USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 481 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 51 ASN : amide:sc= -1.24! K(o=-4.2!,f=-6.2) USER MOD Set 1.2: A 55 GLN : amide:sc= -2.99! C(o=-4.2!,f=-15!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -139:sc= -1.33! (180deg=-2.5!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -6.4! C(o=-6.4!,f=-7.4!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.675 F(o=-5.5!,f=-0.67) USER MOD Single : A 24 GLN : amide:sc= 0.00237 X(o=0.0024,f=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 CYS SG : rot -24:sc= 0.101 USER MOD Single : A 31 SER OG : rot -89:sc= 1.26 USER MOD Single : A 33 ASN : amide:sc= -1.93! C(o=-1.9!,f=-4.3!) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -5.59! C(o=-5.6!,f=-6.9!) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 74:sc= -0.783! USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 42 ASN : amide:sc= -1.02! C(o=-1!,f=-11!) USER MOD Single : A 44 LYS NZ :NH3+ 151:sc= -1.01 (180deg=-1.57) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -127:sc= -0.806 (180deg=-2.59!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.265 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -14.782 -4.617 0.715 1.00 0.00 N ATOM 2 CA PRO A 1 -13.564 -4.663 1.566 1.00 0.00 C ATOM 3 C PRO A 1 -13.635 -3.541 2.611 1.00 0.00 C ATOM 4 O PRO A 1 -12.632 -3.106 3.141 1.00 0.00 O ATOM 5 CB PRO A 1 -12.337 -4.475 0.648 1.00 0.00 C ATOM 6 CG PRO A 1 -12.881 -3.777 -0.569 1.00 0.00 C ATOM 7 CD PRO A 1 -14.374 -4.144 -0.631 1.00 0.00 C ATOM 0 H2 PRO A 1 -15.478 -3.990 1.119 1.00 0.00 H new ATOM 0 H3 PRO A 1 -15.212 -5.540 0.655 1.00 0.00 H new ATOM 0 HA PRO A 1 -13.488 -5.616 2.090 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -11.564 -3.880 1.135 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -11.885 -5.432 0.388 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -12.746 -2.698 -0.494 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -12.361 -4.101 -1.471 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -14.968 -3.279 -0.928 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -14.546 -4.920 -1.377 1.00 0.00 H new ATOM 17 N GLU A 2 -14.816 -3.071 2.911 1.00 0.00 N ATOM 18 CA GLU A 2 -14.952 -1.980 3.919 1.00 0.00 C ATOM 19 C GLU A 2 -14.290 -2.409 5.231 1.00 0.00 C ATOM 20 O GLU A 2 -13.851 -1.590 6.014 1.00 0.00 O ATOM 21 CB GLU A 2 -16.435 -1.697 4.167 1.00 0.00 C ATOM 22 CG GLU A 2 -17.129 -1.401 2.836 1.00 0.00 C ATOM 23 CD GLU A 2 -18.593 -1.042 3.093 1.00 0.00 C ATOM 24 OE1 GLU A 2 -19.191 -1.659 3.959 1.00 0.00 O ATOM 25 OE2 GLU A 2 -19.093 -0.156 2.418 1.00 0.00 O ATOM 0 H GLU A 2 -15.692 -3.395 2.502 1.00 0.00 H new ATOM 0 HA GLU A 2 -14.466 -1.079 3.545 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -16.904 -2.554 4.651 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -16.546 -0.849 4.843 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -16.626 -0.579 2.326 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -17.066 -2.269 2.180 1.00 0.00 H new ATOM 32 N GLU A 3 -14.216 -3.688 5.476 1.00 0.00 N ATOM 33 CA GLU A 3 -13.583 -4.172 6.735 1.00 0.00 C ATOM 34 C GLU A 3 -12.098 -3.818 6.722 1.00 0.00 C ATOM 35 O GLU A 3 -11.610 -3.120 7.587 1.00 0.00 O ATOM 36 CB GLU A 3 -13.757 -5.689 6.839 1.00 0.00 C ATOM 37 CG GLU A 3 -15.205 -6.049 6.510 1.00 0.00 C ATOM 38 CD GLU A 3 -15.444 -7.534 6.793 1.00 0.00 C ATOM 39 OE1 GLU A 3 -14.807 -8.350 6.147 1.00 0.00 O ATOM 40 OE2 GLU A 3 -16.260 -7.830 7.650 1.00 0.00 O ATOM 0 H GLU A 3 -14.567 -4.420 4.858 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.058 -3.697 7.594 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.078 -6.194 6.151 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.504 -6.029 7.843 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.886 -5.441 7.106 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.416 -5.830 5.463 1.00 0.00 H new ATOM 47 N VAL A 4 -11.375 -4.283 5.741 1.00 0.00 N ATOM 48 CA VAL A 4 -9.925 -3.955 5.676 1.00 0.00 C ATOM 49 C VAL A 4 -9.769 -2.439 5.665 1.00 0.00 C ATOM 50 O VAL A 4 -9.019 -1.878 6.431 1.00 0.00 O ATOM 51 CB VAL A 4 -9.323 -4.548 4.404 1.00 0.00 C ATOM 52 CG1 VAL A 4 -7.833 -4.200 4.323 1.00 0.00 C ATOM 53 CG2 VAL A 4 -9.495 -6.065 4.441 1.00 0.00 C ATOM 0 H VAL A 4 -11.724 -4.873 4.986 1.00 0.00 H new ATOM 0 HA VAL A 4 -9.407 -4.373 6.539 1.00 0.00 H new ATOM 0 HB VAL A 4 -9.829 -4.137 3.530 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -7.409 -4.626 3.414 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -7.713 -3.117 4.307 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.316 -4.610 5.191 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.069 -6.502 3.538 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.983 -6.468 5.315 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -10.556 -6.310 4.497 1.00 0.00 H new ATOM 63 N ILE A 5 -10.494 -1.768 4.811 1.00 0.00 N ATOM 64 CA ILE A 5 -10.403 -0.283 4.758 1.00 0.00 C ATOM 65 C ILE A 5 -10.604 0.272 6.165 1.00 0.00 C ATOM 66 O ILE A 5 -10.124 1.336 6.502 1.00 0.00 O ATOM 67 CB ILE A 5 -11.504 0.272 3.847 1.00 0.00 C ATOM 68 CG1 ILE A 5 -11.372 -0.313 2.417 1.00 0.00 C ATOM 69 CG2 ILE A 5 -11.414 1.806 3.819 1.00 0.00 C ATOM 70 CD1 ILE A 5 -10.305 0.434 1.602 1.00 0.00 C ATOM 0 H ILE A 5 -11.146 -2.186 4.147 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.427 0.008 4.369 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.478 -0.021 4.238 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.112 -1.370 2.477 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.333 -0.250 1.906 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.195 2.205 3.172 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.544 2.197 4.828 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.438 2.106 3.437 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.238 -0.001 0.605 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.579 1.486 1.521 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.340 0.348 2.101 1.00 0.00 H new ATOM 82 N SER A 6 -11.307 -0.449 6.989 1.00 0.00 N ATOM 83 CA SER A 6 -11.537 0.030 8.379 1.00 0.00 C ATOM 84 C SER A 6 -10.214 -0.014 9.151 1.00 0.00 C ATOM 85 O SER A 6 -9.935 0.835 9.973 1.00 0.00 O ATOM 86 CB SER A 6 -12.580 -0.860 9.067 1.00 0.00 C ATOM 87 OG SER A 6 -13.195 -0.129 10.120 1.00 0.00 O ATOM 0 H SER A 6 -11.732 -1.348 6.762 1.00 0.00 H new ATOM 0 HA SER A 6 -11.909 1.054 8.359 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.331 -1.185 8.347 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.106 -1.759 9.461 1.00 0.00 H new ATOM 0 HG SER A 6 -13.864 -0.692 10.562 1.00 0.00 H new ATOM 93 N LYS A 7 -9.403 -1.011 8.902 1.00 0.00 N ATOM 94 CA LYS A 7 -8.104 -1.120 9.635 1.00 0.00 C ATOM 95 C LYS A 7 -7.113 -0.063 9.122 1.00 0.00 C ATOM 96 O LYS A 7 -6.256 0.397 9.849 1.00 0.00 O ATOM 97 CB LYS A 7 -7.541 -2.562 9.491 1.00 0.00 C ATOM 98 CG LYS A 7 -6.628 -2.728 8.242 1.00 0.00 C ATOM 99 CD LYS A 7 -5.144 -2.475 8.609 1.00 0.00 C ATOM 100 CE LYS A 7 -4.502 -3.765 9.140 1.00 0.00 C ATOM 101 NZ LYS A 7 -3.167 -3.450 9.723 1.00 0.00 N ATOM 0 H LYS A 7 -9.583 -1.752 8.225 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.264 -0.927 10.696 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.975 -2.818 10.387 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.370 -3.267 9.426 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.741 -3.733 7.834 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.939 -2.031 7.463 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.600 -2.123 7.732 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.077 -1.690 9.362 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.143 -4.219 9.896 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.397 -4.491 8.