USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 420 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 43 LYS NZ :NH3+ -172:sc= 0.558 (180deg=-0.0825) USER MOD Set 1.2: A 50 GLN : amide:sc= 0.7 K(o=1.3,f=-1.6) USER MOD Set 2.1: A 16 GLN :FLIP amide:sc= -0.155 F(o=-1.9!,f=0.93) USER MOD Set 2.2: A 24 THR OG1 : rot -93:sc= 1.09 USER MOD Single : A 1 MET CE :methyl 163:sc= -0.0796 (180deg=-0.525) USER MOD Single : A 1 MET N :NH3+ -144:sc= 0.0385 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc=0.000537 USER MOD Single : A 6 LYS NZ :NH3+ -146:sc= 2.39 (180deg=1.69) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -116:sc= 1.26 USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.0565 (180deg=-0.362) USER MOD Single : A 19 SER OG : rot 100:sc= 0.876 USER MOD Single : A 25 MET CE :methyl 138:sc= -0.22 (180deg=-1.8) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 145:sc= 1.31 (180deg=0.362) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -4.12! C(o=-6.1!,f=-4.1!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -1.08 X(o=-1.1,f=-1.3) USER MOD Single : A 39 LYS NZ :NH3+ -162:sc= -0.0745 (180deg=-0.416) USER MOD Single : A 47 ASN : amide:sc= -2.6 K(o=-2.6,f=-3.7) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 163:sc= -0.152 (180deg=-0.628) USER MOD Single : A 60 LYS NZ :NH3+ -163:sc= 1.47 (180deg=1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -16.185 -4.916 -3.610 1.00 5.28 N ATOM 2 CA MET A 1 -16.239 -5.935 -2.538 1.00 5.50 C ATOM 3 C MET A 1 -15.044 -5.786 -1.602 1.00 5.05 C ATOM 4 O MET A 1 -15.182 -5.292 -0.486 1.00 5.82 O ATOM 5 CB MET A 1 -16.275 -7.344 -3.141 1.00 5.68 C ATOM 6 CG MET A 1 -16.378 -8.453 -2.106 1.00 5.70 C ATOM 7 SD MET A 1 -17.899 -8.368 -1.141 1.00 6.67 S ATOM 8 CE MET A 1 -19.133 -8.636 -2.415 1.00 7.40 C ATOM 0 H1 MET A 1 -17.149 -4.600 -3.838 1.00 5.28 H new ATOM 0 H2 MET A 1 -15.621 -4.103 -3.288 1.00 5.28 H new ATOM 0 H3 MET A 1 -15.746 -5.328 -4.458 1.00 5.28 H new ATOM 0 HA MET A 1 -17.151 -5.783 -1.961 1.00 5.50 H new ATOM 0 HB2 MET A 1 -17.123 -7.416 -3.822 1.00 5.68 H new ATOM 0 HB3 MET A 1 -15.375 -7.498 -3.736 1.00 5.68 H new ATOM 0 HG2 MET A 1 -16.325 -9.419 -2.608 1.00 5.70 H new ATOM 0 HG3 MET A 1 -15.522 -8.397 -1.433 1.00 5.70 H new ATOM 0 HE1 MET A 1 -20.081 -8.910 -1.952 1.00 7.40 H new ATOM 0 HE2 MET A 1 -19.263 -7.721 -2.994 1.00 7.40 H new ATOM 0 HE3 MET A 1 -18.806 -9.439 -3.075 1.00 7.40 H new ATOM 18 N ASP A 2 -13.862 -6.185 -2.064 1.00 4.11 N ATOM 19 CA ASP A 2 -12.662 -6.112 -1.221 1.00 4.14 C ATOM 20 C ASP A 2 -11.429 -5.764 -2.058 1.00 3.60 C ATOM 21 O ASP A 2 -10.295 -5.994 -1.650 1.00 4.11 O ATOM 22 CB ASP A 2 -12.442 -7.422 -0.426 1.00 4.65 C ATOM 23 CG ASP A 2 -11.363 -7.288 0.634 1.00 4.95 C ATOM 24 OD1 ASP A 2 -11.446 -6.357 1.463 1.00 5.34 O ATOM 25 OD2 ASP A 2 -10.437 -8.123 0.655 1.00 5.15 O ATOM 0 H ASP A 2 -13.705 -6.557 -3.001 1.00 4.11 H new ATOM 0 HA ASP A 2 -12.818 -5.314 -0.495 1.00 4.14 H new ATOM 0 HB2 ASP A 2 -13.378 -7.716 0.049 1.00 4.65 H new ATOM 0 HB3 ASP A 2 -12.170 -8.220 -1.117 1.00 4.65 H new ATOM 29 N GLU A 3 -11.667 -5.141 -3.208 1.00 3.12 N ATOM 30 CA GLU A 3 -10.578 -4.673 -4.080 1.00 3.24 C ATOM 31 C GLU A 3 -11.114 -3.783 -5.205 1.00 4.03 C ATOM 32 O GLU A 3 -10.822 -2.586 -5.225 1.00 4.38 O ATOM 33 CB GLU A 3 -9.659 -5.811 -4.610 1.00 2.84 C ATOM 34 CG GLU A 3 -10.315 -7.150 -4.955 1.00 2.76 C ATOM 35 CD GLU A 3 -11.093 -7.128 -6.248 1.00 3.28 C ATOM 36 OE1 GLU A 3 -10.471 -7.208 -7.322 1.00 3.70 O ATOM 37 OE2 GLU A 3 -12.335 -7.013 -6.201 1.00 3.72 O ATOM 0 H GLU A 3 -12.603 -4.945 -3.564 1.00 3.12 H new ATOM 0 HA GLU A 3 -9.928 -4.064 -3.452 1.00 3.24 H new ATOM 0 HB2 GLU A 3 -9.153 -5.445 -5.503 1.00 2.84 H new ATOM 0 HB3 GLU A 3 -8.889 -5.997 -3.861 1.00 2.84 H new ATOM 0 HG2 GLU A 3 -9.543 -7.917 -5.018 1.00 2.76 H new ATOM 0 HG3 GLU A 3 -10.984 -7.437 -4.143 1.00 2.76 H new ATOM 42 N THR A 4 -11.895 -4.340 -6.124 1.00 4.66 N ATOM 43 CA THR A 4 -12.614 -3.523 -7.104 1.00 5.58 C ATOM 44 C THR A 4 -13.765 -2.784 -6.414 1.00 5.33 C ATOM 45 O THR A 4 -14.938 -3.040 -6.685 1.00 6.06 O ATOM 46 CB THR A 4 -13.189 -4.365 -8.270 1.00 6.42 C ATOM 47 OG1 THR A 4 -12.319 -5.469 -8.567 1.00 6.48 O ATOM 48 CG2 THR A 4 -13.345 -3.506 -9.517 1.00 7.49 C ATOM 0 H THR A 4 -12.048 -5.344 -6.214 1.00 4.66 H new ATOM 0 HA THR A 4 -11.895 -2.818 -7.522 1.00 5.58 H new ATOM 0 HB THR A 4 -14.165 -4.744 -7.965 1.00 6.42 H new ATOM 0 HG1 THR A 4 -12.696 -5.993 -9.304 1.00 6.48 H new ATOM 0 HG21 THR A 4 -13.750 -4.112 -10.328 1.00 7.49 H new ATOM 0 HG22 THR A 4 -14.024 -2.680 -9.307 1.00 7.49 H new ATOM 0 HG23 THR A 4 -12.373 -3.111 -9.810 1.00 7.49 H new ATOM 56 N GLY A 5 -13.421 -1.897 -5.490 1.00 4.43 N ATOM 57 CA GLY A 5 -14.422 -1.184 -4.733 1.00 4.21 C ATOM 58 C GLY A 5 -14.148 -1.246 -3.245 1.00 3.11 C ATOM 59 O GLY A 5 -14.450 -2.254 -2.599 1.00 3.19 O ATOM 0 H GLY A 5 -12.458 -1.660 -5.252 1.00 4.43 H new ATOM 0 HA2 GLY A 5 -14.449 -0.143 -5.055 1.00 4.21 H new ATOM 0 HA3 GLY A 5 -15.405 -1.607 -4.940 1.00 4.21 H new ATOM 63 N LYS A 6 -13.549 -0.179 -2.724 1.00 2.42 N ATOM 64 CA LYS A 6 -13.259 -0.038 -1.297 1.00 1.61 C ATOM 65 C LYS A 6 -12.496 1.255 -1.058 1.00 1.49 C ATOM 66 O LYS A 6 -12.471 2.127 -1.927 1.00 2.26 O ATOM 67 CB LYS A 6 -12.453 -1.222 -0.745 1.00 0.85 C ATOM 68 CG LYS A 6 -11.008 -1.332 -1.238 1.00 1.00 C ATOM 69 CD LYS A 6 -10.152 -2.151 -0.267 1.00 1.21 C ATOM 70 CE LYS A 6 -10.879 -3.399 0.239 1.00 1.55 C ATOM 71 NZ LYS A 6 -10.171 -4.043 1.378 1.00 2.48 N ATOM 0 H LYS A 6 -13.248 0.619 -3.283 1.00 2.42 H new ATOM 0 HA LYS A 6 -14.213 -0.018 -0.769 1.00 1.61 H new ATOM 0 HB2 LYS A 6 -12.442 -1.154 0.343 1.00 0.85 H new ATOM 0 HB3 LYS A 6 -12.975 -2.144 -1.001 1.00 0.85 H new ATOM 0 HG2 LYS A 6 -10.992 -1.798 -2.223 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -10.582 -0.335 -1.350 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -9.228 -2.448 -0.763 1.00 1.21 H new ATOM 0 HD3 LYS A 6 -9.872 -1.527 0.582 1.00 1.21 H new ATOM 0 HE2 LYS A 6 -11.889 -3.128 0.548 1.00 1.55 H new ATOM 0 HE3 LYS A 6 -10.977 -4.115 -0.577 1.00 1.55 H new ATOM 0 HZ1 LYS A 6 -10.297 -5.074 1.327 1.00 2.48 H new ATOM 0 HZ2 LYS A 6 -9.157 -3.815 1.330 1.00 2.48 H new ATOM 0 HZ3 LYS A 6 -10.563 -3.691 2.274 1.00 2.48 H new ATOM 81 N GLU A 7 -11.883 1.364 0.119 1.00 0.78 N ATOM 82 CA GLU A 7 -11.098 2.536 0.492 1.00 0.62 C ATOM 83 C GLU A 7 -10.114 2.917 -0.608 1.00 0.44 C ATOM 84 O GLU A 7 -10.148 4.042 -1.110 1.00 0.47 O ATOM 85 CB GLU A 7 -10.326 2.289 1.800 1.00 0.63 C ATOM 86 CG GLU A 7 -11.212 2.108 3.021 1.00 0.76 C ATOM 87 CD GLU A 7 -12.030 0.837 2.963 1.00 1.63 C ATOM 88 OE1 GLU A 7 -11.498 -0.193 2.496 1.00 2.15 O ATOM 89 OE2 GLU A 7 -13.213 0.869 3.360 1.00 2.48 O ATOM 0 H GLU A 7 -11.917 0.643 0.839 1.00 0.78 H new ATOM 0 HA GLU A 7 -11.799 3.358 0.638 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -9.705 1.401 1.680 1.00 0.63 H new ATOM 0 HB3 GLU A 7 -9.652 3.128 1.975 1.00 0.63 H new ATOM 0 HG2 GLU A 7 -10.591 2.096 3.917 1.00 0.76 H new ATOM 0 HG3 GLU A 7 -11.882 2.963 3.109 1.00 0.76 H new ATOM 94 N LEU A 8 -9.272 1.954 -0.997 1.00 0.38 N ATOM 95 CA LEU A 8 -8.180 2.186 -1.947 1.00 0.31 C ATOM 96 C LEU A 8 -7.180 3.211 -1.408 1.00 0.29 C ATOM 97 O LEU A 8 -7.541 4.164 -0.714 1.00 0.42 O ATOM 98 CB LEU A 8 -8.715 2.634 -3.313 1.00 0.33 C ATOM 99 CG LEU A 8 -9.495 1.571 -4.098 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.136 2.185 -5.331 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.582 0.422 -4.506 1.00 0.65 C ATOM 0 H LEU A 8 -9.329 0.992 -0.662 1.00 0.38 H new ATOM 0 HA LEU A 8 -7.660 1.237 -2.077 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.362 