USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 586 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 27 SER OG : rot 127:sc= -0.379 USER MOD Set 1.2: A 46 TYR OH : rot 180:sc= 0.497 USER MOD Set 2.1: A 18 ASN : amide:sc= -0.399 K(o=-0.4,f=-2.8!) USER MOD Set 2.2: A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.163 F(o=-1.7,f=-0.16) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0.0097 X(o=0.0097,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.0359 X(o=-0.036,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -0.395 X(o=-0.4,f=-0.4) USER MOD Single : A 37 THR OG1 : rot 170:sc= -0.65 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 130:sc= -4.57! (180deg=-11.1!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 12:sc= 0.891 USER MOD Single : A 50 GLN : amide:sc= -0.0025 X(o=-0.0025,f=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0.03 X(o=0.03,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 67 ASN : amide:sc=-0.00332 X(o=-0.0033,f=-0.16) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 15:sc= 0.647 USER MOD Single : A 74 GLN :FLIP amide:sc= -0.134 F(o=-1.6,f=-0.13) USER MOD Single : A 77 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 15 -19.079 -3.333 2.274 1.00 0.00 N ATOM 18 CA ASP A 15 -18.131 -3.075 1.192 1.00 0.00 C ATOM 19 C ASP A 15 -16.742 -2.762 1.745 1.00 0.00 C ATOM 20 O ASP A 15 -16.593 -1.904 2.619 1.00 0.00 O ATOM 21 CB ASP A 15 -18.622 -1.913 0.322 1.00 0.00 C ATOM 22 CG ASP A 15 -17.913 -1.853 -1.019 1.00 0.00 C ATOM 23 OD1 ASP A 15 -16.782 -1.326 -1.069 1.00 0.00 O ATOM 24 OD2 ASP A 15 -18.491 -2.333 -2.016 1.00 0.00 O ATOM 0 HA ASP A 15 -18.063 -3.975 0.581 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.695 -2.014 0.158 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.467 -0.974 0.854 1.00 0.00 H new ATOM 29 N HIS A 16 -15.728 -3.461 1.231 1.00 0.00 N ATOM 30 CA HIS A 16 -14.351 -3.256 1.676 1.00 0.00 C ATOM 31 C HIS A 16 -13.355 -3.935 0.734 1.00 0.00 C ATOM 32 O HIS A 16 -13.436 -5.142 0.497 1.00 0.00 O ATOM 33 CB HIS A 16 -14.167 -3.789 3.100 1.00 0.00 C ATOM 34 CG HIS A 16 -13.741 -2.739 4.077 1.00 0.00 C ATOM 35 ND1 HIS A 16 -12.548 -2.129 4.250 1.00 0.00 N flip ATOM 36 CD2 HIS A 16 -14.586 -2.202 5.026 1.00 0.00 C flip ATOM 37 CE1 HIS A 16 -12.689 -1.244 5.290 1.00 0.00 C flip ATOM 38 NE2 HIS A 16 -13.928 -1.306 5.741 1.00 0.00 N flip ATOM 0 H HIS A 16 -15.836 -4.172 0.508 1.00 0.00 H new ATOM 0 HA HIS A 16 -14.154 -2.184 1.665 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -15.104 -4.231 3.438 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.424 -4.587 3.088 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -15.623 -2.471 5.163 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -11.912 -0.601 5.677 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -14.312 -0.756 6.510 1.00 0.00 H new ATOM 47 N ILE A 17 -12.413 -3.150 0.206 1.00 0.00 N ATOM 48 CA ILE A 17 -11.400 -3.678 -0.707 1.00 0.00 C ATOM 49 C ILE A 17 -10.268 -4.364 0.061 1.00 0.00 C ATOM 50 O ILE A 17 -9.716 -3.803 1.012 1.00 0.00 O ATOM 51 CB ILE A 17 -10.818 -2.577 -1.631 1.00 0.00 C ATOM 52 CG1 ILE A 17 -10.078 -1.505 -0.821 1.00 0.00 C ATOM 53 CG2 ILE A 17 -11.928 -1.943 -2.459 1.00 0.00 C ATOM 54 CD1 ILE A 17 -9.532 -0.372 -1.668 1.00 0.00 C ATOM 0 H ILE A 17 -12.332 -2.151 0.395 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.900 -4.415 -1.335 1.00 0.00 H new ATOM 0 HB ILE A 17 -10.099 -3.046 -2.302 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.756 -1.094 -0.073 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -9.255 -1.973 -0.281 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.506 -1.172 -3.103 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.406 -2.707 -3.072 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.668 -1.496 -1.795 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -9.022 0.348 -1.028 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.828 -0.770 -2.399 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -10.353 0.122 -2.187 1.00 0.00 H new ATOM 66 N ASN A 18 -9.945 -5.590 -0.351 1.00 0.00 N ATOM 67 CA ASN A 18 -8.896 -6.378 0.296 1.00 0.00 C ATOM 68 C ASN A 18 -7.577 -6.295 -0.478 1.00 0.00 C ATOM 69 O ASN A 18 -7.423 -6.921 -1.532 1.00 0.00 O ATOM 70 CB ASN A 18 -9.342 -7.840 0.413 1.00 0.00 C ATOM 71 CG ASN A 18 -10.128 -8.120 1.684 1.00 0.00 C ATOM 72 OD1 ASN A 18 -10.269 -7.255 2.550 1.00 0.00 O ATOM 73 ND2 ASN A 18 -10.647 -9.338 1.801 1.00 0.00 N ATOM 0 H ASN A 18 -10.398 -6.061 -1.134 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.728 -5.966 1.291 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -9.955 -8.098 -0.451 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.464 -8.486 0.385 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -11.185 -9.585 2.631 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.507 -10.025 1.061 1.00 0.00 H new ATOM 80 N LEU A 19 -6.628 -5.521 0.051 1.00 0.00 N ATOM 81 CA LEU A 19 -5.323 -5.358 -0.589 1.00 0.00 C ATOM 82 C LEU A 19 -4.263 -6.245 0.067 1.00 0.00 C ATOM 83 O LEU A 19 -4.219 -6.375 1.292 1.00 0.00 O ATOM 84 CB LEU A 19 -4.879 -3.893 -0.531 1.00 0.00 C ATOM 85 CG LEU A 19 -4.275 -3.349 -1.829 1.00 0.00 C ATOM 86 CD1 LEU A 19 -4.760 -1.931 -2.089 1.00 0.00 C ATOM 87 CD2 LEU A 19 -2.754 -3.397 -1.775 1.00 0.00 C ATOM 0 H LEU A 19 -6.739 -4.998 0.920 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.427 -5.663 -1.630 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.738 -3.279 -0.262 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.146 -3.782 0.268 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.606 -3.981 -2.653 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.321 -1.560 -3.015 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.847 -1.928 -2.176 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.461 -1.287 -1.262 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.344 -3.006 -2.706 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.400 -2.791 -0.941 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.427 -4.428 -1.639 1.00 0.00 H new ATOM 99 N LYS A 20 -3.407 -6.844 -0.763 1.00 0.00 N ATOM 100 CA LYS A 20 -2.335 -7.713 -0.281 1.00 0.00 C ATOM 101 C LYS A 20 -0.973 -7.057 -0.514 1.00 0.00 C ATOM 102 O LYS A 20 -0.488 -6.998 -1.646 1.00 0.00 O ATOM 103 CB LYS A 20 -2.392 -9.072 -0.989 1.00 0.00 C ATOM 104 CG LYS A 20 -3.224 -10.114 -0.256 1.00 0.00 C ATOM 105 CD LYS A 20 -4.604 -10.267 -0.881 1.00 0.00 C ATOM 106 CE LYS A 20 -5.708 -10.105 0.152 1.00 0.00 C ATOM 107 NZ LYS A 20 -6.099 -11.406 0.767 1.00 0.00 N ATOM 0 H LYS A 20 -3.437 -6.741 -1.777 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.471 -7.868 0.789 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.801 -8.933 -1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.377 -9.451 -1.110 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.707 -11.073 -0.275 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.327 -9.828 0.791 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.731 -9.525 -1.669 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.685 -11.248 -1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.375 -9.421 0.933 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.580 -9.651 -0.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.854 -11.247 1.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.442 -12.051 0.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.274 -11.828 1.239 1.00 0.00 H new ATOM 121 N VAL A 21 -0.365 -6.558 0.563 1.00 0.00 N ATOM 122 CA VAL A 21 0.939 -5.897 0.479 1.00 0.00 C ATOM 123 C VAL A 21 2.083 -6.897 0.669 1.00 0.00 C ATOM 124 O VAL A 21 2.086 -7.672 1.628 1.00 0.00 O ATOM 125 CB VAL A 21 1.067 -4.778 1.538 1.00 0.00 C ATOM 126 CG1 VAL A 21 2.343 -3.976 1.324 1.00 0.00 C ATOM 127 CG2 VAL A 21 -0.153 -3.866 1.515 1.00 0.00 C ATOM 0 H VAL A 21 -0.755 -6.599 1.505 1.00 0.00 H new ATOM 0 HA VAL A 21 1.009 -5.460 -0.517 1.00 0.00 H new ATOM 0 HB VAL A 21 1.120 -5.247 2.520 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.412 -3.194 2.080 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.206 -4.637 1.405 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.325 -3.522 0.333 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.039 -3.087 