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.488 -4.190 9.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.839 -2.531 9.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.242 -3.408 10.759 1.00 0.00 H new ATOM 115 N ILE A 8 -7.215 0.320 7.877 1.00 0.00 N ATOM 116 CA ILE A 8 -6.268 1.339 7.334 1.00 0.00 C ATOM 117 C ILE A 8 -6.415 2.636 8.135 1.00 0.00 C ATOM 118 O ILE A 8 -5.480 3.399 8.279 1.00 0.00 O ATOM 119 CB ILE A 8 -6.575 1.619 5.848 1.00 0.00 C ATOM 120 CG1 ILE A 8 -6.791 0.302 5.068 1.00 0.00 C ATOM 121 CG2 ILE A 8 -5.425 2.415 5.222 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.495 -0.505 4.932 1.00 0.00 C ATOM 0 H ILE A 8 -7.909 -0.026 7.215 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.250 0.960 7.418 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.494 2.202 5.791 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.542 -0.302 5.577 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.183 0.528 4.076 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.646 2.610 4.173 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.308 3.361 5.750 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.502 1.841 5.297 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.694 -1.422 4.377 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.752 0.088 4.399 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.117 -0.755 5.923 1.00 0.00 H new ATOM 134 N MET A 9 -7.583 2.890 8.659 1.00 0.00 N ATOM 135 CA MET A 9 -7.796 4.135 9.452 1.00 0.00 C ATOM 136 C MET A 9 -6.796 4.180 10.611 1.00 0.00 C ATOM 137 O MET A 9 -6.695 5.160 11.322 1.00 0.00 O ATOM 138 CB MET A 9 -9.223 4.143 10.008 1.00 0.00 C ATOM 139 CG MET A 9 -10.227 4.258 8.857 1.00 0.00 C ATOM 140 SD MET A 9 -10.151 5.923 8.150 1.00 0.00 S ATOM 141 CE MET A 9 -11.678 5.829 7.184 1.00 0.00 C ATOM 0 H MET A 9 -8.401 2.287 8.572 1.00 0.00 H new ATOM 0 HA MET A 9 -7.648 5.005 8.812 1.00 0.00 H new ATOM 0 HB2 MET A 9 -9.408 3.230 10.574 1.00 0.00 H new ATOM 0 HB3 MET A 9 -9.350 4.977 10.698 1.00 0.00 H new ATOM 0 HG2 MET A 9 -10.004 3.516 8.091 1.00 0.00 H new ATOM 0 HG3 MET A 9 -11.234 4.051 9.218 1.00 0.00 H new ATOM 0 HE1 MET A 9 -11.832 6.769 6.655 1.00 0.00 H new ATOM 0 HE2 MET A 9 -11.603 5.015 6.463 1.00 0.00 H new ATOM 0 HE3 MET A 9 -12.520 5.646 7.851 1.00 0.00 H new ATOM 151 N GLU A 10 -6.056 3.124 10.803 1.00 0.00 N ATOM 152 CA GLU A 10 -5.060 3.093 11.909 1.00 0.00 C ATOM 153 C GLU A 10 -4.042 4.219 11.708 1.00 0.00 C ATOM 154 O GLU A 10 -3.473 4.734 12.650 1.00 0.00 O ATOM 155 CB GLU A 10 -4.346 1.734 11.892 1.00 0.00 C ATOM 156 CG GLU A 10 -3.429 1.622 10.646 1.00 0.00 C ATOM 157 CD GLU A 10 -2.013 2.113 10.978 1.00 0.00 C ATOM 158 OE1 GLU A 10 -1.843 2.730 12.017 1.00 0.00 O ATOM 159 OE2 GLU A 10 -1.123 1.863 10.183 1.00 0.00 O ATOM 0 H GLU A 10 -6.099 2.276 10.238 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.559 3.233 12.868 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.754 1.616 12.799 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.081 0.929 11.884 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.392 0.587 10.306 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.843 2.212 9.828 1.00 0.00 H new ATOM 166 N ASN A 11 -3.811 4.594 10.477 1.00 0.00 N ATOM 167 CA ASN A 11 -2.831 5.680 10.171 1.00 0.00 C ATOM 168 C ASN A 11 -3.402 6.549 9.038 1.00 0.00 C ATOM 169 O ASN A 11 -3.279 6.201 7.880 1.00 0.00 O ATOM 170 CB ASN A 11 -1.502 5.041 9.704 1.00 0.00 C ATOM 171 CG ASN A 11 -0.562 4.813 10.898 1.00 0.00 C ATOM 172 OD1 ASN A 11 0.079 3.786 10.993 1.00 0.00 O ATOM 173 ND2 ASN A 11 -0.446 5.737 11.813 1.00 0.00 N ATOM 0 H ASN A 11 -4.266 4.189 9.659 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.653 6.290 11.056 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.704 4.092 9.207 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.019 5.688 8.972 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.182 5.595 12.604 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.983 6.601 11.736 1.00 0.00 H new ATOM 180 N PRO A 12 -4.016 7.671 9.347 1.00 0.00 N ATOM 181 CA PRO A 12 -4.587 8.568 8.300 1.00 0.00 C ATOM 182 C PRO A 12 -3.595 8.786 7.151 1.00 0.00 C ATOM 183 O PRO A 12 -3.945 9.258 6.088 1.00 0.00 O ATOM 184 CB PRO A 12 -4.863 9.872 9.061 1.00 0.00 C ATOM 185 CG PRO A 12 -5.153 9.425 10.458 1.00 0.00 C ATOM 186 CD PRO A 12 -4.240 8.215 10.703 1.00 0.00 C ATOM 0 HA PRO A 12 -5.480 8.157 7.829 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.004 10.543 9.027 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.707 10.413 8.632 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.949 10.221 11.174 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.202 9.154 10.573 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.304 8.508 11.177 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.712 7.482 11.357 1.00 0.00 H new ATOM 194 N ASP A 13 -2.359 8.428 7.369 1.00 0.00 N ATOM 195 CA ASP A 13 -1.326 8.588 6.309 1.00 0.00 C ATOM 196 C ASP A 13 -1.574 7.558 5.208 1.00 0.00 C ATOM 197 O ASP A 13 -1.497 7.861 4.034 1.00 0.00 O ATOM 198 CB ASP A 13 0.063 8.368 6.912 1.00 0.00 C ATOM 199 CG ASP A 13 1.129 8.627 5.846 1.00 0.00 C ATOM 200 OD1 ASP A 13 1.155 7.894 4.871 1.00 0.00 O ATOM 201 OD2 ASP A 13 1.902 9.554 6.023 1.00 0.00 O ATOM 0 H ASP A 13 -2.019 8.028 8.244 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.382 9.593 5.890 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.213 9.035 7.761 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.150 7.349 7.289 1.00 0.00 H new ATOM 206 N VAL A 14 -1.885 6.340 5.574 1.00 0.00 N ATOM 207 CA VAL A 14 -2.150 5.301 4.540 1.00 0.00 C ATOM 208 C VAL A 14 -3.520 5.568 3.937 1.00 0.00 C ATOM 209 O VAL A 14 -3.730 5.430 2.749 1.00 0.00 O ATOM 210 CB VAL A 14 -2.130 3.918 5.190 1.00 0.00 C ATOM 211 CG1 VAL A 14 -2.310 2.849 4.115 1.00 0.00 C ATOM 212 CG2 VAL A 14 -0.789 3.707 5.898 1.00 0.00 C ATOM 0 H VAL A 14 -1.966 6.024 6.540 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.387 5.335 3.763 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.940 3.845 5.916 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.296 1.862 4.577 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.264 2.999 3.609 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.499 2.922 3.390 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.774 2.721 6.362 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.021 3.779 5.172 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.658 4.471 6.665 1.00 0.00 H new ATOM 222 N ALA A 15 -4.449 5.967 4.751 1.00 0.00 N ATOM 223 CA ALA A 15 -5.806 6.268 4.239 1.00 0.00 C ATOM 