3.499 -3.165 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -7.874 2.966 -3.922 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.279 1.180 -3.449 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.685 1.417 -5.876 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -10.822 2.976 -5.029 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.361 2.603 -5.974 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.156 -0.320 -5.061 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.777 0.803 -5.135 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -8.158 -0.040 -3.614 1.00 0.65 H new ATOM 112 N VAL A 9 -5.917 3.004 -1.709 1.00 0.16 N ATOM 113 CA VAL A 9 -4.889 3.924 -1.269 1.00 0.14 C ATOM 114 C VAL A 9 -4.036 4.379 -2.438 1.00 0.12 C ATOM 115 O VAL A 9 -3.724 3.604 -3.341 1.00 0.15 O ATOM 116 CB VAL A 9 -3.993 3.327 -0.161 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.728 3.302 1.171 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.523 1.932 -0.543 1.00 0.15 C ATOM 0 H VAL A 9 -5.577 2.211 -2.254 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.405 4.785 -0.843 1.00 0.14 H new ATOM 0 HB VAL A 9 -3.115 3.964 -0.053 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -4.079 2.878 1.937 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -5.006 4.318 1.452 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.627 2.692 1.079 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.894 1.530 0.251 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.387 1.283 -0.685 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.951 1.982 -1.469 1.00 0.15 H new ATOM 128 N LEU A 10 -3.679 5.646 -2.417 1.00 0.11 N ATOM 129 CA LEU A 10 -2.879 6.240 -3.465 1.00 0.10 C ATOM 130 C LEU A 10 -1.423 6.333 -3.019 1.00 0.08 C ATOM 131 O LEU A 10 -1.125 6.910 -1.971 1.00 0.10 O ATOM 132 CB LEU A 10 -3.438 7.626 -3.808 1.00 0.12 C ATOM 133 CG LEU A 10 -2.445 8.612 -4.418 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.149 8.242 -5.860 1.00 0.16 C ATOM 135 CD2 LEU A 10 -2.969 10.035 -4.316 1.00 0.17 C ATOM 0 H LEU A 10 -3.936 6.293 -1.672 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.920 5.616 -4.358 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.269 7.500 -4.502 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.847 8.067 -2.899 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.513 8.558 -3.855 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.439 8.955 -6.280 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.722 7.240 -5.898 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.072 8.265 -6.439 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.246 10.721 -4.757 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -3.916 10.113 -4.850 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.122 10.292 -3.268 1.00 0.17 H new ATOM 146 N ALA A 11 -0.529 5.740 -3.799 1.00 0.07 N ATOM 147 CA ALA A 11 0.894 5.797 -3.508 1.00 0.08 C ATOM 148 C ALA A 11 1.414 7.215 -3.719 1.00 0.08 C ATOM 149 O ALA A 11 1.386 7.731 -4.835 1.00 0.10 O ATOM 150 CB ALA A 11 1.645 4.804 -4.387 1.00 0.10 C ATOM 0 H ALA A 11 -0.767 5.213 -4.640 1.00 0.07 H new ATOM 0 HA ALA A 11 1.059 5.525 -2.466 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.711 4.853 -4.163 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.279 3.796 -4.192 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.483 5.052 -5.436 1.00 0.10 H new ATOM 156 N LEU A 12 1.858 7.855 -2.645 1.00 0.11 N ATOM 157 CA LEU A 12 2.358 9.224 -2.731 1.00 0.11 C ATOM 158 C LEU A 12 3.818 9.228 -3.130 1.00 0.11 C ATOM 159 O LEU A 12 4.263 10.066 -3.912 1.00 0.11 O ATOM 160 CB LEU A 12 2.217 9.943 -1.393 1.00 0.15 C ATOM 161 CG LEU A 12 0.824 9.916 -0.778 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.863 10.513 0.617 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.161 10.670 -1.660 1.00 0.15 C ATOM 0 H LEU A 12 1.883 7.452 -1.708 1.00 0.11 H new ATOM 0 HA LEU A 12 1.765 9.743 -3.484 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.916 9.497 -0.685 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.517 10.983 -1.526 1.00 0.15 H new ATOM 0 HG LEU A 12 0.489 8.881 -0.705 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.137 10.490 1.051 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.543 9.934 1.242 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.211 11.544 0.562 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.152 10.641 -1.206 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.161 11.706 -1.762 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.199 10.203 -2.644 1.00 0.15 H new ATOM 174 N TYR A 13 4.560 8.286 -2.579 1.00 0.14 N ATOM 175 CA TYR A 13 5.988 8.210 -2.803 1.00 0.13 C ATOM 176 C TYR A 13 6.316 6.877 -3.453 1.00 0.15 C ATOM 177 O TYR A 13 5.579 5.905 -3.283 1.00 0.21 O ATOM 178 CB TYR A 13 6.763 8.326 -1.478 1.00 0.15 C ATOM 179 CG TYR A 13 6.201 9.327 -0.477 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.790 10.583 -0.900 1.00 0.20 C ATOM 181 CD2 TYR A 13 6.063 9.020 0.876 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.264 11.503 -0.017 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.532 9.939 1.767 1.00 0.25 C ATOM 184 CZ TYR A 13 5.209 11.133 1.398 1.00 0.24 C ATOM 185 OH TYR A 13 4.612 12.095 2.195 1.00 0.28 O ATOM 0 H TYR A 13 4.191 7.557 -1.968 1.00 0.14 H new ATOM 0 HA TYR A 13 6.282 9.036 -3.450 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.792 7.344 -1.006 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.793 8.602 -1.702 1.00 0.15 H new ATOM 0 HD1 TYR A 13 5.884 10.846 -1.943 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.375 8.050 1.235 1.00 0.21 H new ATOM 0 HE1 TYR A 13 4.905 12.463 -0.358 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.385 9.649 2.797 1.00 0.25 H new ATOM 0 HH TYR A 13 4.604 11.790 3.126 1.00 0.28 H new ATOM 194 N ASP A 14 7.401 6.835 -4.203 1.00 0.15 N ATOM 195 CA ASP A 14 7.875 5.588 -4.765 1.00 0.17 C ATOM 196 C ASP A 14 8.591 4.805 -3.680 1.00 0.15 C ATOM 197 O ASP A 14 9.381 5.367 -2.914 1.00 0.27 O ATOM 198 CB ASP A 14 8.798 5.845 -5.960 1.00 0.24 C ATOM 199 CG ASP A 14 9.985 6.721 -5.614 1.00 0.78 C ATOM 200 OD1 ASP A 14 9.798 7.938 -5.430 1.00 0.97 O ATOM 201 OD2 ASP A 14 11.106 6.181 -5.504 1.00 1.47 O ATOM 0 H ASP A 14 7.969 7.650 -4.436 1.00 0.15 H new ATOM 0 HA ASP A 14 7.029 5.007 -5.131 1.00 0.17 H new ATOM 0 HB2 ASP A 14 9.158 4.891 -6.346 1.00 0.24 H new ATOM 0 HB3 ASP A 14 8.226 6.317 -6.759 1.00 0.24 H new ATOM 205 N TYR A 15 8.299 3.523 -3.595 1.00 0.10 N ATOM 206 CA TYR A 15 8.788 2.715 -2.497 1.00 0.10 C ATOM 207 C TYR A 15 9.462 1.456 -3.002 1.00 0.11 C ATOM 208 O TYR A 15 8.848 0.643 -3.698 1.00 0.18 O ATOM 209 CB TYR A 15 7.636 2.346 -1.558 1.00 0.10 C ATOM 210 CG TYR A 15 8.083 1.635 -0.302 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.855 2.291 0.645 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.729 0.313 -0.060 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.263 1.654 1.797 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.135 -0.330 1.093 1.00 0.17 C ATOM 215 CZ TYR A 15 8.903 0.344 2.016 1.00 0.19 C ATOM 216 OH TYR A 15 9.308 -0.288 3.165 1.00 0.22 O ATOM 0 H TYR A 15 7.726 3.019 -4.272 1.00 0.10 H new ATOM 0 HA TYR A 15 9.525 3.303 -1.950 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.100 3.253 -1.280 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.931 1.710 -2.094 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.141 3.319 0.477 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.128 -0.219 -0.783 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.863 2.181 2.525 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.851 -1.357 1.270 1.00 0.17 H new ATOM 0 HH TYR A 15 9.905 -1.031 2.937 1.00 0.22 H new ATOM 225 N GLN A 16 10.723 1.302 -2.653 1.00 0.17 N ATOM 226 CA GLN A 16 11.444 0.086 -2.949 1.00 0.19 C ATOM 227 C GLN A 16 11.511 -0.774 -1.699 1.00 0.19 C ATOM 228 O GLN A 16 12.193 -0.430 -0.730 1.00 0.24 O ATOM 229 CB GLN A 16 12.851 0.389 -3.477 1.00 0.25 C ATOM 230 CG GLN A 16 13.631 -0.857 -3.883 1.00 0.78 C ATOM 231 CD GLN A 16 12.841 -1.757 -4.814 1.00 0.50 C ATOM 232 OE1 GLN A 16 12.102 -2.696 -4.240 1.00 0.50 O flip ATOM 233 NE2 GLN A 16 12.895 -1.608 -6.035 1.00 0.45 N flip ATOM 0 H GLN A 16 11.270 2.009 -2.162 1.00 0.17 H new ATOM 0 HA GLN A 16 10.914 -0.456 -3.732 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.772 1.054 -4.337 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.411 0.924 -2.710 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.559 -0.558 -4.371 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.907 -1.416 -2.989 1.00 0.78 H new ATOM 0 HE21 GLN A 16 13.477 -0.872 -6.434 1.00 0.45 H new ATOM 0 HE22 GLN A 16 12.357 -2.221 -6.648 1.00 0.45 H new ATOM 240 N GLU A 17 10.759 -1.872 -1.728 1.00 0.19 N ATOM 241 CA GLU A 17 10.707 -2.823 -0.623 1.00 0.21 C ATOM 242 C GLU A 17 12.105 -3.184 -0.126 1.00 0.29 C ATOM 243 O GLU A 17 13.016 -3.440 -0.919 1.00 0.33 O ATOM 244 CB GLU A 17 9.970 -4.088 -1.067 1.00 0.20 C ATOM 245 CG GLU A 17 10.692 -4.855 -2.160 1.00 0.24 C ATOM 246 CD GLU A 17 9.847 -5.941 -2.784 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.832 -5.610 -3.429 1.00 0.41 O ATOM 248 OE2 GLU A 17 10.217 -7.125 -2.665 1.00 0.48 O ATOM 0 H GLU A 17 10.168 -2.127 -2.520 1.00 0.19 H new ATOM 0 HA GLU A 17 10.171 -2.353 0.202 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.833 -4.741 -0.205 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.976 -3.815 -1.421 1.00 0.20 H new ATOM 0 HG2 GLU A 17 11.007 -4.158 -2.936 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.596 -5.301 -1.745 1.00 0.24 H new ATOM 253 N LYS A 18 12.276 -3.167 1.181 1.00 0.35 N ATOM 254 CA LYS A 18 13.535 -3.541 1.796 1.00 0.46 C ATOM 255 C LYS A 18 13.469 -4.989 2.276 1.00 0.44 C ATOM 256 O LYS A 18 14.477 -5.574 2.682 1.00 0.57 O ATOM 257 CB LYS A 18 13.824 -2.613 2.980 1.00 0.58 C ATOM 258 CG LYS A 18 13.623 -1.142 2.658 1.00 1.30 C ATOM 259 CD LYS A 18 13.992 -0.253 3.834 1.00 1.26 C ATOM 260 CE LYS A 18 15.496 -0.207 4.050 1.00 2.20 C ATOM 261 NZ LYS A 18 16.196 0.429 2.905 1.00 3.04 N ATOM 0 H LYS A 18 11.550 -2.895 1.844 1.00 0.35 H new ATOM 0 HA LYS A 18 14.335 -3.447 1.062 1.00 0.46 H new ATOM 0 HB2 LYS A 18 13.176 -2.887 3.813 1.00 0.58 H new ATOM 0 HB3 LYS A 18 14.851 -2.768 3.311 1.00 0.58 H new ATOM 0 HG2 LYS A 18 14.230 -0.873 1.794 1.00 1.30 H new ATOM 0 HG3 LYS A 18 12.583 -0.969 2.383 1.00 1.30 H new ATOM 0 HD2 LYS A 18 13.618 0.756 3.660 1.00 1.26 H new ATOM 0 HD3 LYS A 18 13.505 -0.622 4.737 1.00 1.26 H new ATOM 0 HE2 LYS A 18 15.716 0.346 4.963 1.00 2.20 H new ATOM 0 HE3 LYS A 18 15.875 -1.219 4.191 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 17.150 0.720 3.200 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 16.268 -0.251 2.121 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 15.661 1.264 2.591 1.00 3.04 H new ATOM 271 N SER A 19 12.276 -5.560 2.211 1.00 0.39 N ATOM 272 CA SER A 19 12.015 -6.890 2.730 1.00 0.40 C ATOM 273 C SER A 19 10.986 -7.586 1.838 1.00 0.36 C ATOM 274 O SER A 19 10.123 -6.922 1.273 1.00 0.29 O ATOM 275 CB SER A 19 11.493 -6.772 4.166 1.00 0.42 C ATOM 276 OG SER A 19 12.296 -5.888 4.932 1.00 0.85 O ATOM 0 H SER A 19 11.460 -5.111 1.795 1.00 0.39 H new ATOM 0 HA SER A 19 12.931 -7.481 2.734 1.00 0.40 H new ATOM 0 HB2 SER A 19 10.464 -6.414 4.153 1.00 0.42 H new ATOM 0 HB3 SER A 19 11.483 -7.756 4.634 1.00 0.42 H new ATOM 0 HG SER A 19 11.859 -5.012 4.986 1.00 0.85 H new ATOM 281 N PRO A 20 11.072 -8.917 1.680 1.00 0.45 N ATOM 282 CA PRO A 20 10.145 -9.677 0.822 1.00 0.48 C ATOM 283 C PRO A 20 8.675 -9.566 1.255 1.00 0.42 C ATOM 284 O PRO A 20 7.771 -9.776 0.449 1.00 0.66 O ATOM 285 CB PRO A 20 10.634 -11.127 0.931 1.00 0.62 C ATOM 286 CG PRO A 20 11.545 -11.168 2.114 1.00 0.63 C ATOM 287 CD PRO A 20 12.100 -9.777 2.284 1.00 0.56 C ATOM 0 HA PRO A 20 10.155 -9.288 -0.196 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.796 -11.812 1.060 1.00 0.62 H new ATOM 0 HB3 PRO A 20 11.158 -11.431 0.025 1.00 0.62 H new ATOM 0 HG2 PRO A 20 11.005 -11.481 3.008 1.00 0.63 H new ATOM 0 HG3 PRO A 20 12.348 -11.888 1.959 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.258 -9.534 3.335 1.00 0.56 H new ATOM 0 HD3 PRO A 20 13.061 -9.665 1.783 1.00 0.56 H new ATOM 292 N ALA A 21 8.437 -9.254 2.530 1.00 0.28 N ATOM 293 CA ALA A 21 7.081 -9.021 3.029 1.00 0.24 C ATOM 294 C ALA A 21 6.566 -7.646 2.607 1.00 0.20 C ATOM 295 O ALA A 21 5.384 -7.336 2.762 1.00 0.28 O ATOM 296 CB ALA A 21 7.041 -9.146 4.543 1.00 0.27 C ATOM 0 H ALA A 21 9.166 -9.157 3.236 1.00 0.28 H new ATOM 0 HA ALA A 21 6.432 -9.780 2.592 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.025 -8.970 4.896 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.357 -10.148 4.834 1.00 0.27 H new ATOM 0 HB3 ALA A 21 7.712 -8.410 4.987 1.00 0.27 H new ATOM 302 N GLU A 22 7.465 -6.828 2.088 1.00 0.13 N ATOM 303 CA GLU A 22 7.123 -5.502 1.601 1.00 0.13 C ATOM 304 C GLU A 22 6.829 -5.572 0.111 1.00 0.16 C ATOM 305 O GLU A 22 7.052 -6.608 -0.517 1.00 0.26 O ATOM 306 CB GLU A 22 8.280 -4.539 1.856 1.00 0.15 C ATOM 307 CG GLU A 22 8.473 -4.184 3.313 1.00 0.19 C ATOM 308 CD GLU A 22 9.808 -3.518 3.573 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.218 -2.667 2.759 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.455 -3.831 4.598 1.00 0.47 O ATOM 0 H GLU A 22 8.453 -7.064 1.992 1.00 0.13 H new ATOM 0 HA GLU A 22 6.240 -5.140 2.129 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.200 -4.983 1.476 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.110 -3.624 1.289 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.670 -3.519 3.632 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.397 -5.088 3.918 1.00 0.19 H new ATOM 315 N VAL A 23 6.323 -4.489 -0.460 1.00 0.15 N ATOM 316 CA VAL A 23 6.105 -4.455 -1.903 1.00 0.20 C ATOM 317 C VAL A 23 6.655 -3.182 -2.530 1.00 0.16 C ATOM 318 O VAL A 23 6.604 -2.098 -1.944 1.00 0.19 O ATOM 319 CB VAL A 23 4.616 -4.613 -2.322 1.00 0.35 C ATOM 320 CG1 VAL A 23 4.017 -5.890 -1.771 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.775 -3.413 -1.918 1.00 0.96 C ATOM 0 H VAL A 23 6.060 -3.639 0.038 1.00 0.15 H new ATOM 0 HA VAL A 23 6.650 -5.322 -2.277 1.00 0.20 H new ATOM 0 HB VAL A 23 4.605 -4.671 -3.410 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.976 -5.968 -2.083 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.575 -6.747 -2.150 1.00 1.19 H new ATOM 0 HG13 VAL A 23 4.069 -5.876 -0.682 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.743 -3.570 -2.232 1.00 0.96 H new ATOM 0 HG22 VAL A 23 3.811 -3.292 -0.835 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.168 -2.516 -2.397 1.00 0.96 H new ATOM 331 N THR A 24 7.212 -3.347 -3.714 1.00 0.17 N ATOM 332 CA THR A 24 7.667 -2.234 -4.522 1.00 0.16 C ATOM 333 C THR A 24 6.469 -1.528 -5.159 1.00 0.13 C ATOM 334 O THR A 24 5.628 -2.170 -5.790 1.00 0.16 O ATOM 335 CB THR A 24 8.616 -2.734 -5.629 1.00 0.23 C ATOM 336 OG1 THR A 24 9.640 -3.563 -5.054 1.00 0.29 O ATOM 337 CG2 THR A 24 9.256 -1.571 -6.374 1.00 0.24 C ATOM 0 H THR A 24 7.362 -4.260 -4.143 1.00 0.17 H new ATOM 0 HA THR A 24 8.202 -1.533 -3.881 1.00 0.16 H new ATOM 0 HB THR A 24 8.030 -3.314 -6.342 1.00 0.23 H new ATOM 0 HG1 THR A 24 10.427 -3.016 -4.849 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.920 -1.956 -7.148 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.478 -0.961 -6.833 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.829 -0.962 -5.675 1.00 0.24 H new ATOM 345 N MET A 25 6.386 -0.217 -4.988 1.00 0.12 N ATOM 346 CA MET A 25 5.275 0.544 -5.536 1.00 0.12 C ATOM 347 C MET A 25 5.766 1.855 -6.143 1.00 0.11 C ATOM 348 O MET A 25 6.756 2.436 -5.689 1.00 0.15 O ATOM 349 CB MET A 25 4.221 0.828 -4.458 1.00 0.12 C ATOM 350 CG MET A 25 4.647 1.878 -3.443 1.00 0.10 C ATOM 351 SD MET A 25 3.411 2.158 -2.165 1.00 0.14 S ATOM 352 CE MET A 25 4.189 3.479 -1.244 1.00 0.15 C ATOM 0 H MET A 25 7.071 0.339 -4.477 1.00 0.12 H new ATOM 0 HA MET A 25 4.815 -0.056 -6.321 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.300 1.156 -4.941 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.993 -0.100 -3.933 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.581 1.567 -2.976 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.847 2.816 -3.960 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.442 4.227 -0.980 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.635 3.075 -0.335 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.965 3.941 -1.855 1.00 0.15 H new ATOM 360 N LYS A 26 5.072 2.305 -7.174 1.00 0.14 N ATOM 361 CA LYS A 26 5.376 3.561 -7.831 1.00 0.18 C ATOM 362 C LYS A 26 4.301 4.581 -7.483 1.00 0.15 C ATOM 363 O LYS A 26 3.110 4.260 -7.487 1.00 0.17 O ATOM 364 CB LYS A 26 5.445 3.336 -9.345 1.00 0.29 C ATOM 365 CG LYS A 26 5.631 4.598 -10.169 1.00 1.03 C ATOM 366 CD LYS A 26 6.992 5.240 -9.939 1.00 0.91 C ATOM 367 CE LYS A 26 7.303 6.260 -11.025 1.00 1.19 C ATOM 368 NZ LYS A 26 8.658 6.860 -10.879 1.00 1.82 N ATOM 0 H LYS A 26 4.280 1.807 -7.579 1.00 0.14 H new ATOM 0 HA LYS A 26 6.340 3.941 -7.492 1.00 0.18 H new ATOM 0 HB2 LYS A 26 6.268 2.654 -9.560 1.00 0.29 H new ATOM 0 HB3 LYS A 26 4.529 2.841 -9.667 1.00 0.29 H new ATOM 0 HG2 LYS A 26 5.518 4.359 -11.227 1.00 1.03 H new ATOM 0 HG3 LYS A 26 4.847 5.313 -9.918 1.00 1.03 H new ATOM 0 HD2 LYS A 26 7.009 5.725 -8.963 1.00 0.91 H new ATOM 0 HD3 LYS A 26 7.764 4.470 -9.926 1.00 0.91 H new ATOM 0 HE2 LYS A 26 7.226 5.781 -12.001 1.00 1.19 H new ATOM 0 HE3 LYS A 26 6.555 7.052 -10.999 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 8.818 7.547 -11.643 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 8.727 7.342 -9.960 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 9.377 6.110 -10.931 1.00 1.82 H new ATOM 378 N LYS A 27 4.714 5.796 -7.154 1.00 0.16 N ATOM 379 CA LYS A 27 3.764 6.827 -6.769 1.00 0.14 C ATOM 380 C LYS A 27 2.816 7.139 -7.922 1.00 0.13 C ATOM 381 O LYS A 27 3.189 7.050 -9.095 1.00 0.15 O ATOM 382 CB LYS A 27 4.465 8.104 -6.297 1.00 0.17 C ATOM 383 CG LYS A 27 4.905 9.027 -7.413 1.00 0.20 C ATOM 384 CD LYS A 27 6.401 8.974 -7.640 1.00 0.36 C ATOM 385 CE LYS A 27 7.146 9.761 -6.577 1.00 0.94 C ATOM 386 NZ LYS A 27 8.600 9.861 -6.867 1.00 1.04 N ATOM 0 H LYS A 27 5.691 6.090 -7.146 1.00 0.16 H new ATOM 0 HA LYS A 27 3.187 6.439 -5.929 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.792 8.649 -5.635 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.338 7.827 -5.706 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.389 8.754 -8.334 1.00 0.20 H new ATOM 0 HG3 LYS A 27 4.611 10.049 -7.175 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.736 7.937 -7.630 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.636 9.376 -8.625 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.722 10.763 -6.505 1.00 0.94 H new ATOM 0 HE3 LYS A 27 7.003 9.284 -5.607 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 8.954 10.786 -6.551 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 9.107 9.106 -6.363 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.758 9.761 -7.890 1.00 1.04 H new ATOM 396 N GLY A 28 1.589 7.484 -7.580 1.00 0.13 N ATOM 397 CA GLY A 28 0.589 7.763 -8.585 1.00 0.15 C ATOM 398 C GLY A 28 -0.285 6.558 -8.863 1.00 0.14 C ATOM 399 O GLY A 28 -1.392 6.687 -9.388 1.00 0.21 O ATOM 0 H GLY A 28 1.265 7.577 -6.617 1.00 0.13 H new ATOM 0 HA2 GLY A 28 -0.034 8.595 -8.256 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.079 8.077 -9.507 1.00 0.15 H new ATOM 403 N ASP A 29 0.210 5.378 -8.509 1.00 0.13 N ATOM 404 CA ASP A 29 -0.546 4.150 -8.707 1.00 0.14 C ATOM 405 C ASP A 29 -1.540 3.945 -7.569 1.00 0.13 C ATOM 406 O ASP A 29 -1.269 4.293 -6.415 1.00 0.20 O ATOM 407 CB ASP A 29 0.390 2.943 -8.819 1.00 0.18 C ATOM 408 CG ASP A 29 1.097 2.864 -10.166 1.00 0.52 C ATOM 409 OD1 ASP A 29 0.418 2.887 -11.213 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.345 2.791 -10.185 1.00 0.87 O ATOM 0 H ASP A 29 1.128 5.247 -8.085 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.099 4.241 -9.642 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.136 2.993 -8.025 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.183 2.029 -8.661 1.00 0.18 H new ATOM 414 N ILE A 30 -2.702 3.400 -7.908 1.00 0.11 N ATOM 415 CA ILE A 30 -3.750 3.143 -6.929 1.00 0.11 C ATOM 416 C ILE A 30 -3.667 1.704 -6.436 1.00 0.11 C ATOM 417 O ILE A 30 -3.836 0.764 -7.215 1.00 0.18 O ATOM 418 CB ILE A 30 -5.155 3.390 -7.527 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.214 4.748 -8.238 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.222 3.305 -6.444 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.787 5.916 -7.378 1.00 0.30 C ATOM 0 H ILE A 30 -2.943 3.126 -8.861 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.598 3.831 -6.098 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.352 2.612 -8.264 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.578 4.711 -9.122 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.233 4.920 -8.585 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.203 3.482 -6.885 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.201 2.314 -5.990 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.026 4.058 -5.681 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.858 6.838 -7.955 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.438 5.983 -6.506 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.757 5.770 -7.052 1.00 0.30 H new ATOM 432 N LEU A 31 -3.398 1.530 -5.151 1.00 0.11 N ATOM 433 CA LEU A 31 -3.257 0.198 -4.585 1.00 0.11 C ATOM 434 C LEU A 31 -4.520 -0.178 -3.822 1.00 0.12 C ATOM 435 O LEU A 31 -5.292 0.692 -3.407 1.00 0.15 O ATOM 436 CB LEU A 31 -2.056 0.110 -3.632 1.00 0.12 C ATOM 437 CG LEU A 31 -0.883 1.065 -3.896 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.267 0.709 -2.982 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.409 1.000 -5.335 1.00 0.14 C ATOM 0 H LEU A 31 -3.273 2.291 -4.483 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.094 -0.493 -5.412 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.415 0.287 -2.618 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.675 -0.911 -3.662 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.232 2.079 -3.702 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.102 1.385 -3.167 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.052 0.801 -1.944 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.581 -0.317 -3.175 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.422 1.692 -5.476 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.080 -0.014 -5.564 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.227 1.275 -6.000 1.00 0.14 H new ATOM 450 N THR A 32 -4.728 -1.467 -3.628 1.00 0.14 N ATOM 451 CA THR A 32 -5.853 -1.940 -2.842 1.00 0.17 C ATOM 452 C THR A 32 -5.461 -2.047 -1.372 1.00 0.14 C ATOM 453 O THR A 32 -4.426 -2.624 -1.043 1.00 0.16 O ATOM 454 CB THR A 32 -6.354 -3.314 -3.336 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.776 -3.222 -4.704 