USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 436 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 18 GLN : amide:sc= 0.552 K(o=1,f=1.7) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0.493 USER MOD Set 2.1: A 14 ASN : amide:sc= 0.114 K(o=0.46,f=-0.19) USER MOD Set 2.2: A 16 SER OG : rot -150:sc= 0.341 USER MOD Set 3.1: A 9 ASN : amide:sc= -0.181 X(o=-0.18,f=-0.0021) USER MOD Set 3.2: A 59 ASN : amide:sc= 0 X(o=-0.18,f=-0.057) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc=0.000508 USER MOD Single : A 28 GLN : amide:sc= -0.0871 K(o=-0.087,f=-2.5) USER MOD Single : A 30 THR OG1 : rot 79:sc= 1.27 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 165:sc= 1.24 (180deg=1.09) USER MOD Single : A 42 GLN : amide:sc= -0.284 X(o=-0.28,f=-0.25) USER MOD Single : A 44 ASN : amide:sc= 0.572 K(o=0.57,f=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.0906 X(o=-0.091,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 3 -21.846 3.186 -0.798 1.00 0.00 N ATOM 34 CA GLU A 3 -20.525 3.063 -1.383 1.00 0.00 C ATOM 35 C GLU A 3 -19.670 4.215 -0.849 1.00 0.00 C ATOM 36 O GLU A 3 -20.193 5.174 -0.260 1.00 0.00 O ATOM 37 CB GLU A 3 -20.630 2.991 -2.920 1.00 0.00 C ATOM 38 CG GLU A 3 -21.389 1.712 -3.321 1.00 0.00 C ATOM 39 CD GLU A 3 -21.566 1.514 -4.827 1.00 0.00 C ATOM 40 OE1 GLU A 3 -20.579 1.491 -5.604 1.00 0.00 O ATOM 41 OE2 GLU A 3 -22.730 1.345 -5.260 1.00 0.00 O ATOM 0 HA GLU A 3 -20.031 2.135 -1.096 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -21.149 3.870 -3.302 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -19.635 2.991 -3.364 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -20.859 0.850 -2.916 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -22.373 1.729 -2.853 1.00 0.00 H new ATOM 48 N VAL A 4 -18.355 4.069 -0.969 1.00 0.00 N ATOM 49 CA VAL A 4 -17.316 4.999 -0.544 1.00 0.00 C ATOM 50 C VAL A 4 -16.132 4.837 -1.518 1.00 0.00 C ATOM 51 O VAL A 4 -16.182 3.958 -2.392 1.00 0.00 O ATOM 52 CB VAL A 4 -16.901 4.726 0.926 1.00 0.00 C ATOM 53 CG1 VAL A 4 -18.059 4.795 1.931 1.00 0.00 C ATOM 54 CG2 VAL A 4 -16.221 3.365 1.144 1.00 0.00 C ATOM 0 H VAL A 4 -17.958 3.234 -1.399 1.00 0.00 H new ATOM 0 HA VAL A 4 -17.677 6.027 -0.571 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.195 5.536 1.110 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -17.683 4.592 2.934 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -18.505 5.789 1.905 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -18.813 4.052 1.669 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -15.962 3.252 2.197 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -16.902 2.567 0.850 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -15.315 3.310 0.540 1.00 0.00 H new ATOM 64 N THR A 5 -15.087 5.663 -1.394 1.00 0.00 N ATOM 65 CA THR A 5 -13.886 5.606 -2.224 1.00 0.00 C ATOM 66 C THR A 5 -12.645 5.541 -1.320 1.00 0.00 C ATOM 67 O THR A 5 -12.214 6.569 -0.775 1.00 0.00 O ATOM 68 CB THR A 5 -13.803 6.753 -3.240 1.00 0.00 C ATOM 69 OG1 THR A 5 -15.019 6.918 -3.939 1.00 0.00 O ATOM 70 CG2 THR A 5 -12.701 6.439 -4.259 1.00 0.00 C ATOM 0 H THR A 5 -15.056 6.406 -0.696 1.00 0.00 H new ATOM 0 HA THR A 5 -13.934 4.699 -2.826 1.00 0.00 H new ATOM 0 HB THR A 5 -13.587 7.671 -2.693 1.00 0.00 H new ATOM 0 HG1 THR A 5 -14.932 7.657 -4.576 1.00 0.00 H new ATOM 0 HG21 THR A 5 -12.635 7.249 -4.985 1.00 0.00 H new ATOM 0 HG22 THR A 5 -11.747 6.336 -3.743 1.00 0.00 H new ATOM 0 HG23 THR A 5 -12.937 5.508 -4.775 1.00 0.00 H new ATOM 78 N ILE A 6 -12.041 4.361 -1.191 1.00 0.00 N ATOM 79 CA ILE A 6 -10.861 4.115 -0.377 1.00 0.00 C ATOM 80 C ILE A 6 -9.632 4.342 -1.238 1.00 0.00 C ATOM 81 O ILE A 6 -9.450 3.700 -2.280 1.00 0.00 O ATOM 82 CB ILE A 6 -10.863 2.690 0.222 1.00 0.00 C ATOM 83 CG1 ILE A 6 -12.058 2.581 1.184 1.00 0.00 C ATOM 84 CG2 ILE A 6 -9.542 2.388 0.967 1.00 0.00 C ATOM 85 CD1 ILE A 6 -12.128 1.297 2.002 1.00 0.00 C ATOM 0 H ILE A 6 -12.374 3.524 -1.669 1.00 0.00 H new ATOM 0 HA ILE A 6 -10.858 4.804 0.468 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.951 1.958 -0.581 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.028 3.427 1.871 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.977 2.673 0.605 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.577 1.378 1.376 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.706 2.469 0.273 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.410 3.103 1.779 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.007 1.323 2.646 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.196 0.441 1.331 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.231 1.207 2.615 1.00 0.00 H new ATOM 97 N LYS A 7 -8.787 5.271 -0.807 1.00 0.00 N ATOM 98 CA LYS A 7 -7.552 5.604 -1.489 1.00 0.00 C ATOM 99 C LYS A 7 -6.423 4.846 -0.819 1.00 0.00 C ATOM 100 O LYS A 7 -6.275 4.911 0.405 1.00 0.00 O ATOM 101 CB LYS A 7 -7.321 7.105 -1.392 1.00 0.00 C ATOM 102 CG LYS A 7 -6.115 7.561 -2.219 1.00 0.00 C ATOM 103 CD LYS A 7 -5.691 8.975 -1.835 1.00 0.00 C ATOM 104 CE LYS A 7 -6.821 9.983 -1.563 1.00 0.00 C ATOM 105 NZ LYS A 7 -7.624 10.318 -2.759 1.00 0.00 N ATOM 0 H LYS A 7 -8.947 5.819 0.038 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.600 5.327 -2.542 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.213 7.631 -1.733 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.169 7.380 -0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.283 6.874 -2.065 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.364 7.528 -3.280 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.067 8.913 -0.943 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.065 9.372 -2.634 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.481 9.577 -0.796 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.389 10.899 -1.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.364 11.001 -2.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.008 10.735 -3.