2.269 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.246 -3.407 0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.048 -4.450 1.729 1.00 0.00 H new ATOM 137 N ALA A 22 3.053 -6.871 -0.250 1.00 0.00 N ATOM 138 CA ALA A 22 4.203 -7.771 -0.188 1.00 0.00 C ATOM 139 C ALA A 22 5.506 -6.997 0.011 1.00 0.00 C ATOM 140 O ALA A 22 5.930 -6.244 -0.867 1.00 0.00 O ATOM 141 CB ALA A 22 4.276 -8.613 -1.453 1.00 0.00 C ATOM 0 H ALA A 22 3.062 -6.234 -1.047 1.00 0.00 H new ATOM 0 HA ALA A 22 4.072 -8.428 0.672 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.136 -9.280 -1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.365 -9.203 -1.550 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.379 -7.960 -2.319 1.00 0.00 H new ATOM 147 N GLY A 23 6.135 -7.189 1.170 1.00 0.00 N ATOM 148 CA GLY A 23 7.382 -6.502 1.471 1.00 0.00 C ATOM 149 C GLY A 23 8.590 -7.151 0.818 1.00 0.00 C ATOM 150 O GLY A 23 8.643 -8.374 0.672 1.00 0.00 O ATOM 0 H GLY A 23 5.802 -7.810 1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.309 -5.466 1.139 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.527 -6.481 2.551 1.00 0.00 H new ATOM 154 N GLN A 24 9.566 -6.325 0.433 1.00 0.00 N ATOM 155 CA GLN A 24 10.791 -6.811 -0.207 1.00 0.00 C ATOM 156 C GLN A 24 11.501 -7.850 0.662 1.00 0.00 C ATOM 157 O GLN A 24 11.827 -8.940 0.192 1.00 0.00 O ATOM 158 CB GLN A 24 11.744 -5.646 -0.498 1.00 0.00 C ATOM 159 CG GLN A 24 12.657 -5.887 -1.690 1.00 0.00 C ATOM 160 CD GLN A 24 13.734 -4.826 -1.823 1.00 0.00 C ATOM 161 OE1 GLN A 24 14.775 -4.899 -1.171 1.00 0.00 O ATOM 162 NE2 GLN A 24 13.489 -3.831 -2.669 1.00 0.00 N ATOM 0 H GLN A 24 9.531 -5.313 0.554 1.00 0.00 H new ATOM 0 HA GLN A 24 10.504 -7.285 -1.145 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.158 -4.745 -0.677 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.355 -5.459 0.385 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.126 -6.866 -1.592 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.060 -5.910 -2.602 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.612 -3.809 -3.190 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.177 -3.089 -2.797 1.00 0.00 H new ATOM 171 N ASP A 25 11.739 -7.506 1.929 1.00 0.00 N ATOM 172 CA ASP A 25 12.413 -8.418 2.855 1.00 0.00 C ATOM 173 C ASP A 25 11.588 -9.688 3.089 1.00 0.00 C ATOM 174 O ASP A 25 12.136 -10.729 3.455 1.00 0.00 O ATOM 175 CB ASP A 25 12.693 -7.723 4.195 1.00 0.00 C ATOM 176 CG ASP A 25 14.064 -8.060 4.758 1.00 0.00 C ATOM 177 OD1 ASP A 25 15.049 -8.039 3.988 1.00 0.00 O ATOM 178 OD2 ASP A 25 14.153 -8.341 5.972 1.00 0.00 O ATOM 0 H ASP A 25 11.477 -6.608 2.336 1.00 0.00 H new ATOM 0 HA ASP A 25 13.361 -8.705 2.399 1.00 0.00 H new ATOM 0 HB2 ASP A 25 12.615 -6.644 4.063 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.928 -8.012 4.916 1.00 0.00 H new ATOM 183 N GLY A 26 10.270 -9.597 2.873 1.00 0.00 N ATOM 184 CA GLY A 26 9.400 -10.747 3.064 1.00 0.00 C ATOM 185 C GLY A 26 8.312 -10.491 4.094 1.00 0.00 C ATOM 186 O GLY A 26 8.500 -10.764 5.281 1.00 0.00 O ATOM 0 H GLY A 26 9.794 -8.747 2.570 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.939 -11.012 2.112 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.998 -11.603 3.377 1.00 0.00 H new ATOM 190 N SER A 27 7.172 -9.968 3.641 1.00 0.00 N ATOM 191 CA SER A 27 6.051 -9.678 4.535 1.00 0.00 C ATOM 192 C SER A 27 4.719 -9.715 3.784 1.00 0.00 C ATOM 193 O SER A 27 4.556 -9.051 2.759 1.00 0.00 O ATOM 194 CB SER A 27 6.243 -8.309 5.200 1.00 0.00 C ATOM 195 OG SER A 27 6.275 -7.268 4.239 1.00 0.00 O ATOM 0 H SER A 27 7.001 -9.737 2.662 1.00 0.00 H new ATOM 0 HA SER A 27 6.027 -10.449 5.305 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.433 -8.129 5.907 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.171 -8.307 5.772 1.00 0.00 H new ATOM 0 HG SER A 27 5.615 -6.583 4.476 1.00 0.00 H new ATOM 201 N VAL A 28 3.770 -10.495 4.305 1.00 0.00 N ATOM 202 CA VAL A 28 2.450 -10.621 3.691 1.00 0.00 C ATOM 203 C VAL A 28 1.358 -10.122 4.639 1.00 0.00 C ATOM 204 O VAL A 28 0.908 -10.854 5.523 1.00 0.00 O ATOM 205 CB VAL A 28 2.145 -12.083 3.292 1.00 0.00 C ATOM 206 CG1 VAL A 28 0.855 -12.158 2.487 1.00 0.00 C ATOM 207 CG2 VAL A 28 3.308 -12.684 2.511 1.00 0.00 C ATOM 0 H VAL A 28 3.893 -11.049 5.152 1.00 0.00 H new ATOM 0 HA VAL A 28 2.459 -10.007 2.791 1.00 0.00 H new ATOM 0 HB VAL A 28 2.014 -12.667 4.203 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.656 -13.194 2.215 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.029 -11.775 3.087 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.955 -11.558 1.583 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.072 -13.713 2.241 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.478 -12.101 1.606 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.207 -12.668 3.127 1.00 0.00 H new ATOM 217 N VAL A 29 0.941 -8.868 4.449 1.00 0.00 N ATOM 218 CA VAL A 29 -0.096 -8.266 5.288 1.00 0.00 C ATOM 219 C VAL A 29 -1.320 -7.874 4.460 1.00 0.00 C ATOM 220 O VAL A 29 -1.189 -7.303 3.376 1.00 0.00 O ATOM 221 CB VAL A 29 0.430 -7.017 6.030 1.00 0.00 C ATOM 222 CG1 VAL A 29 -0.587 -6.531 7.056 1.00 0.00 C ATOM 223 CG2 VAL A 29 1.768 -7.311 6.695 1.00 0.00 C ATOM 0 H VAL A 29 1.305 -8.251 3.723 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.383 -9.020 6.021 1.00 0.00 H new ATOM 0 HB VAL A 29 0.580 -6.223 5.298 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.196 -5.651 7.567 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.518 -6.274 6.552 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.774 -7.320 7.784 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.121 -6.419 7.212 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.647 -8.122 7.413 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.495 -7.603 5.937 1.00 0.00 H new ATOM 233 N GLN A 30 -2.508 -8.185 4.982 1.00 0.00 N ATOM 234 CA GLN A 30 -3.761 -7.868 4.296 1.00 0.00 C ATOM 235 C GLN A 30 -4.524 -6.761 5.027 1.00 0.00 C ATOM 236 O GLN A 30 -4.961 -6.946 6.164 1.00 0.00 O ATOM 237 CB GLN A 30 -4.644 -9.117 4.191 1.00 0.00 C ATOM 238 CG GLN A 30 -3.936 -10.335 3.610 1.00 0.00 C ATOM 239 CD GLN A 30 -4.272 -11.618 4.349 1.00 0.00 C ATOM 240 OE1 GLN A 30 -3.385 -12.395 4.700 1.00 0.00 O ATOM 241 NE2 GLN A 30 -5.560 -11.849 4.590 1.00 0.00 N ATOM 0 H GLN A 30 -2.628 -8.657 5.878 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.512 -7.517 3.295 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.019 -9.368 5.183 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.511 -8.885 3.572 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.210 -10.443 2.561 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.859 -10.173 3.643 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.265 -11.179 4.282 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.843 -12.696 5.083 1.00 0.00 H new ATOM 250 N PHE A 31 -4.688 -5.615 4.363 1.00 0.00 N ATOM 251 CA PHE A 31 -5.407 -4.481 4.946 1.00 0.00 C ATOM 252 C PHE A 31 -6.802 -4.338 4.332 1.00 0.00 C ATOM 253 O PHE A 31 -7.097 -4.930 3.291 1.00 0.00 O ATOM 254 CB PHE A 31 -4.613 -3.185 4.745 1.00 0.00 C ATOM 255 CG PHE A 31 -3.832 -2.756 5.959 1.00 0.00 C ATOM 256 CD1 PHE A 31 -4.482 -2.395 7.129 1.00 0.00 C ATOM 257 CD2 PHE A 31 -2.447 -2.708 5.925 1.00 0.00 C ATOM 258 CE1 PHE A 31 -3.765 -1.999 8.243 1.00 0.00 C ATOM 259 CE2 PHE A 31 -1.725 -2.312 7.035 1.00 0.00 C ATOM 260 CZ PHE A 31 -2.385 -1.956 8.195 1.00 0.00 C ATOM 0 H PHE A 31 -4.333 -5.448 3.422 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.519 -4.669 6.014 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -3.925 -3.317 3.910 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -5.302 -2.387 4.467 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.561 -2.423 7.171 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -1.926 -2.983 5.020 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.283 -1.724 9.150 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -0.646 -2.281 6.995 1.00 0.00 H new ATOM 0 HZ PHE A 31 -1.823 -1.645 9.063 1.00 0.00 H new ATOM 270 N LYS A 32 -7.657 -3.549 4.988 1.00 0.00 N ATOM 271 CA LYS A 32 -9.023 -3.326 4.516 1.00 0.00 C ATOM 272 C LYS A 32 -9.394 -1.844 4.592 1.00 0.00 C ATOM 273 O LYS A 32 -9.536 -1.289 5.684 1.00 0.00 O ATOM 274 CB LYS A 32 -10.014 -4.154 