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.505 -3.813 -2.473 1.00 0.28 C ATOM 0 H THR A 32 -4.133 -2.205 -4.004 1.00 0.14 H new ATOM 0 HA THR A 32 -6.660 -1.216 -2.959 1.00 0.17 H new ATOM 0 HB THR A 32 -5.531 -4.025 -3.260 1.00 0.25 H new ATOM 0 HG1 THR A 32 -7.090 -4.099 -5.009 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.841 -4.783 -2.840 1.00 0.28 H new ATOM 0 HG22 THR A 32 -7.169 -3.912 -1.441 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.330 -3.102 -2.519 1.00 0.28 H new ATOM 464 N LEU A 33 -6.278 -1.475 -0.496 1.00 0.14 N ATOM 465 CA LEU A 33 -6.010 -1.543 0.930 1.00 0.15 C ATOM 466 C LEU A 33 -6.412 -2.906 1.482 1.00 0.16 C ATOM 467 O LEU A 33 -7.529 -3.374 1.259 1.00 0.30 O ATOM 468 CB LEU A 33 -6.744 -0.442 1.699 1.00 0.21 C ATOM 469 CG LEU A 33 -5.850 0.465 2.550 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.673 1.190 3.600 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.728 -0.324 3.205 1.00 0.21 C ATOM 0 H LEU A 33 -7.124 -0.964 -0.748 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.939 -1.395 1.065 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.288 0.177 0.985 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.486 -0.907 2.348 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.398 1.204 1.889 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -6.021 1.830 4.195 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.432 1.800 3.110 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -7.158 0.461 4.250 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -4.111 0.348 3.802 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.153 -1.095 3.848 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -4.114 -0.792 2.435 1.00 0.21 H new ATOM 482 N LEU A 34 -5.487 -3.533 2.184 1.00 0.10 N ATOM 483 CA LEU A 34 -5.702 -4.853 2.756 1.00 0.11 C ATOM 484 C LEU A 34 -5.668 -4.808 4.282 1.00 0.13 C ATOM 485 O LEU A 34 -6.285 -5.638 4.950 1.00 0.23 O ATOM 486 CB LEU A 34 -4.620 -5.800 2.235 1.00 0.12 C ATOM 487 CG LEU A 34 -4.684 -6.093 0.731 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.533 -6.989 0.311 1.00 0.19 C ATOM 489 CD2 LEU A 34 -6.013 -6.733 0.346 1.00 0.17 C ATOM 0 H LEU A 34 -4.564 -3.143 2.375 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.688 -5.210 2.458 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.644 -5.374 2.466 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.692 -6.743 2.777 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.601 -5.141 0.206 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.596 -7.185 -0.759 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.587 -6.495 0.534 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.588 -7.931 0.856 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -6.026 -6.928 -0.726 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -6.135 -7.671 0.887 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.830 -6.058 0.602 1.00 0.17 H new ATOM 500 N ASN A 35 -4.940 -3.840 4.825 1.00 0.10 N ATOM 501 CA ASN A 35 -4.815 -3.686 6.272 1.00 0.13 C ATOM 502 C ASN A 35 -4.538 -2.237 6.636 1.00 0.15 C ATOM 503 O ASN A 35 -3.703 -1.583 6.008 1.00 0.16 O ATOM 504 CB ASN A 35 -3.699 -4.594 6.809 1.00 0.15 C ATOM 505 CG ASN A 35 -2.933 -3.995 7.980 1.00 0.18 C ATOM 506 OD1 ASN A 35 -1.918 -3.196 7.684 1.00 0.23 O flip ATOM 507 ND2 ASN A 35 -3.263 -4.225 9.139 1.00 0.18 N flip ATOM 0 H ASN A 35 -4.424 -3.146 4.284 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.758 -3.980 6.732 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.134 -5.544 7.119 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.000 -4.811 6.002 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -4.050 -4.845 9.332 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -2.751 -3.796 9.910 1.00 0.18 H new ATOM 513 N SER A 36 -5.246 -1.748 7.643 1.00 0.20 N ATOM 514 CA SER A 36 -5.025 -0.408 8.162 1.00 0.24 C ATOM 515 C SER A 36 -5.113 -0.398 9.689 1.00 0.31 C ATOM 516 O SER A 36 -4.975 0.651 10.321 1.00 0.41 O ATOM 517 CB SER A 36 -6.042 0.565 7.559 1.00 0.29 C ATOM 518 OG SER A 36 -7.371 0.098 7.738 1.00 0.74 O ATOM 0 H SER A 36 -5.985 -2.265 8.120 1.00 0.20 H new ATOM 0 HA SER A 36 -4.023 -0.087 7.878 1.00 0.24 H new ATOM 0 HB2 SER A 36 -5.932 1.544 8.025 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.839 0.694 6.496 1.00 0.29 H new ATOM 0 HG SER A 36 -7.999 0.740 7.345 1.00 0.74 H new ATOM 523 N THR A 37 -5.349 -1.570 10.280 1.00 0.30 N ATOM 524 CA THR A 37 -5.412 -1.701 11.732 1.00 0.38 C ATOM 525 C THR A 37 -4.035 -1.459 12.351 1.00 0.38 C ATOM 526 O THR A 37 -3.919 -0.927 13.458 1.00 0.49 O ATOM 527 CB THR A 37 -5.965 -3.090 12.152 1.00 0.43 C ATOM 528 OG1 THR A 37 -5.986 -3.219 13.579 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.136 -4.223 11.563 1.00 0.41 C ATOM 0 H THR A 37 -5.500 -2.442 9.773 1.00 0.30 H new ATOM 0 HA THR A 37 -6.101 -0.944 12.107 1.00 0.38 H new ATOM 0 HB THR A 37 -6.981 -3.159 11.764 1.00 0.43 H new ATOM 0 HG1 THR A 37 -6.339 -4.100 13.823 1.00 0.53 H new ATOM 0 HG21 THR A 37 -5.552 -5.180 11.878 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.154 -4.160 10.475 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.107 -4.142 11.914 1.00 0.41 H new ATOM 537 N ASN A 38 -2.991 -1.828 11.619 1.00 0.35 N ATOM 538 CA ASN A 38 -1.626 -1.582 12.059 1.00 0.36 C ATOM 539 C ASN A 38 -1.243 -0.151 11.706 1.00 0.41 C ATOM 540 O ASN A 38 -1.146 0.190 10.535 1.00 0.61 O ATOM 541 CB ASN A 38 -0.664 -2.569 11.391 1.00 0.33 C ATOM 542 CG ASN A 38 0.709 -2.586 12.037 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.855 -2.291 13.221 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.722 -2.945 11.268 1.00 0.35 N ATOM 0 H ASN A 38 -3.065 -2.299 10.717 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.561 -1.722 13.138 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.092 -3.571 11.433 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.561 -2.311 10.337 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.666 -2.984 11.653 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.560 -3.183 10.289 1.00 0.35 H new ATOM 550 N LYS A 39 -1.037 0.684 12.714 1.00 0.39 N ATOM 551 CA LYS A 39 -0.827 2.116 12.489 1.00 0.49 C ATOM 552 C LYS A 39 0.583 2.424 11.986 1.00 0.43 C ATOM 553 O LYS A 39 0.951 3.588 11.826 1.00 0.51 O ATOM 554 CB LYS A 39 -1.111 2.925 13.763 1.00 0.64 C ATOM 555 CG LYS A 39 -0.060 2.780 14.861 1.00 0.69 C ATOM 556 CD LYS A 39 -0.287 3.782 15.977 1.00 0.97 C ATOM 557 CE LYS A 39 0.635 3.522 17.157 1.00 1.29 C ATOM 558 NZ LYS A 39 0.380 2.194 17.775 1.00 1.87 N ATOM 0 H LYS A 39 -1.010 0.401 13.694 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.532 2.412 11.713 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -1.195 3.979 13.496 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -2.078 2.620 14.163 1.00 0.64 H new ATOM 0 HG2 LYS A 39 -0.091 1.768 15.266 1.00 0.69 H new ATOM 0 HG3 LYS A 39 0.934 2.923 14.437 1.00 0.69 H new ATOM 0 HD2 LYS A 39 -0.121 4.791 15.600 1.00 0.97 H new ATOM 0 HD3 LYS A 39 -1.325 3.731 16.307 1.00 0.97 H new ATOM 0 HE2 LYS A 39 1.672 3.576 16.827 1.00 1.29 H new ATOM 0 HE3 LYS A 39 0.498 4.303 17.905 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 0.790 2.171 18.730 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 -0.645 2.030 17.835 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 0.816 1.451 17.193 1.00 1.87 H new ATOM 568 N ASP A 40 1.363 1.390 11.720 1.00 0.36 N ATOM 569 CA ASP A 40 2.731 1.589 11.236 1.00 0.39 C ATOM 570 C ASP A 40 2.893 1.004 9.840 1.00 0.31 C ATOM 571 O ASP A 40 3.150 1.729 8.875 1.00 0.36 O ATOM 572 CB ASP A 40 3.758 0.974 12.201 1.00 0.48 C ATOM 573 CG ASP A 40 5.157 1.514 