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.065 9.454 -3.134 1.00 0.00 H new ATOM 119 N ALA A 8 -5.644 4.113 -1.603 1.00 0.00 N ATOM 120 CA ALA A 8 -4.511 3.352 -1.122 1.00 0.00 C ATOM 121 C ALA A 8 -3.262 4.062 -1.619 1.00 0.00 C ATOM 122 O ALA A 8 -3.028 4.151 -2.829 1.00 0.00 O ATOM 123 CB ALA A 8 -4.577 1.909 -1.604 1.00 0.00 C ATOM 0 H ALA A 8 -5.789 4.033 -2.609 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.506 3.301 -0.033 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.714 1.360 -1.228 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.491 1.444 -1.236 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.573 1.889 -2.694 1.00 0.00 H new ATOM 129 N ASN A 9 -2.514 4.644 -0.686 1.00 0.00 N ATOM 130 CA ASN A 9 -1.275 5.352 -0.975 1.00 0.00 C ATOM 131 C ASN A 9 -0.208 4.275 -0.938 1.00 0.00 C ATOM 132 O ASN A 9 0.004 3.691 0.125 1.00 0.00 O ATOM 133 CB ASN A 9 -0.975 6.450 0.058 1.00 0.00 C ATOM 134 CG ASN A 9 -2.051 7.524 0.098 1.00 0.00 C ATOM 135 OD1 ASN A 9 -2.185 8.348 -0.803 1.00 0.00 O ATOM 136 ND2 ASN A 9 -2.865 7.533 1.138 1.00 0.00 N ATOM 0 H ASN A 9 -2.756 4.636 0.305 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.326 5.868 -1.934 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.880 5.999 1.046 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.015 6.911 -0.175 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.610 8.227 1.196 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.748 6.846 1.883 1.00 0.00 H new ATOM 143 N LEU A 10 0.420 3.954 -2.069 1.00 0.00 N ATOM 144 CA LEU A 10 1.447 2.921 -2.147 1.00 0.00 C ATOM 145 C LEU A 10 2.818 3.558 -2.343 1.00 0.00 C ATOM 146 O LEU A 10 3.151 4.052 -3.425 1.00 0.00 O ATOM 147 CB LEU A 10 1.155 1.914 -3.275 1.00 0.00 C ATOM 148 CG LEU A 10 -0.184 1.158 -3.118 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.098 1.436 -4.316 1.00 0.00 C ATOM 150 CD2 LEU A 10 0.038 -0.352 -2.989 1.00 0.00 C ATOM 0 H LEU A 10 0.227 4.408 -2.962 1.00 0.00 H new ATOM 0 HA LEU A 10 1.440 2.371 -1.206 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.151 2.444 -4.228 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.967 1.188 -3.318 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.658 1.518 -2.205 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.037 0.896 -4.190 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.300 2.505 -4.379 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.609 1.104 -5.232 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.924 -0.853 -2.880 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.542 -0.723 -3.881 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.654 -0.556 -2.113 1.00 0.00 H new ATOM 162 N ILE A 11 3.610 3.602 -1.276 1.00 0.00 N ATOM 163 CA ILE A 11 4.963 4.136 -1.300 1.00 0.00 C ATOM 164 C ILE A 11 5.850 2.915 -1.582 1.00 0.00 C ATOM 165 O ILE A 11 5.715 1.902 -0.885 1.00 0.00 O ATOM 166 CB ILE A 11 5.304 4.842 0.031 1.00 0.00 C ATOM 167 CG1 ILE A 11 4.379 6.047 0.344 1.00 0.00 C ATOM 168 CG2 ILE A 11 6.747 5.370 -0.034 1.00 0.00 C ATOM 169 CD1 ILE A 11 3.102 5.682 1.107 1.00 0.00 C ATOM 0 H ILE A 11 3.323 3.262 -0.358 1.00 0.00 H new ATOM 0 HA ILE A 11 5.107 4.906 -2.058 1.00 0.00 H new ATOM 0 HB ILE A 11 5.168 4.099 0.817 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.939 6.778 0.927 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.102 6.530 -0.593 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.994 5.870 0.903 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.432 4.537 -0.193 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.839 6.078 -0.858 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.514 6.583 1.284 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.516 4.976 0.519 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.366 5.228 2.062 1.00 0.00 H new ATOM 181 N PHE A 12 6.651 2.959 -2.651 1.00 0.00 N ATOM 182 CA PHE A 12 7.559 1.883 -3.044 1.00 0.00 C ATOM 183 C PHE A 12 8.914 2.084 -2.374 1.00 0.00 C ATOM 184 O PHE A 12 9.327 3.221 -2.125 1.00 0.00 O ATOM 185 CB PHE A 12 7.768 1.867 -4.568 1.00 0.00 C ATOM 186 CG PHE A 12 6.591 1.399 -5.408 1.00 0.00 C ATOM 187 CD1 PHE A 12 6.032 0.127 -5.182 1.00 0.00 C ATOM 188 CD2 PHE A 12 6.124 2.173 -6.491 1.00 0.00 C ATOM 189 CE1 PHE A 12 4.999 -0.357 -6.002 1.00 0.00 C ATOM 190 CE2 PHE A 12 5.109 1.676 -7.328 1.00 0.00 C ATOM 191 CZ PHE A 12 4.533 0.420 -7.073 1.00 0.00 C ATOM 0 H PHE A 12 6.685 3.762 -3.279 1.00 0.00 H new ATOM 0 HA PHE A 12 7.114 0.938 -2.733 1.00 0.00 H new ATOM 0 HB2 PHE A 12 8.035 2.875 -4.886 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.621 1.226 -4.789 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.401 -0.483 -4.370 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.547 3.149 -6.678 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.564 -1.326 -5.808 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.771 2.262 -8.170 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.734 0.054 -7.700 1.00 0.00 H new ATOM 201 N ALA A 13 9.622 0.979 -2.142 1.00 0.00 N ATOM 202 CA ALA A 13 10.943 0.960 -1.522 1.00 0.00 C ATOM 203 C ALA A 13 11.987 1.591 -2.453 1.00 0.00 C ATOM 204 O ALA A 13 13.022 2.056 -1.989 1.00 0.00 O ATOM 205 CB ALA A 13 11.325 -0.484 -1.175 1.00 0.00 C ATOM 0 H ALA A 13 9.282 0.049 -2.387 1.00 0.00 H new ATOM 0 HA ALA A 13 10.915 1.549 -0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.312 -0.498 -0.712 1.00 0.00 H new ATOM 0 HB2 ALA A 13 10.593 -0.897 -0.481 1.00 0.00 H new ATOM 0 HB3 ALA A 13 11.343 -1.084 -2.085 1.00 0.00 H new ATOM 211 N ASN A 14 11.707 1.648 -3.760 1.00 0.00 N ATOM 212 CA ASN A 14 12.563 2.229 -4.801 1.00 0.00 C ATOM 213 C ASN A 14 12.565 3.768 -4.757 1.00 0.00 C ATOM 214 O ASN A 14 12.993 4.428 -5.707 1.00 0.00 O ATOM 215 CB ASN A 14 12.024 1.775 -6.170 1.00 0.00 C ATOM 216 CG ASN A 14 13.049 1.966 -7.279 1.00 0.00 C ATOM 217 OD1 ASN A 14 14.003 1.200 -7.365 1.00 0.00 O ATOM 218 ND2 ASN A 14 12.869 2.933 -8.161 1.00 0.00 N ATOM 0 H ASN A 14 10.837 1.273 -4.138 1.00 0.00 H new ATOM 0 HA ASN A 14 13.586 1.890 -4.635 1.00 0.00 H new ATOM 0 HB2 ASN A 14 11.739 0.724 -6.117 1.00 0.00 H new ATOM 0 HB3 ASN A 14 11.122 2.338 -6.409 1.00 0.00 H new ATOM 0 HD21 ASN A 14 13.529 3.052 -8.929 1.00 0.00 H new ATOM 0 HD22 ASN A 14 12.070 3.561 -8.074 1.00 0.00 H new ATOM 225 N GLY A 15 11.998 4.380 -3.715 1.00 0.00 N ATOM 226 CA GLY A 15 11.924 5.830 -3.616 1.00 0.00 C ATOM 227 C GLY A 15 10.876 6.353 -4.596 1.00 0.00 C ATOM 228 O GLY A 15 10.908 7.529 -4.964 1.00 0.00 O ATOM 0 H GLY A 15 11.582 3.885 -2.926 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.665 6.123 -2.599 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.896 6.271 -3.837 1.00 0.00 H new ATOM 232 N SER A 16 9.978 5.491 -5.075 1.00 0.00 N ATOM 233 CA SER A 16 8.927 5.798 -6.033 1.00 0.00 C ATOM 234 C SER A 16 7.561 5.694 -5.335 1.00 0.00 C ATOM 235 O SER A 16 7.490 5.305 -4.164 1.00 0.00 O ATOM 236 CB SER A 16 9.107 4.892 -7.267 1.00 0.00 C ATOM 237 OG SER A 16 10.474 4.806 -7.646 1.00 0.00 O ATOM 0 H SER A 16 9.968 4.512 -4.788 1.00 0.00 H new ATOM 0 HA SER A 16 8.985 6.822 -6.402 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.724 3.895 -7.049 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.520 5.284 -8.098 1.00 0.00 H new ATOM 0 HG SER A 16 10.537 4.665 -8.614 1.00 0.00 H new ATOM 243 N THR A 17 6.470 6.040 -6.020 1.00 0.00 N ATOM 244 CA THR A 17 5.119 6.011 -5.456 1.00 0.00 C ATOM 245 C THR A 17 4.065 5.690 -6.517 1.00 0.00 C ATOM 246 O THR A 17 4.269 5.970 -7.699 1.00 0.00 O ATOM 247 CB THR A 17 4.801 7.406 -4.888 1.00 0.00 C ATOM 248 OG1 THR A 17 5.221 8.412 -5.801 1.00 0.00 O ATOM 249 CG2 THR A 17 5.398 7.690 -3.512 1.00 0.00 C ATOM 0 H THR A 17 6.499 6.351 -6.991 1.00 0.00 H new ATOM 0 HA THR A 17 5.090 