5.343 1.00 0.00 C ATOM 275 CG LYS A 32 -9.589 -5.602 5.543 1.00 0.00 C ATOM 276 CD LYS A 32 -10.432 -6.293 6.605 1.00 0.00 C ATOM 277 CE LYS A 32 -11.826 -6.627 6.089 1.00 0.00 C ATOM 278 NZ LYS A 32 -11.945 -8.054 5.670 1.00 0.00 N ATOM 0 H LYS A 32 -7.425 -3.054 5.849 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.075 -3.642 3.474 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.140 -3.684 6.318 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.987 -4.135 4.852 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.678 -6.141 4.600 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.539 -5.637 5.832 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.934 -7.208 6.926 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.513 -5.649 7.481 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.560 -6.416 6.867 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.063 -5.981 5.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.910 -8.236 5.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.264 -8.250 4.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.745 -8.672 6.482 1.00 0.00 H new ATOM 292 N ILE A 33 -9.556 -1.211 3.428 1.00 0.00 N ATOM 293 CA ILE A 33 -9.919 0.207 3.360 1.00 0.00 C ATOM 294 C ILE A 33 -11.117 0.432 2.436 1.00 0.00 C ATOM 295 O ILE A 33 -11.574 -0.494 1.764 1.00 0.00 O ATOM 296 CB ILE A 33 -8.738 1.076 2.869 1.00 0.00 C ATOM 297 CG1 ILE A 33 -8.205 0.561 1.527 1.00 0.00 C ATOM 298 CG2 ILE A 33 -7.629 1.103 3.911 1.00 0.00 C ATOM 299 CD1 ILE A 33 -7.297 1.544 0.819 1.00 0.00 C ATOM 0 H ILE A 33 -9.441 -1.658 2.518 1.00 0.00 H new ATOM 0 HA ILE A 33 -10.183 0.507 4.374 1.00 0.00 H new ATOM 0 HB ILE A 33 -9.099 2.094 2.722 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -7.661 -0.368 1.694 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.048 0.324 0.877 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.805 1.719 3.550 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -8.014 1.521 4.841 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -7.272 0.089 4.089 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -6.958 1.113 -0.123 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -7.844 2.466 0.620 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.435 1.762 1.449 1.00 0.00 H new ATOM 311 N LYS A 34 -11.618 1.669 2.402 1.00 0.00 N ATOM 312 CA LYS A 34 -12.758 2.013 1.550 1.00 0.00 C ATOM 313 C LYS A 34 -12.292 2.372 0.137 1.00 0.00 C ATOM 314 O LYS A 34 -11.129 2.723 -0.070 1.00 0.00 O ATOM 315 CB LYS A 34 -13.562 3.174 2.155 1.00 0.00 C ATOM 316 CG LYS A 34 -12.797 4.489 2.234 1.00 0.00 C ATOM 317 CD LYS A 34 -12.610 4.943 3.675 1.00 0.00 C ATOM 318 CE LYS A 34 -12.170 6.400 3.757 1.00 0.00 C ATOM 319 NZ LYS A 34 -13.023 7.191 4.689 1.00 0.00 N ATOM 0 H LYS A 34 -11.254 2.446 2.953 1.00 0.00 H new ATOM 0 HA LYS A 34 -13.406 1.139 1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -14.463 3.326 1.561 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -13.885 2.894 3.158 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -11.823 4.373 1.759 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -13.334 5.257 1.677 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -13.545 4.814 4.221 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.867 4.311 4.162 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.132 6.447 4.088 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -12.209 6.847 2.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.689 8.176 4.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -14.009 7.169 4.