USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 464 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 HIS : no HD1:sc= -0.464 K(o=-1.2,f=-2) USER MOD Set 1.2: A 21 SER OG : rot 30:sc= -0.736 USER MOD Set 2.1: A 11 SER OG : rot 121:sc= -4.49! USER MOD Set 2.2: A 12 SER OG : rot 180:sc= -0.554 USER MOD Single : A 3 THR OG1 : rot 29:sc= 0.443 USER MOD Single : A 5 GLN : amide:sc= -0.906! X(o=-0.91!,f=-0.78) USER MOD Single : A 6 HIS : no HE2:sc= -1.02 K(o=-1,f=-3.4) USER MOD Single : A 8 TYR OH : rot 47:sc= -5.27! USER MOD Single : A 14 TYR OH : rot 180:sc= -0.275 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.881 K(o=-0.88,f=-4.3!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.0555 F(o=-1.1,f=0.055) USER MOD Single : A 22 LYS NZ :NH3+ -177:sc= -1.84 (180deg=-2.04) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -3.78! K(o=-3.8!,f=-4.4) USER MOD Single : A 25 SER OG : rot -101:sc= 2.09 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= -2.65! C(o=-3.2!,f=-2.7!) USER MOD Single : A 31 ASN : amide:sc= -0.0604 K(o=-0.06,f=-1.6!) USER MOD Single : A 32 ASN : amide:sc= -6.17! C(o=-6.2!,f=-7.8!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -4.13! C(o=-4.1!,f=-7!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -1.22 USER MOD Single : A 41 GLN : amide:sc= -4.1! C(o=-4.1!,f=-8.5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 48:sc= 0.187 USER MOD Single : A 54 ASN : amide:sc= -0.766 X(o=-0.77,f=-0.36) USER MOD Single : A 56 THR OG1 : rot 11:sc= 0.88 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 180:sc= -0.525 USER MOD Single : A 62 TYR OH : rot 180:sc= -0.389 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -2.57 K(o=-2.6,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 10.747 3.698 -5.321 1.00 0.00 N ATOM 25 CA THR A 3 9.728 3.625 -6.355 1.00 0.00 C ATOM 26 C THR A 3 8.348 3.410 -5.730 1.00 0.00 C ATOM 27 O THR A 3 8.056 2.330 -5.218 1.00 0.00 O ATOM 28 CB THR A 3 10.129 2.522 -7.336 1.00 0.00 C ATOM 29 OG1 THR A 3 11.456 2.868 -7.725 1.00 0.00 O ATOM 30 CG2 THR A 3 9.332 2.581 -8.641 1.00 0.00 C ATOM 0 HA THR A 3 9.657 4.562 -6.908 1.00 0.00 H new ATOM 0 HB THR A 3 9.985 1.549 -6.866 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.892 3.360 -6.998 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.656 1.777 -9.302 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.270 2.467 -8.424 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.502 3.541 -9.128 1.00 0.00 H new ATOM 38 N TRP A 4 7.537 4.456 -5.792 1.00 0.00 N ATOM 39 CA TRP A 4 6.195 4.395 -5.238 1.00 0.00 C ATOM 40 C TRP A 4 5.209 4.262 -6.401 1.00 0.00 C ATOM 41 O TRP A 4 5.357 4.929 -7.424 1.00 0.00 O ATOM 42 CB TRP A 4 5.912 5.609 -4.351 1.00 0.00 C ATOM 43 CG TRP A 4 4.672 5.459 -3.467 1.00 0.00 C ATOM 44 CD1 TRP A 4 4.292 4.390 -2.754 1.00 0.00 C ATOM 45 CD2 TRP A 4 3.659 6.459 -3.230 1.00 0.00 C ATOM 46 NE1 TRP A 4 3.113 4.627 -2.077 1.00 0.00 N ATOM 47 CE2 TRP A 4 2.716 5.926 -2.376 1.00 0.00 C ATOM 48 CE3 TRP A 4 3.544 7.772 -3.721 1.00 0.00 C ATOM 49 CZ2 TRP A 4 1.590 6.634 -1.938 1.00 0.00 C ATOM 50 CZ3 TRP A 4 2.414 8.466 -3.274 1.00 0.00 C ATOM 51 CH2 TRP A 4 1.455 7.943 -2.415 1.00 0.00 C ATOM 0 H TRP A 4 7.783 5.350 -6.217 1.00 0.00 H new ATOM 0 HA TRP A 4 6.086 3.527 -4.587 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.779 5.792 -3.716 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.790 6.488 -4.984 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.840 3.460 -2.714 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.623 3.970 -1.469 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.270 8.210 -4.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.865 6.194 -1.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.278 9.480 -3.621 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.609 8.544 -2.117 1.00 0.00 H new ATOM 62 N GLN A 5 4.225 3.397 -6.204 1.00 0.00 N ATOM 63 CA GLN A 5 3.215 3.168 -7.224 1.00 0.00 C ATOM 64 C GLN A 5 1.854 2.913 -6.575 1.00 0.00 C ATOM 65 O GLN A 5 1.485 1.766 -6.326 1.00 0.00 O ATOM 66 CB GLN A 5 3.613 2.007 -8.138 1.00 0.00 C ATOM 67 CG GLN A 5 4.022 2.514 -9.522 1.00 0.00 C ATOM 68 CD GLN A 5 3.127 3.673 -9.968 1.00 0.00 C ATOM 69 OE1 GLN A 5 1.984 3.496 -10.355 1.00 0.00 O ATOM 70 NE2 GLN A 5 3.710 4.866 -9.892 1.00 0.00 N ATOM 0 H GLN A 5 4.105 2.846 -5.354 1.00 0.00 H new ATOM 0 HA GLN A 5 3.139 4.064 -7.841 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.439 1.454 -7.691 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.779 1.312 -8.233 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.062 2.840 -9.501 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.957 1.701 -10.245 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.671 4.944 -9.559 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.196 5.703 -10.167 1.00 0.00 H new ATOM 79 N HIS A 6 1.143 4.002 -6.318 1.00 0.00 N ATOM 80 CA HIS A 6 -0.170 3.911 -5.703 1.00 0.00 C ATOM 81 C HIS A 6 -1.251 4.096 -6.769 1.00 0.00 C ATOM 82 O HIS A 6 -1.157 4.995 -7.604 1.00 0.00 O ATOM 83 CB HIS A 6 -0.299 4.907 -4.548 1.00 0.00 C ATOM 84 CG HIS A 6 -1.417 5.906 -4.721 1.00 0.00 C ATOM 85 ND1 HIS A 6 -2.625 5.803 -4.053 1.00 0.00 N ATOM 86 CD2 HIS A 6 -1.498 7.028 -5.493 1.00 0.00 C ATOM 87 CE1 HIS A 6 -3.390 6.823 -4.414 1.00 0.00 C ATOM 88 NE2 HIS A 6 -2.691 7.580 -5.307 1.00 0.00 N ATOM 0 H HIS A 6 1.452 4.952 -6.525 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.304 2.920 -5.269 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.459 4.355 -3.622 1.00 0.00 H new ATOM 0 HB3 HIS A 6 0.642 5.446 -4.439 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.882 5.067 -3.395 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -0.723 7.403 -6.145 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.392 7.020 -4.062 1.00 0.00 H new ATOM 96 N GLY A 7 -2.253 3.231 -6.707 1.00 0.00 N ATOM 97 CA GLY A 7 -3.350 3.288 -7.657 1.00 0.00 C ATOM 98 C GLY A 7 -4.678 2.939 -6.983 1.00 0.00 C ATOM 99 O GLY A 7 -4.781 2.823 -5.764 1.00 0.00 O ATOM 0 H GLY A 7 -2.328 2.487 -6.013 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.409 4.287 -8.090 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.162 2.596 -8.477 1.00 0.00 H new ATOM 103 N TYR A 8 -5.708 2.772 -7.816 1.00 0.00 N ATOM 104 CA TYR A 8 -7.033 2.440 -7.334 1.00 0.00 C ATOM 105 C TYR A 8 -7.829 1.760 -8.440 1.00 0.00 C ATOM 106 O TYR A 8 -8.194 2.428 -9.406 1.00 0.00 O ATOM 107 CB TYR A 8 -7.736 3.710 -6.865 1.00 0.00 C ATOM 108 CG TYR A 8 -8.549 3.520 -5.607 1.00 0.00 C ATOM 109 CD1 TYR A 8 -9.349 2.382 -5.456 1.00 0.00 C ATOM 110 CD2 TYR A 8 -8.502 4.482 -4.591 1.00 0.00 C ATOM 111 CE1 TYR A 8 -10.104 2.206 -4.290 1.00 0.00 C ATOM 112 CE2 TYR A 8 -9.256 4.306 -3.425 1.00 0.00 C ATOM 113 CZ TYR A 8 -10.057 3.168 -3.274 1.00 0.00 C ATOM 114 OH TYR A 8 -10.792 2.997 -2.138 1.00 0.00 O ATOM 0 H TYR A 8 -5.640 2.864 -8.830 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.956 1.751 -6.493 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.990 4.486 -6.692 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.390 4.068 -7.660 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.384 1.639 -6.239 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.884 5.360 -4.707 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.723 1.328 -4.174 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.220 