5.237 -4.689 1.00 0.00 H new ATOM 0 HB THR A 17 3.719 7.421 -4.755 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.013 9.296 -5.432 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.120 8.695 -3.195 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.017 6.965 -2.793 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.484 7.613 -3.564 1.00 0.00 H new ATOM 257 N GLN A 18 2.908 5.194 -6.090 1.00 0.00 N ATOM 258 CA GLN A 18 1.759 4.829 -6.908 1.00 0.00 C ATOM 259 C GLN A 18 0.529 5.005 -6.014 1.00 0.00 C ATOM 260 O GLN A 18 0.647 4.869 -4.795 1.00 0.00 O ATOM 261 CB GLN A 18 1.956 3.385 -7.389 1.00 0.00 C ATOM 262 CG GLN A 18 0.932 2.874 -8.409 1.00 0.00 C ATOM 263 CD GLN A 18 1.416 1.541 -8.986 1.00 0.00 C ATOM 264 OE1 GLN A 18 2.426 1.468 -9.681 1.00 0.00 O ATOM 265 NE2 GLN A 18 0.751 0.445 -8.682 1.00 0.00 N ATOM 0 H GLN A 18 2.738 5.026 -5.098 1.00 0.00 H new ATOM 0 HA GLN A 18 1.637 5.445 -7.799 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.950 3.301 -7.828 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.934 2.727 -6.520 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.040 2.746 -7.933 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.802 3.604 -9.208 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.088 0.501 -8.105 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.075 -0.460 -9.024 1.00 0.00 H new ATOM 274 N THR A 19 -0.619 5.409 -6.551 1.00 0.00 N ATOM 275 CA THR A 19 -1.836 5.589 -5.761 1.00 0.00 C ATOM 276 C THR A 19 -2.992 4.949 -6.514 1.00 0.00 C ATOM 277 O THR A 19 -3.058 5.067 -7.744 1.00 0.00 O ATOM 278 CB THR A 19 -2.132 7.076 -5.482 1.00 0.00 C ATOM 279 OG1 THR A 19 -0.953 7.825 -5.228 1.00 0.00 O ATOM 280 CG2 THR A 19 -3.092 7.257 -4.303 1.00 0.00 C ATOM 0 H THR A 19 -0.733 5.620 -7.542 1.00 0.00 H new ATOM 0 HA THR A 19 -1.700 5.111 -4.791 1.00 0.00 H new ATOM 0 HB THR A 19 -2.600 7.453 -6.391 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.190 8.761 -5.058 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.273 8.320 -4.141 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.036 6.757 -4.522 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.652 6.823 -3.405 1.00 0.00 H new ATOM 288 N ALA A 20 -3.861 4.256 -5.785 1.00 0.00 N ATOM 289 CA ALA A 20 -5.047 3.590 -6.291 1.00 0.00 C ATOM 290 C ALA A 20 -6.234 4.128 -5.496 1.00 0.00 C ATOM 291 O ALA A 20 -6.073 4.585 -4.361 1.00 0.00 O ATOM 292 CB ALA A 20 -4.904 2.076 -6.130 1.00 0.00 C ATOM 0 H ALA A 20 -3.748 4.141 -4.778 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.192 3.785 -7.354 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.798 1.583 -6.512 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.033 1.731 -6.688 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.778 1.833 -5.075 1.00 0.00 H new ATOM 298 N GLU A 21 -7.426 4.093 -6.078 1.00 0.00 N ATOM 299 CA GLU A 21 -8.664 4.557 -5.466 1.00 0.00 C ATOM 300 C GLU A 21 -9.726 3.532 -5.866 1.00 0.00 C ATOM 301 O GLU A 21 -10.122 3.487 -7.036 1.00 0.00 O ATOM 302 CB GLU A 21 -9.026 5.954 -5.997 1.00 0.00 C ATOM 303 CG GLU A 21 -8.100 7.030 -5.425 1.00 0.00 C ATOM 304 CD GLU A 21 -8.445 8.430 -5.922 1.00 0.00 C ATOM 305 OE1 GLU A 21 -9.522 8.937 -5.531 1.00 0.00 O ATOM 306 OE2 GLU A 21 -7.602 9.055 -6.606 1.00 0.00 O ATOM 0 H GLU A 21 -7.562 3.728 -7.021 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.579 4.642 -4.383 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.962 5.958 -7.085 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -10.059 6.186 -5.738 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.157 7.011 -4.337 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.070 6.797 -5.694 1.00 0.00 H new ATOM 313 N PHE A 22 -10.182 2.715 -4.922 1.00 0.00 N ATOM 314 CA PHE A 22 -11.180 1.666 -5.143 1.00 0.00 C ATOM 315 C PHE A 22 -12.556 2.196 -4.778 1.00 0.00 C ATOM 316 O PHE A 22 -12.656 3.080 -3.926 1.00 0.00 O ATOM 317 CB PHE A 22 -10.838 0.440 -4.288 1.00 0.00 C ATOM 318 CG PHE A 22 -9.413 -0.026 -4.484 1.00 0.00 C ATOM 319 CD1 PHE A 22 -9.061 -0.758 -5.633 1.00 0.00 C ATOM 320 CD2 PHE A 22 -8.421 0.351 -3.559 1.00 0.00 C ATOM 321 CE1 PHE A 22 -7.721 -1.117 -5.855 1.00 0.00 C ATOM 322 CE2 PHE A 22 -7.081 0.002 -3.789 1.00 0.00 C ATOM 323 CZ PHE A 22 -6.732 -0.736 -4.932 1.00 0.00 C ATOM 0 H PHE A 22 -9.861 2.763 -3.955 1.00 0.00 H new ATOM 0 HA PHE A 22 -11.178 1.372 -6.193 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.997 0.679 -3.236 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -11.520 -0.373 -4.536 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -9.821 -1.044 -6.345 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.691 0.908 -2.674 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.451 -1.685 -6.733 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.317 0.301 -3.086 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.702 -1.011 -5.102 1.00 0.00 H new ATOM 333 N GLN A 23 -13.620 1.681 -5.394 1.00 0.00 N ATOM 334 CA GLN A 23 -14.992 2.109 -5.134 1.00 0.00 C ATOM 335 C GLN A 23 -15.860 0.877 -4.916 1.00 0.00 C ATOM 336 O GLN A 23 -15.653 -0.136 -5.587 1.00 0.00 O ATOM 337 CB GLN A 23 -15.514 2.959 -6.297 1.00 0.00 C ATOM 338 CG GLN A 23 -14.739 4.268 -6.463 1.00 0.00 C ATOM 339 CD GLN A 23 -15.053 4.943 -7.784 1.00 0.00 C ATOM 340 OE1 GLN A 23 -15.916 5.811 -7.870 1.00 0.00 O ATOM 341 NE2 GLN A 23 -14.349 4.562 -8.839 1.00 0.00 N ATOM 0 H GLN A 23 -13.551 0.945 -6.097 1.00 0.00 H new ATOM 0 HA GLN A 23 -15.024 2.727 -4.237 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -15.450 2.383 -7.220 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -16.568 3.183 -6.134 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -14.984 4.942 -5.643 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.669 4.068 -6.402 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -13.637 3.838 -8.743 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -14.519 4.992 -9.748 1.00 0.00 H new ATOM 350 N GLY A 24 -16.865 1.012 -4.056 1.00 0.00 N ATOM 351 CA GLY A 24 -17.806 -0.028 -3.676 1.00 0.00 C ATOM 352 C GLY A 24 -18.070 0.119 -2.187 1.00 0.00 C ATOM 353 O GLY A 24 -17.922 1.226 -1.655 1.00 0.00 O ATOM 0 H GLY A 24 -17.052 1.896 -3.583 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.733 0.068 -4.241 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.398 -1.014 -3.898 1.00 0.00 H new ATOM 357 N THR A 25 -18.576 -0.926 -1.527 1.00 0.00 N ATOM 358 CA THR A 25 -18.819 -0.838 -0.093 1.00 0.00 C ATOM 359 C THR A 25 -17.458 -0.684 0.594 1.00 0.00 C ATOM 360 O THR A 25 -16.412 -1.054 0.051 1.00 0.00 O ATOM 361 CB THR A 25 -19.589 -2.062 0.446 1.00 0.00 C ATOM 362 OG1 THR A 25 -18.880 -3.255 0.201 1.00 0.00 O ATOM 363 CG2 THR A 25 -20.994 -2.184 -0.143 1.00 0.00 C ATOM 0 H THR A 25 -18.819 -1.820 -1.953 1.00 0.00 H new ATOM 0 HA THR A 25 -19.454 0.022 0.120 1.00 0.00 H new