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -12.967 6.782 5.643 1.00 0.00 H new ATOM 333 N ARG A 35 -13.205 2.282 -0.831 1.00 0.00 N ATOM 334 CA ARG A 35 -12.888 2.595 -2.225 1.00 0.00 C ATOM 335 C ARG A 35 -13.155 4.073 -2.538 1.00 0.00 C ATOM 336 O ARG A 35 -13.856 4.399 -3.499 1.00 0.00 O ATOM 337 CB ARG A 35 -13.703 1.695 -3.165 1.00 0.00 C ATOM 338 CG ARG A 35 -12.891 1.102 -4.309 1.00 0.00 C ATOM 339 CD ARG A 35 -13.184 1.800 -5.632 1.00 0.00 C ATOM 340 NE ARG A 35 -13.675 0.870 -6.650 1.00 0.00 N ATOM 341 CZ ARG A 35 -14.942 0.450 -6.736 1.00 0.00 C ATOM 342 NH1 ARG A 35 -15.853 0.872 -5.861 1.00 0.00 N ATOM 343 NH2 ARG A 35 -15.298 -0.392 -7.700 1.00 0.00 N ATOM 0 H ARG A 35 -14.171 1.995 -0.675 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.826 2.407 -2.382 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -14.142 0.883 -2.585 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.529 2.273 -3.580 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -11.828 1.185 -4.082 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -13.115 0.039 -4.401 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -13.924 2.584 -5.471 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -12.278 2.286 -5.993 1.00 0.00 H new ATOM 0 HE ARG A 35 -13.008 0.520 -7.338 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -15.586 1.520 -5.119 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -16.817 0.548 -5.932 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -14.605 -0.718 -8.374 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -16.264 -0.713 -7.766 1.00 0.00 H new ATOM 357 N HIS A 36 -12.585 4.961 -1.722 1.00 0.00 N ATOM 358 CA HIS A 36 -12.752 6.404 -1.906 1.00 0.00 C ATOM 359 C HIS A 36 -11.650 7.185 -1.172 1.00 0.00 C ATOM 360 O HIS A 36 -11.896 8.272 -0.645 1.00 0.00 O ATOM 361 CB HIS A 36 -14.137 6.848 -1.403 1.00 0.00 C ATOM 362 CG HIS A 36 -15.229 6.736 -2.427 1.00 0.00 C ATOM 363 ND1 HIS A 36 -16.308 5.885 -2.289 1.00 0.00 N ATOM 364 CD2 HIS A 36 -15.411 7.379 -3.606 1.00 0.00 C ATOM 365 CE1 HIS A 36 -17.104 6.011 -3.337 1.00 0.00 C ATOM 366 NE2 HIS A 36 -16.581 6.909 -4.150 1.00 0.00 N ATOM 0 H HIS A 36 -12.002 4.705 -0.925 1.00 0.00 H new ATOM 0 HA HIS A 36 -12.673 6.620 -2.971 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -14.406 6.246 -0.535 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -14.074 7.883 -1.067 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -14.757 8.123 -4.037 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -18.025 5.471 -3.500 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -16.981 7.206 -5.040 1.00 0.00 H new ATOM 375 N THR A 37 -10.433 6.628 -1.142 1.00 0.00 N ATOM 376 CA THR A 37 -9.300 7.276 -0.472 1.00 0.00 C ATOM 377 C THR A 37 -7.969 6.797 -1.052 1.00 0.00 C ATOM 378 O THR A 37 -7.854 5.651 -1.489 1.00 0.00 O ATOM 379 CB THR A 37 -9.319 7.008 1.041 1.00 0.00 C ATOM 380 OG1 THR A 37 -10.148 5.903 1.367 1.00 0.00 O ATOM 381 CG2 THR A 37 -9.791 8.197 1.849 1.00 0.00 C ATOM 0 H THR A 37 -10.208 5.731 -1.573 1.00 0.00 H new ATOM 0 HA THR A 37 -9.399 8.348 -0.643 1.00 0.00 H new ATOM 0 HB THR A 37 -8.282 6.795 1.300 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.013 5.659 2.307 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.782 7.943 2.909 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.127 9.043 1.672 1.00 0.00 H new ATOM 0 HG23 THR A 37 -10.805 8.462 1.548 1.00 0.00 H new ATOM 389 N PRO A 38 -6.943 7.678 -1.062 1.00 0.00 N ATOM 390 CA PRO A 38 -5.610 7.349 -1.591 1.00 0.00 C ATOM 391 C PRO A 38 -4.930 6.213 -0.825 1.00 0.00 C ATOM 392 O PRO A 38 -5.346 5.861 0.281 1.00 0.00 O ATOM 393 CB PRO A 38 -4.816 8.655 -1.419 1.00 0.00 C ATOM 394 CG PRO A 38 -5.846 9.719 -1.265 1.00 0.00 C ATOM 395 CD PRO A 38 -7.003 9.065 -0.568 1.00 0.00 C ATOM 0 HA PRO A 38 -5.668 6.999 -2.622 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -4.165 8.608 -0.546 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.179 8.845 -2.283 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.460 10.556 -0.683 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -6.147 10.116 -2.234 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -6.901 9.113 0.516 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -7.949 9.543 -0.820 1.00 0.00 H new ATOM 403 N LEU A 39 -3.874 5.651 -1.419 1.00 0.00 N ATOM 404 CA LEU A 39 -3.126 4.557 -0.794 1.00 0.00 C ATOM 405 C LEU A 39 -2.472 4.991 0.522 1.00 0.00 C ATOM 406 O LEU A 39 -2.090 4.147 1.332 1.00 0.00 O ATOM 407 CB LEU A 39 -2.056 4.020 -1.750 1.00 0.00 C ATOM 408 CG LEU A 39 -2.488 2.820 -2.597 1.00 0.00 C ATOM 409 CD1 LEU A 39 -1.462 2.542 -3.684 1.00 0.00 C ATOM 410 CD2 LEU A 39 -2.686 1.590 -1.720 1.00 0.00 C ATOM 0 H LEU A 39 -3.518 5.935 -2.332 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.842 3.766 -0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.750 4.825 -2.418 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.179 3.738 -1.168 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.439 3.057 -3.073 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.784 1.686 -4.277 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -1.369 3.416 -4.329 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.497 2.324 -3.226 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -2.993 0.747 -2.339 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.750 1.348 -1.216 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.457 1.793 -0.977 1.00 0.00 H new ATOM 422 N SER A 40 -2.344 6.304 0.727 1.00 0.00 N ATOM 423 CA SER A 40 -1.738 6.842 1.946 1.00 0.00 C ATOM 424 C SER A 40 -2.368 6.236 3.203 1.00 0.00 C ATOM 425 O SER A 40 -1.682 6.025 4.203 1.00 0.00 O ATOM 426 CB SER A 40 -1.871 8.367 1.982 1.00 0.00 C ATOM 427 OG SER A 40 -3.222 8.763 2.156 1.00 0.00 O ATOM 0 H SER A 40 -2.652 7.015 0.063 1.00 0.00 H new ATOM 0 HA SER A 40 -0.682 6.573 1.932 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.265 8.768 2.794 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.482 8.790 1.056 1.00 0.00 H new ATOM 0 HG SER A 40 -3.276 9.741 2.177 1.00 0.00 H new ATOM 433 N LYS A 41 -3.673 5.952 3.148 1.00 0.00 N ATOM 434 CA LYS A 41 -4.375 5.361 4.287 1.00 0.00 C ATOM 435 C LYS A 41 -3.762 4.008 4.643 1.00 0.00 C ATOM 436 O LYS A 41 -3.349 3.786 5.782 1.00 0.00 O ATOM 437 CB LYS A 41 -5.869 5.205 3.976 1.00 0.00 C ATOM 438 CG LYS A 41 -6.705 6.413 4.376 1.00 0.00 C ATOM 439 CD LYS A 41 -6.482 7.588 3.435 1.00 0.00 C ATOM 440 CE LYS A 41 -6.304 8.888 4.204 1.00 0.00 C ATOM 441 NZ LYS A 41 -6.444 10.083 3.324 1.00 0.00 N ATOM 0 H LYS A 41 -4.260 6.121 2.331 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.269 6.028 5.143 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.992 5.026 2.908 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.249 4.324 4.493 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.761 6.141 4.375 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.453 6.709 5.394 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -5.600 7.403 2.821 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.330 7.678 2.756 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.042 8.939 5.005 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.321 8.898 4.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.315 10.947 3.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.724 10.049 2.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.391 10.088 2.894 1.00 0.00 H new ATOM 455 N LEU A 42 -3.684 3.118 3.655 1.00 0.00 N ATOM 456 CA LEU A 42 -3.097 1.795 3.857 1.00 0.00 C ATOM 457 C LEU A 42 -1.599 1.916 4.146 1.00 0.00 C ATOM 458 O LEU A 42 -1.067 1.219 5.011 1.00 0.00 O ATOM 459 CB LEU A 42 -3.325 0.918 2.620 1.00 0.00 C ATOM 460 CG LEU A 42 -3.376 -0.589 2.887 1.00 0.00 C ATOM 461 CD1 LEU A 42 -4.382 -1.262 1.963 1.00 0.00 C ATOM 462 CD2 LEU A 42 -1.996 -1.209 2.720 1.00 0.00 C ATOM 0 H LEU A 42 -4.020 3.289 2.707 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.582 1.328 4.714 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.261 1.219 2.149 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.529 1.117 1.902 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.699 -0.745 3.916 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.404 -2.332 2.167 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.372 -0.839 2.133 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.091 -1.097 0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.052 -2.280 2.914 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.643 -1.042 1.702 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.303 -0.749 3.424 1.00 0.00 H new ATOM 474 N MET A 43 -0.931 2.811 3.415 1.00 0.00 N ATOM 475 CA MET A 43 0.506 3.041 3.580 1.00 0.00 C ATOM 476 C MET A 43 0.843 3.484 5.003 1.00 0.00 C ATOM 477 O MET A 43 1.697 2.887 5.657 1.00 0.00 O ATOM 