11.980 1.00 1.00 C ATOM 574 OD1 ASP A 40 5.317 2.751 11.929 1.00 1.37 O ATOM 575 OD2 ASP A 40 6.096 0.705 11.828 1.00 1.92 O ATOM 0 H ASP A 40 1.084 0.415 11.827 1.00 0.36 H new ATOM 0 HA ASP A 40 2.917 2.662 11.188 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.453 1.175 13.228 1.00 0.48 H new ATOM 0 HB3 ASP A 40 3.766 -0.109 12.076 1.00 0.48 H new ATOM 579 N TRP A 41 2.725 -0.305 9.733 1.00 0.25 N ATOM 580 CA TRP A 41 2.815 -0.981 8.450 1.00 0.20 C ATOM 581 C TRP A 41 1.434 -1.352 7.938 1.00 0.18 C ATOM 582 O TRP A 41 0.697 -2.096 8.588 1.00 0.25 O ATOM 583 CB TRP A 41 3.678 -2.238 8.555 1.00 0.23 C ATOM 584 CG TRP A 41 5.126 -1.940 8.774 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.789 -1.919 9.965 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.091 -1.610 7.769 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.106 -1.591 9.766 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.317 -1.396 8.426 1.00 0.25 C ATOM 589 CE3 TRP A 41 6.036 -1.471 6.381 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.479 -1.055 7.736 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.189 -1.135 5.700 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.395 -0.928 6.379 1.00 0.19 C ATOM 0 H TRP A 41 2.525 -0.921 10.521 1.00 0.25 H new ATOM 0 HA TRP A 41 3.281 -0.292 7.746 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.312 -2.855 9.376 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.568 -2.824 7.643 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.342 -2.130 10.925 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.813 -1.506 10.496 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.108 -1.624 5.850 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.412 -0.897 8.256 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.160 -1.030 4.625 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.278 -0.662 5.818 1.00 0.19 H new ATOM 602 N TRP A 42 1.090 -0.828 6.778 1.00 0.11 N ATOM 603 CA TRP A 42 -0.160 -1.172 6.131 1.00 0.10 C ATOM 604 C TRP A 42 0.071 -2.271 5.113 1.00 0.09 C ATOM 605 O TRP A 42 1.201 -2.505 4.689 1.00 0.13 O ATOM 606 CB TRP A 42 -0.778 0.042 5.442 1.00 0.12 C ATOM 607 CG TRP A 42 -1.450 1.000 6.377 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.466 0.959 7.737 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.214 2.138 6.003 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.190 2.017 8.233 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.659 2.759 7.182 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.556 2.690 4.779 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.435 3.913 7.168 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.327 3.838 4.756 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.757 4.441 5.946 1.00 0.30 C ATOM 0 H TRP A 42 1.662 -0.159 6.262 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.852 -1.521 6.898 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.002 0.572 4.895 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.506 -0.302 4.707 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -0.981 0.205 8.339 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.351 2.216 9.220 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.226 2.232 3.858 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.771 4.375 8.085 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.602 4.276 3.808 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.354 5.340 5.898 1.00 0.30 H new ATOM 625 N LYS A 43 -0.998 -2.934 4.712 1.00 0.08 N ATOM 626 CA LYS A 43 -0.898 -3.996 3.728 1.00 0.09 C ATOM 627 C LYS A 43 -1.646 -3.567 2.494 1.00 0.08 C ATOM 628 O LYS A 43 -2.819 -3.205 2.568 1.00 0.08 O ATOM 629 CB LYS A 43 -1.454 -5.321 4.257 1.00 0.11 C ATOM 630 CG LYS A 43 -0.933 -6.536 3.509 1.00 0.16 C ATOM 631 CD LYS A 43 -1.390 -7.824 4.183 1.00 0.20 C ATOM 632 CE LYS A 43 -1.047 -9.068 3.369 1.00 0.25 C ATOM 633 NZ LYS A 43 0.380 -9.121 2.951 1.00 1.07 N ATOM 0 H LYS A 43 -1.943 -2.757 5.051 1.00 0.08 H new ATOM 0 HA LYS A 43 0.153 -4.167 3.497 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.200 -5.417 5.313 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.542 -5.302 4.191 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.288 -6.514 2.479 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.156 -6.506 3.472 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -0.926 -7.899 5.166 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.468 -7.784 4.341 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.279 -9.955 3.958 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.680 -9.100 2.482 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.519 -9.913 2.292 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.637 -8.230 2.481 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.982 -9.257 3.788 1.00 1.07 H new ATOM 643 N VAL A 44 -0.957 -3.562 1.376 1.00 0.11 N ATOM 644 CA VAL A 44 -1.536 -3.125 0.126 1.00 0.12 C ATOM 645 C VAL A 44 -1.229 -4.130 -0.965 1.00 0.13 C ATOM 646 O VAL A 44 -0.251 -4.876 -0.873 1.00 0.20 O ATOM 647 CB VAL A 44 -1.009 -1.735 -0.289 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.448 -0.671 0.708 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.507 -1.756 -0.416 1.00 0.13 C ATOM 0 H VAL A 44 0.016 -3.859 1.307 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.614 -3.051 0.268 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.433 -1.485 -1.261 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.065 0.301 0.395 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.537 -0.636 0.747 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.057 -0.914 1.696 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.861 -0.768 -0.709 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.949 -2.030 0.542 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.799 -2.485 -1.172 1.00 0.13 H new ATOM 659 N GLU A 45 -2.073 -4.172 -1.975 1.00 0.16 N ATOM 660 CA GLU A 45 -1.859 -5.065 -3.094 1.00 0.17 C ATOM 661 C GLU A 45 -1.576 -4.265 -4.354 1.00 0.17 C ATOM 662 O GLU A 45 -2.405 -3.462 -4.797 1.00 0.18 O ATOM 663 CB GLU A 45 -3.070 -5.970 -3.297 1.00 0.24 C ATOM 664 CG GLU A 45 -2.832 -7.078 -4.310 1.00 0.36 C ATOM 665 CD GLU A 45 -4.054 -7.941 -4.531 1.00 0.54 C ATOM 666 OE1 GLU A 45 -4.281 -8.864 -3.724 1.00 0.63 O ATOM 667 OE2 GLU A 45 -4.796 -7.702 -5.506 1.00 0.77 O ATOM 0 H GLU A 45 -2.913 -3.598 -2.044 1.00 0.16 H new ATOM 0 HA GLU A 45 -0.995 -5.694 -2.877 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.346 -6.415 -2.341 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.916 -5.365 -3.623 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.527 -6.637 -5.259 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.007 -7.704 -3.970 1.00 0.36 H new ATOM 672 N VAL A 46 -0.398 -4.478 -4.914 1.00 0.20 N ATOM 673 CA VAL A 46 0.040 -3.740 -6.083 1.00 0.23 C ATOM 674 C VAL A 46 0.405 -4.710 -7.196 1.00 0.32 C ATOM 675 O VAL A 46 1.274 -5.548 -7.008 1.00 0.39 O ATOM 676 CB VAL A 46 1.264 -2.856 -5.772 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.279 -1.625 -6.659 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.308 -2.470 -4.301 1.00 0.25 C ATOM 0 H VAL A 46 0.277 -5.163 -4.573 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.783 -3.096 -6.393 1.00 0.23 H new ATOM 0 HB VAL A 46 2.160 -3.439 -5.986 1.00 0.24 H new ATOM 0 HG11 VAL A 46 2.151 -1.016 -6.422 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.323 -1.930 -7.704 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.373 -1.043 -6.489 1.00 0.27 H new ATOM 0 HG21 VAL A 46 2.183 -1.847 -4.114 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.406 -1.915 -4.043 