5.048 -2.642 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.671 2.083 -1.805 1.00 0.00 H new ATOM 124 N GLY A 9 -8.081 0.469 -8.282 1.00 0.00 N ATOM 125 CA GLY A 9 -8.833 -0.274 -9.279 1.00 0.00 C ATOM 126 C GLY A 9 -10.338 -0.079 -9.088 1.00 0.00 C ATOM 127 O GLY A 9 -11.103 -1.041 -9.130 1.00 0.00 O ATOM 0 H GLY A 9 -7.778 -0.082 -7.479 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.544 0.055 -10.277 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.588 -1.334 -9.209 1.00 0.00 H new ATOM 131 N VAL A 10 -10.719 1.174 -8.883 1.00 0.00 N ATOM 132 CA VAL A 10 -12.119 1.508 -8.685 1.00 0.00 C ATOM 133 C VAL A 10 -12.848 0.300 -8.093 1.00 0.00 C ATOM 134 O VAL A 10 -13.641 -0.347 -8.775 1.00 0.00 O ATOM 135 CB VAL A 10 -12.733 1.990 -10.001 1.00 0.00 C ATOM 136 CG1 VAL A 10 -12.150 1.225 -11.191 1.00 0.00 C ATOM 137 CG2 VAL A 10 -14.258 1.876 -9.969 1.00 0.00 C ATOM 0 H VAL A 10 -10.082 1.970 -8.850 1.00 0.00 H new ATOM 0 HA VAL A 10 -12.219 2.329 -7.975 1.00 0.00 H new ATOM 0 HB VAL A 10 -12.479 3.043 -10.123 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.603 1.587 -12.114 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.072 1.381 -11.231 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.359 0.161 -11.077 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -14.669 2.225 -10.916 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -14.542 0.835 -9.812 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -14.651 2.486 -9.156 1.00 0.00 H new ATOM 147 N SER A 11 -12.553 0.032 -6.829 1.00 0.00 N ATOM 148 CA SER A 11 -13.171 -1.086 -6.137 1.00 0.00 C ATOM 149 C SER A 11 -12.274 -1.551 -4.988 1.00 0.00 C ATOM 150 O SER A 11 -12.764 -1.903 -3.917 1.00 0.00 O ATOM 151 CB SER A 11 -13.444 -2.245 -7.099 1.00 0.00 C ATOM 152 OG SER A 11 -13.212 -3.511 -6.488 1.00 0.00 O ATOM 0 H SER A 11 -11.894 0.570 -6.266 1.00 0.00 H new ATOM 0 HA SER A 11 -14.126 -0.752 -5.732 1.00 0.00 H new ATOM 0 HB2 SER A 11 -14.476 -2.193 -7.445 1.00 0.00 H new ATOM 0 HB3 SER A 11 -12.807 -2.144 -7.978 1.00 0.00 H new ATOM 0 HG SER A 11 -14.036 -4.041 -6.510 1.00 0.00 H new ATOM 158 N SER A 12 -10.975 -1.536 -5.251 1.00 0.00 N ATOM 159 CA SER A 12 -10.005 -1.951 -4.252 1.00 0.00 C ATOM 160 C SER A 12 -8.839 -0.962 -4.212 1.00 0.00 C ATOM 161 O SER A 12 -8.737 -0.082 -5.065 1.00 0.00 O ATOM 162 CB SER A 12 -9.493 -3.364 -4.535 1.00 0.00 C ATOM 163 OG SER A 12 -9.886 -3.826 -5.825 1.00 0.00 O ATOM 0 H SER A 12 -10.572 -1.243 -6.141 1.00 0.00 H new ATOM 0 HA SER A 12 -10.498 -1.961 -3.280 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.406 -3.377 -4.461 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.873 -4.046 -3.774 1.00 0.00 H new ATOM 0 HG SER A 12 -9.538 -4.731 -5.968 1.00 0.00 H new ATOM 169 N ALA A 13 -7.988 -1.139 -3.211 1.00 0.00 N ATOM 170 CA ALA A 13 -6.833 -0.273 -3.049 1.00 0.00 C ATOM 171 C ALA A 13 -5.566 -1.127 -2.980 1.00 0.00 C ATOM 172 O ALA A 13 -5.511 -2.163 -2.321 1.00 0.00 O ATOM 173 CB ALA A 13 -7.018 0.597 -1.804 1.00 0.00 C ATOM 0 H ALA A 13 -8.076 -1.869 -2.505 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.733 0.397 -3.903 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.151 1.247 -1.682 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.915 1.206 -1.916 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.119 -0.041 -0.926 1.00 0.00 H new ATOM 179 N TYR A 14 -4.533 -0.662 -3.687 1.00 0.00 N ATOM 180 CA TYR A 14 -3.262 -1.357 -3.727 1.00 0.00 C ATOM 181 C TYR A 14 -2.121 -0.351 -3.649 1.00 0.00 C ATOM 182 O TYR A 14 -2.272 0.758 -4.159 1.00 0.00 O ATOM 183 CB TYR A 14 -3.173 -2.178 -5.010 1.00 0.00 C ATOM 184 CG TYR A 14 -2.847 -1.353 -6.232 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.564 -0.816 -6.392 1.00 0.00 C ATOM 186 CD2 TYR A 14 -3.827 -1.126 -7.205 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.261 -0.051 -7.525 1.00 0.00 C ATOM 188 CE2 TYR A 14 -3.525 -0.362 -8.339 1.00 0.00 C ATOM 189 CZ TYR A 14 -2.242 0.175 -8.499 1.00 0.00 C ATOM 190 OH TYR A 14 -1.947 0.920 -9.603 1.00 0.00 O ATOM 0 H TYR A 14 -4.561 0.196 -4.238 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.184 -2.031 -2.874 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.411 -2.948 -4.887 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.121 -2.691 -5.170 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.808 -0.992 -5.641 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.817 -1.540 -7.081 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.272 0.364 -7.648 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.281 -0.187 -9.090 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.738 0.979 -10.179 1.00 0.00 H new ATOM 200 N SER A 15 -1.022 -0.748 -3.026 1.00 0.00 N ATOM 201 CA SER A 15 0.125 0.134 -2.897 1.00 0.00 C ATOM 202 C SER A 15 1.421 -0.676 -2.973 1.00 0.00 C ATOM 203 O SER A 15 1.658 -1.553 -2.144 1.00 0.00 O ATOM 204 CB SER A 15 0.068 0.923 -1.587 1.00 0.00 C ATOM 205 OG SER A 15 0.468 2.279 -1.762 1.00 0.00 O ATOM 0 H SER A 15 -0.901 -1.669 -2.605 1.00 0.00 H new ATOM 0 HA SER A 15 0.102 0.847 -3.721 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.947 0.893 -1.190 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.714 0.447 -0.849 1.00 0.00 H new ATOM 0 HG SER A 15 0.416 2.749 -0.903 1.00 0.00 H new ATOM 211 N ASN A 16 2.225 -0.353 -3.975 1.00 0.00 N ATOM 212 CA ASN A 16 3.490 -1.041 -4.170 1.00 0.00 C ATOM 213 C ASN A 16 4.636 -0.032 -4.060 1.00 0.00 C ATOM 214 O ASN A 16 4.709 0.954 -4.789 1.00 0.00 O ATOM 215 CB ASN A 16 3.559 -1.685 -5.556 1.00 0.00 C ATOM 216 CG ASN A 16 2.238 -2.373 -5.907 1.00 0.00 C ATOM 217 OD1 ASN A 16 1.462 -2.760 -5.049 1.00 0.00 O ATOM 218 ND2 ASN A 16 2.026 -2.502 -7.214 1.00 0.00 N ATOM 0 H ASN A 16 2.025 0.376 -4.660 1.00 0.00 H new ATOM 0 HA ASN A 16 3.574 -1.816 -3.408 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.787 -0.925 -6.303 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.370 -2.412 -5.583 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.172 -2.947 -7.551 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.717 -2.156 -7.879 1.00 0.00 H new ATOM 225 N TYR A 17 5.541 -0.307 -3.118 1.00 0.00 N ATOM 226 CA TYR A 17 6.685 0.551 -2.887 1.00 0.00 C ATOM 227 C TYR A 17 7.952 -0.289 -2.807 1.00 0.00 C ATOM 228 O TYR A 17 7.994 -1.228 -2.013 1.00 0.00 O ATOM 229 CB TYR A 17 6.476 1.338 -1.596 1.00 0.00 C ATOM 230 CG TYR A 17 7.032 2.741 -1.649 1.00 0.00 C ATOM 231 CD1 TYR A 17 8.196 3.005 -2.380 1.00 0.00 C ATOM 232 CD2 TYR A 17 6.383 3.777 -0.968 1.00 0.00 C ATOM 233 CE1 TYR A 17 8.712 4.306 -2.430 1.00 0.00 C ATOM 234 CE2 TYR A 17 6.898 5.078 -1.017 1.00 0.00 C ATOM 235 CZ TYR A 17 8.062 5.343 -1.748 1.00 0.00 C ATOM 236 OH TYR A 17 8.564 6.610 -1.797 1.00 0.00 O ATOM 0 H TYR A 17 5.495 -1.122 -2.506 1.00 0.00 H new ATOM 0 HA TYR A 17 6.791 1.254 -3.713 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.409 1.387 -1.378 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.945 0.801 -0.772 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.696 2.205 -2.906 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.485 3.573 -0.404 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.610 4.510 -2.994 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.397 5.877 -0.491 1.00 0.00 H new ATOM 0 HH TYR A 17 7.993 7.209 -1.272 1.00 0.00 H new ATOM 246 N HIS A 18 8.945 0.056 -3.614 