ATOM 0 HB THR A 25 -19.687 -1.904 1.520 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.388 -4.016 0.553 1.00 0.00 H new ATOM 0 HG21 THR A 25 -21.488 -3.063 0.272 1.00 0.00 H new ATOM 0 HG22 THR A 25 -21.571 -1.293 0.104 1.00 0.00 H new ATOM 0 HG23 THR A 25 -20.927 -2.284 -1.226 1.00 0.00 H new ATOM 371 N PHE A 26 -17.471 -0.176 1.821 1.00 0.00 N ATOM 372 CA PHE A 26 -16.277 0.045 2.621 1.00 0.00 C ATOM 373 C PHE A 26 -15.416 -1.222 2.694 1.00 0.00 C ATOM 374 O PHE A 26 -14.216 -1.198 2.425 1.00 0.00 O ATOM 375 CB PHE A 26 -16.781 0.485 3.999 1.00 0.00 C ATOM 376 CG PHE A 26 -15.752 0.889 5.025 1.00 0.00 C ATOM 377 CD1 PHE A 26 -14.924 -0.077 5.623 1.00 0.00 C ATOM 378 CD2 PHE A 26 -15.699 2.224 5.463 1.00 0.00 C ATOM 379 CE1 PHE A 26 -14.029 0.296 6.633 1.00 0.00 C ATOM 380 CE2 PHE A 26 -14.816 2.591 6.489 1.00 0.00 C ATOM 381 CZ PHE A 26 -13.978 1.627 7.075 1.00 0.00 C ATOM 0 H PHE A 26 -18.331 0.099 2.295 1.00 0.00 H new ATOM 0 HA PHE A 26 -15.629 0.805 2.184 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -17.460 1.326 3.855 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.369 -0.332 4.417 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.978 -1.107 5.303 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -16.338 2.967 5.009 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -13.376 -0.443 7.073 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -14.780 3.615 6.829 1.00 0.00 H new ATOM 0 HZ PHE A 26 -13.296 1.910 7.864 1.00 0.00 H new ATOM 391 N GLU A 27 -16.032 -2.343 3.064 1.00 0.00 N ATOM 392 CA GLU A 27 -15.349 -3.617 3.198 1.00 0.00 C ATOM 393 C GLU A 27 -14.895 -4.188 1.848 1.00 0.00 C ATOM 394 O GLU A 27 -13.789 -4.729 1.778 1.00 0.00 O ATOM 395 CB GLU A 27 -16.260 -4.551 3.999 1.00 0.00 C ATOM 396 CG GLU A 27 -15.649 -5.938 4.233 1.00 0.00 C ATOM 397 CD GLU A 27 -16.010 -6.968 3.164 1.00 0.00 C ATOM 398 OE1 GLU A 27 -17.162 -6.948 2.665 1.00 0.00 O ATOM 399 OE2 GLU A 27 -15.201 -7.900 2.947 1.00 0.00 O ATOM 0 H GLU A 27 -17.028 -2.387 3.280 1.00 0.00 H new ATOM 0 HA GLU A 27 -14.414 -3.490 3.743 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -16.483 -4.092 4.962 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -17.208 -4.663 3.472 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.564 -5.842 4.278 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -15.977 -6.308 5.204 1.00 0.00 H new ATOM 406 N GLN A 28 -15.709 -4.078 0.792 1.00 0.00 N ATOM 407 CA GLN A 28 -15.361 -4.579 -0.537 1.00 0.00 C ATOM 408 C GLN A 28 -14.091 -3.872 -1.015 1.00 0.00 C ATOM 409 O GLN A 28 -13.123 -4.536 -1.396 1.00 0.00 O ATOM 410 CB GLN A 28 -16.562 -4.391 -1.482 1.00 0.00 C ATOM 411 CG GLN A 28 -16.374 -4.831 -2.946 1.00 0.00 C ATOM 412 CD GLN A 28 -15.561 -3.837 -3.778 1.00 0.00 C ATOM 413 OE1 GLN A 28 -15.620 -2.637 -3.561 1.00 0.00 O ATOM 414 NE2 GLN A 28 -14.780 -4.310 -4.733 1.00 0.00 N ATOM 0 H GLN A 28 -16.628 -3.638 0.838 1.00 0.00 H new ATOM 0 HA GLN A 28 -15.144 -5.647 -0.517 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -17.408 -4.941 -1.069 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -16.835 -3.336 -1.478 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -15.878 -5.801 -2.965 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -17.353 -4.964 -3.406 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.738 -5.314 -4.907 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.219 -3.671 -5.297 1.00 0.00 H new ATOM 423 N ALA A 29 -14.065 -2.542 -0.939 1.00 0.00 N ATOM 424 CA ALA A 29 -12.931 -1.737 -1.355 1.00 0.00 C ATOM 425 C ALA A 29 -11.704 -2.007 -0.485 1.00 0.00 C ATOM 426 O ALA A 29 -10.581 -2.012 -0.991 1.00 0.00 O ATOM 427 CB ALA A 29 -13.338 -0.277 -1.289 1.00 0.00 C ATOM 0 H ALA A 29 -14.845 -1.991 -0.581 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.651 -1.999 -2.375 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.500 0.349 -1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.184 -0.105 -1.954 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.622 -0.024 -0.268 1.00 0.00 H new ATOM 433 N THR A 30 -11.895 -2.229 0.819 1.00 0.00 N ATOM 434 CA THR A 30 -10.794 -2.527 1.727 1.00 0.00 C ATOM 435 C THR A 30 -10.118 -3.820 1.240 1.00 0.00 C ATOM 436 O THR A 30 -8.890 -3.902 1.168 1.00 0.00 O ATOM 437 CB THR A 30 -11.325 -2.639 3.167 1.00 0.00 C ATOM 438 OG1 THR A 30 -11.837 -1.406 3.618 1.00 0.00 O ATOM 439 CG2 THR A 30 -10.242 -3.052 4.157 1.00 0.00 C ATOM 0 H THR A 30 -12.811 -2.207 1.268 1.00 0.00 H new ATOM 0 HA THR A 30 -10.051 -1.730 1.731 1.00 0.00 H new ATOM 0 HB THR A 30 -12.104 -3.401 3.129 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.732 -1.267 3.244 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.669 -3.116 5.158 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.839 -4.024 3.871 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.442 -2.312 4.151 1.00 0.00 H new ATOM 447 N SER A 31 -10.917 -4.819 0.849 1.00 0.00 N ATOM 448 CA SER A 31 -10.416 -6.088 0.354 1.00 0.00 C ATOM 449 C SER A 31 -9.621 -5.875 -0.946 1.00 0.00 C ATOM 450 O SER A 31 -8.599 -6.537 -1.140 1.00 0.00 O ATOM 451 CB SER A 31 -11.616 -7.030 0.174 1.00 0.00 C ATOM 452 OG SER A 31 -11.232 -8.382 0.046 1.00 0.00 O ATOM 0 H SER A 31 -11.935 -4.761 0.871 1.00 0.00 H new ATOM 0 HA SER A 31 -9.722 -6.543 1.061 1.00 0.00 H new ATOM 0 HB2 SER A 31 -12.286 -6.926 1.028 1.00 0.00 H new ATOM 0 HB3 SER A 31 -12.178 -6.731 -0.711 1.00 0.00 H new ATOM 0 HG SER A 31 -12.030 -8.940 -0.064 1.00 0.00 H new ATOM 458 N GLU A 32 -10.025 -4.932 -1.809 1.00 0.00 N ATOM 459 CA GLU A 32 -9.319 -4.660 -3.060 1.00 0.00 C ATOM 460 C GLU A 32 -7.951 -4.057 -2.776 1.00 0.00 C ATOM 461 O GLU A 32 -6.980 -4.447 -3.418 1.00 0.00 O ATOM 462 CB GLU A 32 -10.080 -3.698 -3.983 1.00 0.00 C ATOM 463 CG GLU A 32 -11.392 -4.284 -4.493 1.00 0.00 C ATOM 464 CD GLU A 32 -11.740 -3.759 -5.883 1.00 0.00 C ATOM 465 OE1 GLU A 32 -11.173 -4.282 -6.864 1.00 0.00 O ATOM 466 OE2 GLU A 32 -12.660 -2.918 -5.997 1.00 0.00 O ATOM 0 H GLU A 32 -10.844 -4.343 -1.658 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.228 -5.621 -3.566 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.285 -2.772 -3.446 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.448 -3.440 -4.833 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.318 -5.371 -4.522 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.195 -4.037 -3.799 1.00 0.00 H new ATOM 473 N ALA A 33 -7.847 -3.128 -1.824 1.00 0.00 N ATOM 474 CA ALA A 33 -6.575 -2.503 -1.485 1.00 0.00 C ATOM 475 C ALA A 33 -5.556 -3.550 -1.039 1.00 0.00 C ATOM 476 O ALA A 33 -4.389 -3.494 -1.436 1.00 0.00 O ATOM 477 CB ALA A 33 -6.791 -1.446 -0.407 1.00 0.00 C ATOM 0 H ALA A 33 -8.637 -2.792 -1.273 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.172 -2.015 -2.373 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -5.837 -0.981 -0.157 