32 H new ATOM 0 HE3 LYS A 8 -8.072 4.216 4.947 1.00 71.32 H new ATOM 0 HZ1 LYS A 8 -9.516 4.220 3.070 1.00 34.30 H new ATOM 0 HZ2 LYS A 8 -8.643 5.676 3.047 1.00 34.30 H new ATOM 0 HZ3 LYS A 8 -8.225 4.418 1.985 1.00 34.30 H new ATOM 126 N PRO A 9 -5.102 -0.048 3.529 1.00 24.25 N ATOM 127 CA PRO A 9 -5.088 -1.490 3.206 1.00 74.31 C ATOM 128 C PRO A 9 -5.876 -1.828 1.924 1.00 0.43 C ATOM 129 O PRO A 9 -7.082 -1.582 1.837 1.00 72.23 O ATOM 130 CB PRO A 9 -5.747 -2.145 4.438 1.00 44.23 C ATOM 131 CG PRO A 9 -5.728 -1.098 5.503 1.00 44.22 C ATOM 132 CD PRO A 9 -5.819 0.219 4.785 1.00 33.21 C ATOM 0 HA PRO A 9 -4.077 -1.845 3.008 1.00 74.31 H new ATOM 0 HB2 PRO A 9 -6.766 -2.461 4.216 1.00 44.23 H new ATOM 0 HB3 PRO A 9 -5.198 -3.033 4.751 1.00 44.23 H new ATOM 0 HG2 PRO A 9 -6.563 -1.226 6.192 1.00 44.22 H new ATOM 0 HG3 PRO A 9 -4.814 -1.159 6.094 1.00 44.22 H new ATOM 0 HD2 PRO A 9 -6.853 0.512 4.606 1.00 33.21 H new ATOM 0 HD3 PRO A 9 -5.353 1.024 5.354 1.00 33.21 H new ATOM 140 N SER A 10 -5.185 -2.390 0.934 1.00 53.14 N ATOM 141 CA SER A 10 -5.810 -2.782 -0.339 1.00 2.43 C ATOM 142 C SER A 10 -5.449 -4.227 -0.715 1.00 12.34 C ATOM 143 O SER A 10 -4.277 -4.601 -0.754 1.00 21.53 O ATOM 144 CB SER A 10 -5.377 -1.831 -1.463 1.00 10.44 C ATOM 145 OG SER A 10 -3.971 -1.865 -1.654 1.00 52.42 O ATOM 0 H SER A 10 -4.186 -2.587 0.985 1.00 53.14 H new ATOM 0 HA SER A 10 -6.891 -2.719 -0.211 1.00 2.43 H new ATOM 0 HB2 SER A 10 -5.879 -2.108 -2.390 1.00 10.44 H new ATOM 0 HB3 SER A 10 -5.689 -0.815 -1.223 1.00 10.44 H new ATOM 0 HG SER A 10 -3.644 -2.778 -1.515 1.00 52.42 H new ATOM 151 N THR A 11 -6.461 -5.040 -1.001 1.00 15.23 N ATOM 152 CA THR A 11 -6.252 -6.454 -1.333 1.00 11.22 C ATOM 153 C THR A 11 -6.368 -6.700 -2.840 1.00 65.04 C ATOM 154 O THR A 11 -7.425 -6.486 -3.434 1.00 15.31 O ATOM 155 CB THR A 11 -7.270 -7.368 -0.607 1.00 22.01 C ATOM 156 OG1 THR A 11 -7.212 -7.156 0.812 1.00 22.45 O ATOM 157 CG2 THR A 11 -7.001 -8.839 -0.909 1.00 54.15 C ATOM 0 H THR A 11 -7.438 -4.747 -1.011 1.00 15.23 H new ATOM 0 HA THR A 11 -5.243 -6.699 -1.000 1.00 11.22 H new ATOM 0 HB THR A 11 -8.264 -7.110 -0.973 1.00 22.01 H new ATOM 0 HG1 THR A 11 -6.619 -7.822 1.218 1.00 22.45 H new ATOM 0 HG21 THR A 11 -7.731 -9.457 -0.386 1.00 54.15 H new ATOM 0 HG22 THR A 11 -7.082 -9.011 -1.982 1.00 54.15 H new ATOM 0 HG23 THR A 11 -5.997 -9.101 -0.575 1.00 54.15 H new ATOM 165 N VAL A 12 -5.277 -7.145 -3.457 1.00 71.43 N ATOM 166 CA VAL A 12 -5.293 -7.528 -4.872 1.00 15.02 C ATOM 167 C VAL A 12 -5.652 -9.018 -5.020 1.00 12.42 C ATOM 168 O VAL A 12 -5.090 -9.877 -4.333 1.00 1.43 O ATOM 169 CB VAL A 12 -3.934 -7.224 -5.550 1.00 0.20 C ATOM 170 CG1 VAL A 12 -3.702 -5.717 -5.635 1.00 62.13 C ATOM 171 CG2 VAL A 12 -2.801 -7.890 -4.784 1.00 4.51 C ATOM 0 H VAL A 12 -4.370 -7.250 -3.003 1.00 71.43 H new ATOM 0 HA VAL A 12 -6.056 -6.934 -5.374 1.00 15.02 H new ATOM 0 HB VAL A 12 -3.956 -7.627 -6.562 1.00 0.20 H new ATOM 0 HG11 VAL A 12 -2.742 -5.523 -6.114 1.00 62.13 H new ATOM 0 HG12 VAL A 12 -4.499 -5.259 -6.220 1.00 62.13 H new ATOM 0 HG13 VAL A 12 -3.699 -5.292 -4.631 1.00 62.13 H new ATOM 0 HG21 VAL A 12 -1.852 -7.668 -5.272 1.00 4.51 H new ATOM 0 HG22 VAL A 12 -2.781 -7.512 -3.762 1.00 4.51 H new ATOM 0 HG23 VAL A 12 -2.957 -8.969 -4.768 1.00 4.51 H new ATOM 181 N ASP A 13 -6.590 -9.310 -5.913 1.00 64.31 N ATOM 182 CA ASP A 13 -7.174 -10.650 -6.028 1.00 43.43 C ATOM 183 C ASP A 13 -6.349 -11.575 -6.945 1.00 33.23 C ATOM 184 O ASP A 13 -5.625 -11.115 -7.833 1.00 71.33 O ATOM 185 CB ASP A 13 -8.607 -10.520 -6.559 1.00 55.30 C ATOM 186 CG ASP A 13 -9.399 -11.810 -6.449 1.00 40.11 C ATOM 187 OD1 ASP A 13 -10.015 -12.040 -5.388 1.00 63.43 O ATOM 188 OD2 ASP A 13 -9.422 -12.592 -7.423 1.00 53.01 O ATOM 0 H ASP A 13 -6.968 -8.633 -6.576 1.00 64.31 H new ATOM 0 HA ASP A 13 -7.173 -11.107 -5.039 1.00 43.43 H new ATOM 0 HB2 ASP A 13 -9.123 -9.735 -6.007 1.00 55.30 H new ATOM 0 HB3 ASP A 13 -8.575 -10.208 -7.603 1.00 55.30 H new ATOM 193 N GLY A 14 -6.473 -12.884 -6.719 1.00 63.45 N ATOM 194 CA GLY A 14 -5.821 -13.868 -7.578 1.00 23.13 C ATOM 195 C GLY A 14 -4.427 -14.276 -7.100 1.00 42.35 C ATOM 196 O GLY A 14 -4.232 -15.393 -6.613 1.00 53.32 O ATOM 0 H GLY A 14 -7.016 -13.283 -5.953 1.00 63.45 H new ATOM 0 HA2 GLY A 14 -6.449 -14.757 -7.638 1.00 23.13 H new ATOM 0 HA3 GLY A 14 -5.745 -13.462 -8.587 1.00 23.13 H new ATOM 200 N ALA A 15 -3.459 -13.373 -7.239 1.00 3.21 N ATOM 201 CA ALA A 15 -2.058 -13.666 -6.896 1.00 15.13 C ATOM 202 C ALA A 15 -1.727 -13.320 -5.432 1.00 55.34 C ATOM 203 O ALA A 15 -2.496 -12.639 -4.746 1.00 33.31 O ATOM 204 CB ALA A 15 -1.125 -12.909 -7.839 1.00 72.13 C ATOM 0 H ALA A 15 -3.614 -12.427 -7.588 1.00 3.21 H new ATOM 0 HA ALA A 15 -1.911 -14.740 -7.013 1.00 15.13 H new ATOM 0 HB1 ALA A 15 -0.089 -13.130 -7.581 1.00 72.13 H new ATOM 0 HB2 ALA A 15 -1.317 -13.219 -8.866 1.00 72.13 H new ATOM 0 HB3 ALA A 15 -1.302 -11.838 -7.744 1.00 72.13 H new ATOM 210 N GLU A 16 -0.574 -13.797 -4.963 1.00 20.55 N ATOM 211 CA GLU A 16 -0.104 -13.504 -3.604 1.00 13.40 C ATOM 212 C GLU A 16 1.345 -12.980 -3.590 1.00 61.13 C ATOM 213 O GLU A 16 1.705 -12.177 -2.732 1.00 51.45 O ATOM 214 CB GLU A 16 -0.229 -14.745 -2.708 1.00 32.21 C ATOM 215 CG GLU A 16 0.486 -15.980 -3.247 1.00 31.14 C ATOM 216 CD GLU A 16 0.437 -17.147 -2.273 1.00 23.43 C ATOM 217 OE1 GLU A 16 -0.646 -17.744 -2.103 1.00 20.20 O ATOM 218 OE2 GLU A 16 1.477 -17.459 -1.656 1.00 74.33 O ATOM 0 H GLU A 16 0.055 -14.390 -5.504 1.00 20.55 H new ATOM 0 HA GLU A 16 -0.742 -12.713 -3.209 1.00 13.40 H new ATOM 0 HB2 GLU A 16 0.171 -14.509 -1.722 1.00 32.21 H new ATOM 0 HB3 GLU A 16 -1.285 -14.979 -2.576 1.00 32.21 H new ATOM 0 