1.00 0.00 N ATOM 247 CA HIS A 18 10.197 -0.680 -3.617 1.00 0.00 C ATOM 248 C HIS A 18 11.252 0.098 -2.827 1.00 0.00 C ATOM 249 O HIS A 18 11.187 1.323 -2.738 1.00 0.00 O ATOM 250 CB HIS A 18 10.640 -0.994 -5.048 1.00 0.00 C ATOM 251 CG HIS A 18 11.926 -1.780 -5.134 1.00 0.00 C ATOM 252 ND1 HIS A 18 12.153 -3.125 -5.087 1.00 0.00 N flip ATOM 253 CD2 HIS A 18 13.163 -1.180 -5.286 1.00 0.00 C flip ATOM 254 CE1 HIS A 18 13.459 -3.334 -5.206 1.00 0.00 C flip ATOM 255 NE2 HIS A 18 14.087 -2.129 -5.329 1.00 0.00 N flip ATOM 0 H HIS A 18 8.907 0.836 -4.270 1.00 0.00 H new ATOM 0 HA HIS A 18 10.059 -1.641 -3.122 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.850 -1.554 -5.547 1.00 0.00 H new ATOM 0 HB3 HIS A 18 10.761 -0.058 -5.594 1.00 0.00 H new ATOM 0 HD1 HIS A 18 11.441 -3.847 -4.979 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.345 -0.118 -5.358 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.944 -4.299 -5.205 1.00 0.00 H new ATOM 263 N HIS A 19 12.198 -0.646 -2.274 1.00 0.00 N ATOM 264 CA HIS A 19 13.265 -0.041 -1.494 1.00 0.00 C ATOM 265 C HIS A 19 14.425 -1.030 -1.358 1.00 0.00 C ATOM 266 O HIS A 19 14.220 -2.187 -0.994 1.00 0.00 O ATOM 267 CB HIS A 19 12.740 0.447 -0.143 1.00 0.00 C ATOM 268 CG HIS A 19 13.213 1.830 0.237 1.00 0.00 C ATOM 269 ND1 HIS A 19 14.483 2.080 0.726 1.00 0.00 N ATOM 270 CD2 HIS A 19 12.574 3.034 0.192 1.00 0.00 C ATOM 271 CE1 HIS A 19 14.592 3.379 0.963 1.00 0.00 C ATOM 272 NE2 HIS A 19 13.408 3.968 0.632 1.00 0.00 N ATOM 0 H HIS A 19 12.248 -1.662 -2.350 1.00 0.00 H new ATOM 0 HA HIS A 19 13.644 0.841 -2.011 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.650 0.440 -0.164 1.00 0.00 H new ATOM 0 HB3 HIS A 19 13.048 -0.256 0.631 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.561 3.199 -0.145 1.00 0.00 H new ATOM 0 HE1 HIS A 19 15.465 3.883 1.350 1.00 0.00 H new ATOM 0 HE2 HIS A 19 13.198 4.963 0.710 1.00 0.00 H new ATOM 280 N GLY A 20 15.618 -0.538 -1.657 1.00 0.00 N ATOM 281 CA GLY A 20 16.811 -1.363 -1.573 1.00 0.00 C ATOM 282 C GLY A 20 17.911 -0.657 -0.779 1.00 0.00 C ATOM 283 O GLY A 20 19.089 -0.756 -1.121 1.00 0.00 O ATOM 0 H GLY A 20 15.784 0.422 -1.958 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.568 -2.313 -1.098 1.00 0.00 H new ATOM 0 HA3 GLY A 20 17.171 -1.591 -2.576 1.00 0.00 H new ATOM 287 N SER A 21 17.489 0.040 0.266 1.00 0.00 N ATOM 288 CA SER A 21 18.424 0.763 1.111 1.00 0.00 C ATOM 289 C SER A 21 18.162 0.435 2.582 1.00 0.00 C ATOM 290 O SER A 21 19.084 0.087 3.318 1.00 0.00 O ATOM 291 CB SER A 21 18.325 2.272 0.877 1.00 0.00 C ATOM 292 OG SER A 21 17.108 2.633 0.229 1.00 0.00 O ATOM 0 H SER A 21 16.512 0.119 0.547 1.00 0.00 H new ATOM 0 HA SER A 21 19.434 0.448 0.850 1.00 0.00 H new ATOM 0 HB2 SER A 21 18.395 2.792 1.832 1.00 0.00 H new ATOM 0 HB3 SER A 21 19.170 2.601 0.272 1.00 0.00 H new ATOM 0 HG SER A 21 16.405 1.997 0.476 1.00 0.00 H new ATOM 298 N LYS A 22 16.900 0.558 2.966 1.00 0.00 N ATOM 299 CA LYS A 22 16.504 0.279 4.336 1.00 0.00 C ATOM 300 C LYS A 22 15.103 -0.335 4.343 1.00 0.00 C ATOM 301 O LYS A 22 14.384 -0.261 3.348 1.00 0.00 O ATOM 302 CB LYS A 22 16.629 1.538 5.197 1.00 0.00 C ATOM 303 CG LYS A 22 15.357 2.385 5.115 1.00 0.00 C ATOM 304 CD LYS A 22 15.420 3.563 6.091 1.00 0.00 C ATOM 305 CE LYS A 22 16.013 4.802 5.417 1.00 0.00 C ATOM 306 NZ LYS A 22 17.171 4.429 4.574 1.00 0.00 N ATOM 0 H LYS A 22 16.138 0.847 2.352 1.00 0.00 H new ATOM 0 HA LYS A 22 17.175 -0.454 4.785 1.00 0.00 H new ATOM 0 HB2 LYS A 22 16.817 1.257 6.233 1.00 0.00 H new ATOM 0 HB3 LYS A 22 17.484 2.127 4.865 1.00 0.00 H new ATOM 0 HG2 LYS A 22 15.228 2.757 4.098 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.488 1.766 5.341 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.419 3.789 6.459 1.00 0.00 H new ATOM 0 HD3 LYS A 22 16.024 3.291 6.956 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.253 5.290 4.806 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.324 5.522 6.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.593 5.287 4.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.880 3.938 5.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.855 3.799 3.809 1.00 0.00 H new ATOM 319 N THR A 23 14.757 -0.927 5.477 1.00 0.00 N ATOM 320 CA THR A 23 13.454 -1.553 5.626 1.00 0.00 C ATOM 321 C THR A 23 12.348 -0.596 5.180 1.00 0.00 C ATOM 322 O THR A 23 12.512 0.622 5.243 1.00 0.00 O ATOM 323 CB THR A 23 13.313 -2.009 7.080 1.00 0.00 C ATOM 324 OG1 THR A 23 14.353 -2.969 7.245 1.00 0.00 O ATOM 325 CG2 THR A 23 12.029 -2.806 7.322 1.00 0.00 C ATOM 0 H THR A 23 15.356 -0.986 6.301 1.00 0.00 H new ATOM 0 HA THR A 23 13.360 -2.429 4.984 1.00 0.00 H new ATOM 0 HB THR A 23 13.329 -1.139 7.736 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.336 -3.316 8.161 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.978 -3.105 8.369 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.165 -2.187 7.079 1.00 0.00 H new ATOM 0 HG23 THR A 23 12.028 -3.694 6.690 1.00 0.00 H new ATOM 333 N HIS A 24 11.244 -1.182 4.739 1.00 0.00 N ATOM 334 CA HIS A 24 10.111 -0.396 4.281 1.00 0.00 C ATOM 335 C HIS A 24 8.821 -1.197 4.473 1.00 0.00 C ATOM 336 O HIS A 24 8.846 -2.426 4.491 1.00 0.00 O ATOM 337 CB HIS A 24 10.315 0.062 2.836 1.00 0.00 C ATOM 338 CG HIS A 24 10.526 -1.068 1.857 1.00 0.00 C ATOM 339 ND1 HIS A 24 11.615 -1.921 1.920 1.00 0.00 N ATOM 340 CD2 HIS A 24 9.777 -1.477 0.793 1.00 0.00 C ATOM 341 CE1 HIS A 24 11.515 -2.799 0.932 1.00 0.00 C ATOM 342 NE2 HIS A 24 10.376 -2.522 0.235 1.00 0.00 N ATOM 0 H HIS A 24 11.110 -2.192 4.689 1.00 0.00 H new ATOM 0 HA HIS A 24 10.028 0.511 4.879 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.447 0.642 2.524 1.00 0.00 H new ATOM 0 HB3 HIS A 24 11.176 0.730 2.795 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.853 -1.027 0.461 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.213 -3.594 0.717 1.00 0.00 H new ATOM 0 HE2 HIS A 24 10.040 -3.034 -0.581 1.00 0.00 H new ATOM 351 N SER A 25 7.724 -0.466 4.610 1.00 0.00 N ATOM 352 CA SER A 25 6.427 -1.092 4.800 1.00 0.00 C ATOM 353 C SER A 25 5.334 -0.239 4.153 1.00 0.00 C ATOM 354 O SER A 25 5.298 0.976 4.341 1.00 0.00 O ATOM 355 CB SER A 25 6.127 -1.300 6.286 1.00 0.00 C ATOM 356 OG SER A 25 6.505 -0.172 7.070 1.00 0.00 O ATOM 0 H SER A 25 7.707 0.554 4.593 1.00 0.00 H new ATOM 0 HA SER A 25 6.447 -2.071 4.321 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.062 -1.492 6.417 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.657 -2.183 6.643 1.00 0.00 H new ATOM 0 HG SER A 25 7.358 -0.355 7.516 1.00 0.00 H new ATOM 362 N ALA A 26 4.471 -0.909 3.404 1.00 0.00 N ATOM 363 CA ALA A 26 3.380 -0.227 2.727 1.00 0.00 C ATOM 364 C ALA A 26 2.057 -0.601 3.398 1.00 0.00 C ATOM 365 O ALA A 26 1.663 -1.767 3.396 1.00 0.00 O ATOM 366 CB ALA A 26 3.401 -0.582 1.239 1.00 0.00 C ATOM 0 H ALA A 26 4.505 -1.917 3.251 1.00 0.00 H new ATOM 0 HA ALA A 26 3.495 0.854 2.805 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.583 -0.071 0.731 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.350 -0.269 0.804 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.285 -1.659 1.120 1.00 0.00 H new ATOM 372 N THR A 27 1.406 0.409 3.955 1.00 0.00 N ATOM 373 CA THR A 27 0.135 0.201 4.628 1.00 0.00 C ATOM 374 C THR A 27 -0.998 0.866 3.844 1.00 0.00 C ATOM 375 O THR A 27 -0.860 1.999 3.386 1.00 0.00 O ATOM 376 CB THR A 27 0.268 0.719 6.061 1.00 