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.479 -0.686 -0.776 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.211 -1.915 0.483 1.00 0.00 H new ATOM 483 N TYR A 34 -5.997 -4.532 -0.250 1.00 0.00 N ATOM 484 CA TYR A 34 -5.107 -5.582 0.220 1.00 0.00 C ATOM 485 C TYR A 34 -4.769 -6.546 -0.925 1.00 0.00 C ATOM 486 O TYR A 34 -3.656 -7.066 -0.966 1.00 0.00 O ATOM 487 CB TYR A 34 -5.774 -6.327 1.383 1.00 0.00 C ATOM 488 CG TYR A 34 -6.142 -5.508 2.615 1.00 0.00 C ATOM 489 CD1 TYR A 34 -5.269 -4.524 3.120 1.00 0.00 C ATOM 490 CD2 TYR A 34 -7.330 -5.800 3.316 1.00 0.00 C ATOM 491 CE1 TYR A 34 -5.564 -3.861 4.324 1.00 0.00 C ATOM 492 CE2 TYR A 34 -7.600 -5.178 4.548 1.00 0.00 C ATOM 493 CZ TYR A 34 -6.718 -4.204 5.061 1.00 0.00 C ATOM 494 OH TYR A 34 -6.973 -3.629 6.269 1.00 0.00 O ATOM 0 H TYR A 34 -6.961 -4.617 0.073 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.175 -5.140 0.571 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -6.682 -6.797 1.006 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -5.106 -7.129 1.698 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.368 -4.278 2.579 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -8.037 -6.505 2.904 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.905 -3.086 4.687 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -8.486 -5.447 5.104 1.00 0.00 H new ATOM 0 HH TYR A 34 -7.811 -3.985 6.630 1.00 0.00 H new ATOM 504 N ALA A 35 -5.684 -6.753 -1.881 1.00 0.00 N ATOM 505 CA ALA A 35 -5.460 -7.637 -3.020 1.00 0.00 C ATOM 506 C ALA A 35 -4.406 -7.001 -3.923 1.00 0.00 C ATOM 507 O ALA A 35 -3.464 -7.659 -4.363 1.00 0.00 O ATOM 508 CB ALA A 35 -6.772 -7.876 -3.785 1.00 0.00 C ATOM 0 H ALA A 35 -6.602 -6.308 -1.881 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.105 -8.608 -2.675 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.585 -8.538 -4.631 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.503 -8.336 -3.120 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.160 -6.924 -4.148 1.00 0.00 H new ATOM 514 N TYR A 36 -4.548 -5.701 -4.172 1.00 0.00 N ATOM 515 CA TYR A 36 -3.647 -4.905 -4.982 1.00 0.00 C ATOM 516 C TYR A 36 -2.255 -4.951 -4.351 1.00 0.00 C ATOM 517 O TYR A 36 -1.272 -5.186 -5.044 1.00 0.00 O ATOM 518 CB TYR A 36 -4.215 -3.486 -5.050 1.00 0.00 C ATOM 519 CG TYR A 36 -3.558 -2.540 -6.032 1.00 0.00 C ATOM 520 CD1 TYR A 36 -2.264 -2.038 -5.792 1.00 0.00 C ATOM 521 CD2 TYR A 36 -4.296 -2.074 -7.135 1.00 0.00 C ATOM 522 CE1 TYR A 36 -1.732 -1.040 -6.623 1.00 0.00 C ATOM 523 CE2 TYR A 36 -3.788 -1.044 -7.939 1.00 0.00 C ATOM 524 CZ TYR A 36 -2.515 -0.500 -7.666 1.00 0.00 C ATOM 525 OH TYR A 36 -2.070 0.589 -8.346 1.00 0.00 O ATOM 0 H TYR A 36 -5.326 -5.158 -3.798 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.557 -5.287 -5.999 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.274 -3.554 -5.299 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -4.149 -3.045 -4.056 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.681 -2.421 -4.968 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.257 -2.511 -7.363 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.724 -0.685 -6.465 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -4.371 -0.667 -8.767 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.724 0.836 -9.033 1.00 0.00 H new ATOM 535 N ALA A 37 -2.144 -4.759 -3.033 1.00 0.00 N ATOM 536 CA ALA A 37 -0.848 -4.806 -2.372 1.00 0.00 C ATOM 537 C ALA A 37 -0.217 -6.201 -2.551 1.00 0.00 C ATOM 538 O ALA A 37 0.989 -6.319 -2.774 1.00 0.00 O ATOM 539 CB ALA A 37 -1.008 -4.423 -0.901 1.00 0.00 C ATOM 0 H ALA A 37 -2.932 -4.572 -2.412 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.169 -4.085 -2.827 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.037 -4.459 -0.408 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.414 -3.414 -0.830 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.688 -5.123 -0.415 1.00 0.00 H new ATOM 545 N ASP A 38 -1.006 -7.282 -2.461 1.00 0.00 N ATOM 546 CA ASP A 38 -0.507 -8.652 -2.640 1.00 0.00 C ATOM 547 C ASP A 38 -0.023 -8.876 -4.077 1.00 0.00 C ATOM 548 O ASP A 38 0.986 -9.550 -4.282 1.00 0.00 O ATOM 549 CB ASP A 38 -1.561 -9.702 -2.269 1.00 0.00 C ATOM 550 CG ASP A 38 -1.005 -11.109 -2.505 1.00 0.00 C ATOM 551 OD1 ASP A 38 -0.037 -11.490 -1.809 1.00 0.00 O ATOM 552 OD2 ASP A 38 -1.534 -11.835 -3.384 1.00 0.00 O ATOM 0 H ASP A 38 -2.005 -7.231 -2.263 1.00 0.00 H new ATOM 0 HA ASP A 38 0.336 -8.773 -1.960 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.849 -9.587 -1.224 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.461 -9.553 -2.866 1.00 0.00 H new ATOM 557 N THR A 39 -0.677 -8.258 -5.062 1.00 0.00 N ATOM 558 CA THR A 39 -0.337 -8.353 -6.481 1.00 0.00 C ATOM 559 C THR A 39 1.086 -7.815 -6.756 1.00 0.00 C ATOM 560 O THR A 39 1.669 -8.123 -7.797 1.00 0.00 O ATOM 561 CB THR A 39 -1.455 -7.650 -7.299 1.00 0.00 C ATOM 562 OG1 THR A 39 -1.982 -8.495 -8.304 1.00 0.00 O ATOM 563 CG2 THR A 39 -1.071 -6.325 -7.956 1.00 0.00 C ATOM 0 H THR A 39 -1.484 -7.659 -4.887 1.00 0.00 H new ATOM 0 HA THR A 39 -0.299 -9.394 -6.801 1.00 0.00 H new ATOM 0 HB THR A 39 -2.199 -7.423 -6.536 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.683 -8.020 -8.796 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.928 -5.926 -8.499 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.765 -5.614 -7.189 1.00 0.00 H new ATOM 0 HG23 THR A 39 -0.246 -6.488 -8.649 1.00 0.00 H new ATOM 571 N LEU A 40 1.675 -7.058 -5.820 1.00 0.00 N ATOM 572 CA LEU A 40 3.004 -6.455 -5.917 1.00 0.00 C ATOM 573 C LEU A 40 4.016 -7.081 -4.941 1.00 0.00 C ATOM 574 O LEU A 40 5.207 -6.766 -5.010 1.00 0.00 O ATOM 575 CB LEU A 40 2.836 -4.946 -5.664 1.00 0.00 C ATOM 576 CG LEU A 40 2.172 -4.184 -6.830 1.00 0.00 C ATOM 577 CD1 LEU A 40 1.607 -2.847 -6.339 1.00 0.00 C ATOM 578 CD2 LEU A 40 3.151 -3.937 -7.977 1.00 0.00 C ATOM 0 H LEU A 40 1.214 -6.842 -4.936 1.00 0.00 H new ATOM 0 HA LEU A 40 3.417 -6.640 -6.909 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.239 -4.803 -4.763 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.816 -4.509 -5.469 1.00 0.00 H new ATOM 0 HG LEU A 40 1.361 -4.808 -7.206 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.142 -2.321 -7.172 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.863 -3.029 -5.564 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.414 -2.239 -5.931 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.645 -3.398 -8.778 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.992 -3.345 -7.616 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.516 -4.892 -8.356 1.00 0.00 H new ATOM 590 N LYS A 41 3.565 -7.947 -4.024 1.00 0.00 N ATOM 591 CA LYS A 41 4.309 -8.679 -3.010 1.00 0.00 C ATOM 592 C LYS A 41 4.991 -9.835 -3.723 1.00 0.00 C ATOM 593 O LYS A 41 4.609 -11.002 -3.590 1.00 0.00 O ATOM 594 CB LYS A 41 3.353 -9.151 -1.898 1.00 0.00 C ATOM 595 CG LYS A 41 4.066 -9.859 -0.728 1.00 0.00 C ATOM 596 CD LYS A 41 3.178 -10.937 -0.086 1.00 0.00 C ATOM 597 CE LYS A 41 2.031 -10.317 0.721 1.00 0.00 C ATOM 598 NZ LYS A 41 0.863 -11.219 0.795 1.00 0.00 N ATOM 0 H LYS A 41 2.571 -8.169 -3.976 1.00 0.00 H new ATOM 0 HA LYS A 41 5.060 -8.059 -2.521 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.806 -8.291 -1.512 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.617 -9.830 -2.328 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.989 -10.315 -1.087 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.346 -9.123 0.026 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.769 -11.583 -0.863 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.783 -11.567 0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.378 -10.088 1.729 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.733 -9.373 0.