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.367 -3.371 -3.690 1.00 0.25 H new ATOM 688 N ASN A 47 -0.281 -4.579 -8.335 1.00 0.46 N ATOM 689 CA ASN A 47 -0.134 -5.457 -9.514 1.00 0.62 C ATOM 690 C ASN A 47 -0.418 -6.936 -9.185 1.00 0.56 C ATOM 691 O ASN A 47 -1.427 -7.483 -9.631 1.00 0.64 O ATOM 692 CB ASN A 47 1.223 -5.268 -10.267 1.00 0.79 C ATOM 693 CG ASN A 47 2.479 -5.758 -9.541 1.00 0.78 C ATOM 694 OD1 ASN A 47 2.802 -6.945 -9.573 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.233 -4.848 -8.934 1.00 0.84 N ATOM 0 H ASN A 47 -0.973 -3.843 -8.473 1.00 0.46 H new ATOM 0 HA ASN A 47 -0.905 -5.135 -10.213 1.00 0.62 H new ATOM 0 HB2 ASN A 47 1.158 -5.786 -11.224 1.00 0.79 H new ATOM 0 HB3 ASN A 47 1.347 -4.208 -10.486 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.103 -5.127 -8.480 1.00 0.84 H new ATOM 0 HD22 ASN A 47 2.942 -3.870 -8.922 1.00 0.84 H new ATOM 701 N ASP A 48 0.440 -7.563 -8.401 1.00 0.53 N ATOM 702 CA ASP A 48 0.270 -8.956 -8.006 1.00 0.55 C ATOM 703 C ASP A 48 1.046 -9.205 -6.713 1.00 0.54 C ATOM 704 O ASP A 48 1.272 -10.339 -6.297 1.00 0.72 O ATOM 705 CB ASP A 48 0.747 -9.887 -9.131 1.00 0.68 C ATOM 706 CG ASP A 48 0.571 -11.361 -8.811 1.00 1.24 C ATOM 707 OD1 ASP A 48 -0.575 -11.796 -8.572 1.00 1.63 O ATOM 708 OD2 ASP A 48 1.586 -12.093 -8.797 1.00 2.13 O ATOM 0 H ASP A 48 1.277 -7.123 -8.018 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.785 -9.166 -7.829 1.00 0.55 H new ATOM 0 HB2 ASP A 48 0.198 -9.653 -10.043 1.00 0.68 H new ATOM 0 HB3 ASP A 48 1.800 -9.690 -9.333 1.00 0.68 H new ATOM 712 N ARG A 49 1.423 -8.113 -6.070 1.00 0.43 N ATOM 713 CA ARG A 49 2.213 -8.160 -4.848 1.00 0.48 C ATOM 714 C ARG A 49 1.425 -7.563 -3.696 1.00 0.34 C ATOM 715 O ARG A 49 1.208 -6.353 -3.641 1.00 0.31 O ATOM 716 CB ARG A 49 3.538 -7.395 -5.023 1.00 0.65 C ATOM 717 CG ARG A 49 4.517 -8.068 -5.989 1.00 1.12 C ATOM 718 CD ARG A 49 5.536 -7.106 -6.632 1.00 1.33 C ATOM 719 NE ARG A 49 6.825 -7.050 -5.924 1.00 1.21 N ATOM 720 CZ ARG A 49 8.009 -6.933 -6.529 1.00 1.15 C ATOM 721 NH1 ARG A 49 8.090 -6.864 -7.854 1.00 1.54 N ATOM 722 NH2 ARG A 49 9.121 -6.885 -5.808 1.00 1.51 N ATOM 0 H ARG A 49 1.191 -7.169 -6.379 1.00 0.43 H new ATOM 0 HA ARG A 49 2.441 -9.203 -4.628 1.00 0.48 H new ATOM 0 HB2 ARG A 49 3.321 -6.389 -5.382 1.00 0.65 H new ATOM 0 HB3 ARG A 49 4.017 -7.289 -4.050 1.00 0.65 H new ATOM 0 HG2 ARG A 49 5.059 -8.848 -5.454 1.00 1.12 H new ATOM 0 HG3 ARG A 49 3.950 -8.559 -6.780 1.00 1.12 H new ATOM 0 HD2 ARG A 49 5.711 -7.412 -7.663 1.00 1.33 H new ATOM 0 HD3 ARG A 49 5.106 -6.105 -6.666 1.00 1.33 H new ATOM 0 HE ARG A 49 6.813 -7.104 -4.906 1.00 1.21 H new ATOM 0 HH11 ARG A 49 7.242 -6.900 -8.419 1.00 1.54 H new ATOM 0 HH12 ARG A 49 9.000 -6.775 -8.305 1.00 1.54 H new ATOM 0 HH21 ARG A 49 9.072 -6.938 -4.791 1.00 1.51 H new ATOM 0 HH22 ARG A 49 10.025 -6.796 -6.271 1.00 1.51 H new ATOM 733 N GLN A 50 0.973 -8.416 -2.797 1.00 0.32 N ATOM 734 CA GLN A 50 0.278 -7.960 -1.604 1.00 0.28 C ATOM 735 C GLN A 50 1.211 -8.017 -0.403 1.00 0.29 C ATOM 736 O GLN A 50 1.556 -9.084 0.098 1.00 0.61 O ATOM 737 CB GLN A 50 -1.016 -8.758 -1.361 1.00 0.45 C ATOM 738 CG GLN A 50 -0.841 -10.266 -1.291 1.00 0.79 C ATOM 739 CD GLN A 50 -1.137 -10.837 0.087 1.00 1.58 C ATOM 740 OE1 GLN A 50 -0.247 -10.985 0.926 1.00 2.23 O ATOM 741 NE2 GLN A 50 -2.397 -11.149 0.333 1.00 1.90 N ATOM 0 H GLN A 50 1.073 -9.429 -2.868 1.00 0.32 H new ATOM 0 HA GLN A 50 -0.021 -6.923 -1.755 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -1.465 -8.416 -0.428 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.722 -8.527 -2.158 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -1.499 -10.737 -2.022 1.00 0.79 H new ATOM 0 HG3 GLN A 50 0.181 -10.521 -1.572 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -3.106 -11.012 -0.387 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -2.661 -11.527 1.243 1.00 1.90 H new ATOM 748 N GLY A 51 1.625 -6.853 0.051 1.00 0.16 N ATOM 749 CA GLY A 51 2.632 -6.786 1.082 1.00 0.14 C ATOM 750 C GLY A 51 2.490 -5.553 1.939 1.00 0.13 C ATOM 751 O GLY A 51 1.454 -4.888 1.905 1.00 0.18 O ATOM 0 H GLY A 51 1.282 -5.950 -0.275 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.565 -7.673 1.711 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.621 -6.795 0.623 1.00 0.14 H new ATOM 755 N PHE A 52 3.522 -5.247 2.704 1.00 0.09 N ATOM 756 CA PHE A 52 3.482 -4.107 3.602 1.00 0.09 C ATOM 757 C PHE A 52 4.140 -2.874 2.995 1.00 0.10 C ATOM 758 O PHE A 52 5.085 -2.969 2.200 1.00 0.13 O ATOM 759 CB PHE A 52 4.158 -4.436 4.938 1.00 0.11 C ATOM 760 CG PHE A 52 3.363 -5.358 5.816 1.00 0.15 C ATOM 761 CD1 PHE A 52 2.175 -4.935 6.387 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.809 -6.643 6.079 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.444 -5.773 7.203 1.00 0.32 C ATOM 764 CE2 PHE A 52 3.080 -7.487 6.896 1.00 0.34 C ATOM 765 CZ PHE A 52 1.896 -7.050 7.458 1.00 0.30 C ATOM 0 H PHE A 52 4.397 -5.771 2.722 1.00 0.09 H new ATOM 0 HA PHE A 52 2.429 -3.884 3.772 1.00 0.09 H new ATOM 0 HB2 PHE A 52 5.130 -4.888 4.740 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.343 -3.507 5.478 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.816 -3.936 6.191 1.00 0.27 H new ATOM 0 HD2 PHE A 52 4.734 -6.988 5.642 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.519 -5.429 7.641 1.00 0.32 H new ATOM 0 HE2 PHE A 52 3.436 -8.487 7.095 1.00 0.34 H new ATOM 0 HZ PHE A 52 1.325 -7.708 8.096 1.00 0.30 H new ATOM 774 N VAL A 53 3.592 -1.725 3.371 1.00 0.09 N ATOM 775 CA VAL A 53 4.177 -0.421 3.085 1.00 0.10 C ATOM 776 C VAL A 53 4.052 0.451 4.328 1.00 0.09 C ATOM 777 O VAL A 53 3.234 0.159 5.205 1.00 0.12 O ATOM 778 CB VAL A 53 3.478 0.306 1.911 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.660 -0.452 0.614 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.999 0.522 2.202 1.00 0.13 C ATOM 0 H VAL A 53 2.716 -1.672 3.891 1.00 0.09 H new ATOM 0 HA VAL A 53 5.217 -0.585 2.803 1.00 0.10 H new ATOM 0 HB VAL A 53 3.949 1.283 1.802 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.158 0.082 -0.193 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.723 -0.536 0.388 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.230 -1.449 0.712 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.534 1.035 1.360 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.513 -0.442 2.353 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.890 1.128 3.101 1.00 0.13 H new ATOM 790 N PRO A 54 4.851 1.519 4.444 1.00 0.11 N ATOM 791 CA PRO A 54 4.692 2.466 5.535 1.00 0.11 C ATOM 792 C PRO A 54 3.400 3.258 5.377 1.00 0.12 C ATOM 793 O PRO A 54 3.102 3.756 4.290 1.00 0.12 O ATOM 794 CB PRO A 54 5.902 3.393 5.434 1.00 0.12 C ATOM 795 CG PRO A 54 6.777 2.843 4.352 1.00 0.28 C ATOM 796 CD PRO A 54 5.943 1.885 3.535 1.00 0.18 C ATOM 0 HA PRO A 54 4.636 1.967 6.502 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.591 4.411 5.200 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.438 3.434 6.382 1.00 0.12 H new ATOM 0 HG2 PRO A 54 7.162 3.647 3.725 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.639 2.332 4.780 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.568 2.355 2.626 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.519 1.012 3.228 1.00 0.18 H new ATOM 801 N ALA A 55 2.643 3.368 6.459 1.00 0.13 N ATOM 802 CA ALA A 55 1.352 4.052 6.445 1.00 0.16 C ATOM 803 C ALA A 55 1.485 5.495 5.967 1.00 0.17 C ATOM 804 O ALA A 55 0.549 6.060 5.406 1.00 0.30 O ATOM 805 CB ALA A 55 0.730 4.016 7.834 1.00 0.20 C ATOM 0 H ALA A 55 2.902 2.988 7.369 1.00 0.13 H new ATOM 0 HA ALA A 55 0.703 3.528 5.743 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.232 4.528 7.815 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.584 