0.00 C ATOM 377 OG1 THR A 27 1.541 0.240 6.487 1.00 0.00 O ATOM 378 CG2 THR A 27 -0.721 0.052 7.019 1.00 0.00 C ATOM 0 H THR A 27 1.735 1.375 3.954 1.00 0.00 H new ATOM 0 HA THR A 27 -0.120 -0.858 4.673 1.00 0.00 H new ATOM 0 HB THR A 27 0.113 1.798 6.072 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.709 0.532 7.407 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.584 0.456 8.022 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.740 0.248 6.685 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.544 -1.024 7.033 1.00 0.00 H new ATOM 386 N VAL A 28 -2.095 0.133 3.715 1.00 0.00 N ATOM 387 CA VAL A 28 -3.251 0.637 2.995 1.00 0.00 C ATOM 388 C VAL A 28 -4.526 0.238 3.742 1.00 0.00 C ATOM 389 O VAL A 28 -4.746 -0.941 4.014 1.00 0.00 O ATOM 390 CB VAL A 28 -3.225 0.139 1.549 1.00 0.00 C ATOM 391 CG1 VAL A 28 -3.195 -1.390 1.496 1.00 0.00 C ATOM 392 CG2 VAL A 28 -4.412 0.691 0.757 1.00 0.00 C ATOM 0 H VAL A 28 -2.207 -0.806 4.097 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.228 1.726 2.950 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.311 0.509 1.084 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.177 -1.718 0.457 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.304 -1.754 2.007 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.083 -1.789 1.987 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.369 0.321 -0.268 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.343 0.365 1.222 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.371 1.780 0.752 1.00 0.00 H new ATOM 402 N VAL A 29 -5.331 1.244 4.052 1.00 0.00 N ATOM 403 CA VAL A 29 -6.578 1.013 4.762 1.00 0.00 C ATOM 404 C VAL A 29 -7.754 1.317 3.832 1.00 0.00 C ATOM 405 O VAL A 29 -7.736 2.312 3.109 1.00 0.00 O ATOM 406 CB VAL A 29 -6.606 1.837 6.051 1.00 0.00 C ATOM 407 CG1 VAL A 29 -7.908 1.606 6.821 1.00 0.00 C ATOM 408 CG2 VAL A 29 -5.389 1.528 6.926 1.00 0.00 C ATOM 0 H VAL A 29 -5.144 2.221 3.825 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.661 -0.033 5.058 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.562 2.891 5.776 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.902 2.203 7.733 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.755 1.899 6.200 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.996 0.551 7.079 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.433 2.127 7.836 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.388 0.470 7.188 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.477 1.767 6.379 1.00 0.00 H new ATOM 418 N ASN A 30 -8.747 0.442 3.881 1.00 0.00 N ATOM 419 CA ASN A 30 -9.929 0.605 3.051 1.00 0.00 C ATOM 420 C ASN A 30 -11.047 1.238 3.883 1.00 0.00 C ATOM 421 O ASN A 30 -11.651 0.574 4.724 1.00 0.00 O ATOM 422 CB ASN A 30 -10.430 -0.745 2.535 1.00 0.00 C ATOM 423 CG ASN A 30 -11.387 -0.561 1.355 1.00 0.00 C ATOM 424 OD1 ASN A 30 -12.127 -1.632 1.086 1.00 0.00 O flip ATOM 425 ND2 ASN A 30 -11.448 0.486 0.730 1.00 0.00 N flip ATOM 0 H ASN A 30 -8.758 -0.382 4.482 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.662 1.238 2.205 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.583 -1.358 2.228 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.936 -1.280 3.338 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.850 1.271 0.990 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.097 0.576 -0.052 1.00 0.00 H new ATOM 432 N ASN A 31 -11.289 2.513 3.618 1.00 0.00 N ATOM 433 CA ASN A 31 -12.323 3.242 4.332 1.00 0.00 C ATOM 434 C ASN A 31 -13.641 3.135 3.561 1.00 0.00 C ATOM 435 O ASN A 31 -14.021 4.060 2.844 1.00 0.00 O ATOM 436 CB ASN A 31 -11.967 4.725 4.455 1.00 0.00 C ATOM 437 CG ASN A 31 -12.701 5.370 5.632 1.00 0.00 C ATOM 438 OD1 ASN A 31 -13.441 4.730 6.361 1.00 0.00 O ATOM 439 ND2 ASN A 31 -12.456 6.669 5.776 1.00 0.00 N ATOM 0 H ASN A 31 -10.787 3.060 2.919 1.00 0.00 H new ATOM 0 HA ASN A 31 -12.414 2.809 5.328 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.891 4.834 4.589 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -12.227 5.243 3.532 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.899 7.191 6.533 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.825 7.144 5.130 1.00 0.00 H new ATOM 446 N ASN A 32 -14.300 2.000 3.735 1.00 0.00 N ATOM 447 CA ASN A 32 -15.567 1.760 3.064 1.00 0.00 C ATOM 448 C ASN A 32 -16.299 0.612 3.762 1.00 0.00 C ATOM 449 O ASN A 32 -17.410 0.790 4.259 1.00 0.00 O ATOM 450 CB ASN A 32 -15.350 1.363 1.603 1.00 0.00 C ATOM 451 CG ASN A 32 -16.567 0.619 1.050 1.00 0.00 C ATOM 452 OD1 ASN A 32 -16.455 -0.379 0.356 1.00 0.00 O ATOM 453 ND2 ASN A 32 -17.733 1.158 1.395 1.00 0.00 N ATOM 0 H ASN A 32 -13.981 1.236 4.331 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.150 2.680 3.105 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.161 2.254 1.005 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.465 0.731 1.522 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -18.605 0.735 1.076 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -17.756 1.994 1.979 1.00 0.00 H new ATOM 460 N THR A 33 -15.647 -0.541 3.778 1.00 0.00 N ATOM 461 CA THR A 33 -16.222 -1.718 4.406 1.00 0.00 C ATOM 462 C THR A 33 -15.482 -2.045 5.704 1.00 0.00 C ATOM 463 O THR A 33 -15.967 -2.828 6.520 1.00 0.00 O ATOM 464 CB THR A 33 -16.195 -2.859 3.387 1.00 0.00 C ATOM 465 OG1 THR A 33 -14.813 -3.186 3.269 1.00 0.00 O ATOM 466 CG2 THR A 33 -16.591 -2.400 1.983 1.00 0.00 C ATOM 0 H THR A 33 -14.725 -0.685 3.366 1.00 0.00 H new ATOM 0 HA THR A 33 -17.259 -1.545 4.694 1.00 0.00 H new ATOM 0 HB THR A 33 -16.868 -3.652 3.712 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.704 -3.919 2.628 1.00 0.00 H new ATOM 0 HG21 THR A 33 -16.555 -3.248 1.299 1.00 0.00 H new ATOM 0 HG22 THR A 33 -17.602 -1.994 2.005 1.00 0.00 H new ATOM 0 HG23 THR A 33 -15.898 -1.630 1.643 1.00 0.00 H new ATOM 474 N GLY A 34 -14.319 -1.429 5.856 1.00 0.00 N ATOM 475 CA GLY A 34 -13.506 -1.645 7.041 1.00 0.00 C ATOM 476 C GLY A 34 -12.401 -2.667 6.770 1.00 0.00 C ATOM 477 O GLY A 34 -12.333 -3.703 7.430 1.00 0.00 O ATOM 0 H GLY A 34 -13.920 -0.780 5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.063 -0.701 7.359 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.136 -1.994 7.860 1.00 0.00 H new ATOM 481 N ARG A 35 -11.563 -2.341 5.797 1.00 0.00 N ATOM 482 CA ARG A 35 -10.464 -3.218 5.429 1.00 0.00 C ATOM 483 C ARG A 35 -9.125 -2.570 5.787 1.00 0.00 C ATOM 484 O ARG A 35 -9.054 -1.360 5.997 1.00 0.00 O ATOM 485 CB ARG A 35 -10.488 -3.533 3.932 1.00 0.00 C ATOM 486 CG ARG A 35 -10.346 -5.036 3.686 1.00 0.00 C ATOM 487 CD ARG A 35 -11.717 -5.709 3.600 1.00 0.00 C ATOM 488 NE ARG A 35 -11.953 -6.533 4.807 1.00 0.00 N ATOM 489 CZ ARG A 35 -12.811 -7.574 4.857 1.00 0.00 C ATOM 490 NH1 ARG A 35 -13.523 -7.928 3.766 1.00 0.00 N ATOM 491 NH2 ARG A 35 -12.943 -8.241 5.988 1.00 0.00 N ATOM 0 H ARG A 35 -11.623 -1.481 5.252 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.581 -4.148 5.985 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.421 -3.176 3.497 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.679 -3.001 3.432 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.795 -5.206 2.761 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.765 -5.487 4.491 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -12.497 -4.953 3.507 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.770 -6.333 2.708 