224 C ALA A 15 -5.702 7.425 3.246 1.00 0.00 C ATOM 225 O ALA A 15 -6.379 7.462 2.238 1.00 0.00 O ATOM 226 CB ALA A 15 -6.691 6.670 5.412 1.00 0.00 C ATOM 0 H ALA A 15 -4.325 6.098 5.755 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.235 5.397 3.743 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.694 6.895 5.050 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.739 5.851 6.129 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.274 7.553 5.897 1.00 0.00 H new ATOM 232 N MET A 16 -4.838 8.362 3.524 1.00 0.00 N ATOM 233 CA MET A 16 -4.654 9.514 2.602 1.00 0.00 C ATOM 234 C MET A 16 -3.855 9.031 1.399 1.00 0.00 C ATOM 235 O MET A 16 -4.088 9.429 0.275 1.00 0.00 O ATOM 236 CB MET A 16 -3.880 10.619 3.325 1.00 0.00 C ATOM 237 CG MET A 16 -3.894 11.905 2.490 1.00 0.00 C ATOM 238 SD MET A 16 -5.555 12.624 2.514 1.00 0.00 S ATOM 239 CE MET A 16 -5.179 14.097 1.532 1.00 0.00 C ATOM 0 H MET A 16 -4.248 8.378 4.356 1.00 0.00 H new ATOM 0 HA MET A 16 -5.618 9.908 2.280 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.325 10.806 4.302 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.852 10.300 3.499 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.172 12.618 2.889 1.00 0.00 H new ATOM 0 HG3 MET A 16 -3.595 11.688 1.464 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.081 14.699 1.419 1.00 0.00 H new ATOM 0 HE2 MET A 16 -4.412 14.684 2.036 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.818 13.796 0.549 1.00 0.00 H new ATOM 249 N ALA A 17 -2.918 8.156 1.637 1.00 0.00 N ATOM 250 CA ALA A 17 -2.102 7.618 0.520 1.00 0.00 C ATOM 251 C ALA A 17 -3.003 6.737 -0.335 1.00 0.00 C ATOM 252 O ALA A 17 -2.867 6.659 -1.537 1.00 0.00 O ATOM 253 CB ALA A 17 -0.944 6.791 1.085 1.00 0.00 C ATOM 0 H ALA A 17 -2.684 7.791 2.560 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.689 8.429 -0.080 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.345 6.396 0.265 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.321 7.423 1.718 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.341 5.965 1.675 1.00 0.00 H new ATOM 259 N PHE A 18 -3.945 6.087 0.287 1.00 0.00 N ATOM 260 CA PHE A 18 -4.886 5.223 -0.475 1.00 0.00 C ATOM 261 C PHE A 18 -5.573 6.085 -1.544 1.00 0.00 C ATOM 262 O PHE A 18 -6.059 5.590 -2.542 1.00 0.00 O ATOM 263 CB PHE A 18 -5.935 4.657 0.505 1.00 0.00 C ATOM 264 CG PHE A 18 -5.601 3.231 0.913 1.00 0.00 C ATOM 265 CD1 PHE A 18 -4.275 2.863 1.182 1.00 0.00 C ATOM 266 CD2 PHE A 18 -6.625 2.279 1.033 1.00 0.00 C ATOM 267 CE1 PHE A 18 -3.976 1.550 1.565 1.00 0.00 C ATOM 268 CE2 PHE A 18 -6.324 0.968 1.418 1.00 0.00 C ATOM 269 CZ PHE A 18 -5.000 0.603 1.684 1.00 0.00 C ATOM 0 H PHE A 18 -4.104 6.117 1.294 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.360 4.398 -0.955 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.984 5.289 1.392 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.921 4.683 0.040 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.484 3.593 1.094 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.648 2.559 0.828 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.954 1.267 1.769 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.114 0.238 1.510 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.768 -0.409 1.981 1.00 0.00 H new ATOM 279 N GLN A 19 -5.613 7.376 -1.332 1.00 0.00 N ATOM 280 CA GLN A 19 -6.264 8.289 -2.319 1.00 0.00 C ATOM 281 C GLN A 19 -5.226 8.774 -3.334 1.00 0.00 C ATOM 282 O GLN A 19 -5.373 9.826 -3.924 1.00 0.00 O ATOM 283 CB GLN A 19 -6.849 9.495 -1.581 1.00 0.00 C ATOM 284 CG GLN A 19 -7.967 9.029 -0.646 1.00 0.00 C ATOM 285 CD GLN A 19 -8.614 10.243 0.022 1.00 0.00 C ATOM 286 OE1 GLN A 19 -8.028 11.306 0.076 1.00 0.00 O ATOM 287 NE2 GLN A 19 -9.807 10.129 0.539 1.00 0.00 N ATOM 0 H GLN A 19 -5.220 7.839 -0.513 1.00 0.00 H new ATOM 0 HA GLN A 19 -7.058 7.753 -2.840 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -6.069 9.998 -1.010 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -7.238 10.219 -2.297 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -8.714 8.468 -1.207 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.565 8.355 0.111 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.299 9.237 0.494 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.247 10.932 0.988 1.00 0.00 H new ATOM 296 N ASN A 20 -4.185 8.006 -3.551 1.00 0.00 N ATOM 297 CA ASN A 20 -3.131 8.396 -4.538 1.00 0.00 C ATOM 298 C ASN A 20 -3.243 7.450 -5.738 1.00 0.00 C ATOM 299 O ASN A 20 -3.566 6.290 -5.574 1.00 0.00 O ATOM 300 CB ASN A 20 -1.747 8.249 -3.892 1.00 0.00 C ATOM 301 CG ASN A 20 -1.570 9.317 -2.811 1.00 0.00 C ATOM 302 OD1 ASN A 20 -2.585 9.639 -2.056 1.00 0.00 O flip ATOM 303 ND2 ASN A 20 -0.497 9.864 -2.651 1.00 0.00 N flip ATOM 0 H ASN A 20 -4.020 7.116 -3.081 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.263 9.431 -4.854 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.641 7.255 -3.457 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.969 8.350 -4.648 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.296 9.613 -3.241 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.390 10.574 -1.927 1.00 0.00 H new ATOM 310 N PRO A 21 -3.002 7.919 -6.937 1.00 0.00 N ATOM 311 CA PRO A 21 -3.113 7.058 -8.149 1.00 0.00 C ATOM 312 C PRO A 21 -2.004 6.000 -8.212 1.00 0.00 C ATOM 313 O PRO A 21 -2.241 4.858 -8.552 1.00 0.00 O ATOM 314 CB PRO A 21 -3.003 8.055 -9.315 1.00 0.00 C ATOM 315 CG PRO A 21 -2.200 9.190 -8.761 1.00 0.00 C ATOM 316 CD PRO A 21 -2.597 9.296 -7.284 1.00 0.00 C ATOM 0 HA PRO A 21 -4.041 6.486 -8.164 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -2.512 7.605 -10.178 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -3.986 8.389 -9.646 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.132 9.002 -8.867 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.415 10.117 -9.292 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -1.765 9.637 -6.668 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.413 10.004 -7.137 1.00 0.00 H new ATOM 324 N ARG A 22 -0.797 6.373 -7.890 1.00 0.00 N ATOM 325 CA ARG A 22 0.321 5.390 -7.935 1.00 0.00 C ATOM 326 C ARG A 22 0.079 4.296 -6.890 1.00 0.00 C ATOM 327 O ARG A 22 0.461 3.156 -7.069 1.00 0.00 O ATOM 328 CB ARG A 22 1.644 6.109 -7.645 1.00 0.00 C ATOM 329 CG ARG A 22 1.710 7.406 -8.460 1.00 0.00 C ATOM 330 CD ARG A 22 3.097 8.041 -8.318 1.00 0.00 C ATOM 331 NE ARG A 22 4.095 7.240 -9.085 1.00 0.00 N ATOM 332 CZ ARG A 22 4.108 7.280 -10.392 1.00 0.00 C ATOM 333 NH1 ARG A 22 3.252 8.028 -11.035 1.00 0.00 N ATOM 334 NH2 ARG A 22 4.982 6.573 -11.056 1.00 0.00 N ATOM 0 H ARG A 22 -0.536 7.315 -7.598 1.00 0.00 H new ATOM 0 HA ARG A 22 0.371 4.935 -8.924 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.724 6.331 -6.581 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.485 5.464 -7.900 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.502 7.197 -9.509 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.945 8.102 -8.115 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.078 9.067 -8.687 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.382 8.085 -7.267 1.00 0.00 H new ATOM 0 HE ARG A 22 4.770 6.659 -8.588 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.571 8.583 -10.518 