HG2 GLU A 16 0.030 -16.278 -4.191 1.00 31.14 H new ATOM 0 HG3 GLU A 16 1.526 -15.731 -3.460 1.00 31.14 H new ATOM 225 N SER A 17 2.172 -13.436 -4.533 1.00 64.31 N ATOM 226 CA SER A 17 3.576 -12.989 -4.616 1.00 14.24 C ATOM 227 C SER A 17 4.030 -12.772 -6.070 1.00 20.33 C ATOM 228 O SER A 17 3.835 -13.632 -6.931 1.00 73.14 O ATOM 229 CB SER A 17 4.510 -13.999 -3.926 1.00 25.54 C ATOM 230 OG SER A 17 4.412 -15.292 -4.514 1.00 12.14 O ATOM 0 H SER A 17 1.902 -14.111 -5.249 1.00 64.31 H new ATOM 0 HA SER A 17 3.634 -12.031 -4.100 1.00 14.24 H new ATOM 0 HB2 SER A 17 5.539 -13.646 -3.991 1.00 25.54 H new ATOM 0 HB3 SER A 17 4.261 -14.061 -2.867 1.00 25.54 H new ATOM 0 HG SER A 17 5.019 -15.908 -4.053 1.00 12.14 H new ATOM 236 N LEU A 18 4.639 -11.609 -6.326 1.00 63.50 N ATOM 237 CA LEU A 18 5.172 -11.265 -7.656 1.00 3.35 C ATOM 238 C LEU A 18 6.018 -9.975 -7.610 1.00 3.33 C ATOM 239 O LEU A 18 5.970 -9.230 -6.634 1.00 32.23 O ATOM 240 CB LEU A 18 4.029 -11.127 -8.690 1.00 24.23 C ATOM 241 CG LEU A 18 2.757 -10.384 -8.219 1.00 72.45 C ATOM 242 CD1 LEU A 18 3.033 -8.911 -7.937 1.00 53.31 C ATOM 243 CD2 LEU A 18 1.642 -10.526 -9.253 1.00 1.03 C ATOM 0 H LEU A 18 4.778 -10.882 -5.625 1.00 63.50 H new ATOM 0 HA LEU A 18 5.824 -12.081 -7.968 1.00 3.35 H new ATOM 0 HB2 LEU A 18 4.422 -10.610 -9.565 1.00 24.23 H new ATOM 0 HB3 LEU A 18 3.740 -12.127 -9.014 1.00 24.23 H new ATOM 0 HG LEU A 18 2.436 -10.844 -7.285 1.00 72.45 H new ATOM 0 HD11 LEU A 18 2.114 -8.425 -7.609 1.00 53.31 H new ATOM 0 HD12 LEU A 18 3.788 -8.825 -7.155 1.00 53.31 H new ATOM 0 HD13 LEU A 18 3.394 -8.428 -8.845 1.00 53.31 H new ATOM 0 HD21 LEU A 18 0.754 -9.997 -8.906 1.00 1.03 H new ATOM 0 HD22 LEU A 18 1.969 -10.101 -10.202 1.00 1.03 H new ATOM 0 HD23 LEU A 18 1.405 -11.581 -9.390 1.00 1.03 H new ATOM 255 N ASN A 19 6.795 -9.719 -8.666 1.00 64.54 N ATOM 256 CA ASN A 19 7.615 -8.495 -8.743 1.00 71.32 C ATOM 257 C ASN A 19 6.738 -7.230 -8.724 1.00 50.15 C ATOM 258 O ASN A 19 5.569 -7.267 -9.116 1.00 73.22 O ATOM 259 CB ASN A 19 8.453 -8.481 -10.028 1.00 73.53 C ATOM 260 CG ASN A 19 9.279 -9.735 -10.221 1.00 54.44 C ATOM 261 OD1 ASN A 19 9.746 -10.348 -9.268 1.00 2.12 O ATOM 262 ND2 ASN A 19 9.450 -10.133 -11.464 1.00 51.23 N ATOM 0 H ASN A 19 6.877 -10.334 -9.476 1.00 64.54 H new ATOM 0 HA ASN A 19 8.269 -8.496 -7.871 1.00 71.32 H new ATOM 0 HB2 ASN A 19 7.790 -8.356 -10.884 1.00 73.53 H new ATOM 0 HB3 ASN A 19 9.117 -7.617 -10.011 1.00 73.53 H new ATOM 0 HD21 ASN A 19 9.987 -10.978 -11.660 1.00 51.23 H new ATOM 0 HD22 ASN A 19 9.046 -9.596 -12.232 1.00 51.23 H new ATOM 269 N VAL A 20 7.314 -6.106 -8.296 1.00 54.43 N ATOM 270 CA VAL A 20 6.612 -4.817 -8.345 1.00 74.33 C ATOM 271 C VAL A 20 6.163 -4.501 -9.781 1.00 11.21 C ATOM 272 O VAL A 20 5.070 -3.978 -10.005 1.00 1.11 O ATOM 273 CB VAL A 20 7.497 -3.654 -7.826 1.00 62.32 C ATOM 274 CG1 VAL A 20 6.714 -2.337 -7.799 1.00 71.31 C ATOM 275 CG2 VAL A 20 8.064 -3.977 -6.447 1.00 3.51 C ATOM 0 H VAL A 20 8.258 -6.059 -7.913 1.00 54.43 H new ATOM 0 HA VAL A 20 5.742 -4.906 -7.694 1.00 74.33 H new ATOM 0 HB VAL A 20 8.332 -3.534 -8.516 1.00 62.32 H new ATOM 0 HG11 VAL A 20 7.358 -1.538 -7.431 1.00 71.31 H new ATOM 0 HG12 VAL A 20 6.375 -2.095 -8.806 1.00 71.31 H new ATOM 0 HG13 VAL A 20 5.852 -2.440 -7.140 1.00 71.31 H new ATOM 0 HG21 VAL A 20 8.681 -3.147 -6.104 1.00 3.51 H new ATOM 0 HG22 VAL A 20 7.245 -4.135 -5.745 1.00 3.51 H new ATOM 0 HG23 VAL A 20 8.671 -4.880 -6.506 1.00 3.51 H new ATOM 285 N THR A 21 7.020 -4.835 -10.752 1.00 52.50 N ATOM 286 CA THR A 21 6.696 -4.665 -12.178 1.00 12.22 C ATOM 287 C THR A 21 5.448 -5.462 -12.577 1.00 63.44 C ATOM 288 O THR A 21 4.602 -4.968 -13.324 1.00 71.41 O ATOM 289 CB THR A 21 7.874 -5.099 -13.090 1.00 53.24 C ATOM 290 OG1 THR A 21 9.028 -4.292 -12.816 1.00 32.44 O ATOM 291 CG2 THR A 21 7.513 -4.982 -14.572 1.00 40.41 C ATOM 0 H THR A 21 7.946 -5.226 -10.579 1.00 52.50 H new ATOM 0 HA THR A 21 6.504 -3.601 -12.318 1.00 12.22 H new ATOM 0 HB THR A 21 8.091 -6.145 -12.874 1.00 53.24 H new ATOM 0 HG1 THR A 21 9.473 -4.061 -13.658 1.00 32.44 H new ATOM 0 HG21 THR A 21 8.363 -5.295 -15.179 1.00 40.41 H new ATOM 0 HG22 THR A 21 6.657 -5.621 -14.789 1.00 40.41 H new ATOM 0 HG23 THR A 21 7.262 -3.947 -14.805 1.00 40.41 H new ATOM 299 N GLU A 22 5.334 -6.695 -12.082 1.00 64.21 N ATOM 300 CA GLU A 22 4.172 -7.536 -12.395 1.00 74.51 C ATOM 301 C GLU A 22 2.884 -6.904 -11.841 1.00 11.33 C ATOM 302 O GLU A 22 1.881 -6.783 -12.546 1.00 12.35 O ATOM 303 CB GLU A 22 4.340 -8.952 -11.823 1.00 14.42 C ATOM 304 CG GLU A 22 5.741 -9.546 -11.977 1.00 33.25 C ATOM 305 CD GLU A 22 6.302 -9.443 -13.387 1.00 3.20 C ATOM 306 OE1 GLU A 22 5.657 -9.946 -14.331 1.00 65.41 O ATOM 307 OE2 GLU A 22 7.406 -8.878 -13.552 1.00 2.40 O ATOM 0 H GLU A 22 6.022 -7.132 -11.469 1.00 64.21 H new ATOM 0 HA GLU A 22 4.099 -7.607 -13.480 1.00 74.51 H new ATOM 0 HB2 GLU A 22 4.083 -8.933 -10.764 1.00 14.42 H new ATOM 0 HB3 GLU A 22 3.625 -9.613 -12.312 1.00 14.42 H new ATOM 0 HG2 GLU A 22 6.418 -9.039 -11.289 1.00 33.25 H new ATOM 0 HG3 GLU A 22 5.715 -10.595 -11.683 1.00 33.25 H new ATOM 314 N LEU A 23 2.927 -6.500 -10.569 1.00 50.23 N ATOM 315 CA LEU A 23 1.801 -5.801 -9.931 1.00 34.55 C ATOM 316 C LEU A 23 1.437 -4.519 -10.702 1.00 61.03 C ATOM 317 O LEU A 23 0.266 -4.256 -10.979 1.00 34.41 O ATOM 318 CB LEU A 23 2.150 -5.457 -8.474 1.00 54.30 C ATOM 319 CG LEU A 23 1.024 -4.791 -7.663 1.00 75.03 C ATOM 320 CD1 LEU A 23 -0.197 -5.709 -7.565 1.00 52.22 C ATOM 321 CD2 LEU A 23 1.523 -4.403 -6.271 1.00 53.13 C ATOM 0 H LEU A 23 3.730 -6.644 -9.957 1.00 50.23 H new ATOM 0 HA LEU A 23 0.937 -6.465 -9.946 1.00 34.55 H new ATOM 0 HB2 LEU A 23 2.448 -6.373 -7.964 1.00 54.30 H new ATOM 0 HB3 LEU A 23 3.016 -4.795 -8.473 1.00 54.30 H new ATOM 0 HG LEU A 23 0.721 -3.883 -8.185 1.00 75.03 H new ATOM 0 HD11 LEU A 23 -0.978 -5.215 -6.987 1.00 52.22 H new ATOM 0 HD12 LEU A 23 -0.569 -5.927 -8.566 1.00 52.22 H new ATOM 0 HD13 LEU A 23 0.086 -6.639 -7.072 1.00 52.22 H new ATOM 0 HD21 LEU A 23 0.713 -3.934 -5.712 1.00 53.13 H new ATOM 0 HD22 LEU A 23 1.859 -5.296 -5.743 1.00 53.13 H new ATOM 0 HD23 LEU A 23 2.353 -3.703 -6.364 1.00 53.13 H new ATOM 333 N LEU A 24 2.454 -3.734 -11.054 1.00 72.42 N ATOM 334 CA LEU A 24 2.262 -2.498 -11.817 1.00 44.51 C ATOM 335 C LEU A 24 1.582 -2.783 -13.170 1.00 62.41 C ATOM 336 O LEU A 24 0.658 -2.075 -13.581 1.00 14.10 O ATOM 337 CB LEU A 24 3.618 -1.809 -12.034 1.00 21.00 C ATOM 338 CG LEU A 24 3.556 -0.399 -12.646 1.00 43.31 C ATOM 339 CD1 LEU A 24 2.818 0.563 -11.715 1.00 64.21 C ATOM 340 CD2 LEU A 24 4.963 0.115 -12.963 1.00 11.12 C ATOM 0 H LEU A 24 3.427 -3.933 -10.822 1.00 72.42 H new ATOM 0 HA LEU A 24 1.609 -1.836 -11.248 1.00 44.51 H new ATOM 0 HB2 LEU A 24 4.132 -1.747 -11.075 1.00 21.00 H new ATOM 0 HB3 LEU A 24 4.227 -2.440 -12.681 1.00 21.00 H new ATOM 0 HG LEU A 24 2.999 -0.456 -13.581 1.00 43.31 H new ATOM 0 HD11 LEU A 24 2.786 1.554 -12.167 1.00 64.21 H new ATOM 0 HD12 LEU A 24 1.801 0.205 -11.553 1.00 64.21 H new ATOM 0 HD13 LEU A 24 3.340 0.617 -10.760 1.00 64.21 H new ATOM 0 HD21 LEU A 24 4.897 1.114 -13.395 1.00 11.12 H new ATOM 0 HD22 LEU A 24 5.551 0.155 -12.046 1.00 11.12 H new ATOM 0 HD23 LEU A 24 5.444 -0.557 -13.674 1.00 11.12 H new ATOM 352 N SER A 25 2.041 -3.832 -13.852 1.00 62.32 N ATOM 353 CA SER A 25 1.441 -4.262 -15.125 1.00 74.41 C ATOM 354 C SER A 25 0.014 -4.790 -14.915 1.00 51.20 C ATOM 355 O SER A 25 -0.841 -4.683 -15.800 1.00 51.12 O ATOM 356 CB SER A 25 2.305 -5.343 -15.797 1.00 54.45 C ATOM 357 OG SER A 25 3.600 -4.846 -16.110 1.00 44.23 O ATOM 0 H SER A 25 2.828 -4.404 -13.547 1.00 62.32 H new ATOM 0 HA SER A 25 1.394 -3.390 -15.778 1.00 74.41 H new ATOM 0 HB2 SER A 25 2.394 -6.205 -15.135 1.00 54.45 H new ATOM 0 HB3 SER A 25 1.816 -5.689 -16.707 1.00 54.45 H new ATOM 0 HG SER A 25 4.138 -4.796 -15.292 1.00 44.23 H new ATOM 363 N ALA A 26 -0.241 -5.365 -13.742 1.00 2.41 N ATOM 364 CA ALA A 26 -1.585 -5.826 -13.376 1.00 52.23 C ATOM 365 C ALA A 26 -2.536 -4.638 -13.163 1.00 71.25 C ATOM 366 O ALA A 26 -3.718 -4.706 -13.501 1.00 1.33 O ATOM 367 CB ALA A 26 -1.528 -6.697 -12.125 1.00 73.42 C ATOM 0 H ALA A 26 0.466 -5.525 -13.024 1.00 2.41 H new ATOM 0 HA ALA A 26 -1.973 -6.425 -14.199 1.00 52.23 H new ATOM 0 HB1 ALA A 26 -2.533 -7.030 -11.868 1.00 73.42 H new ATOM 0 HB2 ALA A 26 -0.895 -7.564 -12.314 1.00 73.42 H new ATOM 0 HB3 ALA A 26 -1.114 -6.120 -11.298 1.00 73.42 H new ATOM 373 N LEU A 27 -2.001 -3.550 -12.610 1.00 54.31 N ATOM 374 CA LEU A 27 -2.775 -2.323 -12.384 1.00 22.43 C ATOM 375 C LEU A 27 -3.033 -1.559 -13.695 1.00 32.24 C ATOM 376 O LEU A 27 -4.069 -0.908 -13.845 1.00 0.12 O ATOM 377 CB LEU A 27 -2.037 -1.410 -11.392 1.00 0.34 C ATOM 378 CG LEU A 27 -1.807 -2.003 -9.991 1.00 65.41 C ATOM 379 CD1 LEU A 27 -0.991 -1.044 -9.127 1.00 10.41 C ATOM 380 CD2 LEU A 27 -3.139 -2.339 -9.318 1.00 51.33 C ATOM 0 H LEU A 27 -1.029 -3.491 -12.308 1.00 54.31 H new ATOM 0 HA LEU A 27 -3.740 -2.616 -11.970 1.00 22.43 H new ATOM 0 HB2 LEU A 27 -1.070 -1.146 -11.819 1.00 0.34 H new ATOM 0 HB3 LEU A 27 -2.603 -0.484 -11.287 1.00 0.34 H new ATOM 0 HG LEU A 27 -1.241 -2.928 -10.102 1.00 65.41 H new ATOM 0 HD11 LEU A 27 -0.840 -1.482 -8.141 1.00 10.41 H new ATOM 0 HD12 LEU A 27 -0.024 -0.864 -9.597 1.00 10.41 H new ATOM 0 HD13 LEU A 27 -1.526 -0.100 -9.026 1.00 10.41 H new ATOM 0 HD21 LEU A 27 -2.952 -2.757 -8.329 1.00 51.33 H new ATOM 0 HD22 LEU A 27 -3.737 -1.433 -9.222 1.00 51.33 H new ATOM 0 HD23 LEU A 27 -3.679 -3.067 -9.923 1.00 51.33 H new ATOM 392 N LYS A 28 -2.082 -1.640 -14.631 1.00 52.22 N ATOM 393 CA LYS A 28 -2.174 -0.938 -15.921 1.00 71.20 C ATOM 394 C LYS A 28 -2.148 0.591 -15.718 1.00 62.32 C ATOM 395 O LYS A 28 -3.190 1.244 -15.621 1.00 75.44 O ATOM 396 CB LYS A 28 -3.444 -1.365 -16.681 1.00 50.52 C ATOM 397 CG LYS A 28 -3.523 -0.851 -18.117 1.00 40.44 C ATOM 398 CD LYS A 28 -4.878 -1.149 -18.763 1.00 23.35 C ATOM 399 CE LYS A 28 -5.207 -2.639 -18.768 1.00 32.35 C ATOM 400 NZ LYS A 28 -4.241 -3.432 -19.575 1.00 1.33 N ATOM 0 H LYS A 28 -1.230 -2.190 -14.520 1.00 52.22 H new ATOM 0 HA LYS A 28 -1.306 -1.214 -16.520 1.00 71.20 H new ATOM 0 HB2 LYS A 28 -3.496 -2.454 -16.694 1.00 50.52 H new ATOM 0 HB3 LYS A 28 -4.317 -1.011 -16.133 1.00 50.52 H new ATOM 0 HG2 LYS A 28 -3.346 0.225 -18.127 1.00 40.44 H new ATOM 0 HG3 LYS A 28 -2.731 -1.309 -18.709 1.00 40.44 H new ATOM 0 HD2 LYS A 28 -5.659 -0.609 -18.227 1.00 23.35 H new ATOM 0 HD3 LYS A 28 -4.878 -0.776 -19.787 1.00 23.35 H new ATOM 0 HE2 LYS A 28 -5.211 -3.011 -17.743 1.00 32.35 H new ATOM 0 HE3 LYS A 28 -6.212 -2.785 -19.164 1.00 32.35 H new ATOM 0 HZ1 LYS A 28 -4.536 -4.429 -19.589 1.00 1.33 H new ATOM 0 HZ2 LYS A 28 -4.217 -3.064 -20.548 1.00 1.33 H new ATOM 0 HZ3 LYS A 28 -3.293 -3.358 -19.154 1.00 1.33 H new ATOM 414 N VAL A 29 -0.944 1.154 -15.638 1.00 52.15 N ATOM 415 CA VAL A 29 -0.768 2.581 -15.329 1.00 21.34 C ATOM 416 C VAL A 29 -0.391 3.403 -16.578 1.00 33.32 C ATOM 417 O VAL A 29 0.243 2.894 -17.506 1.00 75.25 O ATOM 418 CB VAL A 29 0.322 2.772 -14.235 1.00 44.14 C ATOM 419 CG1 VAL A 29 1.680 2.273 -14.725 1.00 73.41 C ATOM 420 CG2 VAL A 29 0.413 4.232 -13.784 1.00 13.21 C ATOM 0 H VAL A 29 -0.071 0.647 -15.782 1.00 52.15 H new ATOM 0 HA VAL A 29 -1.727 2.946 -14.961 1.00 21.34 H new ATOM 0 HB VAL A 29 0.028 2.175 -13.372 1.00 44.14 H new ATOM 0 HG11 VAL A 29 2.425 