USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=19 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 16 GLN : amide:sc= -3.1! K(o=-2!,f=-0.028) USER MOD Set 1.2: A 24 THR OG1 : rot 86:sc= 1.11 USER MOD Set 2.1: A 15 TYR OH : rot -150:sc= 1.6 USER MOD Set 2.2: A 18 LYS NZ :NH3+ 136:sc= 0.519 (180deg=0.0208) USER MOD Single : A 1 MET CE :methyl -160:sc= -0.167 (180deg=-0.697) USER MOD Single : A 1 MET N :NH3+ 155:sc= 0.406 (180deg=0.181) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0367 USER MOD Single : A 6 LYS NZ :NH3+ 168:sc= 0.987 (180deg=0.241) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 81:sc= 1.22 USER MOD Single : A 25 MET CE :methyl 139:sc= -0.437 (180deg=-1.32) USER MOD Single : A 26 LYS NZ :NH3+ 148:sc= 1.24 (180deg=0.775) USER MOD Single : A 27 LYS NZ :NH3+ -142:sc= 1.19 (180deg=0.174) USER MOD Single : A 32 THR OG1 : rot 170:sc= -0.284 USER MOD Single : A 35 ASN : amide:sc= -6.42! C(o=-6.4!,f=-4.9!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -33:sc= 0.15 USER MOD Single : A 38 ASN : amide:sc= -1.13 X(o=-1.1,f=-0.89) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -110:sc= 0.43 (180deg=-0.0434) USER MOD Single : A 47 ASN : amide:sc= -1.56! C(o=-1.6!,f=-6!) USER MOD Single : A 50 GLN : amide:sc= 1.1 K(o=1.1,f=-1.5!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 168:sc= -0.007 (180deg=-0.124) USER MOD Single : A 60 LYS NZ :NH3+ -177:sc= 0.847 (180deg=0.82) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.931 -6.274 -0.454 1.00 5.28 N ATOM 2 CA MET A 1 -16.573 -5.879 -1.732 1.00 5.50 C ATOM 3 C MET A 1 -16.180 -6.852 -2.840 1.00 5.05 C ATOM 4 O MET A 1 -16.913 -7.789 -3.147 1.00 5.82 O ATOM 5 CB MET A 1 -16.170 -4.449 -2.114 1.00 5.68 C ATOM 6 CG MET A 1 -16.867 -3.924 -3.360 1.00 5.70 C ATOM 7 SD MET A 1 -16.282 -2.284 -3.839 1.00 6.67 S ATOM 8 CE MET A 1 -16.670 -1.337 -2.368 1.00 7.40 C ATOM 0 H1 MET A 1 -15.838 -5.440 0.160 1.00 5.28 H new ATOM 0 H2 MET A 1 -16.516 -6.990 0.022 1.00 5.28 H new ATOM 0 H3 MET A 1 -14.988 -6.669 -0.647 1.00 5.28 H new ATOM 0 HA MET A 1 -17.655 -5.911 -1.603 1.00 5.50 H new ATOM 0 HB2 MET A 1 -16.391 -3.784 -1.279 1.00 5.68 H new ATOM 0 HB3 MET A 1 -15.092 -4.416 -2.271 1.00 5.68 H new ATOM 0 HG2 MET A 1 -16.705 -4.619 -4.184 1.00 5.70 H new ATOM 0 HG3 MET A 1 -17.942 -3.886 -3.182 1.00 5.70 H new ATOM 0 HE1 MET A 1 -16.706 -0.276 -2.617 1.00 7.40 H new ATOM 0 HE2 MET A 1 -17.638 -1.651 -1.978 1.00 7.40 H new ATOM 0 HE3 MET A 1 -15.902 -1.506 -1.613 1.00 7.40 H new ATOM 18 N ASP A 2 -15.014 -6.622 -3.430 1.00 4.11 N ATOM 19 CA ASP A 2 -14.464 -7.520 -4.447 1.00 4.14 C ATOM 20 C ASP A 2 -13.238 -8.217 -3.881 1.00 3.60 C ATOM 21 O ASP A 2 -12.602 -9.046 -4.532 1.00 4.11 O ATOM 22 CB ASP A 2 -14.098 -6.754 -5.728 1.00 4.65 C ATOM 23 CG ASP A 2 -13.115 -5.625 -5.482 1.00 4.95 C ATOM 24 OD1 ASP A 2 -13.290 -4.886 -4.488 1.00 5.34 O ATOM 25 OD2 ASP A 2 -12.152 -5.475 -6.266 1.00 5.15 O ATOM 0 H ASP A 2 -14.424 -5.816 -3.222 1.00 4.11 H new ATOM 0 HA ASP A 2 -15.221 -8.259 -4.711 1.00 4.14 H new ATOM 0 HB2 ASP A 2 -13.671 -7.449 -6.451 1.00 4.65 H new ATOM 0 HB3 ASP A 2 -15.006 -6.348 -6.174 1.00 4.65 H new ATOM 29 N GLU A 3 -12.925 -7.851 -2.654 1.00 3.12 N ATOM 30 CA GLU A 3 -11.866 -8.461 -1.880 1.00 3.24 C ATOM 31 C GLU A 3 -12.220 -8.245 -0.411 1.00 4.03 C ATOM 32 O GLU A 3 -13.210 -7.556 -0.127 1.00 4.38 O ATOM 33 CB GLU A 3 -10.516 -7.814 -2.235 1.00 2.84 C ATOM 34 CG GLU A 3 -9.308 -8.475 -1.583 1.00 2.76 C ATOM 35 CD GLU A 3 -9.164 -9.934 -1.961 1.00 3.28 C ATOM 36 OE1 GLU A 3 -8.557 -10.219 -3.014 1.00 3.70 O ATOM 37 OE2 GLU A 3 -9.654 -10.802 -1.208 1.00 3.72 O ATOM 0 H GLU A 3 -13.412 -7.104 -2.158 1.00 3.12 H new ATOM 0 HA GLU A 3 -11.772 -9.526 -2.093 1.00 3.24 H new ATOM 0 HB2 GLU A 3 -10.388 -7.840 -3.317 1.00 2.84 H new ATOM 0 HB3 GLU A 3 -10.542 -6.764 -1.942 1.00 2.84 H new ATOM 0 HG2 GLU A 3 -8.405 -7.938 -1.873 1.00 2.76 H new ATOM 0 HG3 GLU A 3 -9.394 -8.392 -0.500 1.00 2.76 H new ATOM 42 N THR A 4 -11.455 -8.822 0.517 1.00 4.66 N ATOM 43 CA THR A 4 -11.679 -8.588 1.948 1.00 5.58 C ATOM 44 C THR A 4 -11.684 -7.087 2.279 1.00 5.33 C ATOM 45 O THR A 4 -12.290 -6.657 3.264 1.00 6.06 O ATOM 46 CB THR A 4 -10.611 -9.297 2.809 1.00 6.42 C ATOM 47 OG1 THR A 4 -10.231 -10.534 2.186 1.00 6.48 O ATOM 48 CG2 THR A 4 -11.149 -9.587 4.202 1.00 7.49 C ATOM 0 H THR A 4 -10.680 -9.451 0.308 1.00 4.66 H new ATOM 0 HA THR A 4 -12.658 -9.005 2.184 1.00 5.58 H new ATOM 0 HB THR A 4 -9.745 -8.640 2.893 1.00 6.42 H new ATOM 0 HG1 THR A 4 -9.552 -10.981 2.733 1.00 6.48 H new ATOM 0 HG21 THR A 4 -10.381 -10.087 4.792 1.00 7.49 H new ATOM 0 HG22 THR A 4 -11.427 -8.651 4.687 1.00 7.49 H new ATOM 0 HG23 THR A 4 -12.025 -10.231 4.127 1.00 7.49 H new ATOM 56 N GLY A 5 -11.020 -6.296 1.442 1.00 4.43 N ATOM 57 CA GLY A 5 -11.000 -4.861 1.613 1.00 4.21 C ATOM 58 C GLY A 5 -10.680 -4.164 0.310 1.00 3.11 C ATOM 59 O GLY A 5 -10.240 -4.807 -0.644 1.00 3.19 O ATOM 0 H GLY A 5 -10.490 -6.633 0.639 1.00 4.43 H new ATOM 0 HA2 GLY A 5 -11.968 -4.522 1.983 1.00 4.21 H new ATOM 0 HA3 GLY A 5 -10.259 -4.591 2.365 1.00 4.21 H new ATOM 63 N LYS A 6 -10.920 -2.863 0.255 1.00 2.42 N ATOM 64 CA LYS A 6 -10.599 -2.080 -0.922 1.00 1.61 C ATOM 65 C LYS A 6 -10.127 -0.697 -0.527 1.00 1.49 C ATOM 66 O LYS A 6 -8.931 -0.478 -0.358 1.00 2.26 O ATOM 67 CB LYS A 6 -11.800 -2.013 -1.866 1.00 0.85 C ATOM 68 CG LYS A 6 -11.580 -1.156 -3.102 1.00 1.00 C ATOM 69 CD LYS A 6 -10.303 -1.509 -3.845 1.00 1.21 C ATOM 70 CE LYS A 6 -10.374 -2.903 -4.456 1.00 1.55 C ATOM 71 NZ LYS A 6 -11.459 -3.013 -5.465 1.00 2.48 N ATOM 0 H LYS A 6 -11.338 -2.328 1.016 1.00 2.42 H new ATOM 0 HA LYS A 6 -9.784 -2.569 -1.456 1.00 1.61 H new ATOM 0 HB2 LYS A 6 -12.056 -3.025 -2.181 1.00 0.85 H new ATOM 0 HB3 LYS A 6 -12.657 -1.624 -1.317 1.00 0.85 H new ATOM 0 HG2 LYS A 6 -12.430 -1.272 -3.775 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -11.546 -0.107 -2.809 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.125 -0.776 -4.631 1.00 1.21 H new ATOM 0 HD3 LYS A 6 -9.457 -1.454 -3.160 1.00 1.21 H new ATOM 0 HE2 LYS A 6 -9.419 -3.143 -4.923 1.00 1.55 H new ATOM 0 HE3 LYS A 6 -10.537 -3.637 -3.667 1.00 1.55 H new ATOM 0 HZ1 LYS A 6 -11.348 -3.899 -5.999 1.00 2.48 H new ATOM 0 HZ2 LYS A 6 -12.381 -3.011 -4.985 1.00 2.48 H new ATOM 0 HZ3 LYS A 6 -11.408 -2.206 -6.119 1.00 2.48 H new ATOM 81 N GLU A 7 -11.065 0.227 -0.417 1.00 0.78 N ATOM 82 CA GLU A 7 -10.807 1.584 0.079 1.00 0.62 C ATOM 83 C GLU A 7 -9.988 2.434 -0.905 1.00 0.44 C ATOM 84 O GLU A 7 -10.243 3.626 -1.057 1.00 0.47 O ATOM 85 CB GLU A 7 -10.119 1.533 1.453 1.00 0.63 C ATOM 86 CG GLU A 7 -11.088 1.435 2.621 1.00 0.76 C ATOM 87 CD GLU A 7 -12.048 0.266 2.501 1.00 1.63 C ATOM 88 OE1 GLU A 7 -11.588 -0.879 2.310 1.00 2.15 O ATOM 89 OE2 GLU A 7 -13.272 0.488 2.585 1.00 2.48 O ATOM 0 H GLU A 7 -12.040 0.063 -0.670 1.00 0.78 H new ATOM 0 HA GLU A 7 -11.777 2.072 0.181 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -9.445 0.677 1.480 1.00 0.63 H new ATOM 0 HB3 GLU A 7 -9.506 2.426 1.575 1.00 0.63 H new ATOM 0 HG2 GLU A 7 -10.522 1.339 3.548 1.00 0.76 H new ATOM 0 HG3 GLU A 7 -11.659 2.361 2.690 1.00 0.76 H new ATOM 94 N LEU A 8 -9.032 1.796 -1.579 1.00 0.38 N ATOM 95 CA LEU A 8 -8.114 2.450 -2.514 1.00 0.31 C ATOM 96 C LEU A 8 -7.212 3.483 -1.828 1.00 0.29 C ATOM 97 O LEU A 8 -7.672 4.473 -1.251 1.00 0.42 O ATOM 98 CB LEU A 8 -8.881 3.087 -3.679 1.00 0.33 C ATOM 99 CG LEU A 8 -9.559 2.096 -4.631 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.429 2.835 -5.635 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.526 1.246 -5.358 1.00 0.65 C ATOM 0 H LEU A 8 -8.870 0.793 -1.490 1.00 0.38 H new ATOM 0 HA LEU A 8 -7.461 1.672 -2.909 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.641 3.754 -3.272 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -8.191 3.704 -4.254 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.190 1.435 -4.037 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.903 2.117 -6.304 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -11.197 3.399 -5.105 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.812 3.520 -6.217 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.033 0.551 -6.027 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.866 1.892 -5.937 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -7.939 0.686 -4.630 1.00 0.65 H new ATOM 112 N VAL A 9 -5.911 3.243 -1.892 1.00 0.16 N ATOM 113 CA VAL A 9 -4.941 4.181 -1.366 1.00 0.14 C ATOM 114 C VAL A 9 -4.026 4.653 -2.479 1.00 0.12 C ATOM 115 O VAL A 9 -3.663 3.889 -3.375 1.00 0.15 O ATOM 116 CB VAL A 9 -4.095 3.598 -0.208 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.917 3.510 1.067 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.533 2.233 -0.576 1.00 0.15 C ATOM 0 H VAL A 9 -5.506 2.403 -2.305 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.505 5.019 -0.956 1.00 0.14 H new ATOM 0 HB VAL A 9 -3.257 4.273 -0.032 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -4.303 3.098 1.868 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -5.260 4.506 1.348 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.779 2.863 0.901 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.943 1.846 0.255 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.353 1.547 -0.789 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.900 2.326 -1.458 1.00 0.15 H new ATOM 128 N LEU A 10 -3.677 5.918 -2.426 1.00 0.11 N ATOM 129 CA LEU A 10 -2.862 6.526 -3.452 1.00 0.10 C ATOM 130 C LEU A 10 -1.399 6.546 -3.020 1.00 0.08 C ATOM 131 O LEU A 10 -1.064 7.096 -1.967 1.00 0.10 O ATOM 132 CB LEU A 10 -3.378 7.943 -3.738 1.00 0.12 C ATOM 133 CG LEU A 10 -2.358 8.921 -4.320 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.070 8.590 -5.774 1.00 0.16 C ATOM 135 CD2 LEU A 10 -2.847 10.354 -4.176 1.00 0.17 C ATOM 0 H LEU A 10 -3.949 6.552 -1.674 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.929 5.940 -4.369 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.218 7.870 -4.429 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.765 8.362 -2.809 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.428 8.823 -3.760 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.342 9.297 -6.171 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.669 7.579 -5.844 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -2.992 8.656 -6.352 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.107 11.035 -4.596 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -3.791 10.471 -4.708 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -2.994 10.584 -3.121 1.00 0.17 H new ATOM 146 N ALA A 11 -0.542 5.918 -3.816 1.00 0.07 N ATOM 147 CA ALA A 11 0.885 5.911 -3.545 1.00 0.08 C ATOM 148 C ALA A 11 1.465 7.303 -3.757 1.00 0.08 C ATOM 149 O ALA A 11 1.484 7.810 -4.880 1.00 0.10 O ATOM 150 CB ALA A 11 1.589 4.894 -4.434 1.00 0.10 C ATOM 0 H ALA A 11 -0.814 5.407 -4.656 1.00 0.07 H new ATOM 0 HA ALA A 11 1.044 5.624 -2.506 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.658 4.901 -4.219 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.186 3.900 -4.240 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.428 5.152 -5.481 1.00 0.10 H new ATOM 156 N LEU A 12 1.916 7.924 -2.678 1.00 0.11 N ATOM 157 CA LEU A 12 2.429 9.288 -2.740 1.00 0.11 C ATOM 158 C LEU A 12 3.863 9.319 -3.222 1.00 0.11 C ATOM 159 O LEU A 12 4.261 10.222 -3.956 1.00 0.11 O ATOM 160 CB LEU A 12 2.374 9.941 -1.364 1.00 0.15 C ATOM 161 CG LEU A 12 0.979 10.052 -0.746 1.00 0.13 C ATOM 162 CD1 LEU A 12 1.063 10.651 0.648 1.00 0.14 C ATOM 163 CD2 LEU A 12 0.067 10.885 -1.635 1.00 0.15 C ATOM 0 H LEU A 12 1.938 7.507 -1.748 1.00 0.11 H new ATOM 0 HA LEU A 12 1.800 9.834 -3.444 1.00 0.11 H new ATOM 0 HB2 LEU A 12 3.010 9.372 -0.685 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.801 10.941 -1.438 1.00 0.15 H new ATOM 0 HG LEU A 12 0.555 9.051 -0.664 1.00 0.13 H new ATOM 0 HD11 LEU A 12 0.062 10.723 1.074 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.682 10.015 1.281 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.506 11.645 0.591 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -0.921 10.953 -1.180 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.484 11.886 -1.748 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.016 10.413 -2.614 1.00 0.15 H new ATOM 174 N TYR A 13 4.640 8.346 -2.784 1.00 0.14 N ATOM 175 CA TYR A 13 6.065 8.344 -3.053 1.00 0.13 C ATOM 176 C TYR A 13 6.484 7.002 -3.639 1.00 0.15 C ATOM 177 O TYR A 13 5.859 5.980 -3.347 1.00 0.21 O ATOM 178 CB TYR A 13 6.841 8.609 -1.756 1.00 0.15 C ATOM 179 CG TYR A 13 6.216 9.671 -0.866 1.00 0.17 C ATOM 180 CD1 TYR A 13 6.042 10.971 -1.326 1.00 0.20 C ATOM 181 CD2 TYR A 13 5.799 9.375 0.425 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.472 11.943 -0.526 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.229 10.341 1.231 1.00 0.25 C ATOM 184 CZ TYR A 13 5.077 11.609 0.775 1.00 0.24 C ATOM 185 OH TYR A 13 4.500 12.586 1.556 1.00 0.28 O ATOM 0 H TYR A 13 4.309 7.548 -2.241 1.00 0.14 H new ATOM 0 HA TYR A 13 6.290 9.131 -3.772 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.917 7.678 -1.194 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.857 8.913 -2.008 1.00 0.15 H new ATOM 0 HD1 TYR A 13 6.358 11.226 -2.327 1.00 0.20 H new ATOM 0 HD2 TYR A 13 5.923 8.372 0.806 1.00 0.21 H new ATOM 0 HE1 TYR A 13 5.333 12.947 -0.899 1.00 0.23 H new ATOM 0 HE2 TYR A 13 4.903 10.085 2.228 1.00 0.25 H new ATOM 0 HH TYR A 13 4.275 12.213 2.434 1.00 0.28 H new ATOM 194 N ASP A 14 7.518 7.003 -4.477 1.00 0.15 N ATOM 195 CA ASP A 14 8.066 5.755 -4.997 1.00 0.17 C ATOM 196 C ASP A 14 8.660 4.969 -3.839 1.00 0.15 C ATOM 197 O ASP A 14 9.560 5.459 -3.156 1.00 0.27 O ATOM 198 CB ASP A 14 9.173 5.999 -6.034 1.00 0.24 C ATOM 199 CG ASP A 14 8.927 7.185 -6.940 1.00 0.78 C ATOM 200 OD1 ASP A 14 9.029 8.337 -6.466 1.00 0.97 O ATOM 201 OD2 ASP A 14 8.597 6.971 -8.127 1.00 1.47 O ATOM 0 H ASP A 14 7.989 7.845 -4.807 1.00 0.15 H new ATOM 0 HA ASP A 14 7.258 5.209 -5.484 1.00 0.17 H new ATOM 0 HB2 ASP A 14 10.118 6.146 -5.511 1.00 0.24 H new ATOM 0 HB3 ASP A 14 9.283 5.105 -6.647 1.00 0.24 H new ATOM 205 N TYR A 15 8.159 3.770 -3.611 1.00 0.10 N ATOM 206 CA TYR A 15 8.608 2.977 -2.484 1.00 0.10 C ATOM 207 C TYR A 15 9.299 1.711 -2.949 1.00 0.11 C ATOM 208 O TYR A 15 8.790 0.990 -3.809 1.00 0.18 O ATOM 209 CB TYR A 15 7.436 2.623 -1.572 1.00 0.10 C ATOM 210 CG TYR A 15 7.860 1.920 -0.305 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.585 2.580 0.679 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.521 0.594 -0.092 1.00 0.14 C ATOM 213 CE1 TYR A 15 8.963 1.932 1.837 1.00 0.19 C ATOM 214 CE2 TYR A 15 7.894 -0.061 1.057 1.00 0.17 C ATOM 215 CZ TYR A 15 8.660 0.648 2.027 1.00 0.19 C ATOM 216 OH TYR A 15 8.993 -0.045 3.164 1.00 0.22 O ATOM 0 H TYR A 15 7.445 3.326 -4.188 1.00 0.10 H new ATOM 0 HA TYR A 15 9.324 3.577 -1.923 1.00 0.10 H new ATOM 0 HB2 TYR A 15 6.898 3.535 -1.312 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.739 1.987 -2.117 1.00 0.10 H new ATOM 0 HD1 TYR A 15 8.857 3.615 0.536 1.00 0.16 H new ATOM 0 HD2 TYR A 15 6.953 0.065 -0.843 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.510 2.470 2.597 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.613 -1.091 1.221 1.00 0.17 H new ATOM 0 HH TYR A 15 9.121 -0.992 2.945 1.00 0.22 H new ATOM 225 N GLN A 16 10.458 1.445 -2.376 1.00 0.17 N ATOM 226 CA GLN A 16 11.211 0.251 -2.694 1.00 0.19 C ATOM 227 C GLN A 16 11.219 -0.700 -1.501 1.00 0.19 C ATOM 228 O GLN A 16 11.761 -0.378 -0.443 1.00 0.24 O ATOM 229 CB GLN A 16 12.640 0.626 -3.108 1.00 0.25 C ATOM 230 CG GLN A 16 13.501 -0.553 -3.527 1.00 0.78 C ATOM 231 CD GLN A 16 12.812 -1.453 -4.535 1.00 0.50 C ATOM 232 OE1 GLN A 16 12.905 -1.243 -5.745 1.00 0.50 O ATOM 233 NE2 GLN A 16 12.122 -2.471 -4.039 1.00 0.45 N ATOM 0 H GLN A 16 10.900 2.048 -1.682 1.00 0.17 H new ATOM 0 HA GLN A 16 10.735 -0.259 -3.531 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.592 1.337 -3.933 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.124 1.137 -2.276 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.433 -0.183 -3.954 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.764 -1.137 -2.645 1.00 0.78 H new ATOM 0 HE21 GLN A 16 12.071 -2.609 -3.030 1.00 0.45 H new ATOM 0 HE22 GLN A 16 11.643 -3.116 -4.667 1.00 0.45 H new ATOM 240 N GLU A 17 10.580 -1.853 -1.677 1.00 0.19 N ATOM 241 CA GLU A 17 10.557 -2.897 -0.658 1.00 0.21 C ATOM 242 C GLU A 17 11.980 -3.290 -0.257 1.00 0.29 C ATOM 243 O GLU A 17 12.855 -3.459 -1.111 1.00 0.33 O ATOM 244 CB GLU A 17 9.787 -4.123 -1.178 1.00 0.20 C ATOM 245 CG GLU A 17 10.457 -4.836 -2.345 1.00 0.24 C ATOM 246 CD GLU A 17 9.535 -5.807 -3.062 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.596 -5.346 -3.749 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.763 -7.030 -2.973 1.00 0.48 O ATOM 0 H GLU A 17 10.066 -2.089 -2.526 1.00 0.19 H new ATOM 0 HA GLU A 17 10.049 -2.511 0.226 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.660 -4.831 -0.359 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.790 -3.808 -1.484 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.817 -4.094 -3.057 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.330 -5.377 -1.979 1.00 0.24 H new ATOM 253 N LYS A 18 12.221 -3.383 1.044 1.00 0.35 N ATOM 254 CA LYS A 18 13.523 -3.799 1.546 1.00 0.46 C ATOM 255 C LYS A 18 13.515 -5.290 1.886 1.00 0.44 C ATOM 256 O LYS A 18 14.570 -5.922 1.961 1.00 0.57 O ATOM 257 CB LYS A 18 13.887 -3.002 2.810 1.00 0.58 C ATOM 258 CG LYS A 18 13.400 -1.565 2.794 1.00 1.30 C ATOM 259 CD LYS A 18 13.751 -0.851 4.087 1.00 1.26 C ATOM 260 CE LYS A 18 12.883 0.378 4.298 1.00 2.20 C ATOM 261 NZ LYS A 18 11.472 0.016 4.602 1.00 3.04 N ATOM 0 H LYS A 18 11.534 -3.177 1.769 1.00 0.35 H new ATOM 0 HA LYS A 18 14.261 -3.608 0.767 1.00 0.46 H new ATOM 0 HB2 LYS A 18 13.467 -3.508 3.680 1.00 0.58 H new ATOM 0 HB3 LYS A 18 14.970 -3.007 2.931 1.00 0.58 H new ATOM 0 HG2 LYS A 18 13.846 -1.037 1.951 1.00 1.30 H new ATOM 0 HG3 LYS A 18 12.320 -1.546 2.647 1.00 1.30 H new ATOM 0 HD2 LYS A 18 13.626 -1.535 4.927 1.00 1.26 H new ATOM 0 HD3 LYS A 18 14.801 -0.558 4.068 1.00 1.26 H new ATOM 0 HE2 LYS A 18 13.289 0.973 5.116 1.00 2.20 H new ATOM 0 HE3 LYS A 18 12.913 1.001 3.404 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 11.124 0.604 5.386 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 10.883 0.177 3.760 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 11.422 -0.987 4.873 1.00 3.04 H new ATOM 271 N SER A 19 12.324 -5.843 2.075 1.00 0.39 N ATOM 272 CA SER A 19 12.175 -7.183 2.618 1.00 0.40 C ATOM 273 C SER A 19 11.101 -7.953 1.838 1.00 0.36 C ATOM 274 O SER A 19 10.204 -7.337 1.264 1.00 0.29 O ATOM 275 CB SER A 19 11.787 -7.067 4.102 1.00 0.42 C ATOM 276 OG SER A 19 12.508 -6.020 4.731 1.00 0.85 O ATOM 0 H SER A 19 11.442 -5.379 1.858 1.00 0.39 H new ATOM 0 HA SER A 19 13.113 -7.730 2.527 1.00 0.40 H new ATOM 0 HB2 SER A 19 10.717 -6.881 4.189 1.00 0.42 H new ATOM 0 HB3 SER A 19 11.989 -8.010 4.610 1.00 0.42 H new ATOM 0 HG SER A 19 12.078 -5.162 4.533 1.00 0.85 H new ATOM 281 N PRO A 20 11.180 -9.304 1.801 1.00 0.45 N ATOM 282 CA PRO A 20 10.180 -10.163 1.126 1.00 0.48 C ATOM 283 C PRO A 20 8.848 -10.194 1.881 1.00 0.42 C ATOM 284 O PRO A 20 8.281 -11.253 2.152 1.00 0.66 O ATOM 285 CB PRO A 20 10.841 -11.541 1.142 1.00 0.62 C ATOM 286 CG PRO A 20 11.714 -11.509 2.342 1.00 0.63 C ATOM 287 CD PRO A 20 12.259 -10.110 2.402 1.00 0.56 C ATOM 0 HA PRO A 20 9.932 -9.807 0.126 1.00 0.48 H new ATOM 0 HB2 PRO A 20 10.100 -12.338 1.209 1.00 0.62 H new ATOM 0 HB3 PRO A 20 11.418 -11.717 0.234 1.00 0.62 H new ATOM 0 HG2 PRO A 20 11.151 -11.750 3.244 1.00 0.63 H new ATOM 0 HG3 PRO A 20 12.518 -12.241 2.263 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.469 -9.803 3.427 1.00 0.56 H new ATOM 0 HD3 PRO A 20 13.191 -10.016 1.844 1.00 0.56 H new ATOM 292 N ALA A 21 8.373 -9.011 2.196 1.00 0.28 N ATOM 293 CA ALA A 21 7.133 -8.807 2.931 1.00 0.24 C ATOM 294 C ALA A 21 6.590 -7.422 2.605 1.00 0.20 C ATOM 295 O ALA A 21 5.407 -7.138 2.794 1.00 0.28 O ATOM 296 CB ALA A 21 7.363 -8.955 4.428 1.00 0.27 C ATOM 0 H ALA A 21 8.843 -8.141 1.946 1.00 0.28 H new ATOM 0 HA ALA A 21 6.406 -9.563 2.633 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.423 -8.799 4.958 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.737 -9.956 4.641 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.093 -8.216 4.759 1.00 0.27 H new ATOM 302 N GLU A 22 7.477 -6.574 2.104 1.00 0.13 N ATOM 303 CA GLU A 22 7.115 -5.253 1.624 1.00 0.13 C ATOM 304 C GLU A 22 6.762 -5.343 0.153 1.00 0.16 C ATOM 305 O GLU A 22 6.979 -6.382 -0.476 1.00 0.26 O ATOM 306 CB GLU A 22 8.287 -4.287 1.798 1.00 0.15 C ATOM 307 CG GLU A 22 8.596 -3.924 3.233 1.00 0.19 C ATOM 308 CD GLU A 22 9.990 -3.344 3.392 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.217 -2.204 2.943 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.854 -4.011 3.995 1.00 0.47 O ATOM 0 H GLU A 22 8.471 -6.786 2.020 1.00 0.13 H new ATOM 0 HA GLU A 22 6.263 -4.886 2.196 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.176 -4.731 1.350 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.073 -3.373 1.244 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.861 -3.202 3.589 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.500 -4.811 3.859 1.00 0.19 H new ATOM 315 N VAL A 23 6.218 -4.275 -0.407 1.00 0.15 N ATOM 316 CA VAL A 23 5.970 -4.252 -1.843 1.00 0.20 C ATOM 317 C VAL A 23 6.505 -2.968 -2.466 1.00 0.16 C ATOM 318 O VAL A 23 6.479 -1.898 -1.856 1.00 0.19 O ATOM 319 CB VAL A 23 4.468 -4.437 -2.208 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.751 -5.279 -1.181 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.744 -3.120 -2.391 1.00 0.96 C ATOM 0 H VAL A 23 5.944 -3.430 0.095 1.00 0.15 H new ATOM 0 HA VAL A 23 6.506 -5.107 -2.256 1.00 0.20 H new ATOM 0 HB VAL A 23 4.454 -4.957 -3.166 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.705 -5.388 -1.466 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.217 -6.263 -1.127 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.813 -4.795 -0.206 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.701 -3.310 -2.644 1.00 0.96 H new ATOM 0 HG22 VAL A 23 3.794 -2.546 -1.466 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.215 -2.554 -3.195 1.00 0.96 H new ATOM 331 N THR A 24 7.030 -3.104 -3.669 1.00 0.17 N ATOM 332 CA THR A 24 7.490 -1.968 -4.446 1.00 0.16 C ATOM 333 C THR A 24 6.306 -1.282 -5.120 1.00 0.13 C ATOM 334 O THR A 24 5.528 -1.927 -5.826 1.00 0.16 O ATOM 335 CB THR A 24 8.500 -2.417 -5.519 1.00 0.23 C ATOM 336 OG1 THR A 24 9.542 -3.187 -4.909 1.00 0.29 O ATOM 337 CG2 THR A 24 9.104 -1.221 -6.241 1.00 0.24 C ATOM 0 H THR A 24 7.150 -4.004 -4.135 1.00 0.17 H new ATOM 0 HA THR A 24 7.981 -1.268 -3.770 1.00 0.16 H new ATOM 0 HB THR A 24 7.970 -3.027 -6.251 1.00 0.23 H new ATOM 0 HG1 THR A 24 9.262 -4.124 -4.844 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.813 -1.569 -6.992 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.312 -0.651 -6.726 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.621 -0.585 -5.522 1.00 0.24 H new ATOM 345 N MET A 25 6.167 0.014 -4.897 1.00 0.12 N ATOM 346 CA MET A 25 5.064 0.761 -5.478 1.00 0.12 C ATOM 347 C MET A 25 5.563 2.059 -6.094 1.00 0.11 C ATOM 348 O MET A 25 6.445 2.727 -5.553 1.00 0.15 O ATOM 349 CB MET A 25 3.981 1.052 -4.426 1.00 0.12 C ATOM 350 CG MET A 25 4.380 2.102 -3.395 1.00 0.10 C ATOM 351 SD MET A 25 3.120 2.358 -2.132 1.00 0.14 S ATOM 352 CE MET A 25 3.891 3.637 -1.146 1.00 0.15 C ATOM 0 H MET A 25 6.800 0.568 -4.321 1.00 0.12 H new ATOM 0 HA MET A 25 4.621 0.149 -6.264 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.076 1.383 -4.934 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.735 0.125 -3.908 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.311 1.799 -2.916 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.576 3.047 -3.903 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.143 4.375 -0.858 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.326 3.193 -0.250 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.675 4.122 -1.728 1.00 0.15 H new ATOM 360 N LYS A 26 5.011 2.389 -7.242 1.00 0.14 N ATOM 361 CA LYS A 26 5.322 3.627 -7.930 1.00 0.18 C ATOM 362 C LYS A 26 4.236 4.652 -7.627 1.00 0.15 C ATOM 363 O LYS A 26 3.045 4.341 -7.694 1.00 0.17 O ATOM 364 CB LYS A 26 5.410 3.354 -9.437 1.00 0.29 C ATOM 365 CG LYS A 26 5.506 4.597 -10.306 1.00 1.03 C ATOM 366 CD LYS A 26 6.801 5.358 -10.075 1.00 0.91 C ATOM 367 CE LYS A 26 8.022 4.502 -10.372 1.00 1.19 C ATOM 368 NZ LYS A 26 9.282 5.247 -10.134 1.00 1.82 N ATOM 0 H LYS A 26 4.331 1.805 -7.728 1.00 0.14 H new ATOM 0 HA LYS A 26 6.279 4.022 -7.590 1.00 0.18 H new ATOM 0 HB2 LYS A 26 6.280 2.726 -9.628 1.00 0.29 H new ATOM 0 HB3 LYS A 26 4.533 2.783 -9.740 1.00 0.29 H new ATOM 0 HG2 LYS A 26 5.436 4.311 -11.356 1.00 1.03 H new ATOM 0 HG3 LYS A 26 4.660 5.251 -10.097 1.00 1.03 H new ATOM 0 HD2 LYS A 26 6.818 6.246 -10.707 1.00 0.91 H new ATOM 0 HD3 LYS A 26 6.841 5.701 -9.041 1.00 0.91 H new ATOM 0 HE2 LYS A 26 8.002 3.610 -9.746 1.00 1.19 H new ATOM 0 HE3 LYS A 26 7.988 4.165 -11.408 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 10.020 4.588 -9.813 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 9.587 5.705 -11.017 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 9.124 5.972 -9.405 1.00 1.82 H new ATOM 378 N LYS A 27 4.642 5.862 -7.267 1.00 0.16 N ATOM 379 CA LYS A 27 3.687 6.905 -6.916 1.00 0.14 C ATOM 380 C LYS A 27 2.806 7.249 -8.107 1.00 0.13 C ATOM 381 O LYS A 27 3.244 7.204 -9.258 1.00 0.15 O ATOM 382 CB LYS A 27 4.387 8.159 -6.374 1.00 0.17 C ATOM 383 CG LYS A 27 4.849 9.159 -7.422 1.00 0.20 C ATOM 384 CD LYS A 27 6.042 8.652 -8.210 1.00 0.36 C ATOM 385 CE LYS A 27 6.744 9.778 -8.945 1.00 0.94 C ATOM 386 NZ LYS A 27 7.998 9.307 -9.587 1.00 1.04 N ATOM 0 H LYS A 27 5.620 6.145 -7.210 1.00 0.16 H new ATOM 0 HA LYS A 27 3.054 6.516 -6.118 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.707 8.666 -5.689 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.252 7.846 -5.790 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.027 9.372 -8.106 1.00 0.20 H new ATOM 0 HG3 LYS A 27 5.110 10.099 -6.935 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.744 8.164 -7.534 1.00 0.36 H new ATOM 0 HD3 LYS A 27 5.713 7.899 -8.926 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.078 10.191 -9.703 1.00 0.94 H new ATOM 0 HE3 LYS A 27 6.971 10.584 -8.247 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 8.727 10.044 -9.507 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.327 8.442 -9.113 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 7.819 9.105 -10.591 1.00 1.04 H new ATOM 396 N GLY A 28 1.564 7.579 -7.816 1.00 0.13 N ATOM 397 CA GLY A 28 0.595 7.826 -8.863 1.00 0.15 C ATOM 398 C GLY A 28 -0.302 6.628 -9.086 1.00 0.14 C ATOM 399 O GLY A 28 -1.409 6.756 -9.618 1.00 0.21 O ATOM 0 H GLY A 28 1.203 7.682 -6.867 1.00 0.13 H new ATOM 0 HA2 GLY A 28 -0.012 8.692 -8.600 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.114 8.070 -9.790 1.00 0.15 H new ATOM 403 N ASP A 29 0.178 5.458 -8.680 1.00 0.13 N ATOM 404 CA ASP A 29 -0.607 4.234 -8.772 1.00 0.14 C ATOM 405 C ASP A 29 -1.614 4.154 -7.637 1.00 0.13 C ATOM 406 O ASP A 29 -1.372 4.650 -6.533 1.00 0.20 O ATOM 407 CB ASP A 29 0.287 2.985 -8.756 1.00 0.18 C ATOM 408 CG ASP A 29 0.873 2.655 -10.115 1.00 0.52 C ATOM 409 OD1 ASP A 29 0.208 1.934 -10.894 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.005 3.094 -10.406 1.00 0.87 O ATOM 0 H ASP A 29 1.109 5.332 -8.283 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.138 4.264 -9.723 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.098 3.136 -8.044 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.294 2.134 -8.401 1.00 0.18 H new ATOM 414 N ILE A 30 -2.744 3.535 -7.920 1.00 0.11 N ATOM 415 CA ILE A 30 -3.796 3.378 -6.934 1.00 0.11 C ATOM 416 C ILE A 30 -3.812 1.938 -6.432 1.00 0.11 C ATOM 417 O ILE A 30 -4.105 1.012 -7.192 1.00 0.18 O ATOM 418 CB ILE A 30 -5.180 3.731 -7.522 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.133 5.072 -8.267 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.232 3.770 -6.419 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.666 6.234 -7.416 1.00 0.30 C ATOM 0 H ILE A 30 -2.958 3.130 -8.831 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.592 4.062 -6.110 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.454 2.955 -8.237 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.470 4.975 -9.127 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.127 5.295 -8.655 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.202 4.020 -6.850 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.290 2.794 -5.937 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -5.958 4.524 -5.681 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.661 7.145 -8.015 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.342 6.360 -6.570 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.659 6.035 -7.049 1.00 0.30 H new ATOM 432 N LEU A 31 -3.482 1.749 -5.166 1.00 0.11 N ATOM 433 CA LEU A 31 -3.372 0.409 -4.608 1.00 0.11 C ATOM 434 C LEU A 31 -4.643 0.061 -3.844 1.00 0.12 C ATOM 435 O LEU A 31 -5.403 0.948 -3.448 1.00 0.15 O ATOM 436 CB LEU A 31 -2.178 0.289 -3.653 1.00 0.12 C ATOM 437 CG LEU A 31 -0.975 1.202 -3.924 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.170 0.785 -3.033 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.540 1.153 -5.378 1.00 0.14 C ATOM 0 H LEU A 31 -3.286 2.502 -4.506 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.224 -0.280 -5.440 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.532 0.487 -2.641 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.831 -0.744 -3.673 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.271 2.228 -3.707 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.029 1.429 -3.219 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.130 0.874 -1.989 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.439 -0.250 -3.246 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.314 1.814 -5.525 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.259 0.133 -5.639 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.363 1.477 -6.015 1.00 0.14 H new ATOM 450 N THR A 32 -4.869 -1.222 -3.627 1.00 0.14 N ATOM 451 CA THR A 32 -5.997 -1.666 -2.832 1.00 0.17 C ATOM 452 C THR A 32 -5.579 -1.845 -1.378 1.00 0.14 C ATOM 453 O THR A 32 -4.556 -2.475 -1.091 1.00 0.16 O ATOM 454 CB THR A 32 -6.576 -2.985 -3.378 1.00 0.25 C ATOM 455 OG1 THR A 32 -7.064 -2.775 -4.708 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.705 -3.508 -2.496 1.00 0.28 C ATOM 0 