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.265 8.057 -12.055 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.653 5.991 -10.555 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.994 6.603 -12.075 1.00 0.00 H new ATOM 348 N VAL A 23 -0.562 4.634 -5.803 1.00 0.00 N ATOM 349 CA VAL A 23 -0.839 3.614 -4.749 1.00 0.00 C ATOM 350 C VAL A 23 -1.957 2.694 -5.237 1.00 0.00 C ATOM 351 O VAL A 23 -1.817 1.488 -5.253 1.00 0.00 O ATOM 352 CB VAL A 23 -1.264 4.318 -3.454 1.00 0.00 C ATOM 353 CG1 VAL A 23 -1.638 3.279 -2.387 1.00 0.00 C ATOM 354 CG2 VAL A 23 -0.099 5.170 -2.943 1.00 0.00 C ATOM 0 H VAL A 23 -0.906 5.572 -5.599 1.00 0.00 H new ATOM 0 HA VAL A 23 0.057 3.026 -4.552 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.130 4.949 -3.655 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.938 3.789 -1.472 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.464 2.667 -2.749 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.777 2.642 -2.182 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.393 5.674 -2.022 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.761 4.530 -2.747 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.165 5.913 -3.695 1.00 0.00 H new ATOM 364 N GLN A 24 -3.064 3.251 -5.658 1.00 0.00 N ATOM 365 CA GLN A 24 -4.177 2.399 -6.165 1.00 0.00 C ATOM 366 C GLN A 24 -3.622 1.479 -7.252 1.00 0.00 C ATOM 367 O GLN A 24 -4.029 0.343 -7.395 1.00 0.00 O ATOM 368 CB GLN A 24 -5.280 3.285 -6.752 1.00 0.00 C ATOM 369 CG GLN A 24 -5.960 4.069 -5.627 1.00 0.00 C ATOM 370 CD GLN A 24 -6.955 5.065 -6.226 1.00 0.00 C ATOM 371 OE1 GLN A 24 -7.940 4.674 -6.820 1.00 0.00 O ATOM 372 NE2 GLN A 24 -6.737 6.345 -6.095 1.00 0.00 N ATOM 0 H GLN A 24 -3.243 4.255 -5.672 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.597 1.808 -5.351 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.857 3.973 -7.484 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.013 2.672 -7.276 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.476 3.385 -4.953 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.213 4.597 -5.035 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.910 6.673 -5.596 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.394 7.017 -6.491 1.00 0.00 H new ATOM 381 N ALA A 25 -2.676 1.967 -8.006 1.00 0.00 N ATOM 382 CA ALA A 25 -2.061 1.136 -9.074 1.00 0.00 C ATOM 383 C ALA A 25 -1.229 0.038 -8.419 1.00 0.00 C ATOM 384 O ALA A 25 -1.120 -1.060 -8.926 1.00 0.00 O ATOM 385 CB ALA A 25 -1.160 2.017 -9.942 1.00 0.00 C ATOM 0 H ALA A 25 -2.301 2.912 -7.926 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.835 0.690 -9.698 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.707 1.412 -10.727 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.754 2.811 -10.394 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.377 2.456 -9.324 1.00 0.00 H new ATOM 391 N ALA A 26 -0.651 0.323 -7.286 1.00 0.00 N ATOM 392 CA ALA A 26 0.159 -0.708 -6.587 1.00 0.00 C ATOM 393 C ALA A 26 -0.781 -1.813 -6.099 1.00 0.00 C ATOM 394 O ALA A 26 -0.472 -2.984 -6.178 1.00 0.00 O ATOM 395 CB ALA A 26 0.882 -0.072 -5.398 1.00 0.00 C ATOM 0 H ALA A 26 -0.706 1.226 -6.815 1.00 0.00 H new ATOM 0 HA ALA A 26 0.903 -1.128 -7.264 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.476 -0.829 -4.886 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.537 0.724 -5.754 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.149 0.343 -4.706 1.00 0.00 H new ATOM 401 N LEU A 27 -1.938 -1.445 -5.608 1.00 0.00 N ATOM 402 CA LEU A 27 -2.912 -2.471 -5.129 1.00 0.00 C ATOM 403 C LEU A 27 -3.493 -3.196 -6.345 1.00 0.00 C ATOM 404 O LEU A 27 -3.559 -4.408 -6.385 1.00 0.00 O ATOM 405 CB LEU A 27 -4.046 -1.783 -4.343 1.00 0.00 C ATOM 406 CG LEU A 27 -3.639 -1.592 -2.877 1.00 0.00 C ATOM 407 CD1 LEU A 27 -2.402 -0.697 -2.796 1.00 0.00 C ATOM 408 CD2 LEU A 27 -4.794 -0.938 -2.116 1.00 0.00 C ATOM 0 H LEU A 27 -2.249 -0.478 -5.518 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.411 -3.184 -4.474 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.275 -0.817 -4.793 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.954 -2.384 -4.400 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.408 -2.561 -2.434 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.117 -0.564 -1.752 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.580 -1.162 -3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.626 0.274 -3.237 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -4.510 -0.800 -1.073 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.021 0.030 -2.562 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.675 -1.578 -2.171 1.00 0.00 H new ATOM 420 N MET A 28 -3.911 -2.463 -7.340 1.00 0.00 N ATOM 421 CA MET A 28 -4.478 -3.116 -8.551 1.00 0.00 C ATOM 422 C MET A 28 -3.422 -4.049 -9.140 1.00 0.00 C ATOM 423 O MET A 28 -3.711 -5.160 -9.541 1.00 0.00 O ATOM 424 CB MET A 28 -4.853 -2.048 -9.582 1.00 0.00 C ATOM 425 CG MET A 28 -5.542 -2.709 -10.777 1.00 0.00 C ATOM 426 SD MET A 28 -6.158 -1.430 -11.903 1.00 0.00 S ATOM 427 CE MET A 28 -4.643 -1.211 -12.870 1.00 0.00 C ATOM 0 H MET A 28 -3.884 -1.444 -7.366 1.00 0.00 H new ATOM 0 HA MET A 28 -5.371 -3.683 -8.286 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.515 -1.309 -9.131 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.960 -1.517 -9.912 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.842 -3.361 -11.299 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.366 -3.335 -10.435 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.806 -0.452 -13.635 1.00 0.00 H new ATOM 0 HE2 MET A 28 -3.834 -0.895 -12.212 1.00 0.00 H new ATOM 0 HE3 MET A 28 -4.376 -2.154 -13.346 1.00 0.00 H new ATOM 437 N GLU A 29 -2.194 -3.607 -9.185 1.00 0.00 N ATOM 438 CA GLU A 29 -1.109 -4.465 -9.734 1.00 0.00 C ATOM 439 C GLU A 29 -0.767 -5.558 -8.720 1.00 0.00 C ATOM 440 O GLU A 29 -0.344 -6.639 -9.080 1.00 0.00 O ATOM 441 CB GLU A 29 0.129 -3.607 -10.008 1.00 0.00 C ATOM 442 CG GLU A 29 1.196 -4.448 -10.721 1.00 0.00 C ATOM 443 CD GLU A 29 2.324 -3.538 -11.214 1.00 0.00 C ATOM 444 OE1 GLU A 29 2.105 -2.830 -12.183 1.00 0.00 O ATOM 445 OE2 GLU A 29 3.386 -3.565 -10.615 1.00 0.00 O ATOM 0 H GLU A 29 -1.896 -2.686 -8.864 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.440 -4.926 -10.665 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.141 -2.748 -10.623 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.527 -3.216 -9.071 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.594 -5.201 -10.041 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.751 -4.981 -11.562 1.00 0.00 H new ATOM 452 N CYS A 30 -0.947 -5.290 -7.452 1.00 0.00 N ATOM 453 CA CYS A 30 -0.627 -6.327 -6.425 1.00 0.00 C ATOM 454 C CYS A 30 -1.463 -7.579 -6.691 1.00 0.00 C ATOM 455 O CYS A 30 -1.008 -8.691 -6.508 1.00 0.00 O ATOM 456 CB CYS A 30 -0.943 -5.793 -5.025 1.00 0.00 C ATOM 457 SG CYS A 30 -0.628 -7.089 -3.802 1.00 0.00 S ATOM 0 H CYS A 30 -1.299 -4.406 -7.085 1.00 0.00 H new ATOM 0 HA CYS A 30 0.433 -6.572 -6.483 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.329 -4.918 -4.810 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.984 -5.473 -4.972 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.717 -8.254 -4.372 1.00 0.00 H new ATOM 