2.418 -13.942 1.00 73.41 H new ATOM 0 HG12 VAL A 29 1.612 1.213 -14.969 1.00 73.41 H new ATOM 0 HG13 VAL A 29 1.974 2.832 -15.613 1.00 73.41 H new ATOM 0 HG21 VAL A 29 1.184 4.329 -13.020 1.00 13.21 H new ATOM 0 HG22 VAL A 29 0.666 4.861 -14.637 1.00 13.21 H new ATOM 0 HG23 VAL A 29 -0.547 4.547 -13.374 1.00 13.21 H new ATOM 430 N ALA A 30 -0.799 4.673 -16.599 1.00 11.30 N ATOM 431 CA ALA A 30 -0.441 5.586 -17.688 1.00 33.41 C ATOM 432 C ALA A 30 1.039 5.993 -17.601 1.00 13.11 C ATOM 433 O ALA A 30 1.474 6.550 -16.589 1.00 70.44 O ATOM 434 CB ALA A 30 -1.333 6.822 -17.653 1.00 41.33 C ATOM 0 H ALA A 30 -1.379 5.094 -15.873 1.00 11.30 H new ATOM 0 HA ALA A 30 -0.594 5.066 -18.634 1.00 33.41 H new ATOM 0 HB1 ALA A 30 -1.057 7.493 -18.467 1.00 41.33 H new ATOM 0 HB2 ALA A 30 -2.375 6.522 -17.767 1.00 41.33 H new ATOM 0 HB3 ALA A 30 -1.205 7.336 -16.700 1.00 41.33 H new ATOM 440 N GLN A 31 1.800 5.715 -18.665 1.00 54.13 N ATOM 441 CA GLN A 31 3.245 5.993 -18.700 1.00 54.43 C ATOM 442 C GLN A 31 3.983 5.186 -17.614 1.00 1.31 C ATOM 443 O GLN A 31 4.313 5.704 -16.546 1.00 3.41 O ATOM 444 CB GLN A 31 3.514 7.501 -18.549 1.00 53.14 C ATOM 445 CG GLN A 31 2.888 8.348 -19.658 1.00 64.43 C ATOM 446 CD GLN A 31 3.023 9.849 -19.431 1.00 11.32 C ATOM 447 OE1 GLN A 31 3.004 10.277 -18.182 1.00 54.53 O flip ATOM 448 NE2 GLN A 31 3.122 10.626 -20.378 1.00 53.41 N flip ATOM 0 H GLN A 31 1.438 5.294 -19.521 1.00 54.13 H new ATOM 0 HA GLN A 31 3.630 5.679 -19.670 1.00 54.43 H new ATOM 0 HB2 GLN A 31 3.129 7.836 -17.586 1.00 53.14 H new ATOM 0 HB3 GLN A 31 4.591 7.670 -18.538 1.00 53.14 H new ATOM 0 HG2 GLN A 31 3.355 8.090 -20.608 1.00 64.43 H new ATOM 0 HG3 GLN A 31 1.831 8.096 -19.743 1.00 64.43 H new ATOM 0 HE21 GLN A 31 3.134 10.267 -21.333 1.00 53.41 H new ATOM 0 HE22 GLN A 31 3.192 11.629 -20.209 1.00 53.41 H new ATOM 457 N ALA A 32 4.240 3.911 -17.915 1.00 55.15 N ATOM 458 CA ALA A 32 4.764 2.946 -16.933 1.00 43.52 C ATOM 459 C ALA A 32 6.066 3.401 -16.255 1.00 55.03 C ATOM 460 O ALA A 32 6.282 3.135 -15.075 1.00 14.23 O ATOM 461 CB ALA A 32 4.973 1.591 -17.600 1.00 2.24 C ATOM 0 H ALA A 32 4.093 3.514 -18.843 1.00 55.15 H new ATOM 0 HA ALA A 32 4.016 2.872 -16.144 1.00 43.52 H new ATOM 0 HB1 ALA A 32 5.361 0.882 -16.869 1.00 2.24 H new ATOM 0 HB2 ALA A 32 4.023 1.227 -17.990 1.00 2.24 H new ATOM 0 HB3 ALA A 32 5.686 1.694 -18.418 1.00 2.24 H new ATOM 467 N GLU A 33 6.931 4.080 -16.998 1.00 61.22 N ATOM 468 CA GLU A 33 8.232 4.511 -16.468 1.00 31.42 C ATOM 469 C GLU A 33 8.116 5.774 -15.598 1.00 54.24 C ATOM 470 O GLU A 33 8.970 6.034 -14.754 1.00 4.13 O ATOM 471 CB GLU A 33 9.212 4.781 -17.617 1.00 34.32 C ATOM 472 CG GLU A 33 9.352 3.623 -18.597 1.00 5.33 C ATOM 473 CD GLU A 33 10.464 3.846 -19.609 1.00 11.15 C ATOM 474 OE1 GLU A 33 10.476 4.910 -20.265 1.00 20.11 O ATOM 475 OE2 GLU A 33 11.337 2.964 -19.742 1.00 11.33 O ATOM 0 H GLU A 33 6.762 4.347 -17.968 1.00 61.22 H new ATOM 0 HA GLU A 33 8.603 3.700 -15.841 1.00 31.42 H new ATOM 0 HB2 GLU A 33 8.883 5.666 -18.161 1.00 34.32 H new ATOM 0 HB3 GLU A 33 10.192 5.010 -17.199 1.00 34.32 H new ATOM 0 HG2 GLU A 33 9.548 2.705 -18.043 1.00 5.33 H new ATOM 0 HG3 GLU A 33 8.409 3.482 -19.124 1.00 5.33 H new ATOM 482 N TYR A 34 7.058 6.548 -15.801 1.00 44.43 N ATOM 483 CA TYR A 34 6.928 7.866 -15.162 1.00 44.14 C ATOM 484 C TYR A 34 6.291 7.783 -13.768 1.00 22.03 C ATOM 485 O TYR A 34 6.316 8.756 -13.012 1.00 72.14 O ATOM 486 CB TYR A 34 6.124 8.808 -16.066 1.00 52.43 C ATOM 487 CG TYR A 34 6.808 9.089 -17.393 1.00 42.31 C ATOM 488 CD1 TYR A 34 6.983 8.078 -18.334 1.00 62.03 C ATOM 489 CD2 TYR A 34 7.289 10.360 -17.698 1.00 32.35 C ATOM 490 CE1 TYR A 34 7.615 8.320 -19.535 1.00 44.33 C ATOM 491 CE2 TYR A 34 7.923 10.608 -18.900 1.00 12.23 C ATOM 492 CZ TYR A 34 8.082 9.587 -19.815 1.00 71.04 C ATOM 493 OH TYR A 34 8.714 9.831 -21.012 1.00 34.41 O ATOM 0 H TYR A 34 6.274 6.293 -16.401 1.00 44.43 H new ATOM 0 HA TYR A 34 7.934 8.263 -15.025 1.00 44.14 H new ATOM 0 HB2 TYR A 34 5.143 8.371 -16.255 1.00 52.43 H new ATOM 0 HB3 TYR A 34 5.958 9.750 -15.543 1.00 52.43 H new ATOM 0 HD1 TYR A 34 6.617 7.085 -18.119 1.00 62.03 H new ATOM 0 HD2 TYR A 34 7.165 11.162 -16.986 1.00 32.35 H new ATOM 0 HE1 TYR A 34 7.744 7.523 -20.252 1.00 44.33 H new ATOM 0 HE2 TYR A 34 8.293 11.598 -19.123 1.00 12.23 H new ATOM 0 HH TYR A 34 8.981 10.773 -21.055 1.00 34.41 H new ATOM 503 N VAL A 35 5.731 6.627 -13.426 1.00 64.54 N ATOM 504 CA VAL A 35 5.141 6.424 -12.098 1.00 43.44 C ATOM 505 C VAL A 35 6.224 6.133 -11.041 1.00 41.32 C ATOM 506 O VAL A 35 7.116 5.308 -11.250 1.00 21.11 O ATOM 507 CB VAL A 35 4.089 5.280 -12.101 1.00 31.31 C ATOM 508 CG1 VAL A 35 4.706 3.954 -12.540 1.00 54.42 C ATOM 509 CG2 VAL A 35 3.430 5.148 -10.727 1.00 5.13 C ATOM 0 H VAL A 35 5.671 5.817 -14.043 1.00 64.54 H new ATOM 0 HA VAL A 35 4.635 7.354 -11.837 1.00 43.44 H new ATOM 0 HB VAL A 35 3.319 5.539 -12.827 1.00 31.31 H new ATOM 0 HG11 VAL A 35 3.942 3.176 -12.530 1.00 54.42 H new ATOM 0 HG12 VAL A 35 5.108 4.056 -13.548 1.00 54.42 H new ATOM 0 HG13 VAL A 35 5.509 3.682 -11.855 1.00 54.42 H new ATOM 0 HG21 VAL A 35 2.697 4.342 -10.751 1.00 5.13 H new ATOM 0 HG22 VAL A 35 4.190 4.925 -9.979 1.00 5.13 H new ATOM 0 HG23 VAL A 35 2.932 6.083 -10.471 1.00 5.13 H new ATOM 519 N THR A 36 6.154 6.833 -9.910 1.00 13.33 N ATOM 520 CA THR A 36 7.124 6.650 -8.817 1.00 70.44 C ATOM 521 C THR A 36 6.449 6.110 -7.554 1.00 65.35 C ATOM 522 O THR A 36 5.451 6.664 -7.091 1.00 12.03 O ATOM 523 CB THR A 36 7.847 7.976 -8.463 1.00 62.30 C ATOM 524 OG1 THR A 36 8.626 8.431 -9.582 1.00 30.35 O ATOM 525 CG2 THR A 36 8.758 7.812 -7.247 1.00 32.44 C ATOM 0 H THR A 36 5.438 7.534 -9.721 