2.980 8.141 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.392 4.514 8.542 1.00 0.20 H new ATOM 811 N ALA A 56 2.657 6.078 6.177 1.00 0.12 N ATOM 812 CA ALA A 56 2.911 7.465 5.802 1.00 0.13 C ATOM 813 C ALA A 56 3.240 7.610 4.314 1.00 0.14 C ATOM 814 O ALA A 56 3.354 8.724 3.804 1.00 0.27 O ATOM 815 CB ALA A 56 4.048 8.022 6.638 1.00 0.14 C ATOM 0 H ALA A 56 3.453 5.609 6.608 1.00 0.12 H new ATOM 0 HA ALA A 56 1.998 8.030 5.991 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.234 9.058 6.355 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.779 7.977 7.693 1.00 0.14 H new ATOM 0 HB3 ALA A 56 4.948 7.432 6.467 1.00 0.14 H new ATOM 821 N TYR A 57 3.382 6.490 3.617 1.00 0.10 N ATOM 822 CA TYR A 57 3.800 6.516 2.212 1.00 0.11 C ATOM 823 C TYR A 57 2.613 6.424 1.265 1.00 0.11 C ATOM 824 O TYR A 57 2.713 6.783 0.088 1.00 0.16 O ATOM 825 CB TYR A 57 4.807 5.399 1.909 1.00 0.12 C ATOM 826 CG TYR A 57 6.233 5.766 2.259 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.544 6.349 3.480 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.262 5.546 1.356 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.843 6.698 3.792 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.563 5.895 1.659 1.00 0.26 C ATOM 831 CZ TYR A 57 8.849 6.471 2.878 1.00 0.31 C ATOM 832 OH TYR A 57 10.143 6.824 3.184 1.00 0.39 O ATOM 0 H TYR A 57 3.217 5.557 3.993 1.00 0.10 H new ATOM 0 HA TYR A 57 4.287 7.477 2.047 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.523 4.504 2.463 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.753 5.149 0.849 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.758 6.532 4.197 1.00 0.22 H new ATOM 0 HD2 TYR A 57 7.042 5.094 0.400 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.070 7.147 4.748 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.353 5.717 0.944 1.00 0.26 H new ATOM 0 HH TYR A 57 10.730 6.596 2.434 1.00 0.39 H new ATOM 841 N VAL A 58 1.496 5.944 1.776 1.00 0.10 N ATOM 842 CA VAL A 58 0.282 5.858 0.984 1.00 0.09 C ATOM 843 C VAL A 58 -0.801 6.740 1.588 1.00 0.12 C ATOM 844 O VAL A 58 -0.797 7.003 2.791 1.00 0.18 O ATOM 845 CB VAL A 58 -0.218 4.404 0.869 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.828 3.544 0.180 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.554 3.833 2.238 1.00 0.18 C ATOM 0 H VAL A 58 1.403 5.608 2.734 1.00 0.10 H new ATOM 0 HA VAL A 58 0.514 6.210 -0.021 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.128 4.402 0.270 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.464 2.519 0.104 1.00 0.14 H new ATOM 0 HG12 VAL A 58 1.020 3.935 -0.819 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.751 3.559 0.760 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.904 2.807 2.128 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.336 3.847 2.867 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.335 4.435 2.702 1.00 0.18 H new ATOM 857 N LYS A 59 -1.715 7.213 0.758 1.00 0.10 N ATOM 858 CA LYS A 59 -2.754 8.122 1.218 1.00 0.14 C ATOM 859 C LYS A 59 -4.137 7.537 0.982 1.00 0.13 C ATOM 860 O LYS A 59 -4.356 6.812 0.013 1.00 0.13 O ATOM 861 CB LYS A 59 -2.622 9.473 0.510 1.00 0.20 C ATOM 862 CG LYS A 59 -3.670 10.492 0.918 1.00 0.26 C ATOM 863 CD LYS A 59 -3.410 11.851 0.296 1.00 0.72 C ATOM 864 CE LYS A 59 -4.425 12.874 0.777 1.00 0.75 C ATOM 865 NZ LYS A 59 -4.493 12.932 2.260 1.00 1.40 N ATOM 0 H LYS A 59 -1.760 6.984 -0.235 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.628 8.268 2.291 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.633 9.883 0.715 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -2.685 9.314 -0.567 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.656 10.138 0.618 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.682 10.586 2.004 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -2.404 12.185 0.550 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -3.455 11.772 -0.790 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -4.162 13.857 0.387 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.408 12.625 0.378 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -4.963 13.813 2.552 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -5.033 12.117 2.615 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -3.530 12.907 2.653 1.00 1.40 H new ATOM 875 N LYS A 60 -5.066 7.856 1.870 1.00 0.19 N ATOM 876 CA LYS A 60 -6.438 7.395 1.733 1.00 0.26 C ATOM 877 C LYS A 60 -7.119 8.075 0.556 1.00 0.30 C ATOM 878 O LYS A 60 -7.203 9.301 0.498 1.00 0.43 O ATOM 879 CB LYS A 60 -7.257 7.690 2.995 1.00 0.37 C ATOM 880 CG LYS A 60 -6.842 6.913 4.235 1.00 0.58 C ATOM 881 CD LYS A 60 -7.246 5.444 4.163 1.00 0.38 C ATOM 882 CE LYS A 60 -8.714 5.262 3.763 1.00 0.68 C ATOM 883 NZ LYS A 60 -9.652 5.950 4.693 1.00 1.32 N ATOM 0 H LYS A 60 -4.894 8.433 2.694 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.395 6.318 1.572 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.186 8.756 3.213 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.305 7.476 2.786 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.762 6.984 4.360 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -7.296 7.369 5.115 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.609 4.930 3.443 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -7.075 4.975 5.132 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.862 5.647 2.754 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -8.950 4.198 3.736 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -10.612 5.572 4.561 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -9.348 5.789 5.675 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -9.652 6.971 4.494 1.00 1.32 H new ATOM 893 N LEU A 61 -7.598 7.276 -0.378 1.00 0.26 N ATOM 894 CA LEU A 61 -8.498 7.762 -1.412 1.00 0.31 C ATOM 895 C LEU A 61 -9.926 7.519 -0.946 1.00 0.43 C ATOM 896 O LEU A 61 -10.840 7.284 -1.736 1.00 0.60 O ATOM 897 CB LEU A 61 -8.236 7.040 -2.736 1.00 0.29 C ATOM 898 CG LEU A 61 -6.893 7.343 -3.414 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.652 6.348 -4.533 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.867 8.763 -3.966 1.00 0.35 C ATOM 0 H LEU A 61 -7.379 6.282 -0.444 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.334 8.826 -1.580 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.297 5.966 -2.559 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.037 7.295 -3.430 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.102 7.254 -2.669 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.698 6.565 -5.013 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.631 5.338 -4.124 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.454 6.425 -5.267 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.904 8.951 -4.441 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.663 8.882 -4.700 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.015 9.473 -3.152 1.00 0.35 H new ATOM 911 N ASP A 62 -10.088 7.607 0.363 1.00 0.49 N ATOM 912 CA ASP A 62 -11.325 7.272 1.035 1.00 0.64 C ATOM 913 C ASP A 62 -11.551 8.230 2.193 1.00 0.71 C ATOM 914 O ASP A 62 -12.423 9.108 2.078 1.00 1.41 O ATOM 915 CB ASP A 62 -11.251 5.832 1.542 1.00 0.72 C ATOM 916 CG ASP A 62 -12.399 5.463 2.457 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.503 5.188 1.948 1.00 1.00 O ATOM 918 OD2 ASP A 62 -12.184 5.422 3.692 1.00 1.11 O ATOM 919 OXT ASP A 62 -10.812 8.133 3.200 1.00 1.24 O ATOM 0 H ASP A 62 -9.351 7.918 0.996 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.159 7.361 0.339 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.242 5.153 0.689 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.310 5.689 2.074 1.00 0.72 H new TER 923 ASP A 62