463 N SER A 31 -2.685 -7.409 -7.120 1.00 0.00 N ATOM 464 CA SER A 31 -3.553 -8.581 -7.397 1.00 0.00 C ATOM 465 C SER A 31 -2.822 -9.566 -8.314 1.00 0.00 C ATOM 466 O SER A 31 -3.077 -10.754 -8.295 1.00 0.00 O ATOM 467 CB SER A 31 -4.840 -8.111 -8.077 1.00 0.00 C ATOM 468 OG SER A 31 -4.538 -7.660 -9.390 1.00 0.00 O ATOM 0 H SER A 31 -3.118 -6.501 -7.290 1.00 0.00 H new ATOM 0 HA SER A 31 -3.795 -9.078 -6.458 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.563 -8.926 -8.117 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.298 -7.307 -7.500 1.00 0.00 H new ATOM 0 HG SER A 31 -4.318 -6.705 -9.366 1.00 0.00 H new ATOM 474 N GLU A 32 -1.917 -9.080 -9.120 1.00 0.00 N ATOM 475 CA GLU A 32 -1.172 -9.987 -10.039 1.00 0.00 C ATOM 476 C GLU A 32 -0.231 -10.878 -9.230 1.00 0.00 C ATOM 477 O GLU A 32 -0.281 -12.088 -9.316 1.00 0.00 O ATOM 478 CB GLU A 32 -0.346 -9.150 -11.019 1.00 0.00 C ATOM 479 CG GLU A 32 -1.276 -8.283 -11.875 1.00 0.00 C ATOM 480 CD GLU A 32 -2.084 -9.173 -12.823 1.00 0.00 C ATOM 481 OE1 GLU A 32 -1.478 -9.987 -13.500 1.00 0.00 O ATOM 482 OE2 GLU A 32 -3.295 -9.024 -12.856 1.00 0.00 O ATOM 0 H GLU A 32 -1.662 -8.094 -9.182 1.00 0.00 H new ATOM 0 HA GLU A 32 -1.882 -10.606 -10.587 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.353 -8.518 -10.472 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.248 -9.803 -11.658 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.949 -7.712 -11.235 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.692 -7.562 -12.447 1.00 0.00 H new ATOM 489 N ASN A 33 0.630 -10.285 -8.446 1.00 0.00 N ATOM 490 CA ASN A 33 1.587 -11.087 -7.628 1.00 0.00 C ATOM 491 C ASN A 33 2.566 -10.121 -6.934 1.00 0.00 C ATOM 492 O ASN A 33 2.757 -9.012 -7.391 1.00 0.00 O ATOM 493 CB ASN A 33 2.370 -12.053 -8.546 1.00 0.00 C ATOM 494 CG ASN A 33 2.583 -11.405 -9.917 1.00 0.00 C ATOM 495 OD1 ASN A 33 2.558 -10.196 -10.042 1.00 0.00 O ATOM 496 ND2 ASN A 33 2.794 -12.163 -10.958 1.00 0.00 N ATOM 0 H ASN A 33 0.712 -9.274 -8.336 1.00 0.00 H new ATOM 0 HA ASN A 33 1.046 -11.669 -6.882 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.332 -12.298 -8.096 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.822 -12.989 -8.657 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.938 -11.741 -11.875 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.815 -13.177 -10.854 1.00 0.00 H new ATOM 503 N PRO A 34 3.193 -10.530 -5.850 1.00 0.00 N ATOM 504 CA PRO A 34 4.174 -9.666 -5.123 1.00 0.00 C ATOM 505 C PRO A 34 5.161 -8.967 -6.073 1.00 0.00 C ATOM 506 O PRO A 34 5.911 -8.099 -5.672 1.00 0.00 O ATOM 507 CB PRO A 34 4.911 -10.656 -4.210 1.00 0.00 C ATOM 508 CG PRO A 34 3.904 -11.720 -3.918 1.00 0.00 C ATOM 509 CD PRO A 34 3.039 -11.845 -5.183 1.00 0.00 C ATOM 0 HA PRO A 34 3.682 -8.855 -4.586 1.00 0.00 H new ATOM 0 HB2 PRO A 34 5.792 -11.068 -4.702 1.00 0.00 H new ATOM 0 HB3 PRO A 34 5.253 -10.172 -3.295 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.393 -12.666 -3.685 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.295 -11.454 -3.054 1.00 0.00 H new ATOM 0 HD2 PRO A 34 3.380 -12.660 -5.822 1.00 0.00 H new ATOM 0 HD3 PRO A 34 1.997 -12.049 -4.936 1.00 0.00 H new ATOM 517 N MET A 35 5.166 -9.339 -7.325 1.00 0.00 N ATOM 518 CA MET A 35 6.101 -8.698 -8.290 1.00 0.00 C ATOM 519 C MET A 35 5.752 -7.218 -8.410 1.00 0.00 C ATOM 520 O MET A 35 6.452 -6.450 -9.039 1.00 0.00 O ATOM 521 CB MET A 35 5.966 -9.370 -9.658 1.00 0.00 C ATOM 522 CG MET A 35 6.441 -10.821 -9.563 1.00 0.00 C ATOM 523 SD MET A 35 6.160 -11.653 -11.146 1.00 0.00 S ATOM 524 CE MET A 35 7.261 -13.060 -10.862 1.00 0.00 C ATOM 0 H MET A 35 4.562 -10.060 -7.720 1.00 0.00 H new ATOM 0 HA MET A 35 7.127 -8.807 -7.938 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.928 -9.337 -9.990 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.556 -8.831 -10.400 1.00 0.00 H new ATOM 0 HG2 MET A 35 7.500 -10.852 -9.307 1.00 0.00 H new ATOM 0 HG3 MET A 35 5.905 -11.339 -8.768 1.00 0.00 H new ATOM 0 HE1 MET A 35 7.242 -13.718 -11.731 1.00 0.00 H new ATOM 0 HE2 MET A 35 8.277 -12.700 -10.701 1.00 0.00 H new ATOM 0 HE3 MET A 35 6.928 -13.611 -9.983 1.00 0.00 H new ATOM 534 N ASN A 36 4.666 -6.815 -7.815 1.00 0.00 N ATOM 535 CA ASN A 36 4.264 -5.386 -7.896 1.00 0.00 C ATOM 536 C ASN A 36 5.370 -4.509 -7.313 1.00 0.00 C ATOM 537 O ASN A 36 5.929 -3.663 -7.983 1.00 0.00 O ATOM 538 CB ASN A 36 2.974 -5.165 -7.089 1.00 0.00 C ATOM 539 CG ASN A 36 3.017 -6.006 -5.812 1.00 0.00 C ATOM 540 OD1 ASN A 36 2.663 -7.168 -5.823 1.00 0.00 O ATOM 541 ND2 ASN A 36 3.440 -5.464 -4.702 1.00 0.00 N ATOM 0 H ASN A 36 4.040 -7.413 -7.276 1.00 0.00 H new ATOM 0 HA ASN A 36 4.095 -5.122 -8.940 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.866 -4.110 -6.838 1.00 0.00 H new ATOM 0 HB3 ASN A 36 2.106 -5.440 -7.689 1.00 0.00 H new ATOM 0 HD21 ASN A 36 3.473 -6.016 -3.845 1.00 0.00 H new ATOM 0 HD22 ASN A 36 3.737 -4.488 -4.692 1.00 0.00 H new ATOM 548 N ILE A 37 5.667 -4.693 -6.061 1.00 0.00 N ATOM 549 CA ILE A 37 6.710 -3.860 -5.412 1.00 0.00 C ATOM 550 C ILE A 37 8.056 -4.074 -6.107 1.00 0.00 C ATOM 551 O ILE A 37 8.889 -3.192 -6.150 1.00 0.00 O ATOM 552 CB ILE A 37 6.795 -4.237 -3.920 1.00 0.00 C ATOM 553 CG1 ILE A 37 7.539 -3.135 -3.142 1.00 0.00 C ATOM 554 CG2 ILE A 37 7.529 -5.578 -3.745 1.00 0.00 C ATOM 555 CD1 ILE A 37 6.724 -1.827 -3.136 1.00 0.00 C ATOM 0 H ILE A 37 5.230 -5.388 -5.456 1.00 0.00 H new ATOM 0 HA ILE A 37 6.451 -2.805 -5.497 1.00 0.00 H new ATOM 0 HB ILE A 37 5.782 -4.336 -3.529 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.717 -3.463 -2.118 1.00 0.00 H new ATOM 0 HG13 ILE A 37 8.515 -2.959 -3.595 1.00 0.00 H new ATOM 0 HG21 ILE A 37 7.580 -5.829 -2.686 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.989 -6.361 -4.278 1.00 0.00 H new ATOM 0 HG23 ILE A 37 8.539 -5.495 -4.147 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.268 -1.062 -2.581 1.00 0.00 H new ATOM 0 HD12 ILE A 37 6.569 -1.490 -4.161 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.758 -2.002 -2.661 1.00 0.00 H new ATOM 567 N MET A 38 8.274 -5.235 -6.657 1.00 0.00 N ATOM 568 CA MET A 38 9.565 -5.497 -7.350 1.00 0.00 C ATOM 569 C MET A 38 9.736 -4.512 -8.511 1.00 0.00 C ATOM 570 O MET A 38 10.712 -4.561 -9.234 1.00 0.00 O ATOM 571 CB MET A 38 9.569 -6.929 -7.888 1.00 0.00 C ATOM 572 CG MET A 38 9.567 -7.917 -6.720 1.00 0.00 C ATOM 573 SD MET A 38 9.700 -9.605 -7.357 1.00 0.00 S ATOM 574 CE MET A 38 9.943 -10.430 -5.764 1.00 0.00 C ATOM 0 H MET A 38 7.615 -6.013 -6.657 1.00 0.00 H new ATOM 0 HA MET A 38 10.388 -5.369 -6.647 1.00 0.00 H new ATOM 0 HB2 MET A 38 8.695 -7.094 -8.518 1.00 0.00 H new ATOM 0 HB3 MET A 38 10.447 -7.091 -8.513 1.00 0.00 H new ATOM 0 HG2 MET A 38 10.399 -7.704 -6.048 1.00 0.00 H new ATOM 0 HG3 MET A 38 8.651 -7.807 -6.139 1.00 0.00 H new ATOM 0 HE1 MET A 38 10.051 -11.503 -5.923 1.00 0.00 H new ATOM 0 HE2 MET A 38 10.843 -10.042 -5.287 1.00 0.00 H new ATOM 0 HE3 MET A 38 9.082 -10.243 -5.122 1.00 0.00 H new ATOM 584 N LYS A 39 8.792 -3.617 -8.695 1.00 0.00 N ATOM 585 CA LYS A 39 8.880 -2.616 -9.808 1.00 0.00 C ATOM 586 C LYS A 39 8.669 -1.205 -9.249 1.00 0.00 C ATOM 587 O LYS A 39 9.332 -0.268 -9.647 1.00 0.00 O ATOM 588 CB LYS A 39 7.793 -2.918 -10.844 1.00 0.00 C ATOM 589 CG LYS A 39 8.009 -4.322 -11.424 1.00 0.00 C ATOM 590 CD LYS A 39 7.116 -4.526 -12.657 1.00 0.00 C ATOM 591 CE LYS A 39 5.634 -4.459 -12.260 1.00 0.00 C ATOM 592 NZ LYS A 39 4.806 -5.058 -13.345 1.00 0.00 N ATOM 0 H LYS A 39 7.956 -3.537 -8.116 1.00 0.00 H new ATOM 0 HA LYS A 39 9.863 -2.677 -10.275 1.00 0.00 H new ATOM 0 HB2 LYS A 39 6.808 -2.852 -10.382 1.00 0.00 H new ATOM 0 HB3 LYS A 39 7.821 -2.176 -11.642 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.056 -4.454 -11.697 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.779 -5.075 -10.670 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.334 -3.762 -13.403 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.333 -5.491 -13.116 1.00 0.00 H new ATOM 0 HE2 LYS A 39 5.472 -4.995 -11.325 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.338 -3.424 -12.