1.00 13.33 H new ATOM 0 HA THR A 36 7.856 5.927 -9.177 1.00 70.44 H new ATOM 0 HB THR A 36 7.080 8.712 -8.222 1.00 62.30 H new ATOM 0 HG1 THR A 36 9.076 9.269 -9.348 1.00 30.35 H new ATOM 0 HG21 THR A 36 9.248 8.761 -7.029 1.00 32.44 H new ATOM 0 HG22 THR A 36 8.164 7.504 -6.387 1.00 32.44 H new ATOM 0 HG23 THR A 36 9.513 7.054 -7.457 1.00 32.44 H new ATOM 533 N VAL A 37 7.000 5.028 -7.004 1.00 62.44 N ATOM 534 CA VAL A 37 6.494 4.441 -5.757 1.00 40.23 C ATOM 535 C VAL A 37 7.646 4.031 -4.826 1.00 34.51 C ATOM 536 O VAL A 37 8.682 3.531 -5.275 1.00 31.10 O ATOM 537 CB VAL A 37 5.595 3.197 -6.023 1.00 35.22 C ATOM 538 CG1 VAL A 37 4.349 3.575 -6.823 1.00 74.30 C ATOM 539 CG2 VAL A 37 6.379 2.094 -6.737 1.00 53.41 C ATOM 0 H VAL A 37 7.800 4.536 -7.402 1.00 62.44 H new ATOM 0 HA VAL A 37 5.894 5.213 -5.276 1.00 40.23 H new ATOM 0 HB VAL A 37 5.271 2.813 -5.056 1.00 35.22 H new ATOM 0 HG11 VAL A 37 3.742 2.686 -6.993 1.00 74.30 H new ATOM 0 HG12 VAL A 37 3.768 4.310 -6.266 1.00 74.30 H new ATOM 0 HG13 VAL A 37 4.647 3.999 -7.782 1.00 74.30 H new ATOM 0 HG21 VAL A 37 5.727 1.238 -6.910 1.00 53.41 H new ATOM 0 HG22 VAL A 37 6.747 2.469 -7.692 1.00 53.41 H new ATOM 0 HG23 VAL A 37 7.223 1.788 -6.118 1.00 53.41 H new ATOM 549 N GLU A 38 7.469 4.252 -3.529 1.00 72.35 N ATOM 550 CA GLU A 38 8.434 3.791 -2.529 1.00 1.41 C ATOM 551 C GLU A 38 7.822 2.666 -1.686 1.00 53.20 C ATOM 552 O GLU A 38 6.872 2.873 -0.931 1.00 62.51 O ATOM 553 CB GLU A 38 8.936 4.944 -1.632 1.00 60.34 C ATOM 554 CG GLU A 38 7.847 5.859 -1.078 1.00 23.34 C ATOM 555 CD GLU A 38 7.333 6.853 -2.109 1.00 12.55 C ATOM 556 OE1 GLU A 38 8.056 7.830 -2.415 1.00 1.24 O ATOM 557 OE2 GLU A 38 6.210 6.665 -2.616 1.00 74.31 O ATOM 0 H GLU A 38 6.666 4.748 -3.141 1.00 72.35 H new ATOM 0 HA GLU A 38 9.303 3.403 -3.060 1.00 1.41 H new ATOM 0 HB2 GLU A 38 9.490 4.517 -0.796 1.00 60.34 H new ATOM 0 HB3 GLU A 38 9.639 5.549 -2.205 1.00 60.34 H new ATOM 0 HG2 GLU A 38 7.016 5.252 -0.719 1.00 23.34 H new ATOM 0 HG3 GLU A 38 8.238 6.403 -0.218 1.00 23.34 H new ATOM 564 N LEU A 39 8.371 1.468 -1.829 1.00 42.44 N ATOM 565 CA LEU A 39 7.788 0.281 -1.213 1.00 15.13 C ATOM 566 C LEU A 39 8.048 0.225 0.296 1.00 60.40 C ATOM 567 O LEU A 39 9.166 -0.050 0.736 1.00 73.04 O ATOM 568 CB LEU A 39 8.333 -0.987 -1.878 1.00 74.35 C ATOM 569 CG LEU A 39 7.683 -2.293 -1.400 1.00 43.53 C ATOM 570 CD1 LEU A 39 6.190 -2.281 -1.705 1.00 13.34 C ATOM 571 CD2 LEU A 39 8.360 -3.504 -2.037 1.00 32.12 C ATOM 0 H LEU A 39 9.220 1.291 -2.366 1.00 42.44 H new ATOM 0 HA LEU A 39 6.710 0.340 -1.363 1.00 15.13 H new ATOM 0 HB2 LEU A 39 8.196 -0.903 -2.956 1.00 74.35 H new ATOM 0 HB3 LEU A 39 9.406 -1.044 -1.696 1.00 74.35 H new ATOM 0 HG LEU A 39 7.814 -2.369 -0.321 1.00 43.53 H new ATOM 0 HD11 LEU A 39 5.741 -3.213 -1.361 1.00 13.34 H new ATOM 0 HD12 LEU A 39 5.721 -1.441 -1.193 1.00 13.34 H new ATOM 0 HD13 LEU A 39 6.039 -2.181 -2.780 1.00 13.34 H new ATOM 0 HD21 LEU A 39 7.881 -4.417 -1.682 1.00 32.12 H new ATOM 0 HD22 LEU A 39 8.268 -3.444 -3.121 1.00 32.12 H new ATOM 0 HD23 LEU A 39 9.415 -3.517 -1.763 1.00 32.12 H new ATOM 583 N ASN A 40 7.010 0.518 1.075 1.00 54.25 N ATOM 584 CA ASN A 40 7.025 0.312 2.529 1.00 51.24 C ATOM 585 C ASN A 40 8.148 1.120 3.210 1.00 30.22 C ATOM 586 O ASN A 40 8.658 0.737 4.263 1.00 44.15 O ATOM 587 CB ASN A 40 7.163 -1.195 2.806 1.00 64.45 C ATOM 588 CG ASN A 40 6.872 -1.590 4.240 1.00 71.25 C ATOM 589 OD1 ASN A 40 6.152 -0.908 4.964 1.00 23.55 O ATOM 590 ND2 ASN A 40 7.405 -2.722 4.651 1.00 14.52 N ATOM 0 H ASN A 40 6.135 0.904 0.722 1.00 54.25 H new ATOM 0 HA ASN A 40 6.090 0.677 2.955 1.00 51.24 H new ATOM 0 HB2 ASN A 40 6.486 -1.738 2.146 1.00 64.45 H new ATOM 0 HB3 ASN A 40 8.176 -1.509 2.552 1.00 64.45 H new ATOM 0 HD21 ASN A 40 7.224 -3.057 5.597 1.00 14.52 H new ATOM 0 HD22 ASN A 40 7.999 -3.264 4.023 1.00 14.52 H new ATOM 597 N GLY A 41 8.519 2.248 2.601 1.00 61.23 N ATOM 598 CA GLY A 41 9.545 3.119 3.172 1.00 41.34 C ATOM 599 C GLY A 41 10.804 3.228 2.316 1.00 4.42 C ATOM 600 O GLY A 41 11.579 4.175 2.463 1.00 10.23 O ATOM 0 H GLY A 41 8.127 2.577 1.719 1.00 61.23 H new ATOM 0 HA2 GLY A 41 9.126 4.115 3.314 1.00 41.34 H new ATOM 0 HA3 GLY A 41 9.819 2.745 4.159 1.00 41.34 H new ATOM 604 N GLU A 42 11.014 2.263 1.422 1.00 71.13 N ATOM 605 CA GLU A 42 12.201 2.257 0.557 1.00 34.00 C ATOM 606 C GLU A 42 11.849 2.675 -0.881 1.00 65.51 C ATOM 607 O GLU A 42 10.862 2.212 -1.447 1.00 74.33 O ATOM 608 CB GLU A 42 12.851 0.864 0.556 1.00 53.41 C ATOM 609 CG GLU A 42 14.146 0.790 -0.251 1.00 2.25 C ATOM 610 CD GLU A 42 15.194 1.784 0.230 1.00 55.45 C ATOM 611 OE1 GLU A 42 15.898 1.481 1.219 1.00 64.51 O ATOM 612 OE2 GLU A 42 15.308 2.878 -0.363 1.00 61.54 O ATOM 0 H GLU A 42 10.382 1.476 1.275 1.00 71.13 H new ATOM 0 HA GLU A 42 12.909 2.983 0.956 1.00 34.00 H new ATOM 0 HB2 GLU A 42 13.057 0.569 1.585 1.00 53.41 H new ATOM 0 HB3 GLU A 42 12.141 0.142 0.153 1.00 53.41 H new ATOM 0 HG2 GLU A 42 14.552 -0.220 -0.187 1.00 2.25 H new ATOM 0 HG3 GLU A 42 13.926 0.980 -1.302 1.00 2.25 H new ATOM 619 N VAL A 43 12.672 3.536 -1.477 1.00 31.23 N ATOM 620 CA VAL A 43 12.405 4.059 -2.824 1.00 74.42 C ATOM 621 C VAL A 43 12.994 3.147 -3.917 1.00 41.11 C ATOM 622 O VAL A 43 14.129 2.683 -3.810 1.00 54.03 O ATOM 623 CB VAL A 43 12.965 5.498 -2.982 1.00 2.04 C ATOM 624 CG1 VAL A 43 14.476 5.532 -2.745 1.00 23.32 C ATOM 625 CG2 VAL A 43 12.608 6.069 -4.357 1.00 50.01 C ATOM 0 H VAL A 43 13.530 3.889 -1.052 1.00 31.23 H new ATOM 0 HA VAL A 43 11.322 4.083 -2.947 1.00 74.42 H new ATOM 0 HB VAL A 43 12.499 6.127 -2.223 1.00 2.04 H new ATOM 0 HG11 VAL A 43 14.840 6.553 -2.862 1.00 23.32 H new ATOM 0 HG12 VAL A 43 14.694 5.183 -1.736 