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.218 -10.891 1.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.365 -11.217 -0.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.183 -12.184 1.013 1.00 0.00 H new ATOM 612 N GLN A 42 5.925 -9.465 -4.579 1.00 0.00 N ATOM 613 CA GLN A 42 6.750 -10.335 -5.382 1.00 0.00 C ATOM 614 C GLN A 42 7.982 -9.473 -5.666 1.00 0.00 C ATOM 615 O GLN A 42 8.933 -9.506 -4.896 1.00 0.00 O ATOM 616 CB GLN A 42 5.972 -10.835 -6.621 1.00 0.00 C ATOM 617 CG GLN A 42 6.456 -12.196 -7.144 1.00 0.00 C ATOM 618 CD GLN A 42 6.103 -13.352 -6.207 1.00 0.00 C ATOM 619 OE1 GLN A 42 6.968 -14.127 -5.820 1.00 0.00 O ATOM 620 NE2 GLN A 42 4.845 -13.502 -5.817 1.00 0.00 N ATOM 0 H GLN A 42 6.138 -8.481 -4.739 1.00 0.00 H new ATOM 0 HA GLN A 42 7.049 -11.269 -4.905 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.914 -10.907 -6.370 1.00 0.00 H new ATOM 0 HB3 GLN A 42 6.061 -10.097 -7.418 1.00 0.00 H new ATOM 0 HG2 GLN A 42 6.015 -12.381 -8.124 1.00 0.00 H new ATOM 0 HG3 GLN A 42 7.537 -12.163 -7.282 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.129 -12.853 -6.143 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.593 -14.267 -5.191 1.00 0.00 H new ATOM 629 N ASP A 43 7.911 -8.575 -6.656 1.00 0.00 N ATOM 630 CA ASP A 43 9.018 -7.688 -7.026 1.00 0.00 C ATOM 631 C ASP A 43 9.262 -6.560 -6.021 1.00 0.00 C ATOM 632 O ASP A 43 10.281 -5.882 -6.115 1.00 0.00 O ATOM 633 CB ASP A 43 8.735 -7.074 -8.405 1.00 0.00 C ATOM 634 CG ASP A 43 9.931 -6.319 -8.977 1.00 0.00 C ATOM 635 OD1 ASP A 43 11.009 -6.937 -9.149 1.00 0.00 O ATOM 636 OD2 ASP A 43 9.773 -5.139 -9.358 1.00 0.00 O ATOM 0 H ASP A 43 7.076 -8.443 -7.227 1.00 0.00 H new ATOM 0 HA ASP A 43 9.919 -8.302 -7.039 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.447 -7.865 -9.097 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.886 -6.394 -8.327 1.00 0.00 H new ATOM 641 N ASN A 44 8.358 -6.352 -5.055 1.00 0.00 N ATOM 642 CA ASN A 44 8.486 -5.296 -4.045 1.00 0.00 C ATOM 643 C ASN A 44 8.693 -5.839 -2.638 1.00 0.00 C ATOM 644 O ASN A 44 9.164 -5.087 -1.787 1.00 0.00 O ATOM 645 CB ASN A 44 7.284 -4.354 -4.062 1.00 0.00 C ATOM 646 CG ASN A 44 7.083 -3.722 -5.422 1.00 0.00 C ATOM 647 OD1 ASN A 44 7.670 -2.691 -5.738 1.00 0.00 O ATOM 648 ND2 ASN A 44 6.289 -4.345 -6.270 1.00 0.00 N ATOM 0 H ASN A 44 7.514 -6.915 -4.953 1.00 0.00 H new ATOM 0 HA ASN A 44 9.382 -4.738 -4.318 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.387 -4.905 -3.781 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.424 -3.572 -3.315 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.153 -3.972 -7.209 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.811 -5.200 -5.987 1.00 0.00 H new ATOM 655 N GLY A 45 8.399 -7.116 -2.377 1.00 0.00 N ATOM 656 CA GLY A 45 8.614 -7.666 -1.045 1.00 0.00 C ATOM 657 C GLY A 45 7.395 -7.449 -0.153 1.00 0.00 C ATOM 658 O GLY A 45 6.288 -7.238 -0.661 1.00 0.00 O ATOM 0 H GLY A 45 8.019 -7.773 -3.058 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.828 -8.732 -1.119 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.487 -7.197 -0.592 1.00 0.00 H new ATOM 662 N GLU A 46 7.570 -7.586 1.164 1.00 0.00 N ATOM 663 CA GLU A 46 6.467 -7.415 2.105 1.00 0.00 C ATOM 664 C GLU A 46 6.006 -5.963 2.152 1.00 0.00 C ATOM 665 O GLU A 46 6.681 -5.050 1.661 1.00 0.00 O ATOM 666 CB GLU A 46 6.781 -7.934 3.528 1.00 0.00 C ATOM 667 CG GLU A 46 7.669 -7.029 4.411 1.00 0.00 C ATOM 668 CD GLU A 46 7.384 -7.190 5.908 1.00 0.00 C ATOM 669 OE1 GLU A 46 6.239 -6.937 6.352 1.00 0.00 O ATOM 670 OE2 GLU A 46 8.324 -7.480 6.688 1.00 0.00 O ATOM 0 H GLU A 46 8.464 -7.814 1.599 1.00 0.00 H new ATOM 0 HA GLU A 46 5.654 -8.034 1.726 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.837 -8.097 4.048 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.267 -8.905 3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 46 8.717 -7.259 4.219 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.514 -5.988 4.127 1.00 0.00 H new ATOM 677 N TRP A 47 4.861 -5.754 2.798 1.00 0.00 N ATOM 678 CA TRP A 47 4.272 -4.445 2.973 1.00 0.00 C ATOM 679 C TRP A 47 3.569 -4.355 4.320 1.00 0.00 C ATOM 680 O TRP A 47 3.209 -5.365 4.936 1.00 0.00 O ATOM 681 CB TRP A 47 3.309 -4.133 1.818 1.00 0.00 C ATOM 682 CG TRP A 47 2.320 -5.198 1.437 1.00 0.00 C ATOM 683 CD1 TRP A 47 2.404 -5.946 0.317 1.00 0.00 C ATOM 684 CD2 TRP A 47 1.090 -5.625 2.105 1.00 0.00 C ATOM 685 NE1 TRP A 47 1.295 -6.755 0.209 1.00 0.00 N ATOM 686 CE2 TRP A 47 0.456 -6.615 1.293 1.00 0.00 C ATOM 687 CE3 TRP A 47 0.431 -5.276 3.306 1.00 0.00 C ATOM 688 CZ2 TRP A 47 -0.772 -7.200 1.636 1.00 0.00 C ATOM 689 CZ3 TRP A 47 -0.768 -5.905 3.693 1.00 0.00 C ATOM 690 CH2 TRP A 47 -1.378 -6.855 2.855 1.00 0.00 C ATOM 0 H TRP A 47 4.315 -6.506 3.218 1.00 0.00 H new ATOM 0 HA TRP A 47 5.065 -3.697 2.959 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.752 -3.233 2.078 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.905 -3.896 0.937 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.220 -5.915 -0.390 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.117 -7.381 -0.577 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.856 -4.511 3.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.246 -7.907 0.