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.801 -5.014 -13.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.954 -4.528 -14.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.084 -6.050 -13.486 1.00 0.00 H new ATOM 606 N TYR A 40 7.748 -1.040 -8.333 1.00 0.00 N ATOM 607 CA TYR A 40 7.497 0.310 -7.762 1.00 0.00 C ATOM 608 C TYR A 40 8.622 0.687 -6.795 1.00 0.00 C ATOM 609 O TYR A 40 8.619 1.757 -6.219 1.00 0.00 O ATOM 610 CB TYR A 40 6.170 0.300 -7.006 1.00 0.00 C ATOM 611 CG TYR A 40 5.040 -0.051 -7.947 1.00 0.00 C ATOM 612 CD1 TYR A 40 4.700 0.837 -8.973 1.00 0.00 C ATOM 613 CD2 TYR A 40 4.330 -1.251 -7.795 1.00 0.00 C ATOM 614 CE1 TYR A 40 3.655 0.529 -9.850 1.00 0.00 C ATOM 615 CE2 TYR A 40 3.284 -1.558 -8.673 1.00 0.00 C ATOM 616 CZ TYR A 40 2.946 -0.669 -9.701 1.00 0.00 C ATOM 617 OH TYR A 40 1.914 -0.971 -10.565 1.00 0.00 O ATOM 0 H TYR A 40 7.161 -1.785 -7.958 1.00 0.00 H new ATOM 0 HA TYR A 40 7.459 1.038 -8.572 1.00 0.00 H new ATOM 0 HB2 TYR A 40 6.212 -0.422 -6.190 1.00 0.00 H new ATOM 0 HB3 TYR A 40 5.990 1.277 -6.558 1.00 0.00 H new ATOM 0 HD1 TYR A 40 5.245 1.762 -9.088 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.590 -1.937 -7.002 1.00 0.00 H new ATOM 0 HE1 TYR A 40 3.395 1.215 -10.642 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.737 -2.482 -8.558 1.00 0.00 H new ATOM 0 HH TYR A 40 2.281 -1.227 -11.437 1.00 0.00 H new ATOM 627 N GLN A 41 9.587 -0.176 -6.609 1.00 0.00 N ATOM 628 CA GLN A 41 10.708 0.150 -5.675 1.00 0.00 C ATOM 629 C GLN A 41 11.290 1.521 -6.049 1.00 0.00 C ATOM 630 O GLN A 41 11.852 2.213 -5.224 1.00 0.00 O ATOM 631 CB GLN A 41 11.797 -0.940 -5.782 1.00 0.00 C ATOM 632 CG GLN A 41 11.590 -2.007 -4.696 1.00 0.00 C ATOM 633 CD GLN A 41 12.508 -3.201 -4.965 1.00 0.00 C ATOM 634 OE1 GLN A 41 12.434 -3.816 -6.010 1.00 0.00 O ATOM 635 NE2 GLN A 41 13.377 -3.558 -4.059 1.00 0.00 N ATOM 0 H GLN A 41 9.648 -1.088 -7.061 1.00 0.00 H new ATOM 0 HA GLN A 41 10.342 0.184 -4.649 1.00 0.00 H new ATOM 0 HB2 GLN A 41 11.762 -1.403 -6.768 1.00 0.00 H new ATOM 0 HB3 GLN A 41 12.784 -0.490 -5.676 1.00 0.00 H new ATOM 0 HG2 GLN A 41 11.803 -1.586 -3.714 1.00 0.00 H new ATOM 0 HG3 GLN A 41 10.549 -2.331 -4.685 1.00 0.00 H new ATOM 0 HE21 GLN A 41 13.440 -3.042 -3.181 1.00 0.00 H new ATOM 0 HE22 GLN A 41 13.993 -4.353 -4.229 1.00 0.00 H new ATOM 644 N ASN A 42 11.146 1.919 -7.285 1.00 0.00 N ATOM 645 CA ASN A 42 11.676 3.246 -7.714 1.00 0.00 C ATOM 646 C ASN A 42 10.646 4.323 -7.374 1.00 0.00 C ATOM 647 O ASN A 42 10.974 5.479 -7.195 1.00 0.00 O ATOM 648 CB ASN A 42 11.918 3.233 -9.225 1.00 0.00 C ATOM 649 CG ASN A 42 10.618 2.878 -9.948 1.00 0.00 C ATOM 650 OD1 ASN A 42 9.822 2.108 -9.449 1.00 0.00 O ATOM 651 ND2 ASN A 42 10.366 3.412 -11.112 1.00 0.00 N ATOM 0 H ASN A 42 10.683 1.381 -8.018 1.00 0.00 H new ATOM 0 HA ASN A 42 12.614 3.454 -7.200 1.00 0.00 H new ATOM 0 HB2 ASN A 42 12.275 4.209 -9.555 1.00 0.00 H new ATOM 0 HB3 ASN A 42 12.694 2.509 -9.473 1.00 0.00 H new ATOM 0 HD21 ASN A 42 9.501 3.183 -11.602 1.00 0.00 H new ATOM 0 HD22 ASN A 42 11.034 4.059 -11.532 1.00 0.00 H new ATOM 658 N ASP A 43 9.397 3.948 -7.281 1.00 0.00 N ATOM 659 CA ASP A 43 8.335 4.940 -6.950 1.00 0.00 C ATOM 660 C ASP A 43 8.391 5.258 -5.451 1.00 0.00 C ATOM 661 O ASP A 43 7.758 4.605 -4.642 1.00 0.00 O ATOM 662 CB ASP A 43 6.973 4.340 -7.306 1.00 0.00 C ATOM 663 CG ASP A 43 5.892 5.417 -7.207 1.00 0.00 C ATOM 664 OD1 ASP A 43 6.144 6.428 -6.571 1.00 0.00 O ATOM 665 OD2 ASP A 43 4.830 5.211 -7.768 1.00 0.00 O ATOM 0 H ASP A 43 9.067 2.993 -7.421 1.00 0.00 H new ATOM 0 HA ASP A 43 8.487 5.859 -7.515 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.999 3.929 -8.315 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.741 3.515 -6.632 1.00 0.00 H new ATOM 670 N LYS A 44 9.159 6.249 -5.077 1.00 0.00 N ATOM 671 CA LYS A 44 9.292 6.608 -3.638 1.00 0.00 C ATOM 672 C LYS A 44 7.916 6.742 -2.982 1.00 0.00 C ATOM 673 O LYS A 44 7.783 6.622 -1.780 1.00 0.00 O ATOM 674 CB LYS A 44 10.058 7.936 -3.514 1.00 0.00 C ATOM 675 CG LYS A 44 11.557 7.693 -3.744 1.00 0.00 C ATOM 676 CD LYS A 44 12.283 9.028 -3.962 1.00 0.00 C ATOM 677 CE LYS A 44 12.032 9.967 -2.774 1.00 0.00 C ATOM 678 NZ LYS A 44 12.124 9.199 -1.500 1.00 0.00 N ATOM 0 H LYS A 44 9.704 6.829 -5.715 1.00 0.00 H new ATOM 0 HA LYS A 44 9.840 5.816 -3.128 1.00 0.00 H new ATOM 0 HB2 LYS A 44 9.680 8.654 -4.242 1.00 0.00 H new ATOM 0 HB3 LYS A 44 9.897 8.369 -2.527 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.985 7.174 -2.886 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.699 7.047 -4.611 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.353 8.854 -4.078 1.00 0.00 H new ATOM 0 HD3 LYS A 44 11.934 9.494 -4.884 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.763 10.776 -2.776 1.00 0.00 H new ATOM 0 HE3 LYS A 44 11.048 10.427 -2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 12.443 9.829 -0.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 11.189 8.811 -1.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 12.804 8.420 -1.612 1.00 0.00 H new ATOM 692 N GLU A 45 6.892 6.985 -3.747 1.00 0.00 N ATOM 693 CA GLU A 45 5.539 7.114 -3.139 1.00 0.00 C ATOM 694 C GLU A 45 5.059 5.729 -2.697 1.00 0.00 C ATOM 695 O GLU A 45 4.670 5.524 -1.564 1.00 0.00 O ATOM 696 CB GLU A 45 4.567 7.691 -4.173 1.00 0.00 C ATOM 697 CG GLU A 45 3.222 7.990 -3.506 1.00 0.00 C ATOM 698 CD GLU A 45 2.314 8.725 -4.493 1.00 0.00 C ATOM 699 OE1 GLU A 45 2.563 9.894 -4.739 1.00 0.00 O ATOM 700 OE2 GLU A 45 1.385 8.108 -4.987 1.00 0.00 O ATOM 0 H GLU A 45 6.931 7.099 -4.760 1.00 0.00 H new ATOM 0 HA GLU A 45 5.582 7.780 -2.277 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.980 8.602 -4.606 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.429 6.984 -4.991 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.750 7.062 -3.183 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.374 8.597 -2.614 1.00 0.00 H new ATOM 707 N VAL A 46 5.086 4.777 -3.585 1.00 0.00 N ATOM 708 CA VAL A 46 4.630 3.408 -3.229 1.00 0.00 C ATOM 709 C VAL A 46 5.575 2.776 -2.209 1.00 0.00 C ATOM 710 O VAL A 46 5.151 2.033 -1.365 1.00 0.00 O ATOM 711 CB VAL A 46 4.625 2.539 -4.485 1.00 0.00 C ATOM 712 CG1 VAL A 46 4.094 1.139 -4.154 1.00 0.00 C ATOM 713 CG2 VAL A 46 3.738 3.180 -5.556 1.00 0.00 C ATOM 0 H VAL A 46 5.406 4.890 -4.547 1.00 0.00 H new ATOM 0 HA VAL A 46 3.630 3.475 -2.802 