1.00 23.32 H new ATOM 0 HG13 VAL A 43 14.972 4.884 -3.468 1.00 23.32 H new ATOM 0 HG21 VAL A 43 13.010 7.078 -4.447 1.00 50.01 H new ATOM 0 HG22 VAL A 43 13.036 5.437 -5.136 1.00 50.01 H new ATOM 0 HG23 VAL A 43 11.524 6.099 -4.468 1.00 50.01 H new ATOM 635 N LEU A 44 12.203 2.877 -4.961 1.00 54.13 N ATOM 636 CA LEU A 44 12.646 2.026 -6.075 1.00 4.24 C ATOM 637 C LEU A 44 12.843 2.833 -7.367 1.00 14.23 C ATOM 638 O LEU A 44 12.083 3.757 -7.668 1.00 30.21 O ATOM 639 CB LEU A 44 11.643 0.884 -6.335 1.00 43.33 C ATOM 640 CG LEU A 44 11.613 -0.250 -5.289 1.00 71.40 C ATOM 641 CD1 LEU A 44 11.069 0.234 -3.949 1.00 53.14 C ATOM 642 CD2 LEU A 44 10.796 -1.433 -5.806 1.00 50.52 C ATOM 0 H LEU A 44 11.253 3.234 -5.059 1.00 54.13 H new ATOM 0 HA LEU A 44 13.606 1.602 -5.781 1.00 4.24 H new ATOM 0 HB2 LEU A 44 10.644 1.315 -6.402 1.00 43.33 H new ATOM 0 HB3 LEU A 44 11.867 0.446 -7.308 1.00 43.33 H new ATOM 0 HG LEU A 44 12.640 -0.577 -5.127 1.00 71.40 H new ATOM 0 HD11 LEU A 44 11.063 -0.593 -3.239 1.00 53.14 H new ATOM 0 HD12 LEU A 44 11.701 1.036 -3.568 1.00 53.14 H new ATOM 0 HD13 LEU A 44 10.053 0.605 -4.082 1.00 53.14 H new ATOM 0 HD21 LEU A 44 10.785 -2.224 -5.056 1.00 50.52 H new ATOM 0 HD22 LEU A 44 9.775 -1.110 -6.007 1.00 50.52 H new ATOM 0 HD23 LEU A 44 11.244 -1.811 -6.725 1.00 50.52 H new ATOM 654 N GLU A 45 13.878 2.476 -8.123 1.00 21.55 N ATOM 655 CA GLU A 45 14.139 3.075 -9.438 1.00 74.52 C ATOM 656 C GLU A 45 13.239 2.447 -10.520 1.00 31.20 C ATOM 657 O GLU A 45 12.626 1.400 -10.298 1.00 11.31 O ATOM 658 CB GLU A 45 15.621 2.899 -9.815 1.00 74.50 C ATOM 659 CG GLU A 45 16.590 3.768 -9.011 1.00 5.24 C ATOM 660 CD GLU A 45 16.438 3.614 -7.505 1.00 74.02 C ATOM 661 OE1 GLU A 45 16.728 2.514 -6.977 1.00 32.42 O ATOM 662 OE2 GLU A 45 16.032 4.592 -6.840 1.00 23.50 O ATOM 0 H GLU A 45 14.558 1.768 -7.847 1.00 21.55 H new ATOM 0 HA GLU A 45 13.909 4.139 -9.379 1.00 74.52 H new ATOM 0 HB2 GLU A 45 15.895 1.853 -9.680 1.00 74.50 H new ATOM 0 HB3 GLU A 45 15.742 3.127 -10.874 1.00 74.50 H new ATOM 0 HG2 GLU A 45 17.612 3.514 -9.293 1.00 5.24 H new ATOM 0 HG3 GLU A 45 16.436 4.813 -9.279 1.00 5.24 H new ATOM 669 N ARG A 46 13.195 3.070 -11.696 1.00 11.33 N ATOM 670 CA ARG A 46 12.308 2.625 -12.785 1.00 12.41 C ATOM 671 C ARG A 46 12.552 1.158 -13.190 1.00 13.40 C ATOM 672 O ARG A 46 11.618 0.443 -13.548 1.00 20.32 O ATOM 673 CB ARG A 46 12.459 3.541 -14.010 1.00 13.31 C ATOM 674 CG ARG A 46 11.968 4.968 -13.767 1.00 52.44 C ATOM 675 CD ARG A 46 12.124 5.853 -15.003 1.00 24.32 C ATOM 676 NE ARG A 46 11.541 7.180 -14.795 1.00 73.00 N ATOM 677 CZ ARG A 46 11.345 8.060 -15.740 1.00 20.45 C ATOM 678 NH1 ARG A 46 11.711 7.811 -16.958 1.00 22.20 N ATOM 679 NH2 ARG A 46 10.783 9.193 -15.453 1.00 71.32 N ATOM 0 H ARG A 46 13.762 3.886 -11.926 1.00 11.33 H new ATOM 0 HA ARG A 46 11.289 2.689 -12.404 1.00 12.41 H new ATOM 0 HB2 ARG A 46 13.508 3.571 -14.304 1.00 13.31 H new ATOM 0 HB3 ARG A 46 11.906 3.112 -14.845 1.00 13.31 H new ATOM 0 HG2 ARG A 46 10.919 4.944 -13.470 1.00 52.44 H new ATOM 0 HG3 ARG A 46 12.524 5.405 -12.937 1.00 52.44 H new ATOM 0 HD2 ARG A 46 13.181 5.954 -15.247 1.00 24.32 H new ATOM 0 HD3 ARG A 46 11.644 5.374 -15.857 1.00 24.32 H new ATOM 0 HE ARG A 46 11.269 7.435 -13.846 1.00 73.00 H new ATOM 0 HH11 ARG A 46 12.156 6.922 -17.185 1.00 22.20 H new ATOM 0 HH12 ARG A 46 11.554 8.504 -17.690 1.00 22.20 H new ATOM 0 HH21 ARG A 46 10.497 9.392 -14.494 1.00 71.32 H new ATOM 0 HH22 ARG A 46 10.627 9.885 -16.186 1.00 71.32 H new ATOM 693 N GLU A 47 13.805 0.716 -13.136 1.00 15.50 N ATOM 694 CA GLU A 47 14.151 -0.674 -13.467 1.00 34.21 C ATOM 695 C GLU A 47 14.255 -1.560 -12.210 1.00 55.12 C ATOM 696 O GLU A 47 14.433 -2.775 -12.312 1.00 71.32 O ATOM 697 CB GLU A 47 15.469 -0.719 -14.255 1.00 63.25 C ATOM 698 CG GLU A 47 15.401 -0.025 -15.615 1.00 41.31 C ATOM 699 CD GLU A 47 16.703 -0.131 -16.395 1.00 23.41 C ATOM 700 OE1 GLU A 47 16.975 -1.209 -16.968 1.00 3.34 O ATOM 701 OE2 GLU A 47 17.463 0.859 -16.433 1.00 11.13 O ATOM 0 H GLU A 47 14.601 1.295 -12.867 1.00 15.50 H new ATOM 0 HA GLU A 47 13.345 -1.073 -14.083 1.00 34.21 H new ATOM 0 HB2 GLU A 47 16.253 -0.253 -13.659 1.00 63.25 H new ATOM 0 HB3 GLU A 47 15.757 -1.760 -14.403 1.00 63.25 H new ATOM 0 HG2 GLU A 47 14.594 -0.464 -16.202 1.00 41.31 H new ATOM 0 HG3 GLU A 47 15.154 1.027 -15.470 1.00 41.31 H new ATOM 708 N ALA A 48 14.127 -0.957 -11.028 1.00 2.24 N ATOM 709 CA ALA A 48 14.254 -1.699 -9.764 1.00 50.22 C ATOM 710 C ALA A 48 12.968 -2.460 -9.404 1.00 14.43 C ATOM 711 O ALA A 48 12.980 -3.352 -8.555 1.00 10.42 O ATOM 712 CB ALA A 48 14.638 -0.752 -8.635 1.00 23.23 C ATOM 0 H ALA A 48 13.936 0.039 -10.915 1.00 2.24 H new ATOM 0 HA ALA A 48 15.042 -2.440 -9.901 1.00 50.22 H new ATOM 0 HB1 ALA A 48 14.729 -1.313 -7.705 1.00 23.23 H new ATOM 0 HB2 ALA A 48 15.591 -0.277 -8.867 1.00 23.23 H new ATOM 0 HB3 ALA A 48 13.869 0.013 -8.524 1.00 23.23 H new ATOM 718 N PHE A 49 11.861 -2.108 -10.060 1.00 32.12 N ATOM 719 CA PHE A 49 10.566 -2.761 -9.814 1.00 72.50 C ATOM 720 C PHE A 49 10.623 -4.276 -10.090 1.00 62.30 C ATOM 721 O PHE A 49 9.827 -5.052 -9.552 1.00 45.34 O ATOM 722 CB PHE A 49 9.475 -2.119 -10.682 1.00 65.01 C ATOM 723 CG PHE A 49 9.305 -0.634 -10.461 1.00 21.24 C ATOM 724 CD1 PHE A 49 9.234 -0.112 -9.178 1.00 2.12 C ATOM 725 CD2 PHE A 49 9.219 0.238 -11.538 1.00 3.03 C ATOM 726 CE1 PHE A 49 9.081 1.246 -8.973 1.00 3.34 C ATOM 727 CE2 PHE A 49 9.066 1.597 -11.337 1.00 23.14 C ATOM 728 CZ PHE A 49 8.997 2.101 -10.053 1.00 73.00 C ATOM 0 H PHE A 49 11.831 -1.374 -10.767 1.00 32.12 H new ATOM 0 HA PHE A 49 10.327 -2.621 -8.760 1.00 72.50 H new ATOM 0 HB2 PHE A 49 9.711 -2.295 -11.732 1.00 