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.435 -6.300 5.654 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -13.415 -7.408 2.895 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -14.169 -8.716 3.812 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.401 -7.967 6.808 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -13.587 -9.030 6.043 1.00 0.00 H new ATOM 504 N GLN A 36 -8.097 -3.404 5.844 1.00 0.00 N ATOM 505 CA GLN A 36 -6.764 -2.927 6.172 1.00 0.00 C ATOM 506 C GLN A 36 -5.721 -3.995 5.836 1.00 0.00 C ATOM 507 O GLN A 36 -5.950 -5.183 6.057 1.00 0.00 O ATOM 508 CB GLN A 36 -6.675 -2.518 7.644 1.00 0.00 C ATOM 509 CG GLN A 36 -6.194 -3.685 8.509 1.00 0.00 C ATOM 510 CD GLN A 36 -4.672 -3.830 8.436 1.00 0.00 C ATOM 511 OE1 GLN A 36 -3.982 -3.075 7.771 1.00 0.00 O ATOM 512 NE2 GLN A 36 -4.190 -4.840 9.154 1.00 0.00 N ATOM 0 H GLN A 36 -8.160 -4.407 5.669 1.00 0.00 H new ATOM 0 HA GLN A 36 -6.557 -2.042 5.570 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -5.991 -1.676 7.750 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.652 -2.182 7.991 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.499 -3.526 9.543 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.667 -4.609 8.176 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.824 -5.434 9.688 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.186 -5.021 9.170 1.00 0.00 H new ATOM 521 N GLY A 37 -4.598 -3.532 5.307 1.00 0.00 N ATOM 522 CA GLY A 37 -3.519 -4.433 4.937 1.00 0.00 C ATOM 523 C GLY A 37 -2.155 -3.777 5.166 1.00 0.00 C ATOM 524 O GLY A 37 -2.079 -2.632 5.609 1.00 0.00 O ATOM 0 H GLY A 37 -4.412 -2.546 5.126 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.589 -5.350 5.523 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.619 -4.716 3.889 1.00 0.00 H new ATOM 528 N LYS A 38 -1.112 -4.531 4.852 1.00 0.00 N ATOM 529 CA LYS A 38 0.245 -4.038 5.018 1.00 0.00 C ATOM 530 C LYS A 38 1.229 -5.066 4.456 1.00 0.00 C ATOM 531 O LYS A 38 0.990 -6.270 4.541 1.00 0.00 O ATOM 532 CB LYS A 38 0.507 -3.671 6.480 1.00 0.00 C ATOM 533 CG LYS A 38 0.676 -4.926 7.338 1.00 0.00 C ATOM 534 CD LYS A 38 1.886 -4.796 8.266 1.00 0.00 C ATOM 535 CE LYS A 38 1.936 -5.953 9.266 1.00 0.00 C ATOM 536 NZ LYS A 38 1.641 -5.468 10.633 1.00 0.00 N ATOM 0 H LYS A 38 -1.179 -5.480 4.483 1.00 0.00 H new ATOM 0 HA LYS A 38 0.387 -3.117 4.452 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.404 -3.055 6.549 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.320 -3.073 6.863 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.225 -5.091 7.930 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.798 -5.797 6.695 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.802 -4.781 7.675 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.837 -3.848 8.803 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.215 -6.719 8.982 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.921 -6.419 9.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.679 -6.265 11.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.345 -4.753 10.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.691 -5.044 10.654 1.00 0.00 H new ATOM 549 N ASP A 39 2.315 -4.554 3.895 1.00 0.00 N ATOM 550 CA ASP A 39 3.336 -5.413 3.319 1.00 0.00 C ATOM 551 C ASP A 39 4.703 -5.017 3.879 1.00 0.00 C ATOM 552 O ASP A 39 5.503 -4.388 3.188 1.00 0.00 O ATOM 553 CB ASP A 39 3.387 -5.263 1.798 1.00 0.00 C ATOM 554 CG ASP A 39 3.461 -3.822 1.291 1.00 0.00 C ATOM 555 OD1 ASP A 39 4.072 -2.951 1.929 1.00 0.00 O ATOM 556 OD2 ASP A 39 2.848 -3.603 0.177 1.00 0.00 O ATOM 0 H ASP A 39 2.510 -3.555 3.827 1.00 0.00 H new ATOM 0 HA ASP A 39 3.092 -6.445 3.572 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.253 -5.809 1.423 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.503 -5.737 1.372 1.00 0.00 H new ATOM 562 N THR A 40 4.930 -5.403 5.126 1.00 0.00 N ATOM 563 CA THR A 40 6.188 -5.097 5.787 1.00 0.00 C ATOM 564 C THR A 40 7.294 -6.029 5.288 1.00 0.00 C ATOM 565 O THR A 40 7.136 -7.249 5.303 1.00 0.00 O ATOM 566 CB THR A 40 5.960 -5.179 7.298 1.00 0.00 C ATOM 567 OG1 THR A 40 4.923 -4.233 7.545 1.00 0.00 O ATOM 568 CG2 THR A 40 7.149 -4.645 8.099 1.00 0.00 C ATOM 0 H THR A 40 4.264 -5.925 5.696 1.00 0.00 H new ATOM 0 HA THR A 40 6.525 -4.088 5.548 1.00 0.00 H new ATOM 0 HB THR A 40 5.767 -6.214 7.580 1.00 0.00 H new ATOM 0 HG1 THR A 40 4.711 -4.222 8.502 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.936 -4.726 9.165 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.039 -5.228 7.862 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.321 -3.600 7.842 1.00 0.00 H new ATOM 576 N GLN A 41 8.388 -5.418 4.858 1.00 0.00 N ATOM 577 CA GLN A 41 9.520 -6.178 4.355 1.00 0.00 C ATOM 578 C GLN A 41 10.830 -5.455 4.676 1.00 0.00 C ATOM 579 O GLN A 41 10.816 -4.315 5.138 1.00 0.00 O ATOM 580 CB GLN A 41 9.386 -6.430 2.852 1.00 0.00 C ATOM 581 CG GLN A 41 8.011 -7.008 2.513 1.00 0.00 C ATOM 582 CD GLN A 41 7.848 -8.414 3.096 1.00 0.00 C ATOM 583 OE1 GLN A 41 8.632 -8.871 3.911 1.00 0.00 O ATOM 584 NE2 GLN A 41 6.787 -9.071 2.635 1.00 0.00 N ATOM 0 H GLN A 41 8.515 -4.406 4.847 1.00 0.00 H new ATOM 0 HA GLN A 41 9.532 -7.148 4.853 1.00 0.00 H new ATOM 0 HB2 GLN A 41 9.536 -5.497 2.309 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.165 -7.119 2.524 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.231 -6.355 2.905 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.884 -7.042 1.431 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.171 -8.629 1.953 1.00 0.00 H new ATOM 0 HE22 GLN A 41 6.590 -10.016 2.964 1.00 0.00 H new ATOM 593 N ARG A 42 11.930 -6.147 4.417 1.00 0.00 N ATOM 594 CA ARG A 42 13.245 -5.585 4.673 1.00 0.00 C ATOM 595 C ARG A 42 13.754 -4.843 3.435 1.00 0.00 C ATOM 596 O ARG A 42 13.010 -4.643 2.476 1.00 0.00 O ATOM 597 CB ARG A 42 14.246 -6.677 5.053 1.00 0.00 C ATOM 598 CG ARG A 42 14.567 -7.569 3.851 1.00 0.00 C ATOM 599 CD ARG A 42 14.081 -9.000 4.086 1.00 0.00 C ATOM 600 NE ARG A 42 15.060 -9.738 4.915 1.00 0.00 N ATOM 601 CZ ARG A 42 14.824 -10.946 5.470 1.00 0.00 C ATOM 602 NH1 ARG A 42 13.638 -11.564 5.288 1.00 0.00 N ATOM 603 NH2 ARG A 42 15.772 -11.514 6.193 1.00 0.00 N ATOM 0 H ARG A 42 11.937 -7.092 4.033 1.00 0.00 H new ATOM 0 HA ARG A 42 13.152 -4.888 5.506 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.163 -6.221 5.427 1.00 0.00 H new ATOM 0 HB3 ARG A 42 13.839 -7.283 5.862 1.00 0.00 H new ATOM 0 HG2 ARG A 42 14.095 -7.163 2.956 1.00 0.00 H new ATOM 0 HG3 ARG A 42 15.642 -7.571 3.672 1.00 0.00 H new ATOM 0 HD2 ARG A 42 13.110 -8.986 4.581 1.00 0.00 H new ATOM 0 HD3 ARG A 42 13.945 -9.508 3.131 1.00 0.00 H new ATOM 0 HE ARG A 42 15.970 -9.307 5.077 1.00 0.00 H new ATOM 0 HH11 ARG A 42 12.912 -11.119 4.727 1.00 0.00 H new ATOM 0 HH12 ARG A 42 13.468 -12.477 5.711 1.00 0.00 H new ATOM 0 HH21 ARG A 42 16.666 -11.040 6.325 1.00 0.00 H new ATOM 0 HH22 ARG A 42 15.611 -12.426 6.620 1.00 0.00 H new ATOM 616 N ALA A 43 15.020 -4.455 3.496 1.00 0.00 N ATOM 617 CA ALA A 43 15.638 -3.740 2.393 1.00 0.00 C ATOM 618 C ALA A 43 15.829 -4.696 1.214 1.00 0.00 C ATOM 619 O ALA A 43 16.397 -5.776 1.372 1.00 0.00 O ATOM 620 CB ALA A 43 16.956 -3.120 2.860 1.00 0.00 C ATOM 0 H ALA A 43 15.634 -4.623 4.293 1.00 0.00 H new ATOM 0 HA ALA A 43 14.996 -2.926 2.057 1.00 0.00 H new ATOM 0 HB1 ALA A 43 17.419 -2.584 2.032 1.00 0.00 H new ATOM 0 HB2 ALA A 43 16.762 -2.427 3.678 