1.00 0.00 H new ATOM 0 HB VAL A 46 5.645 2.456 -4.860 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.094 0.527 -5.056 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.732 0.676 -3.401 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.077 1.217 -3.769 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.738 2.556 -6.450 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.720 3.272 -5.178 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.124 4.169 -5.804 1.00 0.00 H new ATOM 723 N MET A 47 6.851 3.033 -2.292 1.00 0.00 N ATOM 724 CA MET A 47 7.790 2.389 -1.322 1.00 0.00 C ATOM 725 C MET A 47 7.493 2.886 0.093 1.00 0.00 C ATOM 726 O MET A 47 7.462 2.117 1.024 1.00 0.00 O ATOM 727 CB MET A 47 9.264 2.653 -1.734 1.00 0.00 C ATOM 728 CG MET A 47 9.823 3.946 -1.111 1.00 0.00 C ATOM 729 SD MET A 47 10.295 3.648 0.613 1.00 0.00 S ATOM 730 CE MET A 47 11.328 5.119 0.822 1.00 0.00 C ATOM 0 H MET A 47 7.283 3.652 -2.978 1.00 0.00 H new ATOM 0 HA MET A 47 7.642 1.309 -1.336 1.00 0.00 H new ATOM 0 HB2 MET A 47 9.881 1.808 -1.428 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.329 2.718 -2.820 1.00 0.00 H new ATOM 0 HG2 MET A 47 10.687 4.289 -1.679 1.00 0.00 H new ATOM 0 HG3 MET A 47 9.074 4.737 -1.160 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.732 5.139 1.834 1.00 0.00 H new ATOM 0 HE2 MET A 47 12.148 5.092 0.105 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.727 6.013 0.653 1.00 0.00 H new ATOM 740 N ASP A 48 7.265 4.153 0.267 1.00 0.00 N ATOM 741 CA ASP A 48 6.961 4.664 1.633 1.00 0.00 C ATOM 742 C ASP A 48 5.675 4.007 2.135 1.00 0.00 C ATOM 743 O ASP A 48 5.510 3.720 3.307 1.00 0.00 O ATOM 744 CB ASP A 48 6.752 6.185 1.565 1.00 0.00 C ATOM 745 CG ASP A 48 6.938 6.803 2.955 1.00 0.00 C ATOM 746 OD1 ASP A 48 7.988 6.592 3.540 1.00 0.00 O ATOM 747 OD2 ASP A 48 6.028 7.476 3.409 1.00 0.00 O ATOM 0 H ASP A 48 7.275 4.857 -0.471 1.00 0.00 H new ATOM 0 HA ASP A 48 7.785 4.433 2.308 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.460 6.627 0.864 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.753 6.407 1.190 1.00 0.00 H new ATOM 752 N VAL A 49 4.757 3.794 1.243 1.00 0.00 N ATOM 753 CA VAL A 49 3.451 3.197 1.618 1.00 0.00 C ATOM 754 C VAL A 49 3.598 1.691 1.843 1.00 0.00 C ATOM 755 O VAL A 49 3.239 1.166 2.877 1.00 0.00 O ATOM 756 CB VAL A 49 2.487 3.466 0.462 1.00 0.00 C ATOM 757 CG1 VAL A 49 1.127 2.831 0.754 1.00 0.00 C ATOM 758 CG2 VAL A 49 2.329 4.987 0.279 1.00 0.00 C ATOM 0 H VAL A 49 4.857 4.012 0.252 1.00 0.00 H new ATOM 0 HA VAL A 49 3.079 3.634 2.545 1.00 0.00 H new ATOM 0 HB VAL A 49 2.886 3.028 -0.453 1.00 0.00 H new ATOM 0 HG11 VAL A 49 0.448 3.028 -0.075 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.247 1.755 0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.716 3.257 1.669 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.643 5.185 -0.544 1.00 0.00 H new ATOM 0 HG22 VAL A 49 1.933 5.424 1.195 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.300 5.429 0.056 1.00 0.00 H new ATOM 768 N PHE A 50 4.118 1.000 0.878 1.00 0.00 N ATOM 769 CA PHE A 50 4.292 -0.469 1.006 1.00 0.00 C ATOM 770 C PHE A 50 5.306 -0.763 2.114 1.00 0.00 C ATOM 771 O PHE A 50 5.280 -1.809 2.732 1.00 0.00 O ATOM 772 CB PHE A 50 4.755 -1.042 -0.353 1.00 0.00 C ATOM 773 CG PHE A 50 3.585 -1.730 -1.021 1.00 0.00 C ATOM 774 CD1 PHE A 50 2.581 -0.956 -1.605 1.00 0.00 C ATOM 775 CD2 PHE A 50 3.491 -3.128 -1.035 1.00 0.00 C ATOM 776 CE1 PHE A 50 1.482 -1.571 -2.207 1.00 0.00 C ATOM 777 CE2 PHE A 50 2.391 -3.746 -1.640 1.00 0.00 C ATOM 778 CZ PHE A 50 1.385 -2.968 -2.226 1.00 0.00 C ATOM 0 H PHE A 50 4.435 1.394 -0.008 1.00 0.00 H new ATOM 0 HA PHE A 50 3.349 -0.945 1.275 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.135 -0.242 -0.989 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.573 -1.748 -0.205 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.655 0.121 -1.591 1.00 0.00 H new ATOM 0 HD2 PHE A 50 4.266 -3.727 -0.580 1.00 0.00 H new ATOM 0 HE1 PHE A 50 0.707 -0.970 -2.658 1.00 0.00 H new ATOM 0 HE2 PHE A 50 2.318 -4.823 -1.655 1.00 0.00 H new ATOM 0 HZ PHE A 50 0.535 -3.445 -2.692 1.00 0.00 H new ATOM 788 N ASN A 51 6.190 0.158 2.381 1.00 0.00 N ATOM 789 CA ASN A 51 7.193 -0.062 3.460 1.00 0.00 C ATOM 790 C ASN A 51 6.520 0.197 4.802 1.00 0.00 C ATOM 791 O ASN A 51 6.900 -0.354 5.815 1.00 0.00 O ATOM 792 CB ASN A 51 8.374 0.897 3.287 1.00 0.00 C ATOM 793 CG ASN A 51 9.390 0.664 4.408 1.00 0.00 C ATOM 794 OD1 ASN A 51 9.539 -0.441 4.889 1.00 0.00 O ATOM 795 ND2 ASN A 51 10.101 1.667 4.846 1.00 0.00 N ATOM 0 H ASN A 51 6.261 1.054 1.898 1.00 0.00 H new ATOM 0 HA ASN A 51 7.566 -1.085 3.413 1.00 0.00 H new ATOM 0 HB2 ASN A 51 8.845 0.739 2.317 1.00 0.00 H new ATOM 0 HB3 ASN A 51 8.024 1.929 3.308 1.00 0.00 H new ATOM 0 HD21 ASN A 51 10.781 1.522 5.592 1.00 0.00 H new ATOM 0 HD22 ASN A 51 9.976 2.595 4.442 1.00 0.00 H new ATOM 802 N LYS A 52 5.502 1.019 4.818 1.00 0.00 N ATOM 803 CA LYS A 52 4.795 1.287 6.100 1.00 0.00 C ATOM 804 C LYS A 52 3.867 0.110 6.360 1.00 0.00 C ATOM 805 O LYS A 52 3.814 -0.451 7.435 1.00 0.00 O ATOM 806 CB LYS A 52 3.980 2.581 5.980 1.00 0.00 C ATOM 807 CG LYS A 52 3.086 2.752 7.218 1.00 0.00 C ATOM 808 CD LYS A 52 2.497 4.174 7.258 1.00 0.00 C ATOM 809 CE LYS A 52 3.595 5.224 7.533 1.00 0.00 C ATOM 810 NZ LYS A 52 4.101 5.760 6.238 1.00 0.00 N ATOM 0 H LYS A 52 5.134 1.511 4.004 1.00 0.00 H new ATOM 0 HA LYS A 52 5.505 1.404 6.919 1.00 0.00 H new ATOM 0 HB2 LYS A 52 4.650 3.435 5.883 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.367 2.553 5.079 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.281 2.018 7.198 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.665 2.565 8.122 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.008 4.395 6.309 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.732 4.232 8.032 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.195 6.034 8.143 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.412 4.773 8.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.137 5.672 6.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.684 5.221 5.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.835 6.762 6.149 1.00 0.00 H new ATOM 824 N ILE A 53 3.145 -0.262 5.352 1.00 0.00 N ATOM 825 CA ILE A 53 2.202 -1.402 5.451 1.00 0.00 C ATOM 826 C ILE A 53 2.936 -2.623 6.023 1.00 0.00 C ATOM 827 O ILE A 53 2.425 -3.330 6.866 1.00 0.00 O ATOM 828 CB ILE A 53 1.678 -1.680 4.014 1.00 0.00 C ATOM 829 CG1 ILE A 53 0.268 -1.095 3.842 1.00 0.00 C ATOM 830 CG2 ILE A 53 1.649 -3.180 3.683 1.00 0.00 C ATOM 831 CD1 ILE A 53 0.257 0.400 4.190 1.00 0.00 C ATOM 0 H ILE A 53 3.168 0.188 4.437 1.00 0.00 H new ATOM 0 HA ILE A 53 1.367 -1.181 6.116 1.00 0.00 H new ATOM 0 HB ILE A 53 2.371 -1.198 3.324 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -0.068 -1.237 2.815 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.434 -1.628 4.483 1.00 0.00 H new ATOM 0 HG21 ILE A 53 1.276 -3.322 2.669 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.656 -3.589 3.759 1.00 0.00 H new ATOM 0 HG23 ILE A 53 0.994 -3.695 4.386 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.750 0.796 4.062 1.00 0.00 H new ATOM 0 HD12 ILE A 53 0.571 0.535 5.225 