65.01 H new ATOM 0 HB3 PHE A 49 8.526 -2.616 -10.481 1.00 65.01 H new ATOM 0 HD1 PHE A 49 9.299 -0.775 -8.328 1.00 2.12 H new ATOM 0 HD2 PHE A 49 9.272 -0.150 -12.544 1.00 3.03 H new ATOM 0 HE1 PHE A 49 9.027 1.638 -7.968 1.00 3.34 H new ATOM 0 HE2 PHE A 49 9.000 2.264 -12.184 1.00 23.14 H new ATOM 0 HZ PHE A 49 8.877 3.163 -9.894 1.00 73.00 H new ATOM 738 N ASP A 50 11.557 -4.685 -10.943 1.00 31.52 N ATOM 739 CA ASP A 50 11.770 -6.104 -11.247 1.00 13.23 C ATOM 740 C ASP A 50 12.570 -6.813 -10.140 1.00 32.40 C ATOM 741 O ASP A 50 12.393 -8.007 -9.901 1.00 64.14 O ATOM 742 CB ASP A 50 12.510 -6.240 -12.581 1.00 25.42 C ATOM 743 CG ASP A 50 11.715 -5.672 -13.739 1.00 2.24 C ATOM 744 OD1 ASP A 50 11.732 -4.437 -13.930 1.00 40.33 O ATOM 745 OD2 ASP A 50 11.056 -6.449 -14.456 1.00 12.51 O ATOM 0 H ASP A 50 12.184 -4.053 -11.441 1.00 31.52 H new ATOM 0 HA ASP A 50 10.792 -6.581 -11.310 1.00 13.23 H new ATOM 0 HB2 ASP A 50 13.470 -5.727 -12.516 1.00 25.42 H new ATOM 0 HB3 ASP A 50 12.723 -7.292 -12.770 1.00 25.42 H new ATOM 750 N ALA A 51 13.428 -6.060 -9.452 1.00 70.32 N ATOM 751 CA ALA A 51 14.372 -6.631 -8.477 1.00 22.11 C ATOM 752 C ALA A 51 13.754 -6.830 -7.081 1.00 2.21 C ATOM 753 O ALA A 51 14.469 -7.092 -6.113 1.00 61.13 O ATOM 754 CB ALA A 51 15.610 -5.742 -8.382 1.00 10.34 C ATOM 0 H ALA A 51 13.493 -5.047 -9.549 1.00 70.32 H new ATOM 0 HA ALA A 51 14.645 -7.622 -8.839 1.00 22.11 H new ATOM 0 HB1 ALA A 51 16.308 -6.166 -7.660 1.00 10.34 H new ATOM 0 HB2 ALA A 51 16.090 -5.682 -9.359 1.00 10.34 H new ATOM 0 HB3 ALA A 51 15.317 -4.743 -8.060 1.00 10.34 H new ATOM 760 N THR A 52 12.434 -6.721 -6.966 1.00 72.33 N ATOM 761 CA THR A 52 11.762 -6.911 -5.670 1.00 2.32 C ATOM 762 C THR A 52 10.427 -7.652 -5.824 1.00 20.41 C ATOM 763 O THR A 52 9.521 -7.188 -6.522 1.00 51.01 O ATOM 764 CB THR A 52 11.519 -5.559 -4.948 1.00 54.23 C ATOM 765 OG1 THR A 52 12.769 -4.878 -4.733 1.00 32.21 O ATOM 766 CG2 THR A 52 10.822 -5.768 -3.603 1.00 53.34 C ATOM 0 H THR A 52 11.808 -6.505 -7.741 1.00 72.33 H new ATOM 0 HA THR A 52 12.433 -7.520 -5.064 1.00 2.32 H new ATOM 0 HB THR A 52 10.875 -4.954 -5.586 1.00 54.23 H new ATOM 0 HG1 THR A 52 12.603 -4.026 -4.278 1.00 32.21 H new ATOM 0 HG21 THR A 52 10.665 -4.803 -3.121 1.00 53.34 H new ATOM 0 HG22 THR A 52 9.860 -6.254 -3.764 1.00 53.34 H new ATOM 0 HG23 THR A 52 11.444 -6.396 -2.965 1.00 53.34 H new ATOM 774 N THR A 53 10.318 -8.806 -5.167 1.00 53.44 N ATOM 775 CA THR A 53 9.093 -9.614 -5.201 1.00 20.23 C ATOM 776 C THR A 53 8.169 -9.270 -4.023 1.00 34.34 C ATOM 777 O THR A 53 8.447 -9.624 -2.877 1.00 60.13 O ATOM 778 CB THR A 53 9.414 -11.131 -5.156 1.00 75.04 C ATOM 779 OG1 THR A 53 10.358 -11.466 -6.189 1.00 62.01 O ATOM 780 CG2 THR A 53 8.152 -11.975 -5.326 1.00 11.15 C ATOM 0 H THR A 53 11.066 -9.207 -4.601 1.00 53.44 H new ATOM 0 HA THR A 53 8.589 -9.381 -6.139 1.00 20.23 H new ATOM 0 HB THR A 53 9.843 -11.350 -4.178 1.00 75.04 H new ATOM 0 HG1 THR A 53 10.071 -11.067 -7.037 1.00 62.01 H new ATOM 0 HG21 THR A 53 8.414 -13.032 -5.290 1.00 11.15 H new ATOM 0 HG22 THR A 53 7.451 -11.747 -4.523 1.00 11.15 H new ATOM 0 HG23 THR A 53 7.690 -11.749 -6.287 1.00 11.15 H new ATOM 788 N VAL A 54 7.074 -8.572 -4.315 1.00 71.42 N ATOM 789 CA VAL A 54 6.089 -8.195 -3.293 1.00 13.34 C ATOM 790 C VAL A 54 5.177 -9.384 -2.945 1.00 73.14 C ATOM 791 O VAL A 54 4.888 -10.228 -3.794 1.00 1.02 O ATOM 792 CB VAL A 54 5.216 -7.006 -3.777 1.00 72.22 C ATOM 793 CG1 VAL A 54 4.234 -6.558 -2.693 1.00 42.42 C ATOM 794 CG2 VAL A 54 6.096 -5.841 -4.228 1.00 24.01 C ATOM 0 H VAL A 54 6.842 -8.252 -5.255 1.00 71.42 H new ATOM 0 HA VAL A 54 6.641 -7.894 -2.403 1.00 13.34 H new ATOM 0 HB VAL A 54 4.631 -7.347 -4.631 1.00 72.22 H new ATOM 0 HG11 VAL A 54 3.638 -5.724 -3.064 1.00 42.42 H new ATOM 0 HG12 VAL A 54 3.576 -7.387 -2.433 1.00 42.42 H new ATOM 0 HG13 VAL A 54 4.787 -6.243 -1.808 1.00 42.42 H new ATOM 0 HG21 VAL A 54 5.466 -5.018 -4.564 1.00 24.01 H new ATOM 0 HG22 VAL A 54 6.714 -5.508 -3.394 1.00 24.01 H new ATOM 0 HG23 VAL A 54 6.737 -6.165 -5.048 1.00 24.01 H new ATOM 804 N LYS A 55 4.727 -9.446 -1.696 1.00 45.44 N ATOM 805 CA LYS A 55 3.878 -10.548 -1.236 1.00 4.32 C ATOM 806 C LYS A 55 2.822 -10.068 -0.228 1.00 12.35 C ATOM 807 O LYS A 55 2.671 -8.868 0.005 1.00 65.34 O ATOM 808 CB LYS A 55 4.754 -11.653 -0.631 1.00 52.30 C ATOM 809 CG LYS A 55 5.693 -11.171 0.473 1.00 52.43 C ATOM 810 CD LYS A 55 6.608 -12.291 0.962 1.00 11.31 C ATOM 811 CE LYS A 55 7.489 -12.830 -0.161 1.00 34.35 C ATOM 812 NZ LYS A 55 8.383 -13.921 0.307 1.00 54.23 N ATOM 0 H LYS A 55 4.934 -8.748 -0.982 1.00 45.44 H new ATOM 0 HA LYS A 55 3.338 -10.949 -2.094 1.00 4.32 H new ATOM 0 HB2 LYS A 55 4.109 -12.434 -0.229 1.00 52.30 H new ATOM 0 HB3 LYS A 55 5.347 -12.107 -1.425 1.00 52.30 H new ATOM 0 HG2 LYS A 55 6.297 -10.343 0.102 1.00 52.43 H new ATOM 0 HG3 LYS A 55 5.107 -10.788 1.309 1.00 52.43 H new ATOM 0 HD2 LYS A 55 7.237 -11.920 1.772 1.00 11.31 H new ATOM 0 HD3 LYS A 55 6.005 -13.101 1.372 1.00 11.31 H new ATOM 0 HE2 LYS A 55 6.859 -13.200 -0.970 1.00 34.35 H new ATOM 0 HE3 LYS A 55 8.091 -12.019 -0.571 1.00 34.35 H new ATOM 0 HZ1 LYS A 55 8.964 -14.258 -0.487 1.00 54.23 H new ATOM 0 HZ2 LYS A 55 9.002 -13.563 1.062 1.00 54.23 H new ATOM 0 HZ3 LYS A 55 7.809 -14.707 0.674 1.00 54.23 H new ATOM 826 N ASP A 56 2.087 -11.013 0.361 1.00 32.24 N ATOM 827 CA ASP A 56 1.005 -10.684 1.291 1.00 55.51 C ATOM 828 C ASP A 56 1.547 -10.048 2.583 1.00 23.43 C ATOM 829 O ASP A 56 2.235 -10.698 3.376 1.00 14.23 O ATOM 830 CB ASP A 56 0.195 -11.946 1.612 1.00 43.41 C ATOM 831 CG ASP A 56 -1.152 -11.627 2.231 1.00 30.54 C ATOM 832 OD1 ASP A 56 -1.216 -11.381 3.450 1.00 25.02 O