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.627 -3.907 3.203 1.00 0.00 H new ATOM 626 N GLY A 44 15.343 -4.266 0.059 1.00 0.00 N ATOM 627 CA GLY A 44 15.453 -5.070 -1.146 1.00 0.00 C ATOM 628 C GLY A 44 14.260 -6.018 -1.283 1.00 0.00 C ATOM 629 O GLY A 44 14.387 -7.220 -1.054 1.00 0.00 O ATOM 0 H GLY A 44 14.872 -3.370 -0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.507 -4.419 -2.018 1.00 0.00 H new ATOM 0 HA3 GLY A 44 16.378 -5.645 -1.120 1.00 0.00 H new ATOM 633 N VAL A 45 13.127 -5.441 -1.657 1.00 0.00 N ATOM 634 CA VAL A 45 11.912 -6.219 -1.828 1.00 0.00 C ATOM 635 C VAL A 45 10.791 -5.304 -2.323 1.00 0.00 C ATOM 636 O VAL A 45 10.871 -4.085 -2.180 1.00 0.00 O ATOM 637 CB VAL A 45 11.564 -6.939 -0.523 1.00 0.00 C ATOM 638 CG1 VAL A 45 10.760 -6.028 0.408 1.00 0.00 C ATOM 639 CG2 VAL A 45 10.811 -8.242 -0.799 1.00 0.00 C ATOM 0 H VAL A 45 13.025 -4.444 -1.846 1.00 0.00 H new ATOM 0 HA VAL A 45 12.057 -6.993 -2.582 1.00 0.00 H new ATOM 0 HB VAL A 45 12.498 -7.192 -0.021 1.00 0.00 H new ATOM 0 HG11 VAL A 45 10.526 -6.564 1.328 1.00 0.00 H new ATOM 0 HG12 VAL A 45 11.347 -5.140 0.644 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.834 -5.730 -0.084 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.576 -8.733 0.145 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.887 -8.022 -1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.433 -8.900 -1.406 1.00 0.00 H new ATOM 649 N TRP A 46 9.771 -5.927 -2.896 1.00 0.00 N ATOM 650 CA TRP A 46 8.635 -5.183 -3.413 1.00 0.00 C ATOM 651 C TRP A 46 7.473 -5.352 -2.433 1.00 0.00 C ATOM 652 O TRP A 46 6.906 -6.437 -2.317 1.00 0.00 O ATOM 653 CB TRP A 46 8.288 -5.632 -4.834 1.00 0.00 C ATOM 654 CG TRP A 46 8.933 -4.781 -5.930 1.00 0.00 C ATOM 655 CD1 TRP A 46 10.030 -5.055 -6.649 1.00 0.00 C ATOM 656 CD2 TRP A 46 8.472 -3.499 -6.407 1.00 0.00 C ATOM 657 NE1 TRP A 46 10.310 -4.047 -7.549 1.00 0.00 N ATOM 658 CE2 TRP A 46 9.332 -3.071 -7.397 1.00 0.00 C ATOM 659 CE3 TRP A 46 7.365 -2.726 -6.013 1.00 0.00 C ATOM 660 CZ2 TRP A 46 9.175 -1.857 -8.077 1.00 0.00 C ATOM 661 CZ3 TRP A 46 7.222 -1.516 -6.702 1.00 0.00 C ATOM 662 CH2 TRP A 46 8.079 -1.071 -7.702 1.00 0.00 C ATOM 0 H TRP A 46 9.708 -6.938 -3.013 1.00 0.00 H new ATOM 0 HA TRP A 46 8.872 -4.122 -3.492 1.00 0.00 H new ATOM 0 HB2 TRP A 46 8.599 -6.669 -4.963 1.00 0.00 H new ATOM 0 HB3 TRP A 46 7.205 -5.606 -4.958 1.00 0.00 H new ATOM 0 HD1 TRP A 46 10.621 -5.952 -6.538 1.00 0.00 H new ATOM 0 HE1 TRP A 46 11.091 -4.023 -8.205 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.680 -3.041 -5.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.862 -1.544 -8.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 6.387 -0.884 -6.438 1.00 0.00 H new ATOM 0 HH2 TRP A 46 7.900 -0.123 -8.187 1.00 0.00 H new ATOM 673 N ALA A 47 7.153 -4.262 -1.751 1.00 0.00 N ATOM 674 CA ALA A 47 6.069 -4.275 -0.784 1.00 0.00 C ATOM 675 C ALA A 47 4.760 -3.907 -1.485 1.00 0.00 C ATOM 676 O ALA A 47 4.516 -2.737 -1.776 1.00 0.00 O ATOM 677 CB ALA A 47 6.400 -3.325 0.368 1.00 0.00 C ATOM 0 H ALA A 47 7.626 -3.364 -1.849 1.00 0.00 H new ATOM 0 HA ALA A 47 5.947 -5.272 -0.360 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.586 -3.335 1.093 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.322 -3.648 0.852 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.528 -2.314 -0.019 1.00 0.00 H new ATOM 683 N LYS A 48 3.953 -4.927 -1.738 1.00 0.00 N ATOM 684 CA LYS A 48 2.676 -4.725 -2.400 1.00 0.00 C ATOM 685 C LYS A 48 1.544 -5.112 -1.446 1.00 0.00 C ATOM 686 O LYS A 48 1.410 -6.277 -1.077 1.00 0.00 O ATOM 687 CB LYS A 48 2.639 -5.475 -3.733 1.00 0.00 C ATOM 688 CG LYS A 48 4.037 -5.567 -4.349 1.00 0.00 C ATOM 689 CD LYS A 48 3.983 -5.364 -5.865 1.00 0.00 C ATOM 690 CE LYS A 48 4.632 -6.539 -6.599 1.00 0.00 C ATOM 691 NZ LYS A 48 3.800 -6.954 -7.750 1.00 0.00 N ATOM 0 H LYS A 48 4.159 -5.896 -1.496 1.00 0.00 H new ATOM 0 HA LYS A 48 2.539 -3.673 -2.648 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.239 -6.477 -3.580 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.966 -4.965 -4.423 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.686 -4.815 -3.901 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.474 -6.540 -4.124 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.946 -5.259 -6.185 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.494 -4.438 -6.130 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.626 -6.255 -6.945 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.760 -7.377 -5.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.255 -7.752 -8.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.860 -7.244 -7.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.699 -6.157 -8.411 1.00 0.00 H new ATOM 704 N ALA A 49 0.759 -4.112 -1.073 1.00 0.00 N ATOM 705 CA ALA A 49 -0.356 -4.333 -0.169 1.00 0.00 C ATOM 706 C ALA A 49 -1.669 -4.210 -0.945 1.00 0.00 C ATOM 707 O ALA A 49 -1.710 -3.594 -2.009 1.00 0.00 O ATOM 708 CB ALA A 49 -0.273 -3.344 0.996 1.00 0.00 C ATOM 0 H ALA A 49 0.873 -3.146 -1.381 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.315 -5.338 0.252 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.110 -3.510 1.674 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.664 -3.492 1.533 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.314 -2.325 0.612 1.00 0.00 H new ATOM 714 N THR A 50 -2.710 -4.807 -0.383 1.00 0.00 N ATOM 715 CA THR A 50 -4.020 -4.773 -1.010 1.00 0.00 C ATOM 716 C THR A 50 -5.119 -4.916 0.045 1.00 0.00 C ATOM 717 O THR A 50 -4.932 -5.595 1.053 1.00 0.00 O ATOM 718 CB THR A 50 -4.061 -5.864 -2.082 1.00 0.00 C ATOM 719 OG1 THR A 50 -3.962 -5.148 -3.310 1.00 0.00 O ATOM 720 CG2 THR A 50 -5.423 -6.556 -2.162 1.00 0.00 C ATOM 0 H THR A 50 -2.673 -5.317 0.500 1.00 0.00 H new ATOM 0 HA THR A 50 -4.201 -3.814 -1.496 1.00 0.00 H new ATOM 0 HB THR A 50 -3.289 -6.606 -1.875 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.228 -4.501 -3.253 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.397 -7.321 -2.938 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.652 -7.020 -1.203 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.191 -5.821 -2.402 1.00 0.00 H new ATOM 728 N VAL A 51 -6.242 -4.265 -0.224 1.00 0.00 N ATOM 729 CA VAL A 51 -7.371 -4.311 0.689 1.00 0.00 C ATOM 730 C VAL A 51 -8.598 -3.702 0.008 1.00 0.00 C ATOM 731 O VAL A 51 -8.484 -2.713 -0.714 1.00 0.00 O ATOM 732 CB VAL A 51 -7.010 -3.615 2.003 1.00 0.00 C ATOM 733 CG1 VAL A 51 -6.532 -4.628 3.046 1.00 0.00 C ATOM 734 CG2 VAL A 51 -5.960 -2.525 1.776 1.00 0.00 C ATOM 0 H VAL A 51 -6.394 -3.703 -1.062 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.617 -5.343 0.940 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.911 -3.137 2.388 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.282 -4.108 3.971 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.324 -5.352 3.240 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.650 -5.147 2.671 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.721 -2.046 2.726 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.058 -2.971 1.357 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.352 -1.781 1.083 1.00 0.00 H new ATOM 744 N GLY A 52 -9.743 -4.318 0.261 1.00 0.00 N ATOM 745 CA GLY A 52 -10.990 -3.850 -0.319 1.00 0.00 C ATOM 746 C GLY A 52 -11.258 -4.528 -1.664 1.00 0.00 C ATOM 747 O GLY A 52 -10.522 -5.427 -2.068 1.00 