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.943 0.932 3.530 1.00 0.00 H new ATOM 843 N SER A 54 4.121 -2.884 5.549 1.00 0.00 N ATOM 844 CA SER A 54 4.882 -4.074 6.035 1.00 0.00 C ATOM 845 C SER A 54 5.551 -3.783 7.381 1.00 0.00 C ATOM 846 O SER A 54 5.661 -4.652 8.224 1.00 0.00 O ATOM 847 CB SER A 54 5.952 -4.439 5.005 1.00 0.00 C ATOM 848 OG SER A 54 6.833 -5.404 5.565 1.00 0.00 O ATOM 0 H SER A 54 4.599 -2.324 4.843 1.00 0.00 H new ATOM 0 HA SER A 54 4.187 -4.903 6.168 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.485 -4.836 4.104 1.00 0.00 H new ATOM 0 HB3 SER A 54 6.508 -3.549 4.711 1.00 0.00 H new ATOM 0 HG SER A 54 7.519 -5.641 4.907 1.00 0.00 H new ATOM 854 N GLN A 55 6.007 -2.580 7.595 1.00 0.00 N ATOM 855 CA GLN A 55 6.674 -2.264 8.892 1.00 0.00 C ATOM 856 C GLN A 55 5.636 -2.310 10.016 1.00 0.00 C ATOM 857 O GLN A 55 5.925 -2.718 11.123 1.00 0.00 O ATOM 858 CB GLN A 55 7.308 -0.864 8.818 1.00 0.00 C ATOM 859 CG GLN A 55 8.649 -0.935 8.071 1.00 0.00 C ATOM 860 CD GLN A 55 9.144 0.480 7.753 1.00 0.00 C ATOM 861 OE1 GLN A 55 10.181 0.649 7.142 1.00 0.00 O ATOM 862 NE2 GLN A 55 8.443 1.510 8.142 1.00 0.00 N ATOM 0 H GLN A 55 5.948 -1.806 6.934 1.00 0.00 H new ATOM 0 HA GLN A 55 7.456 -2.997 9.093 1.00 0.00 H new ATOM 0 HB2 GLN A 55 6.634 -0.177 8.307 1.00 0.00 H new ATOM 0 HB3 GLN A 55 7.462 -0.472 9.823 1.00 0.00 H new ATOM 0 HG2 GLN A 55 9.386 -1.460 8.679 1.00 0.00 H new ATOM 0 HG3 GLN A 55 8.532 -1.505 7.149 1.00 0.00 H new ATOM 0 HE21 GLN A 55 7.572 1.370 8.655 1.00 0.00 H new ATOM 0 HE22 GLN A 55 8.766 2.455 7.933 1.00 0.00 H new ATOM 871 N LEU A 56 4.429 -1.896 9.737 1.00 0.00 N ATOM 872 CA LEU A 56 3.362 -1.912 10.783 1.00 0.00 C ATOM 873 C LEU A 56 2.615 -3.250 10.724 1.00 0.00 C ATOM 874 O LEU A 56 2.080 -3.708 11.714 1.00 0.00 O ATOM 875 CB LEU A 56 2.387 -0.751 10.520 1.00 0.00 C ATOM 876 CG LEU A 56 2.962 0.565 11.074 1.00 0.00 C ATOM 877 CD1 LEU A 56 4.378 0.803 10.528 1.00 0.00 C ATOM 878 CD2 LEU A 56 2.053 1.723 10.655 1.00 0.00 C ATOM 0 H LEU A 56 4.134 -1.546 8.826 1.00 0.00 H new ATOM 0 HA LEU A 56 3.804 -1.795 11.772 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.206 -0.655 9.449 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.425 -0.961 10.988 1.00 0.00 H new ATOM 0 HG LEU A 56 3.012 0.503 12.161 1.00 0.00 H new ATOM 0 HD11 LEU A 56 4.770 1.737 10.929 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.026 -0.021 10.827 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.343 0.861 9.440 1.00 0.00 H new ATOM 0 HD21 LEU A 56 2.454 2.659 11.044 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.005 1.773 9.567 1.00 0.00 H new ATOM 0 HD23 LEU A 56 1.052 1.563 11.055 1.00 0.00 H new ATOM 890 N PHE A 57 2.581 -3.880 9.569 1.00 0.00 N ATOM 891 CA PHE A 57 1.872 -5.198 9.427 1.00 0.00 C ATOM 892 C PHE A 57 2.851 -6.261 8.895 1.00 0.00 C ATOM 893 O PHE A 57 2.595 -6.894 7.890 1.00 0.00 O ATOM 894 CB PHE A 57 0.690 -5.045 8.441 1.00 0.00 C ATOM 895 CG PHE A 57 0.060 -3.671 8.591 1.00 0.00 C ATOM 896 CD1 PHE A 57 -0.267 -3.188 9.864 1.00 0.00 C ATOM 897 CD2 PHE A 57 -0.202 -2.881 7.460 1.00 0.00 C ATOM 898 CE1 PHE A 57 -0.851 -1.924 10.008 1.00 0.00 C ATOM 899 CE2 PHE A 57 -0.786 -1.619 7.607 1.00 0.00 C ATOM 900 CZ PHE A 57 -1.110 -1.141 8.879 1.00 0.00 C ATOM 0 H PHE A 57 3.017 -3.536 8.713 1.00 0.00 H new ATOM 0 HA PHE A 57 1.496 -5.511 10.401 1.00 0.00 H new ATOM 0 HB2 PHE A 57 1.039 -5.184 7.418 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -0.055 -5.818 8.631 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.068 -3.792 10.737 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.048 -3.248 6.476 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.101 -1.554 10.991 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -0.987 -1.013 6.736 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.561 -0.166 8.990 1.00 0.00 H new ATOM 910 N PRO A 58 3.961 -6.465 9.563 1.00 0.00 N ATOM 911 CA PRO A 58 4.978 -7.480 9.139 1.00 0.00 C ATOM 912 C PRO A 58 4.446 -8.915 9.269 1.00 0.00 C ATOM 913 O PRO A 58 5.200 -9.854 9.434 1.00 0.00 O ATOM 914 CB PRO A 58 6.155 -7.235 10.102 1.00 0.00 C ATOM 915 CG PRO A 58 5.525 -6.631 11.316 1.00 0.00 C ATOM 916 CD PRO A 58 4.381 -5.762 10.790 1.00 0.00 C ATOM 0 HA PRO A 58 5.254 -7.377 8.090 1.00 0.00 H new ATOM 0 HB2 PRO A 58 6.671 -8.164 10.343 1.00 0.00 H new ATOM 0 HB3 PRO A 58 6.894 -6.565 9.663 1.00 0.00 H new ATOM 0 HG2 PRO A 58 5.154 -7.402 11.991 1.00 0.00 H new ATOM 0 HG3 PRO A 58 6.245 -6.035 11.877 1.00 0.00 H new ATOM 0 HD2 PRO A 58 3.567 -5.689 11.511 1.00 0.00 H new ATOM 0 HD3 PRO A 58 4.712 -4.745 10.578 1.00 0.00 H new ATOM 924 N GLY A 59 3.154 -9.091 9.196 1.00 0.00 N ATOM 925 CA GLY A 59 2.579 -10.461 9.315 1.00 0.00 C ATOM 926 C GLY A 59 1.089 -10.419 8.972 1.00 0.00 C ATOM 927 O GLY A 59 0.371 -11.380 9.166 1.00 0.00 O ATOM 0 H GLY A 59 2.472 -8.345 9.059 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.099 -11.145 8.644 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.720 -10.840 10.327 1.00 0.00 H new ATOM 931 N MET A 60 0.619 -9.311 8.464 1.00 0.00 N ATOM 932 CA MET A 60 -0.826 -9.199 8.106 1.00 0.00 C ATOM 933 C MET A 60 -1.691 -9.588 9.309 1.00 0.00 C ATOM 934 O MET A 60 -1.942 -10.751 9.554 1.00 0.00 O ATOM 935 CB MET A 60 -1.136 -10.129 6.929 1.00 0.00 C ATOM 936 CG MET A 60 -0.139 -9.870 5.798 1.00 0.00 C ATOM 937 SD MET A 60 -0.598 -10.857 4.351 1.00 0.00 S ATOM 938 CE MET A 60 0.834 -10.437 3.327 1.00 0.00 C ATOM 0 H MET A 60 1.175 -8.476 8.281 1.00 0.00 H new ATOM 0 HA MET A 60 -1.047 -8.170 7.824 1.00 0.00 H new ATOM 0 HB2 MET A 60 -1.077 -11.169 7.249 1.00 0.00 H new ATOM 0 HB3 MET A 60 -2.154 -9.961 6.577 1.00 0.00 H new ATOM 0 HG2 MET A 60 -0.131 -8.811 5.541 1.00 0.00 H new ATOM 0 HG3 MET A 60 0.870 -10.127 6.122 1.00 0.00 H new ATOM 0 HE1 MET A 60 0.757 -10.947 2.367 1.00 0.00 H new ATOM 0 HE2 MET A 60 0.862 -9.360 3.164 1.00 0.00 H new ATOM 0 HE3 MET A 60 1.747 -10.751 3.832 1.00 0.00 H new ATOM 948 N THR A 61 -2.147 -8.624 10.060 1.00 0.00 N ATOM 949 CA THR A 61 -2.994 -8.939 11.245 1.00 0.00 C ATOM 950 C THR A 61 -4.270 -9.645 10.785 1.00 0.00 C ATOM 951 O THR A 61 -4.542 -10.767 11.165 1.00 0.00 O ATOM 952 CB THR A 61 -3.361 -7.641 11.969 1.00 0.00 C ATOM 953 OG1 THR A 61 -4.159 -6.834 11.114 1.00 0.00 O ATOM 954 CG2 THR A 61 -2.086 -6.885 12.344 1.00 0.00 C ATOM 0 H THR A 61 -1.970 -7.632 9.905 1.00 0.00 H new ATOM 0 HA THR A 61 -2.443 -9.590 11.924 1.00 0.00 H new ATOM 0 HB THR A 61 -3.920 -7.875 12.875 1.00 0.00 H new ATOM 0 HG1 THR A 61 -4.397 -6.003 11.576 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.349 -5.961 12.859 1.00 0.00 H new ATOM 0 HG22 THR A 61 -1.475 -7.505 13.000 1.00 0.00 H new ATOM 0 HG23 THR A 61 -1.524 -6.649 11.440 1.00 0.00 H new ATOM 962 N GLY A 62 -5.057 -8.998 9.969 1.00 0.00 N ATOM 963 CA GLY A 62 -6.315 -9.634 9.486 1.00 0.00 C ATOM 964 C GLY A 62 -5.978 -10.890 8.681 1.00 0.00 C ATOM 965 O GLY A 62 -6.886 -11.659 8.413 1.00 0.00 O ATOM 966 OXT GLY A 62 -4.817 -11.061 8.346 1.00 0.00 O ATOM 0 H GLY A 62 -4.883 -8.057 9.616 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -6.952 -9.892 10.332 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -6.875 -8.933 8.867 1.00 0.00 H new TER 970 GLY A 62