H THR A 32 -4.285 -1.975 -3.991 1.00 0.14 H new ATOM 0 HA THR A 32 -6.772 -0.902 -2.891 1.00 0.17 H new ATOM 0 HB THR A 32 -5.780 -3.730 -3.383 1.00 0.25 H new ATOM 0 HG1 THR A 32 -7.283 -3.639 -5.116 1.00 0.37 H new ATOM 0 HG21 THR A 32 -8.090 -4.439 -2.911 1.00 0.28 H new ATOM 0 HG22 THR A 32 -7.327 -3.688 -1.490 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.507 -2.771 -2.456 1.00 0.28 H new ATOM 464 N LEU A 33 -6.357 -1.276 -0.469 1.00 0.14 N ATOM 465 CA LEU A 33 -6.065 -1.375 0.950 1.00 0.15 C ATOM 466 C LEU A 33 -6.535 -2.718 1.496 1.00 0.16 C ATOM 467 O LEU A 33 -7.669 -3.137 1.273 1.00 0.30 O ATOM 468 CB LEU A 33 -6.728 -0.243 1.743 1.00 0.21 C ATOM 469 CG LEU A 33 -5.790 0.578 2.631 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.583 1.342 3.675 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.746 -0.303 3.297 1.00 0.21 C ATOM 0 H LEU A 33 -7.196 -0.740 -0.691 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.985 -1.289 1.067 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.217 0.431 1.040 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.510 -0.672 2.370 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.267 1.292 1.995 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.901 1.921 4.298 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.282 2.016 3.180 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -7.136 0.639 4.298 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -4.096 0.311 3.920 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.242 -1.051 3.916 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -4.150 -0.802 2.533 1.00 0.21 H new ATOM 482 N LEU A 34 -5.648 -3.379 2.207 1.00 0.10 N ATOM 483 CA LEU A 34 -5.918 -4.691 2.765 1.00 0.11 C ATOM 484 C LEU A 34 -5.887 -4.650 4.292 1.00 0.13 C ATOM 485 O LEU A 34 -6.543 -5.448 4.961 1.00 0.23 O ATOM 486 CB LEU A 34 -4.879 -5.676 2.229 1.00 0.12 C ATOM 487 CG LEU A 34 -4.928 -5.902 0.710 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.781 -6.788 0.266 1.00 0.19 C ATOM 489 CD2 LEU A 34 -6.251 -6.515 0.278 1.00 0.17 C ATOM 0 H LEU A 34 -4.715 -3.023 2.417 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.916 -5.014 2.467 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.886 -5.316 2.497 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -5.016 -6.635 2.729 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.834 -4.927 0.232 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.833 -6.937 -0.813 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.834 -6.313 0.522 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.851 -7.753 0.769 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -6.249 -6.660 -0.802 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -6.385 -7.477 0.773 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -7.068 -5.848 0.553 1.00 0.17 H new ATOM 500 N ASN A 35 -5.129 -3.708 4.840 1.00 0.10 N ATOM 501 CA ASN A 35 -5.023 -3.547 6.290 1.00 0.13 C ATOM 502 C ASN A 35 -4.651 -2.118 6.653 1.00 0.15 C ATOM 503 O ASN A 35 -3.758 -1.536 6.039 1.00 0.16 O ATOM 504 CB ASN A 35 -3.982 -4.522 6.862 1.00 0.15 C ATOM 505 CG ASN A 35 -3.204 -3.952 8.040 1.00 0.18 C ATOM 506 OD1 ASN A 35 -3.591 -4.119 9.191 1.00 0.23 O ATOM 507 ND2 ASN A 35 -2.116 -3.244 7.757 1.00 0.18 N ATOM 0 H ASN A 35 -4.576 -3.041 4.302 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.997 -3.771 6.726 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.485 -5.436 7.177 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.282 -4.799 6.073 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -1.574 -2.819 8.509 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -1.823 -3.125 6.787 1.00 0.18 H new ATOM 513 N SER A 36 -5.335 -1.562 7.643 1.00 0.20 N ATOM 514 CA SER A 36 -5.007 -0.237 8.150 1.00 0.24 C ATOM 515 C SER A 36 -5.004 -0.224 9.680 1.00 0.31 C ATOM 516 O SER A 36 -4.894 0.833 10.300 1.00 0.41 O ATOM 517 CB SER A 36 -6.007 0.783 7.605 1.00 0.29 C ATOM 518 OG SER A 36 -7.336 0.298 7.719 1.00 0.74 O ATOM 0 H SER A 36 -6.123 -2.009 8.112 1.00 0.20 H new ATOM 0 HA SER A 36 -4.006 0.030 7.813 1.00 0.24 H new ATOM 0 HB2 SER A 36 -5.910 1.721 8.151 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.782 0.997 6.560 1.00 0.29 H new ATOM 0 HG SER A 36 -7.960 0.967 7.366 1.00 0.74 H new ATOM 523 N THR A 37 -5.094 -1.407 10.283 1.00 0.30 N ATOM 524 CA THR A 37 -5.190 -1.509 11.733 1.00 0.38 C ATOM 525 C THR A 37 -3.797 -1.521 12.372 1.00 0.38 C ATOM 526 O THR A 37 -3.650 -1.375 13.590 1.00 0.49 O ATOM 527 CB THR A 37 -5.991 -2.766 12.160 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.315 -2.700 13.553 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.210 -4.045 11.891 1.00 0.41 C ATOM 0 H THR A 37 -5.102 -2.301 9.792 1.00 0.30 H new ATOM 0 HA THR A 37 -5.728 -0.630 12.089 1.00 0.38 H new ATOM 0 HB THR A 37 -6.905 -2.785 11.567 1.00 0.43 H new ATOM 0 HG1 THR A 37 -5.600 -2.233 14.033 1.00 0.53 H new ATOM 0 HG21 THR A 37 -5.802 -4.905 12.203 1.00 0.41 H new ATOM 0 HG22 THR A 37 -4.992 -4.121 10.826 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.276 -4.025 12.452 1.00 0.41 H new ATOM 537 N ASN A 38 -2.774 -1.684 11.543 1.00 0.35 N ATOM 538 CA ASN A 38 -1.399 -1.662 12.017 1.00 0.36 C ATOM 539 C ASN A 38 -0.834 -0.256 11.874 1.00 0.41 C ATOM 540 O ASN A 38 -0.734 0.266 10.768 1.00 0.61 O ATOM 541 CB ASN A 38 -0.544 -2.663 11.237 1.00 0.33 C ATOM 542 CG ASN A 38 0.840 -2.843 11.837 1.00 0.38 C ATOM 543 OD1 ASN A 38 1.046 -2.631 13.027 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.791 -3.260 11.018 1.00 0.35 N ATOM 0 H ASN A 38 -2.872 -1.833 10.539 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.382 -1.950 13.068 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.053 -3.627 11.211 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.447 -2.326 10.205 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.735 -3.416 11.371 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.580 -3.425 10.034 1.00 0.35 H new ATOM 550 N LYS A 39 -0.484 0.350 13.001 1.00 0.39 N ATOM 551 CA LYS A 39 -0.046 1.749 13.037 1.00 0.49 C ATOM 552 C LYS A 39 1.237 1.987 12.237 1.00 0.43 C ATOM 553 O LYS A 39 1.540 3.123 11.869 1.00 0.51 O ATOM 554 CB LYS A 39 0.141 2.237 14.486 1.00 0.64 C ATOM 555 CG LYS A 39 1.294 1.589 15.257 1.00 0.69 C ATOM 556 CD LYS A 39 1.466 2.222 16.628 1.00 0.97 C ATOM 557 CE LYS A 39 2.446 1.435 17.485 1.00 1.29 C ATOM 558 NZ LYS A 39 2.704 2.106 18.787 1.00 1.87 N ATOM 0 H LYS A 39 -0.494 -0.106 13.913 1.00 0.39 H new ATOM 0 HA LYS A 39 -0.840 2.328 12.564 1.00 0.49 H new ATOM 0 HB2 LYS A 39 0.299 3.315 14.470 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -0.785 2.058 15.033 1.00 0.64 H new ATOM 0 HG2 LYS A 39 1.105 0.521 15.368 1.00 0.69 H new ATOM 0 HG3 LYS A 39 2.218 1.692 14.688 1.00 0.69 H new ATOM 0 HD2 LYS A 39 1.821 3.247 16.515 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.500 2.272 17.131 1.00 0.97 H new ATOM 0 HE2 LYS A 39 2.051 0.435 17.664 1.00 1.29 H new ATOM 0 HE3 LYS A 39 3.386 1.315 16.946 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 3.376 1.539 19.342 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 3.105 3.051 18.617 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 1.812 2.198 19.313 1.00 1.87 H new ATOM 568 N ASP A 40 1.978 0.924 11.957 1.00 0.36 N ATOM 569 CA ASP A 40 3.243 1.049 11.239 1.00 0.39 C ATOM 570 C ASP A 40 3.107 0.596 9.795 1.00 0.31 C ATOM 571 O ASP A 40 3.220 1.396 8.863 1.00 0.36 O ATOM 572 CB ASP A 40 4.344 0.231 11.921 1.00 0.48 C ATOM 573 CG ASP A 40 5.019 0.973 13.056 1.00 1.00 C ATOM 574 OD1 ASP A 40 4.459 1.006 14.169 1.00 1.37 O ATOM 575 OD2 ASP A 40 6.125 1.511 12.842 1.00 1.92 O ATOM 