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.222 -5.656 4.641 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.309 -7.318 3.148 1.00 0.00 H new ATOM 701 N THR A 48 3.332 -3.130 4.758 1.00 0.00 N ATOM 702 CA THR A 48 2.670 -2.753 5.993 1.00 0.00 C ATOM 703 C THR A 48 1.571 -1.774 5.596 1.00 0.00 C ATOM 704 O THR A 48 1.730 -1.058 4.605 1.00 0.00 O ATOM 705 CB THR A 48 3.700 -2.189 6.983 1.00 0.00 C ATOM 706 OG1 THR A 48 4.582 -1.267 6.355 1.00 0.00 O ATOM 707 CG2 THR A 48 4.535 -3.339 7.557 1.00 0.00 C ATOM 0 H THR A 48 3.619 -2.313 4.219 1.00 0.00 H new ATOM 0 HA THR A 48 2.215 -3.594 6.517 1.00 0.00 H new ATOM 0 HB THR A 48 3.153 -1.670 7.770 1.00 0.00 H new ATOM 0 HG1 THR A 48 5.223 -0.927 7.014 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.267 -2.942 8.260 1.00 0.00 H new ATOM 0 HG22 THR A 48 3.881 -4.042 8.073 1.00 0.00 H new ATOM 0 HG23 THR A 48 5.052 -3.853 6.747 1.00 0.00 H new ATOM 715 N VAL A 49 0.463 -1.754 6.328 1.00 0.00 N ATOM 716 CA VAL A 49 -0.675 -0.894 6.058 1.00 0.00 C ATOM 717 C VAL A 49 -1.150 -0.237 7.351 1.00 0.00 C ATOM 718 O VAL A 49 -0.995 -0.803 8.434 1.00 0.00 O ATOM 719 CB VAL A 49 -1.758 -1.704 5.312 1.00 0.00 C ATOM 720 CG1 VAL A 49 -2.238 -2.940 6.094 1.00 0.00 C ATOM 721 CG2 VAL A 49 -2.954 -0.829 4.901 1.00 0.00 C ATOM 0 H VAL A 49 0.332 -2.351 7.144 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.401 -0.071 5.398 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.272 -2.067 4.406 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.998 -3.464 5.515 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.395 -3.607 6.274 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.662 -2.625 7.048 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.690 -1.441 4.380 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -3.409 -0.393 5.791 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -2.612 -0.032 4.241 1.00 0.00 H new ATOM 731 N ASP A 50 -1.722 0.958 7.226 1.00 0.00 N ATOM 732 CA ASP A 50 -2.258 1.766 8.310 1.00 0.00 C ATOM 733 C ASP A 50 -3.687 2.132 7.944 1.00 0.00 C ATOM 734 O ASP A 50 -3.903 2.689 6.859 1.00 0.00 O ATOM 735 CB ASP A 50 -1.443 3.053 8.481 1.00 0.00 C ATOM 736 CG ASP A 50 -1.689 3.660 9.852 1.00 0.00 C ATOM 737 OD1 ASP A 50 -1.261 3.032 10.846 1.00 0.00 O ATOM 738 OD2 ASP A 50 -2.203 4.797 9.947 1.00 0.00 O ATOM 0 H ASP A 50 -1.828 1.409 6.317 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.215 1.206 9.244 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.382 2.838 8.357 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.716 3.769 7.706 1.00 0.00 H new ATOM 743 N VAL A 51 -4.650 1.773 8.789 1.00 0.00 N ATOM 744 CA VAL A 51 -6.058 2.073 8.572 1.00 0.00 C ATOM 745 C VAL A 51 -6.233 3.503 9.082 1.00 0.00 C ATOM 746 O VAL A 51 -6.275 3.721 10.297 1.00 0.00 O ATOM 747 CB VAL A 51 -6.951 1.029 9.276 1.00 0.00 C ATOM 748 CG1 VAL A 51 -8.440 1.315 9.040 1.00 0.00 C ATOM 749 CG2 VAL A 51 -6.643 -0.393 8.774 1.00 0.00 C ATOM 0 H VAL A 51 -4.470 1.260 9.652 1.00 0.00 H new ATOM 0 HA VAL A 51 -6.363 2.014 7.527 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.733 1.099 10.342 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -9.040 0.561 9.549 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -8.688 2.302 9.432 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -8.651 1.286 7.971 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -7.287 -1.107 9.287 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.824 -0.447 7.701 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -5.600 -0.633 8.978 1.00 0.00 H new ATOM 759 N ALA A 52 -6.317 4.480 8.177 1.00 0.00 N ATOM 760 CA ALA A 52 -6.455 5.889 8.509 1.00 0.00 C ATOM 761 C ALA A 52 -7.723 6.507 7.923 1.00 0.00 C ATOM 762 O ALA A 52 -8.378 5.928 7.057 1.00 0.00 O ATOM 763 CB ALA A 52 -5.206 6.623 8.000 1.00 0.00 C ATOM 0 H ALA A 52 -6.290 4.304 7.173 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.545 5.988 9.591 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.285 7.684 8.237 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -4.320 6.209 8.481 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.125 6.498 6.920 1.00 0.00 H new ATOM 769 N ASP A 53 -8.032 7.727 8.369 1.00 0.00 N ATOM 770 CA ASP A 53 -9.184 8.536 7.961 1.00 0.00 C ATOM 771 C ASP A 53 -10.476 7.722 8.007 1.00 0.00 C ATOM 772 O ASP A 53 -11.173 7.583 7.006 1.00 0.00 O ATOM 773 CB ASP A 53 -8.911 9.146 6.575 1.00 0.00 C ATOM 774 CG ASP A 53 -9.961 10.167 6.127 1.00 0.00 C ATOM 775 OD1 ASP A 53 -10.606 10.816 6.986 1.00 0.00 O ATOM 776 OD2 ASP A 53 -10.031 10.423 4.905 1.00 0.00 O ATOM 0 H ASP A 53 -7.454 8.203 9.062 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.324 9.355 8.666 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.933 9.627 6.587 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -8.862 8.343 5.839 1.00 0.00 H new ATOM 781 N GLN A 54 -10.787 7.146 9.175 1.00 0.00 N ATOM 782 CA GLN A 54 -11.969 6.305 9.406 1.00 0.00 C ATOM 783 C GLN A 54 -11.987 5.087 8.459 1.00 0.00 C ATOM 784 O GLN A 54 -13.028 4.455 8.302 1.00 0.00 O ATOM 785 CB GLN A 54 -13.278 7.114 9.293 1.00 0.00 C ATOM 786 CG GLN A 54 -13.399 8.328 10.224 1.00 0.00 C ATOM 787 CD GLN A 54 -14.636 9.138 9.837 1.00 0.00 C ATOM 788 OE1 GLN A 54 -15.733 8.933 10.358 1.00 0.00 O ATOM 789 NE2 GLN A 54 -14.496 10.035 8.873 1.00 0.00 N ATOM 0 H GLN A 54 -10.208 7.255 10.008 1.00 0.00 H new ATOM 0 HA GLN A 54 -11.902 5.933 10.428 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -13.382 7.458 8.264 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -14.115 6.444 9.491 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -13.474 8.000 11.261 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -12.506 8.948 10.150 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -13.580 10.193 8.452 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -15.304 10.568 8.551 1.00 0.00 H new ATOM 798 N GLY A 55 -10.854 4.730 7.848 1.00 0.00 N ATOM 799 CA GLY A 55 -10.703 3.624 6.916 1.00 0.00 C ATOM 800 C GLY A 55 -10.811 4.082 5.460 1.00 0.00 C ATOM 801 O GLY A 55 -10.832 3.235 4.571 1.00 0.00 O ATOM 0 H GLY A 55 -9.979 5.232 8.001 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -9.737 3.146 7.075 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -11.467 2.873 7.117 1.00 0.00 H new ATOM 805 N TYR A 56 -10.924 5.390 5.189 1.00 0.00 N ATOM 806 CA TYR A 56 -11.021 5.908 3.827 1.00 0.00 C ATOM 807 C TYR A 56 -9.631 6.024 3.201 1.00 0.00 C ATOM 808 O TYR A 56 -9.514 6.046 1.977 1.00 0.00 O ATOM 809 CB TYR A 56 -11.714 7.283 3.785 1.00 0.00 C ATOM 810 CG TYR A 56 -13.232 7.335 3.928 1.00 0.00 C ATOM 811 CD1 TYR A 56 -13.940 6.441 4.758 1.00 0.00 C ATOM 812 CD2 TYR A 56 -13.958 8.249 3.136 1.00 0.00 C ATOM 813 CE1 TYR A 56 -15.346 6.402 4.736 1.00 0.00 C ATOM 814 CE2 TYR A 56 -15.363 8.248 3.141 1.00 0.00 C ATOM 815 CZ TYR A 56 -16.064 7.309 3.927 1.00 0.00 C ATOM 816 OH TYR A 56 -17.424 7.287 3.900 1.00 0.00 O ATOM 0 H TYR A 56 -10.950 6.112 5.909 1.00 0.00 H new ATOM 0 HA TYR A 56 -11.625 5.202 3.257 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -11.285 7.896 4.578 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -11.453 7.757 2.839 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -13.397 5.780 5.417 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -13.427 8.958 2.518 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -15.876 5.678 5.338 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -15.906 8.965 2.544 1.00 0.00 H new ATOM 0 HH TYR A 56 -17.750 7.981 3.290 1.00 0.00 H new ATOM 826 N THR A 57 -8.570 6.102 4.008 1.00 0.00 N ATOM 827 CA THR A 57 -7.211 6.221 3.517 1.00 0.00 C ATOM 828 C THR A 57 -6.400 5.047 4.048 1.00 0.00 C ATOM 829 O THR A 57 -6.313 4.838 5.258 1.00 0.00 O ATOM 830 CB THR A 57 -6.618 7.574 3.942 1.00 0.00 C ATOM 831 OG1 THR A 57 -7.370 8.664 3.427 1.00 0.00 O ATOM 832 CG2 THR A 57 -5.198 7.723 3.398 1.00 0.00 C ATOM 0 H THR A 57 -8.639 6.084 5.025 1.00 0.00 H new ATOM 0 HA THR A 57 -7.190 6.190 2.428 1.00 0.00 H new ATOM 0 HB THR A 57 -6.634 7.591 5.032 1.00 0.00 H new ATOM 0 HG1 THR A 57 -6.965 9.507 3.719 1.00 0.00 H new ATOM 0 HG21 THR A 57 -4.789 8.685 3.706 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.572 6.921 3.790 1.00 0.00 H new ATOM 0 HG23 THR A 57 -5.218 7.669 2.310 1.00 0.00 H new ATOM 840 N LEU A 58 -5.816 4.262 3.144 1.00 0.00 N ATOM 841 CA LEU A 58 -4.987 3.126 3.498 1.00 0.00 C ATOM 842 C LEU A 58 -3.577 3.534 3.134 1.00 0.00 C ATOM 843 O LEU A 58 -3.259 3.733 1.960 1.00 0.00 O ATOM 844 CB LEU A 58 -5.457 1.840 2.801 1.00 0.00 C ATOM 845 CG LEU A 58 -6.788 1.318 3.383 1.00 0.00 C ATOM 846 CD1 LEU A 58 -7.193 0.026 2.675 1.00 0.00 C ATOM 847 CD2 LEU A 58 -6.679 1.064 4.890 1.00 0.00 C ATOM 0 H LEU A 58 -5.910 4.403 2.138 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.049 2.882 4.558 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.578 2.029 1.734 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.691 1.072 2.904 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.547 2.083 3.220 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.133 -0.337 3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.317 0.219 1.609 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -6.418 -0.726 2.819 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.634 0.697 5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.905 0.320 5.079 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.421 1.993 5.398 1.00 0.00 H new ATOM 859 N ASN A 59 -2.744 3.747 4.151 1.00 0.00 N ATOM 860 CA ASN A 59 -1.361 4.140 3.927 1.00 0.00 C ATOM 861 C ASN A 59 -0.576 2.842 3.871 1.00 0.00 C ATOM 862 O ASN A 59 -0.446 2.189 4.907 1.00 0.00 O ATOM 863 CB ASN A 59 -0.831 5.090 5.010 1.00 0.00 C ATOM 864 CG ASN A 59 -1.618 6.383 5.130 1.00 0.00 C ATOM 865 OD1 ASN A 59 -1.824 7.075 4.133 1.00 0.00 O ATOM 866 ND2 ASN A 59 -2.046 6.727 6.336 1.00 0.00 N ATOM 0 H ASN A 59 -3.004 3.654 5.133 1.00 0.00 H new ATOM 0 HA ASN A 59 -1.262 4.709 3.003 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.847 4.575 5.971 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.210 5.328 4.793 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -2.568 7.594 6.464 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.854 6.125 7.136 1.00 0.00 H new ATOM 873 N ILE A 60 -0.118 2.427 2.686 1.00 0.00 N ATOM 874 CA ILE A 60 0.624 1.186 2.492 1.00 0.00 C ATOM 875 C ILE A 60 2.098 1.520 2.217 1.00 0.00 C ATOM 876 O ILE A 60 2.416 2.447 1.464 1.00 0.00 O ATOM 877 CB ILE A 60 -0.052 0.299 1.410 1.00 0.00 C ATOM 878 CG1 ILE A 60 -1.603 0.372 1.430 1.00 0.00 C ATOM 879 CG2 ILE A 60 0.372 -1.159 1.649 1.00 0.00 C ATOM 880 CD1 ILE A 60 -2.325 -0.507 0.402 1.00 0.00 C ATOM 0 H ILE A 60 -0.257 2.955 1.824 1.00 0.00 H new ATOM 0 HA ILE A 60 0.605 0.580 3.397 1.00 0.00 H new ATOM 0 HB ILE A 60 0.272 0.671 0.438 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -1.948 0.093 2.425 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.901 1.408 1.268 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.092 -1.800 0.900 1.00 0.00 H new ATOM 0 HG22 ILE A 60 1.456 -1.239 1.574 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.052 -1.473 2.643 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.402 -0.378 0.505 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -2.019 -0.217 -0.603 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -2.067 -1.552 0.572 1.00 0.00 H new ATOM 892 N GLN A 61 3.027 0.763 2.798 1.00 0.00 N ATOM 893 CA GLN A 61 4.473 0.938 2.676 1.00 0.00 C ATOM 894 C GLN A 61 5.122 -0.400 2.335 1.00 0.00 C ATOM 895 O GLN A 61 4.709 -1.396 2.925 1.00 0.00 O ATOM 896 CB GLN A 61 5.014 1.405 4.043 1.00 0.00 C ATOM 897 CG GLN A 61 6.136 2.448 3.964 1.00 0.00 C ATOM 898 CD GLN A 61 5.624 3.878 4.059 1.00 0.00 C ATOM 899 OE1 GLN A 61 4.745 4.186 4.856 1.00 0.00 O ATOM 900 NE2 GLN A 61 6.123 4.791 3.255 1.00 0.00 N ATOM 0 H GLN A 61 2.780 -0.026 3.395 1.00 0.00 H new ATOM 0 HA GLN A 61 4.696 1.665 1.895 1.00 0.00 H new ATOM 0 HB2 GLN A 61 4.190 1.821 4.622 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.381 0.536 4.589 1.00 0.00 H new ATOM 0 HG2 GLN A 61 6.849 2.269 4.769 1.00 0.00 H new ATOM 0 HG3 GLN A 61 6.676 2.323 3.026 1.00 0.00 H new ATOM 0 HE21 GLN A 61 6.855 4.540 2.590 1.00 0.00 H new ATOM 0 HE22 GLN A 61 5.779 5.750 3.296 1.00 0.00 H new ATOM 909 N PHE A 62 6.076 -0.448 1.397 1.00 0.00 N ATOM 910 CA PHE A 62 6.774 -1.699 1.054 1.00 0.00 C ATOM 911 C PHE A 62 8.115 -1.735 1.796 1.00 0.00 C ATOM 912 O PHE A 62 8.684 -0.672 2.070 1.00 0.00 O ATOM 913 CB PHE A 62 7.055 -1.810 -0.452 1.00 0.00 C ATOM 914 CG PHE A 62 5.866 -2.215 -1.298 1.00 0.00 C ATOM 915 CD1 PHE A 62 5.446 -3.558 -1.357 1.00 0.00 C ATOM 916 CD2 PHE A 62 5.206 -1.253 -2.077 1.00 0.00 C ATOM 917 CE1 PHE A 62 4.366 -3.921 -2.184 1.00 0.00 C ATOM 918 CE2 PHE A 62 4.128 -1.610 -2.896 1.00 0.00 C ATOM 919 CZ PHE A 62 3.701 -2.945 -2.946 1.00 0.00 C ATOM 0 H PHE A 62 6.384 0.363 0.861 1.00 0.00 H new ATOM 0 HA PHE A 62 6.131 -2.529 1.345 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.425 -0.849 -0.809 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.854 -2.536 -0.604 1.00 0.00 H new ATOM 0 HD1 PHE A 62 5.952 -4.309 -0.768 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.533 -0.224 -2.045 1.00 0.00 H new ATOM 0 HE1 PHE A 62 4.048 -4.952 -2.233 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.626 -0.859 -3.488 1.00 0.00 H new ATOM 0 HZ PHE A 62 2.863 -3.222 -3.569 1.00 0.00 H new ATOM 929 N ALA A 63 8.655 -2.928 2.065 1.00 0.00 N ATOM 930 CA ALA A 63 9.939 -3.103 2.751 1.00 0.00 C ATOM 931 C ALA A 63 11.086 -3.423 1.780 1.00 0.00 C ATOM 932 O ALA A 63 12.249 -3.212 2.123 1.00 0.00 O ATOM 933 CB ALA A 63 9.823 -4.223 3.786 1.00 0.00 C ATOM 0 H ALA A 63 8.208 -3.809 1.810 1.00 0.00 H new ATOM 0 HA ALA A 63 10.175 -2.157 3.238 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.779 -4.350 4.294 1.00 0.00 H new ATOM 0 HB2 ALA A 63 9.056 -3.965 4.516 1.00 0.00 H new ATOM 0 HB3 ALA A 63 9.551 -5.153 3.287 1.00 0.00 H new ATOM 939 N GLY A 64 10.774 -3.883 0.565 1.00 0.00 N ATOM 940 CA GLY A 64 11.748 -4.246 -0.457 1.00 0.00 C ATOM 941 C GLY A 64 12.077 -5.740 -0.373 1.00 0.00 C ATOM 942 O GLY A 64 11.914 -6.372 0.673 1.00 0.00 O ATOM 0 H GLY A 64 9.809 -4.015 0.261 1.00 0.00 H new ATOM 0 HA2 GLY A 64 11.354 -4.009 -1.445 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.657 -3.659 -0.327 1.00 0.00 H new