ATOM 833 OD2 ASP A 56 -2.156 -11.599 1.491 1.00 41.43 O ATOM 0 H ASP A 56 2.221 -12.013 0.210 1.00 32.24 H new ATOM 0 HA ASP A 56 0.355 -9.951 0.813 1.00 55.51 H new ATOM 0 HB2 ASP A 56 0.045 -12.520 0.698 1.00 43.41 H new ATOM 0 HB3 ASP A 56 0.765 -12.576 2.294 1.00 43.41 H new ATOM 838 N GLY A 57 1.235 -8.770 2.782 1.00 34.11 N ATOM 839 CA GLY A 57 1.682 -8.058 3.974 1.00 53.23 C ATOM 840 C GLY A 57 2.833 -7.095 3.698 1.00 65.12 C ATOM 841 O GLY A 57 3.942 -7.272 4.213 1.00 75.23 O ATOM 0 H GLY A 57 0.678 -8.210 2.137 1.00 34.11 H new ATOM 0 HA2 GLY A 57 0.844 -7.502 4.394 1.00 53.23 H new ATOM 0 HA3 GLY A 57 1.994 -8.782 4.727 1.00 53.23 H new ATOM 845 N ASP A 58 2.572 -6.084 2.874 1.00 75.12 N ATOM 846 CA ASP A 58 3.568 -5.051 2.568 1.00 74.22 C ATOM 847 C ASP A 58 2.858 -3.740 2.161 1.00 42.45 C ATOM 848 O ASP A 58 1.639 -3.716 1.994 1.00 75.35 O ATOM 849 CB ASP A 58 4.510 -5.538 1.456 1.00 42.52 C ATOM 850 CG ASP A 58 5.882 -4.887 1.530 1.00 3.05 C ATOM 851 OD1 ASP A 58 6.018 -3.724 1.116 1.00 4.30 O ATOM 852 OD2 ASP A 58 6.831 -5.539 2.015 1.00 50.24 O ATOM 0 H ASP A 58 1.677 -5.954 2.403 1.00 75.12 H new ATOM 0 HA ASP A 58 4.168 -4.854 3.457 1.00 74.22 H new ATOM 0 HB2 ASP A 58 4.620 -6.620 1.526 1.00 42.52 H new ATOM 0 HB3 ASP A 58 4.062 -5.325 0.485 1.00 42.52 H new ATOM 857 N ALA A 59 3.611 -2.655 1.996 1.00 62.11 N ATOM 858 CA ALA A 59 3.013 -1.339 1.733 1.00 31.44 C ATOM 859 C ALA A 59 3.528 -0.699 0.432 1.00 32.44 C ATOM 860 O ALA A 59 4.565 -0.042 0.419 1.00 54.41 O ATOM 861 CB ALA A 59 3.268 -0.410 2.917 1.00 34.33 C ATOM 0 H ALA A 59 4.630 -2.655 2.038 1.00 62.11 H new ATOM 0 HA ALA A 59 1.941 -1.491 1.604 1.00 31.44 H new ATOM 0 HB1 ALA A 59 2.823 0.565 2.717 1.00 34.33 H new ATOM 0 HB2 ALA A 59 2.822 -0.835 3.816 1.00 34.33 H new ATOM 0 HB3 ALA A 59 4.342 -0.295 3.064 1.00 34.33 H new ATOM 867 N VAL A 60 2.797 -0.893 -0.663 1.00 22.03 N ATOM 868 CA VAL A 60 3.129 -0.248 -1.937 1.00 35.13 C ATOM 869 C VAL A 60 2.445 1.131 -2.048 1.00 4.04 C ATOM 870 O VAL A 60 1.274 1.241 -2.416 1.00 63.23 O ATOM 871 CB VAL A 60 2.754 -1.151 -3.150 1.00 1.13 C ATOM 872 CG1 VAL A 60 1.290 -1.589 -3.093 1.00 24.30 C ATOM 873 CG2 VAL A 60 3.063 -0.444 -4.470 1.00 34.30 C ATOM 0 H VAL A 60 1.971 -1.491 -0.697 1.00 22.03 H new ATOM 0 HA VAL A 60 4.208 -0.099 -1.959 1.00 35.13 H new ATOM 0 HB VAL A 60 3.367 -2.051 -3.093 1.00 1.13 H new ATOM 0 HG11 VAL A 60 1.064 -2.217 -3.955 1.00 24.30 H new ATOM 0 HG12 VAL A 60 1.114 -2.153 -2.177 1.00 24.30 H new ATOM 0 HG13 VAL A 60 0.646 -0.709 -3.107 1.00 24.30 H new ATOM 0 HG21 VAL A 60 2.793 -1.094 -5.303 1.00 34.30 H new ATOM 0 HG22 VAL A 60 2.489 0.481 -4.530 1.00 34.30 H new ATOM 0 HG23 VAL A 60 4.127 -0.214 -4.519 1.00 34.30 H new ATOM 883 N GLU A 61 3.179 2.182 -1.696 1.00 32.11 N ATOM 884 CA GLU A 61 2.626 3.540 -1.684 1.00 13.23 C ATOM 885 C GLU A 61 2.588 4.143 -3.097 1.00 15.24 C ATOM 886 O GLU A 61 3.609 4.552 -3.646 1.00 53.14 O ATOM 887 CB GLU A 61 3.434 4.433 -0.727 1.00 24.33 C ATOM 888 CG GLU A 61 3.602 3.824 0.670 1.00 13.40 C ATOM 889 CD GLU A 61 4.195 4.780 1.698 1.00 73.15 C ATOM 890 OE1 GLU A 61 4.986 5.668 1.322 1.00 23.40 O ATOM 891 OE2 GLU A 61 3.866 4.645 2.897 1.00 31.22 O ATOM 0 H GLU A 61 4.158 2.124 -1.415 1.00 32.11 H new ATOM 0 HA GLU A 61 1.598 3.485 -1.326 1.00 13.23 H new ATOM 0 HB2 GLU A 61 4.419 4.617 -1.157 1.00 24.33 H new ATOM 0 HB3 GLU A 61 2.939 5.400 -0.638 1.00 24.33 H new ATOM 0 HG2 GLU A 61 2.630 3.483 1.025 1.00 13.40 H new ATOM 0 HG3 GLU A 61 4.241 2.944 0.597 1.00 13.40 H new ATOM 898 N PHE A 62 1.394 4.165 -3.686 1.00 43.25 N ATOM 899 CA PHE A 62 1.200 4.677 -5.046 1.00 40.43 C ATOM 900 C PHE A 62 0.849 6.176 -5.024 1.00 72.53 C ATOM 901 O PHE A 62 -0.246 6.557 -4.604 1.00 41.11 O ATOM 902 CB PHE A 62 0.085 3.873 -5.733 1.00 42.25 C ATOM 903 CG PHE A 62 -0.042 4.127 -7.214 1.00 25.14 C ATOM 904 CD1 PHE A 62 0.668 3.357 -8.124 1.00 30.30 C ATOM 905 CD2 PHE A 62 -0.878 5.125 -7.697 1.00 50.23 C ATOM 906 CE1 PHE A 62 0.548 3.578 -9.481 1.00 63.14 C ATOM 907 CE2 PHE A 62 -0.999 5.350 -9.054 1.00 63.33 C ATOM 908 CZ PHE A 62 -0.286 4.576 -9.947 1.00 74.30 C ATOM 0 H PHE A 62 0.539 3.832 -3.241 1.00 43.25 H new ATOM 0 HA PHE A 62 2.128 4.563 -5.606 1.00 40.43 H new ATOM 0 HB2 PHE A 62 0.268 2.810 -5.573 1.00 42.25 H new ATOM 0 HB3 PHE A 62 -0.865 4.109 -5.253 1.00 42.25 H new ATOM 0 HD1 PHE A 62 1.322 2.576 -7.766 1.00 30.30 H new ATOM 0 HD2 PHE A 62 -1.440 5.732 -7.003 1.00 50.23 H new ATOM 0 HE1 PHE A 62 1.106 2.971 -10.179 1.00 63.14 H new ATOM 0 HE2 PHE A 62 -1.651 6.131 -9.416 1.00 63.33 H new ATOM 0 HZ PHE A 62 -0.380 4.750 -11.009 1.00 74.30 H new ATOM 918 N LEU A 63 1.779 7.017 -5.470 1.00 73.14 N ATOM 919 CA LEU A 63 1.590 8.474 -5.441 1.00 64.41 C ATOM 920 C LEU A 63 0.577 8.952 -6.503 1.00 32.12 C ATOM 921 O LEU A 63 0.447 8.354 -7.572 1.00 14.20 O ATOM 922 CB LEU A 63 2.940 9.176 -5.639 1.00 31.32 C ATOM 923 CG LEU A 63 4.040 8.765 -4.645 1.00 71.30 C ATOM 924 CD1 LEU A 63 5.332 9.529 -4.917 1.00 61.04 C ATOM 925 CD2 LEU A 63 3.582 8.976 -3.203 1.00 54.53 C ATOM 0 H LEU A 63 2.674 6.719 -5.857 1.00 73.14 H new ATOM 0 HA LEU A 63 1.180 8.735 -4.466 1.00 64.41 H new ATOM 0 HB2 LEU A 63 3.292 8.974 -6.651 1.00 31.32 H new ATOM 0 HB3 LEU A 63 2.787 10.253 -5.563 1.00 31.32 H new ATOM 0 HG LEU A 63 4.237 7.702 -4.785 1.00 71.30 H new ATOM 0 HD11 LEU A 63 6.094 9.221 -4.201 1.00 61.04 H new ATOM 0 HD12 LEU A 63 5.676 9.314 -5.929 1.00 61.04 H new ATOM 0 HD13 LEU A 63 5.150 10.599 -4.816 1.00 61.04 H new ATOM 0 HD21 LEU A 63 4.378 8.678 -2.521 1.00 54.53 H new ATOM 0 HD22 LEU A 63 3.346 10.029 -3.047 1.00 54.53 H new ATOM 0 HD23 LEU A 63 2.695 8.373 -3.011 1.00 54.53 H new