0 H ASP A 40 1.729 -0.031 12.214 1.00 0.36 H new ATOM 0 HA ASP A 40 3.516 2.104 11.254 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.916 -0.695 12.304 1.00 0.48 H new ATOM 0 HB3 ASP A 40 5.094 -0.047 11.180 1.00 0.48 H new ATOM 579 N TRP A 41 2.857 -0.692 9.616 1.00 0.25 N ATOM 580 CA TRP A 41 2.845 -1.291 8.294 1.00 0.20 C ATOM 581 C TRP A 41 1.431 -1.618 7.842 1.00 0.18 C ATOM 582 O TRP A 41 0.747 -2.445 8.448 1.00 0.25 O ATOM 583 CB TRP A 41 3.696 -2.559 8.288 1.00 0.23 C ATOM 584 CG TRP A 41 5.154 -2.291 8.495 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.836 -2.313 9.676 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.108 -1.952 7.487 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.157 -2.008 9.463 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.349 -1.782 8.126 1.00 0.25 C ATOM 589 CE3 TRP A 41 6.032 -1.777 6.104 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.503 -1.444 7.430 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.180 -1.440 5.413 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.402 -1.278 6.077 1.00 0.19 C ATOM 0 H TRP A 41 2.659 -1.344 10.375 1.00 0.25 H new ATOM 0 HA TRP A 41 3.263 -0.566 7.596 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.342 -3.230 9.070 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.559 -3.076 7.338 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.400 -2.538 10.638 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.878 -1.958 10.183 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.094 -1.903 5.584 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.446 -1.317 7.940 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.134 -1.299 4.343 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.282 -1.017 5.509 1.00 0.19 H new ATOM 602 N TRP A 42 1.002 -0.967 6.778 1.00 0.11 N ATOM 603 CA TRP A 42 -0.279 -1.267 6.167 1.00 0.10 C ATOM 604 C TRP A 42 -0.106 -2.341 5.108 1.00 0.09 C ATOM 605 O TRP A 42 0.998 -2.575 4.635 1.00 0.13 O ATOM 606 CB TRP A 42 -0.888 -0.020 5.541 1.00 0.12 C ATOM 607 CG TRP A 42 -1.505 0.923 6.530 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.472 0.845 7.891 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.253 2.089 6.214 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.154 1.905 8.438 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.643 2.687 7.423 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.621 2.684 5.016 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.389 3.862 7.466 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.362 3.850 5.050 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.739 4.431 6.271 1.00 0.30 C ATOM 0 H TRP A 42 1.525 -0.223 6.316 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.954 -1.627 6.944 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.114 0.509 4.985 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.648 -0.322 4.821 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -0.982 0.065 8.455 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.276 2.081 9.435 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.333 2.243 4.073 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.680 4.307 8.406 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.655 4.321 4.124 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.316 5.344 6.268 1.00 0.30 H new ATOM 625 N LYS A 43 -1.197 -2.978 4.725 1.00 0.08 N ATOM 626 CA LYS A 43 -1.140 -4.038 3.733 1.00 0.09 C ATOM 627 C LYS A 43 -1.860 -3.575 2.489 1.00 0.08 C ATOM 628 O LYS A 43 -2.986 -3.093 2.572 1.00 0.08 O ATOM 629 CB LYS A 43 -1.769 -5.329 4.265 1.00 0.11 C ATOM 630 CG LYS A 43 -1.299 -6.577 3.541 1.00 0.16 C ATOM 631 CD LYS A 43 -1.863 -7.833 4.192 1.00 0.20 C ATOM 632 CE LYS A 43 -1.495 -9.097 3.426 1.00 0.25 C ATOM 633 NZ LYS A 43 -0.024 -9.287 3.297 1.00 1.07 N ATOM 0 H LYS A 43 -2.131 -2.781 5.084 1.00 0.08 H new ATOM 0 HA LYS A 43 -0.097 -4.255 3.501 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.538 -5.426 5.326 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.853 -5.257 4.180 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.609 -6.534 2.497 1.00 0.16 H new ATOM 0 HG3 LYS A 43 -0.210 -6.617 3.549 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.490 -7.909 5.214 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.948 -7.751 4.254 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.925 -9.961 3.932 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.940 -9.056 2.432 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.260 -9.139 2.307 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.469 -8.602 3.904 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.228 -10.253 3.589 1.00 1.07 H new ATOM 643 N VAL A 44 -1.198 -3.684 1.354 1.00 0.11 N ATOM 644 CA VAL A 44 -1.771 -3.244 0.094 1.00 0.12 C ATOM 645 C VAL A 44 -1.488 -4.257 -1.002 1.00 0.13 C ATOM 646 O VAL A 44 -0.560 -5.062 -0.891 1.00 0.20 O ATOM 647 CB VAL A 44 -1.221 -1.865 -0.339 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.709 -0.767 0.596 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.300 -1.889 -0.389 1.00 0.13 C ATOM 0 H VAL A 44 -0.259 -4.075 1.277 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.846 -3.154 0.248 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.596 -1.649 -1.339 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.308 0.193 0.270 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.798 -0.731 0.577 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.370 -0.976 1.611 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.669 -0.910 -0.696 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.693 -2.132 0.598 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.629 -2.642 -1.106 1.00 0.13 H new ATOM 659 N GLU A 45 -2.298 -4.228 -2.046 1.00 0.16 N ATOM 660 CA GLU A 45 -2.076 -5.085 -3.198 1.00 0.17 C ATOM 661 C GLU A 45 -1.650 -4.246 -4.388 1.00 0.17 C ATOM 662 O GLU A 45 -2.363 -3.330 -4.805 1.00 0.18 O ATOM 663 CB GLU A 45 -3.331 -5.881 -3.552 1.00 0.24 C ATOM 664 CG GLU A 45 -3.121 -6.824 -4.734 1.00 0.36 C ATOM 665 CD GLU A 45 -4.408 -7.434 -5.250 1.00 0.54 C ATOM 666 OE1 GLU A 45 -5.161 -6.735 -5.959 1.00 0.77 O ATOM 667 OE2 GLU A 45 -4.682 -8.610 -4.940 1.00 0.63 O ATOM 0 H GLU A 45 -3.114 -3.621 -2.120 1.00 0.16 H new ATOM 0 HA GLU A 45 -1.287 -5.793 -2.944 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.646 -6.459 -2.683 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -4.141 -5.189 -3.785 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.636 -6.278 -5.543 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.442 -7.623 -4.436 1.00 0.36 H new ATOM 672 N VAL A 46 -0.471 -4.545 -4.907 1.00 0.20 N ATOM 673 CA VAL A 46 0.048 -3.872 -6.085 1.00 0.23 C ATOM 674 C VAL A 46 0.633 -4.926 -7.013 1.00 0.32 C ATOM 675 O VAL A 46 1.300 -5.847 -6.541 1.00 0.39 O ATOM 676 CB VAL A 46 1.139 -2.831 -5.732 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.082 -1.623 -6.657 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.044 -2.395 -4.280 1.00 0.25 C ATOM 0 H VAL A 46 0.151 -5.258 -4.525 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.769 -3.332 -6.564 1.00 0.23 H new ATOM 0 HB VAL A 46 2.102 -3.320 -5.876 1.00 0.24 H new ATOM 0 HG11 VAL A 46 1.862 -0.915 -6.379 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.235 -1.946 -7.687 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.108 -1.143 -6.569 1.00 0.27 H new ATOM 0 HG21 VAL A 46 1.825 -1.664 -4.068 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.068 -1.946 -4.098 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.172 -3.261 -3.631 1.00 0.25 H new ATOM 688 N ASN A 47 0.341 -4.806 -8.311 1.00 0.46 N ATOM 689 