0.00 O ATOM 0 H GLY A 52 -9.833 -5.138 0.861 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.813 -4.055 0.366 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.949 -2.769 -0.454 1.00 0.00 H new ATOM 751 N ARG A 53 -12.315 -4.072 -2.320 1.00 0.00 N ATOM 752 CA ARG A 53 -12.689 -4.624 -3.611 1.00 0.00 C ATOM 753 C ARG A 53 -14.210 -4.764 -3.707 1.00 0.00 C ATOM 754 O ARG A 53 -14.776 -5.756 -3.249 1.00 0.00 O ATOM 755 CB ARG A 53 -12.043 -5.993 -3.833 1.00 0.00 C ATOM 756 CG ARG A 53 -12.694 -6.722 -5.011 1.00 0.00 C ATOM 757 CD ARG A 53 -12.361 -6.031 -6.335 1.00 0.00 C ATOM 758 NE ARG A 53 -11.597 -6.951 -7.208 1.00 0.00 N ATOM 759 CZ ARG A 53 -12.108 -8.074 -7.754 1.00 0.00 C ATOM 760 NH1 ARG A 53 -13.390 -8.428 -7.522 1.00 0.00 N ATOM 761 NH2 ARG A 53 -11.335 -8.823 -8.519 1.00 0.00 N ATOM 0 H ARG A 53 -12.924 -3.327 -1.982 1.00 0.00 H new ATOM 0 HA ARG A 53 -12.334 -3.939 -4.380 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -10.977 -5.870 -4.022 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -12.139 -6.595 -2.930 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.349 -7.756 -5.039 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.775 -6.750 -4.873 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.279 -5.721 -6.834 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -11.780 -5.128 -6.147 1.00 0.00 H new ATOM 0 HE ARG A 53 -10.624 -6.722 -7.409 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -13.981 -7.845 -6.930 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -13.768 -9.279 -7.939 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -10.367 -8.549 -8.689 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -11.706 -9.675 -8.939 1.00 0.00 H new ATOM 774 N ASN A 54 -14.829 -3.757 -4.305 1.00 0.00 N ATOM 775 CA ASN A 54 -16.273 -3.755 -4.467 1.00 0.00 C ATOM 776 C ASN A 54 -16.649 -2.845 -5.637 1.00 0.00 C ATOM 777 O ASN A 54 -16.989 -3.326 -6.718 1.00 0.00 O ATOM 778 CB ASN A 54 -16.967 -3.223 -3.212 1.00 0.00 C ATOM 779 CG ASN A 54 -17.468 -4.371 -2.333 1.00 0.00 C ATOM 780 OD1 ASN A 54 -17.263 -4.402 -1.131 1.00 0.00 O ATOM 781 ND2 ASN A 54 -18.135 -5.310 -2.999 1.00 0.00 N ATOM 0 H ASN A 54 -14.357 -2.936 -4.684 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.594 -4.781 -4.649 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -16.274 -2.602 -2.645 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -17.805 -2.587 -3.498 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -18.511 -6.118 -2.502 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -18.271 -5.222 -4.006 1.00 0.00 H new ATOM 788 N LEU A 55 -16.578 -1.547 -5.383 1.00 0.00 N ATOM 789 CA LEU A 55 -16.907 -0.566 -6.403 1.00 0.00 C ATOM 790 C LEU A 55 -17.009 0.818 -5.758 1.00 0.00 C ATOM 791 O LEU A 55 -17.797 1.021 -4.835 1.00 0.00 O ATOM 792 CB LEU A 55 -18.168 -0.984 -7.162 1.00 0.00 C ATOM 793 CG LEU A 55 -19.271 0.071 -7.265 1.00 0.00 C ATOM 794 CD1 LEU A 55 -19.958 0.015 -8.630 1.00 0.00 C ATOM 795 CD2 LEU A 55 -20.270 -0.067 -6.114 1.00 0.00 C ATOM 0 H LEU A 55 -16.297 -1.152 -4.486 1.00 0.00 H new ATOM 0 HA LEU A 55 -16.115 -0.514 -7.151 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -17.880 -1.279 -8.171 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -18.583 -1.868 -6.678 1.00 0.00 H new ATOM 0 HG LEU A 55 -18.812 1.055 -7.177 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -20.738 0.775 -8.676 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -19.224 0.200 -9.415 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -20.403 -0.970 -8.773 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -21.044 0.695 -6.211 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -20.728 -1.056 -6.146 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -19.751 0.062 -5.164 1.00 0.00 H new ATOM 807 N THR A 56 -16.201 1.735 -6.269 1.00 0.00 N ATOM 808 CA THR A 56 -16.190 3.094 -5.755 1.00 0.00 C ATOM 809 C THR A 56 -16.059 3.086 -4.230 1.00 0.00 C ATOM 810 O THR A 56 -17.015 2.771 -3.523 1.00 0.00 O ATOM 811 CB THR A 56 -17.454 3.798 -6.252 1.00 0.00 C ATOM 812 OG1 THR A 56 -18.508 3.176 -5.523 1.00 0.00 O ATOM 813 CG2 THR A 56 -17.768 3.473 -7.714 1.00 0.00 C ATOM 0 H THR A 56 -15.549 1.563 -7.034 1.00 0.00 H new ATOM 0 HA THR A 56 -15.326 3.649 -6.122 1.00 0.00 H new ATOM 0 HB THR A 56 -17.339 4.876 -6.137 1.00 0.00 H new ATOM 0 HG1 THR A 56 -18.129 2.625 -4.807 1.00 0.00 H new ATOM 0 HG21 THR A 56 -18.674 3.998 -8.017 1.00 0.00 H new ATOM 0 HG22 THR A 56 -16.937 3.791 -8.344 1.00 0.00 H new ATOM 0 HG23 THR A 56 -17.917 2.399 -7.824 1.00 0.00 H new ATOM 821 N GLU A 57 -14.868 3.436 -3.768 1.00 0.00 N ATOM 822 CA GLU A 57 -14.600 3.473 -2.341 1.00 0.00 C ATOM 823 C GLU A 57 -13.315 4.256 -2.062 1.00 0.00 C ATOM 824 O GLU A 57 -12.495 4.450 -2.958 1.00 0.00 O ATOM 825 CB GLU A 57 -14.516 2.059 -1.762 1.00 0.00 C ATOM 826 CG GLU A 57 -13.555 1.190 -2.575 1.00 0.00 C ATOM 827 CD GLU A 57 -14.150 0.847 -3.943 1.00 0.00 C ATOM 828 OE1 GLU A 57 -15.157 0.128 -4.018 1.00 0.00 O ATOM 829 OE2 GLU A 57 -13.527 1.356 -4.951 1.00 0.00 O ATOM 0 H GLU A 57 -14.077 3.697 -4.357 1.00 0.00 H new ATOM 0 HA GLU A 57 -15.428 3.984 -1.849 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -14.181 2.106 -0.726 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -15.507 1.605 -1.757 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -12.608 1.714 -2.707 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -13.338 0.272 -2.028 1.00 0.00 H new ATOM 837 N LYS A 58 -13.181 4.685 -0.816 1.00 0.00 N ATOM 838 CA LYS A 58 -12.010 5.443 -0.408 1.00 0.00 C ATOM 839 C LYS A 58 -10.937 4.480 0.104 1.00 0.00 C ATOM 840 O LYS A 58 -11.192 3.287 0.259 1.00 0.00 O ATOM 841 CB LYS A 58 -12.398 6.525 0.602 1.00 0.00 C ATOM 842 CG LYS A 58 -13.273 7.597 -0.051 1.00 0.00 C ATOM 843 CD LYS A 58 -12.435 8.532 -0.925 1.00 0.00 C ATOM 844 CE LYS A 58 -11.721 9.584 -0.073 1.00 0.00 C ATOM 845 NZ LYS A 58 -11.068 10.594 -0.936 1.00 0.00 N ATOM 0 H LYS A 58 -13.863 4.522 -0.076 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.583 5.972 -1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -12.933 6.073 1.437 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.498 6.985 1.011 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -14.045 7.122 -0.657 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -13.783 8.174 0.720 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.701 7.952 -1.484 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -13.076 9.025 -1.656 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -12.437 10.071 0.589 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.976 9.103 0.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -10.588 11.300 -0.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -10.371 10.127 -1.