CA ASN A 47 0.770 -5.761 -9.348 1.00 0.62 C ATOM 690 C ASN A 47 0.320 -7.196 -9.026 1.00 0.56 C ATOM 691 O ASN A 47 -0.729 -7.636 -9.498 1.00 0.64 O ATOM 692 CB ASN A 47 2.295 -5.679 -9.688 1.00 0.79 C ATOM 693 CG ASN A 47 3.264 -5.917 -8.529 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.597 -7.059 -8.200 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.760 -4.842 -7.936 1.00 0.84 N ATOM 0 H ASN A 47 -0.209 -4.031 -8.682 1.00 0.46 H new ATOM 0 HA ASN A 47 0.257 -5.456 -10.260 1.00 0.62 H new ATOM 0 HB2 ASN A 47 2.511 -6.408 -10.469 1.00 0.79 H new ATOM 0 HB3 ASN A 47 2.499 -4.694 -10.107 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.439 -4.943 -7.182 1.00 0.84 H new ATOM 0 HD22 ASN A 47 3.463 -3.913 -8.233 1.00 0.84 H new ATOM 701 N ASP A 48 1.084 -7.907 -8.220 1.00 0.53 N ATOM 702 CA ASP A 48 0.759 -9.274 -7.849 1.00 0.55 C ATOM 703 C ASP A 48 1.274 -9.568 -6.452 1.00 0.54 C ATOM 704 O ASP A 48 1.272 -10.713 -6.002 1.00 0.72 O ATOM 705 CB ASP A 48 1.380 -10.264 -8.840 1.00 0.68 C ATOM 706 CG ASP A 48 0.343 -10.997 -9.661 1.00 1.24 C ATOM 707 OD1 ASP A 48 -0.318 -11.909 -9.119 1.00 1.63 O ATOM 708 OD2 ASP A 48 0.174 -10.658 -10.854 1.00 2.13 O ATOM 0 H ASP A 48 1.946 -7.556 -7.804 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.325 -9.387 -7.870 1.00 0.55 H new ATOM 0 HB2 ASP A 48 2.054 -9.728 -9.508 1.00 0.68 H new ATOM 0 HB3 ASP A 48 1.983 -10.989 -8.293 1.00 0.68 H new ATOM 712 N ARG A 49 1.707 -8.521 -5.766 1.00 0.43 N ATOM 713 CA ARG A 49 2.340 -8.672 -4.476 1.00 0.48 C ATOM 714 C ARG A 49 1.531 -7.957 -3.399 1.00 0.34 C ATOM 715 O ARG A 49 1.462 -6.727 -3.368 1.00 0.31 O ATOM 716 CB ARG A 49 3.770 -8.118 -4.553 1.00 0.65 C ATOM 717 CG ARG A 49 4.645 -8.438 -3.353 1.00 1.12 C ATOM 718 CD ARG A 49 6.069 -8.806 -3.771 1.00 1.33 C ATOM 719 NE ARG A 49 6.814 -7.676 -4.343 1.00 1.21 N ATOM 720 CZ ARG A 49 7.163 -7.582 -5.626 1.00 1.15 C ATOM 721 NH1 ARG A 49 6.728 -8.472 -6.510 1.00 1.54 N ATOM 722 NH2 ARG A 49 7.938 -6.585 -6.018 1.00 1.51 N ATOM 0 H ARG A 49 1.628 -7.556 -6.088 1.00 0.43 H new ATOM 0 HA ARG A 49 2.382 -9.728 -4.208 1.00 0.48 H new ATOM 0 HB2 ARG A 49 4.249 -8.512 -5.449 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.719 -7.035 -4.669 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.673 -7.578 -2.684 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.206 -9.263 -2.793 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.608 -9.187 -2.904 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.029 -9.614 -4.502 1.00 1.33 H new ATOM 0 HE ARG A 49 7.081 -6.915 -3.718 1.00 1.21 H new ATOM 0 HH11 ARG A 49 6.122 -9.235 -6.209 1.00 1.54 H new ATOM 0 HH12 ARG A 49 7.000 -8.392 -7.490 1.00 1.54 H new ATOM 0 HH21 ARG A 49 8.264 -5.896 -5.341 1.00 1.51 H new ATOM 0 HH22 ARG A 49 8.210 -6.505 -6.998 1.00 1.51 H new ATOM 733 N GLN A 50 0.891 -8.736 -2.539 1.00 0.32 N ATOM 734 CA GLN A 50 0.131 -8.183 -1.429 1.00 0.28 C ATOM 735 C GLN A 50 0.993 -8.197 -0.178 1.00 0.29 C ATOM 736 O GLN A 50 1.145 -9.229 0.479 1.00 0.61 O ATOM 737 CB GLN A 50 -1.146 -8.994 -1.179 1.00 0.45 C ATOM 738 CG GLN A 50 -1.970 -9.293 -2.425 1.00 0.79 C ATOM 739 CD GLN A 50 -3.083 -10.287 -2.144 1.00 1.58 C ATOM 740 OE1 GLN A 50 -2.958 -11.141 -1.267 1.00 2.23 O ATOM 741 NE2 GLN A 50 -4.172 -10.192 -2.884 1.00 1.90 N ATOM 0 H GLN A 50 0.883 -9.755 -2.589 1.00 0.32 H new ATOM 0 HA GLN A 50 -0.155 -7.161 -1.678 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -0.873 -9.938 -0.707 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.771 -8.451 -0.470 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -2.399 -8.367 -2.807 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -1.319 -9.688 -3.204 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -4.239 -9.471 -3.602 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -4.946 -10.840 -2.738 1.00 1.90 H new ATOM 748 N GLY A 51 1.562 -7.056 0.143 1.00 0.16 N ATOM 749 CA GLY A 51 2.491 -6.979 1.246 1.00 0.14 C ATOM 750 C GLY A 51 2.284 -5.736 2.078 1.00 0.13 C ATOM 751 O GLY A 51 1.184 -5.188 2.119 1.00 0.18 O ATOM 0 H GLY A 51 1.398 -6.174 -0.342 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.377 -7.860 1.877 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.511 -6.992 0.862 1.00 0.14 H new ATOM 755 N PHE A 52 3.342 -5.281 2.724 1.00 0.09 N ATOM 756 CA PHE A 52 3.251 -4.140 3.612 1.00 0.09 C ATOM 757 C PHE A 52 3.926 -2.902 3.034 1.00 0.10 C ATOM 758 O PHE A 52 4.886 -2.993 2.253 1.00 0.13 O ATOM 759 CB PHE A 52 3.864 -4.476 4.976 1.00 0.11 C ATOM 760 CG PHE A 52 3.061 -5.461 5.779 1.00 0.15 C ATOM 761 CD1 PHE A 52 1.859 -5.088 6.357 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.507 -6.761 5.950 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.117 -5.994 7.090 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.772 -7.671 6.682 1.00 0.34 C ATOM 765 CZ PHE A 52 1.578 -7.271 7.276 1.00 0.30 C ATOM 0 H PHE A 52 4.275 -5.686 2.649 1.00 0.09 H new ATOM 0 HA PHE A 52 2.192 -3.913 3.732 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.866 -4.877 4.824 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.973 -3.556 5.551 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.498 -4.078 6.233 1.00 0.27 H new ATOM 0 HD2 PHE A 52 4.442 -7.067 5.505 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.171 -5.695 7.517 1.00 0.32 H new ATOM 0 HE2 PHE A 52 3.121 -8.687 6.793 1.00 0.34 H new ATOM 0 HZ PHE A 52 1.016 -7.966 7.882 1.00 0.30 H new ATOM 774 N VAL A 53 3.376 -1.753 3.406 1.00 0.09 N ATOM 775 CA VAL A 53 3.966 -0.452 3.115 1.00 0.10 C ATOM 776 C VAL A 53 3.842 0.447 4.340 1.00 0.09 C ATOM 777 O VAL A 53 2.968 0.233 5.185 1.00 0.12 O ATOM 778 CB VAL A 53 3.288 0.256 1.920 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.549 -0.492 0.629 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.793 0.415 2.158 1.00 0.13 C ATOM 0 H VAL A 53 2.499 -1.697 3.924 1.00 0.09 H new ATOM 0 HA VAL A 53 5.010 -0.627 2.855 1.00 0.10 H new ATOM 0 HB VAL A 53 3.724 1.251 1.829 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.061 0.026 -0.197 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.622 -0.538 0.446 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.151 -1.504 0.708 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.340 0.916 1.303 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.338 -0.567 2.286 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.629 1.011 3.056 1.00 0.13 H new ATOM 790 N PRO A 54 4.717 1.451 4.470 1.00 0.11 N ATOM 791 CA PRO A 54 4.623 2.430 5.548 1.00 0.11 C ATOM 792 C PRO A 54 3.328 3.229 5.456 1.00 0.12 C ATOM 793 O PRO A 54 2.979 3.751 4.393 1.00 0.12 O ATOM 794 CB PRO A 54 5.837 3.339 5.335 1.00 0.12 C ATOM 795 CG PRO A 54 6.250 3.118 3.921 1.00 0.28 C ATOM 796 CD PRO A 54 5.867 1.704 3.590 1.00 0.18 C ATOM 0 HA PRO A 54 4.615 1.961 6.532 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.582 4.384 5.512 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.643 3.087 6.024 1.00 0.12 H new ATOM 0 HG2 PRO A 54 5.752 3.823 3.255 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.323 3.269 3.800 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.601 1.595 2.539 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.684 1.009 3.786 1.00 0.18 H new ATOM 801 N ALA A 55 2.623 3.328 6.575 1.00 0.13 N ATOM 802 CA ALA A 55 1.333 4.014 6.628 1.00 0.16 C ATOM 803 C ALA A 55 1.466 5.522 6.394 1.00 0.17 C ATOM 804 O ALA A 55 0.476 6.252 6.420 1.00 0.30 O ATOM 805 CB ALA A 55 0.678 3.749 7.972 1.00 0.20 C ATOM 0 H ALA A 55 2.924 2.939 7.468 1.00 0.13 H new ATOM 0 HA ALA A 55 0.712 3.620 5.824 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.284 4.259 8.015 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.526 2.677 8.098 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.321 4.120 8.770 1.00 0.20 H new ATOM 811 N ALA A 56 2.687 5.986 6.178 1.00 0.12 N ATOM 812 CA ALA A 56 2.939 7.397 5.933 1.00 0.13 C ATOM 813 C ALA A 56 3.386 7.628 4.492 1.00 0.14 C ATOM 814 O ALA A 56 3.897 8.697 4.152 1.00 0.27 O ATOM 815 CB ALA A 56 3.986 7.910 6.908 1.00 0.14 C ATOM 0 H ALA A 56 3.523 5.402 6.168 1.00 0.12 H new ATOM 0 HA ALA A 56 2.012 7.949 6.087 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.171 8.968 6.720 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.627 7.780 7.929 1.00 0.14 H new ATOM 0 HB3 ALA A 56 4.912 7.350 6.775 1.00 0.14 H new ATOM 821 N TYR A 57 3.196 6.620 3.647 1.00 0.10 N ATOM 822 CA TYR A 57 3.594 6.714 2.243 1.00 0.11 C ATOM 823 C TYR A 57 2.398 6.626 1.306 1.00 0.11 C ATOM 824 O TYR A 57 2.484 7.008 0.138 1.00 0.16 O ATOM 825 CB TYR A 57 4.612 5.629 1.893 1.00 0.12 C ATOM 826 CG TYR A 57 6.047 6.095 1.980 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.491 6.872 3.043 1.00 0.22 C ATOM 828 CD2 TYR A 57 6.957 5.764 0.987 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.801 7.301 3.116 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.270 6.187 1.053 1.00 0.26 C ATOM 831 CZ TYR A 57 8.686 6.955 2.118 1.00 0.31 C ATOM 832 OH TYR A 57 9.994 7.379 2.188 1.00 0.39 O ATOM 0 H TYR A 57 2.770 5.730 3.907 1.00 0.10 H new ATOM 0 HA TYR A 57 4.055 7.692 2.107 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.473 4.782 2.564 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.416 5.271 0.882 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.799 7.145 3.826 1.00 0.22 H new ATOM 0 HD2 TYR A 57 6.633 5.166 0.148 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.130 7.904 3.950 1.00 0.29 H new ATOM 0 HE2 TYR A 57 8.967 5.917 0.274 1.00 0.26 H new ATOM 0 HH TYR A 57 10.487 7.049 1.408 1.00 0.39 H new ATOM 841 N VAL A 58 1.291 6.117 1.813 1.00 0.10 N ATOM 842 CA VAL A 58 0.075 6.037 1.028 1.00 0.09 C ATOM 843 C VAL A 58 -0.985 6.969 1.598 1.00 0.12 C ATOM 844 O VAL A 58 -1.028 7.216 2.803 1.00 0.18 O ATOM 845 CB VAL A 58 -0.471 4.596 0.960 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.530 3.685 0.268 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.795 4.065 2.348 1.00 0.18 C ATOM 0 H VAL A 58 1.209 5.754 2.763 1.00 0.10 H new ATOM 0 HA VAL A 58 0.321 6.348 0.013 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.394 4.612 0.381 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.132 2.671 0.227 1.00 0.14 H new ATOM 0 HG12 VAL A 58 0.710 4.045 -0.745 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.467 3.684 0.825 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -1.178 3.048 2.268 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.108 4.066 2.958 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.548 4.700 2.814 1.00 0.18 H new ATOM 857 N LYS A 59 -1.821 7.495 0.722 1.00 0.10 N ATOM 858 CA LYS A 59 -2.866 8.423 1.120 1.00 0.14 C ATOM 859 C LYS A 59 -4.225 7.767 0.968 1.00 0.13 C ATOM 860 O LYS A 59 -4.458 7.021 0.016 1.00 0.13 O ATOM 861 CB LYS A 59 -2.808 9.688 0.261 1.00 0.20 C ATOM 862 CG LYS A 59 -3.837 10.744 0.637 1.00 0.26 C ATOM 863 CD LYS A 59 -3.853 11.891 -0.364 1.00 0.72 C ATOM 864 CE LYS A 59 -4.836 12.975 0.044 1.00 0.75 C ATOM 865 NZ LYS A 59 -4.422 13.667 1.294 1.00 1.40 N ATOM 0 H LYS A 59 -1.797 7.294 -0.278 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.711 8.696 2.164 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.812 10.123 0.341 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -2.952 9.412 -0.783 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.826 10.288 0.685 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.615 11.131 1.632 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -2.853 12.318 -0.446 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -4.119 11.510 -1.350 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -4.925 13.705 -0.761 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.823 12.534 0.185 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -5.000 14.522 1.425 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -4.557 13.030 2.105 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -3.419 13.934 1.227 1.00 1.40 H new ATOM 875 N LYS A 60 -5.117 8.044 1.898 1.00 0.19 N ATOM 876 CA LYS A 60 -6.469 7.525 1.823 1.00 0.26 C ATOM 877 C LYS A 60 -7.240 8.238 0.725 1.00 0.30 C ATOM 878 O LYS A 60 -7.518 9.433 0.824 1.00 0.43 O ATOM 879 CB LYS A 60 -7.218 7.703 3.148 1.00 0.37 C ATOM 880 CG LYS A 60 -6.674 6.876 4.305 1.00 0.58 C ATOM 881 CD LYS A 60 -7.184 5.438 4.260 1.00 0.38 C ATOM 882 CE LYS A 60 -8.702 5.381 4.098 1.00 0.68 C ATOM 883 NZ LYS A 60 -9.226 3.994 3.993 1.00 1.32 N ATOM 0 H LYS A 60 -4.930 8.626 2.715 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.397 6.460 1.604 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.188 8.756 3.427 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.265 7.443 2.995 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.584 6.877 4.272 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -6.965 7.336 5.249 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.710 4.910 3.433 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.896 4.921 5.175 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -9.171 5.877 4.948 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -8.987 5.939 3.206 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -10.253 4.022 3.834 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -8.766 3.508 3.197 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -9.026 3.480 4.875 1.00 1.32 H new ATOM 893 N LEU A 61 -7.578 7.510 -0.325 1.00 0.26 N ATOM 894 CA LEU A 61 -8.500 8.019 -1.326 1.00 0.31 C ATOM 895 C LEU A 61 -9.916 7.691 -0.869 1.00 0.43 C ATOM 896 O LEU A 61 -10.893 7.862 -1.596 1.00 0.60 O ATOM 897 CB LEU A 61 -8.215 7.400 -2.698 1.00 0.29 C ATOM 898 CG LEU A 61 -6.869 7.771 -3.346 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.657 6.938 -4.595 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.811 9.252 -3.699 1.00 0.35 C ATOM 0 H LEU A 61 -7.230 6.569 -0.507 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.379 9.097 -1.430 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.260 6.315 -2.600 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.015 7.693 -3.378 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.078 7.565 -2.625 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.703 7.203 -5.052 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.651 5.881 -4.331 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.464 7.131 -5.302 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.847 9.480 -4.155 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.610 9.490 -4.401 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -6.934 9.847 -2.794 1.00 0.35 H new ATOM 911 N ASP A 62 -9.990 7.251 0.376 1.00 0.49 N ATOM 912 CA ASP A 62 -11.218 6.803 0.995 1.00 0.64 C ATOM 913 C ASP A 62 -11.620 7.753 2.112 1.00 0.71 C ATOM 914 O ASP A 62 -12.577 8.529 1.924 1.00 1.41 O ATOM 915 CB ASP A 62 -11.006 5.404 1.554 1.00 0.72 C ATOM 916 CG ASP A 62 -12.165 4.928 2.398 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.319 4.989 1.924 1.00 1.00 O ATOM 918 OD2 ASP A 62 -11.922 4.501 3.547 1.00 1.11 O ATOM 919 OXT ASP A 62 -10.953 7.739 3.167 1.00 1.24 O ATOM 0 H ASP A 62 -9.180 7.196 0.994 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.016 6.786 0.252 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -10.853 4.708 0.729 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.096 5.392 2.154 1.00 0.72 H new TER 923 ASP A 62