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.786 11.065 -1.523 1.00 0.00 H new ATOM 858 N ALA A 59 -9.760 5.035 0.353 1.00 0.00 N ATOM 859 CA ALA A 59 -8.647 4.240 0.844 1.00 0.00 C ATOM 860 C ALA A 59 -7.542 5.172 1.344 1.00 0.00 C ATOM 861 O ALA A 59 -7.389 6.285 0.844 1.00 0.00 O ATOM 862 CB ALA A 59 -8.162 3.302 -0.263 1.00 0.00 C ATOM 0 H ALA A 59 -9.553 6.025 0.224 1.00 0.00 H new ATOM 0 HA ALA A 59 -8.960 3.619 1.684 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -7.327 2.706 0.105 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -8.976 2.641 -0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -7.837 3.890 -1.122 1.00 0.00 H new ATOM 868 N SER A 60 -6.799 4.682 2.326 1.00 0.00 N ATOM 869 CA SER A 60 -5.712 5.458 2.900 1.00 0.00 C ATOM 870 C SER A 60 -4.379 4.744 2.667 1.00 0.00 C ATOM 871 O SER A 60 -4.166 3.640 3.168 1.00 0.00 O ATOM 872 CB SER A 60 -5.933 5.693 4.396 1.00 0.00 C ATOM 873 OG SER A 60 -7.065 4.980 4.887 1.00 0.00 O ATOM 0 H SER A 60 -6.928 3.758 2.738 1.00 0.00 H new ATOM 0 HA SER A 60 -5.688 6.429 2.406 1.00 0.00 H new ATOM 0 HB2 SER A 60 -5.044 5.385 4.947 1.00 0.00 H new ATOM 0 HB3 SER A 60 -6.068 6.759 4.579 1.00 0.00 H new ATOM 0 HG SER A 60 -7.171 5.155 5.845 1.00 0.00 H new ATOM 879 N PHE A 61 -3.517 5.402 1.906 1.00 0.00 N ATOM 880 CA PHE A 61 -2.211 4.843 1.601 1.00 0.00 C ATOM 881 C PHE A 61 -1.124 5.485 2.465 1.00 0.00 C ATOM 882 O PHE A 61 -0.993 6.704 2.551 1.00 0.00 O ATOM 883 CB PHE A 61 -1.925 5.152 0.130 1.00 0.00 C ATOM 884 CG PHE A 61 -3.059 4.760 -0.820 1.00 0.00 C ATOM 885 CD1 PHE A 61 -3.157 3.481 -1.270 1.00 0.00 C ATOM 886 CD2 PHE A 61 -3.969 5.691 -1.214 1.00 0.00 C ATOM 887 CE1 PHE A 61 -4.209 3.117 -2.152 1.00 0.00 C ATOM 888 CE2 PHE A 61 -5.021 5.327 -2.095 1.00 0.00 C ATOM 889 CZ PHE A 61 -5.119 4.048 -2.546 1.00 0.00 C ATOM 0 H PHE A 61 -3.697 6.316 1.492 1.00 0.00 H new ATOM 0 HA PHE A 61 -2.210 3.771 1.800 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -1.729 6.219 0.025 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -1.016 4.630 -0.170 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -2.435 2.742 -0.957 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -3.891 6.707 -0.857 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -4.286 2.101 -2.510 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -5.744 6.066 -2.407 1.00 0.00 H new ATOM 0 HZ PHE A 61 -5.919 3.771 -3.217 1.00 0.00 H new ATOM 899 N TYR A 62 -0.335 4.624 3.112 1.00 0.00 N ATOM 900 CA TYR A 62 0.741 5.073 3.972 1.00 0.00 C ATOM 901 C TYR A 62 2.021 4.322 3.633 1.00 0.00 C ATOM 902 O TYR A 62 1.977 3.265 3.008 1.00 0.00 O ATOM 903 CB TYR A 62 0.352 4.847 5.430 1.00 0.00 C ATOM 904 CG TYR A 62 -1.008 5.401 5.784 1.00 0.00 C ATOM 905 CD1 TYR A 62 -1.293 6.753 5.558 1.00 0.00 C ATOM 906 CD2 TYR A 62 -1.982 4.563 6.339 1.00 0.00 C ATOM 907 CE1 TYR A 62 -2.554 7.267 5.887 1.00 0.00 C ATOM 908 CE2 TYR A 62 -3.243 5.077 6.667 1.00 0.00 C ATOM 909 CZ TYR A 62 -3.528 6.428 6.441 1.00 0.00 C ATOM 910 OH TYR A 62 -4.756 6.929 6.762 1.00 0.00 O ATOM 0 H TYR A 62 -0.429 3.610 3.050 1.00 0.00 H new ATOM 0 HA TYR A 62 0.916 6.137 3.816 1.00 0.00 H new ATOM 0 HB2 TYR A 62 0.366 3.777 5.640 1.00 0.00 H new ATOM 0 HB3 TYR A 62 1.102 5.308 6.073 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -0.541 7.399 5.130 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.761 3.520 6.514 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.775 8.310 5.713 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -3.995 4.431 7.094 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.314 6.214 7.135 1.00 0.00 H new ATOM 920 N TYR A 63 3.164 4.873 4.047 1.00 0.00 N ATOM 921 CA TYR A 63 4.448 4.254 3.784 1.00 0.00 C ATOM 922 C TYR A 63 5.474 4.744 4.796 1.00 0.00 C ATOM 923 O TYR A 63 5.166 5.656 5.561 1.00 0.00 O ATOM 924 CB TYR A 63 4.889 4.587 2.362 1.00 0.00 C ATOM 925 CG TYR A 63 4.471 5.966 1.908 1.00 0.00 C ATOM 926 CD1 TYR A 63 4.361 7.006 2.839 1.00 0.00 C ATOM 927 CD2 TYR A 63 4.193 6.203 0.556 1.00 0.00 C ATOM 928 CE1 TYR A 63 3.972 8.283 2.418 1.00 0.00 C ATOM 929 CE2 TYR A 63 3.805 7.481 0.136 1.00 0.00 C ATOM 930 CZ TYR A 63 3.695 8.521 1.066 1.00 0.00 C ATOM 931 OH TYR A 63 3.316 9.765 0.656 1.00 0.00 O ATOM 0 H TYR A 63 3.218 5.749 4.567 1.00 0.00 H new ATOM 0 HA TYR A 63 4.362 3.172 3.880 1.00 0.00 H new ATOM 0 HB2 TYR A 63 5.974 4.506 2.298 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.473 3.847 1.679 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.576 6.823 3.881 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.278 5.401 -0.162 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.885 9.085 3.136 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.590 7.664 -0.906 1.00 0.00 H new ATOM 0 HH TYR A 63 3.163 9.758 -0.312 1.00 0.00 H new ATOM 941 N ASN A 64 6.654 4.142 4.783 1.00 0.00 N ATOM 942 CA ASN A 64 7.704 4.533 5.708 1.00 0.00 C ATOM 943 C ASN A 64 8.971 3.732 5.402 1.00 0.00 C ATOM 944 O ASN A 64 8.992 2.926 4.474 1.00 0.00 O ATOM 945 CB ASN A 64 7.299 4.245 7.155 1.00 0.00 C ATOM 946 CG ASN A 64 6.687 5.484 7.810 1.00 0.00 C ATOM 947 OD1 ASN A 64 6.625 6.557 7.233 1.00 0.00 O ATOM 948 ND2 ASN A 64 6.241 5.278 9.046 1.00 0.00 N ATOM 0 H ASN A 64 6.906 3.386 4.146 1.00 0.00 H new ATOM 0 HA ASN A 64 7.878 5.602 5.589 1.00 0.00 H new ATOM 0 HB2 ASN A 64 6.582 3.425 7.179 1.00 0.00 H new ATOM 0 HB3 ASN A 64 8.171 3.922 7.723 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.816 6.044 9.569 1.00 0.00 H new ATOM 0 HD22 ASN A 64 6.324 4.354 9.471 1.00 0.00 H new ATOM 955 N PHE A 65 9.998 3.982 6.202 1.00 0.00 N ATOM 956 CA PHE A 65 11.266 3.294 6.029 1.00 0.00 C ATOM 957 C PHE A 65 12.104 3.359 7.307 1.00 0.00 C ATOM 958 O PHE A 65 11.992 4.310 8.080 1.00 0.00 O ATOM 959 CB PHE A 65 12.015 4.013 4.905 1.00 0.00 C ATOM 960 CG PHE A 65 11.117 4.859 4.000 1.00 0.00 C ATOM 961 CD1 PHE A 65 10.521 4.296 2.915 1.00 0.00 C ATOM 962 CD2 PHE A 65 10.914 6.174 4.281 1.00 0.00 C ATOM 963 CE1 PHE A 65 9.688 5.080 2.075 1.00 0.00 C ATOM 964 CE2 PHE A 65 10.080 6.959 3.441 1.00 0.00 C ATOM 965 CZ PHE A 65 9.485 6.396 2.356 1.00 0.00 C ATOM 0 H PHE A 65 9.977 4.651 6.971 1.00 0.00 H new ATOM 0 HA PHE A 65 11.091 2.244 5.795 1.00 0.00 H new ATOM 0 HB2 PHE A 65 12.779 4.655 5.344 1.00 0.00 H new ATOM 0 HB3 PHE A 65 12.533 3.272 4.296 1.00 0.00 H new ATOM 0 HD1 PHE A 65 10.682 3.251 2.692 1.00 0.00 H new ATOM 0 HD2 PHE A 65 11.387 6.621 5.143 1.00 0.00 H new ATOM 0 HE1 PHE A 65 9.215 4.632 1.213 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.919 8.003 3.664 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.851 6.993 1.717 1.00 0.00 H new ATOM 975 N TRP A 66 12.926 2.336 7.490 1.00 0.00 N ATOM 976 CA TRP A 66 13.782 2.265 8.662 1.00 0.00 C ATOM 977 C TRP A 66 14.775 1.119 8.453 1.00 0.00 C ATOM 978 O TRP A 66 15.767 1.015 9.172 1.00 0.00 O ATOM 979 CB TRP A 66 12.953 2.112 9.939 1.00 0.00 C ATOM 980 CG TRP A 66 12.296 0.739 10.094 1.00 0.00 C ATOM 981 CD1 TRP A 66 12.838 -0.384 10.584 1.00 0.00 C ATOM 982 CD2 TRP A 66 10.943 0.388 9.734 1.00 0.00 C ATOM 983 NE1 TRP A 66 11.937 -1.430 10.567 1.00 0.00 N ATOM 984 CE2 TRP A 66 10.748 -0.945 10.034 1.00 0.00 C ATOM 985 CE3 TRP A 66 9.918 1.171 9.175 1.00 0.00 C ATOM 986 CZ2 TRP A 66 9.538 -1.612 9.809 1.00 0.00 C ATOM 987 CZ3 TRP A 66 8.715 0.489 8.956 1.00 0.00 C ATOM 988 CH2 TRP A 66 8.503 -0.852 9.252 1.00 0.00 C ATOM 0 H TRP A 66 13.017 1.550 6.847 1.00 0.00 H new ATOM 0 HA TRP A 66 14.341 3.192 8.788 1.00 0.00 H new ATOM 0 HB2 TRP A 66 13.595 2.296 10.801 1.00 0.00 H new ATOM 0 HB3 TRP A 66 12.177 2.878 9.950 1.00 0.00 H new ATOM 0 HD1 TRP A 66 13.852 -0.461 10.947 1.00 0.00 H new ATOM 0 HE1 TRP A 66 12.111 -2.383 10.887 1.00 0.00 H new ATOM 0 HE3 TRP A 66 10.048 2.216 8.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 9.410 -2.656 10.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 7.894 1.044 8.527 1.00 0.00 H new ATOM 0 HH2 TRP A 66 7.543 -1.306 9.053 1.00 0.00 H new