478 CB MET A 43 0.996 4.101 2.587 1.00 0.00 C ATOM 479 CG MET A 43 1.663 3.525 1.348 1.00 0.00 C ATOM 480 SD MET A 43 3.399 3.117 1.618 1.00 0.00 S ATOM 481 CE MET A 43 4.116 4.750 1.793 1.00 0.00 C ATOM 0 H MET A 43 -1.366 3.392 2.698 1.00 0.00 H new ATOM 0 HA MET A 43 1.012 2.096 3.384 1.00 0.00 H new ATOM 0 HB2 MET A 43 0.150 4.715 2.279 1.00 0.00 H new ATOM 0 HB3 MET A 43 1.701 4.760 3.093 1.00 0.00 H new ATOM 0 HG2 MET A 43 1.128 2.628 1.036 1.00 0.00 H new ATOM 0 HG3 MET A 43 1.585 4.243 0.532 1.00 0.00 H new ATOM 0 HE1 MET A 43 4.730 4.783 2.693 1.00 0.00 H new ATOM 0 HE2 MET A 43 4.735 4.971 0.923 1.00 0.00 H new ATOM 0 HE3 MET A 43 3.320 5.491 1.870 1.00 0.00 H new ATOM 491 N LYS A 44 0.173 4.538 5.473 1.00 0.00 N ATOM 492 CA LYS A 44 0.411 5.063 6.818 1.00 0.00 C ATOM 493 C LYS A 44 0.239 3.970 7.874 1.00 0.00 C ATOM 494 O LYS A 44 1.137 3.733 8.682 1.00 0.00 O ATOM 495 CB LYS A 44 -0.539 6.228 7.116 1.00 0.00 C ATOM 496 CG LYS A 44 -0.055 7.570 6.585 1.00 0.00 C ATOM 497 CD LYS A 44 -1.195 8.571 6.469 1.00 0.00 C ATOM 498 CE LYS A 44 -0.680 10.001 6.388 1.00 0.00 C ATOM 499 NZ LYS A 44 -0.538 10.625 7.735 1.00 0.00 N ATOM 0 H LYS A 44 -0.537 5.044 4.943 1.00 0.00 H new ATOM 0 HA LYS A 44 1.439 5.423 6.857 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.515 6.008 6.683 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.678 6.304 8.194 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.714 7.968 7.247 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.408 7.430 5.608 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -1.788 8.347 5.582 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.857 8.470 7.329 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.285 10.010 5.882 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -1.363 10.598 5.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.185 11.598 7.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -1.463 10.641 8.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.133 10.072 8.305 1.00 0.00 H new ATOM 513 N ALA A 45 -0.918 3.306 7.857 1.00 0.00 N ATOM 514 CA ALA A 45 -1.204 2.236 8.814 1.00 0.00 C ATOM 515 C ALA A 45 -0.200 1.091 8.687 1.00 0.00 C ATOM 516 O ALA A 45 0.195 0.491 9.686 1.00 0.00 O ATOM 517 CB ALA A 45 -2.621 1.713 8.625 1.00 0.00 C ATOM 0 H ALA A 45 -1.670 3.490 7.193 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.113 2.657 9.815 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.815 0.918 9.345 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -3.332 2.524 8.780 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -2.732 1.321 7.614 1.00 0.00 H new ATOM 523 N TYR A 46 0.205 0.793 7.453 1.00 0.00 N ATOM 524 CA TYR A 46 1.162 -0.281 7.188 1.00 0.00 C ATOM 525 C TYR A 46 2.563 0.080 7.695 1.00 0.00 C ATOM 526 O TYR A 46 3.287 -0.781 8.196 1.00 0.00 O ATOM 527 CB TYR A 46 1.204 -0.584 5.686 1.00 0.00 C ATOM 528 CG TYR A 46 2.122 -1.728 5.306 1.00 0.00 C ATOM 529 CD1 TYR A 46 1.667 -3.042 5.319 1.00 0.00 C ATOM 530 CD2 TYR A 46 3.439 -1.495 4.927 1.00 0.00 C ATOM 531 CE1 TYR A 46 2.497 -4.088 4.964 1.00 0.00 C ATOM 532 CE2 TYR A 46 4.275 -2.537 4.572 1.00 0.00 C ATOM 533 CZ TYR A 46 3.799 -3.831 4.592 1.00 0.00 C ATOM 534 OH TYR A 46 4.626 -4.872 4.235 1.00 0.00 O ATOM 0 H TYR A 46 -0.116 1.282 6.618 1.00 0.00 H new ATOM 0 HA TYR A 46 0.832 -1.169 7.726 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.195 -0.815 5.346 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.522 0.313 5.155 1.00 0.00 H new ATOM 0 HD1 TYR A 46 0.648 -3.248 5.611 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.815 -0.483 4.910 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.127 -5.103 4.978 1.00 0.00 H new ATOM 0 HE2 TYR A 46 5.296 -2.339 4.280 1.00 0.00 H new ATOM 0 HH TYR A 46 5.510 -4.521 3.999 1.00 0.00 H new ATOM 544 N SER A 47 2.940 1.354 7.564 1.00 0.00 N ATOM 545 CA SER A 47 4.255 1.813 8.016 1.00 0.00 C ATOM 546 C SER A 47 4.288 1.972 9.538 1.00 0.00 C ATOM 547 O SER A 47 5.316 1.727 10.174 1.00 0.00 O ATOM 548 CB SER A 47 4.627 3.139 7.337 1.00 0.00 C ATOM 549 OG SER A 47 3.561 4.077 7.396 1.00 0.00 O ATOM 0 H SER A 47 2.357 2.082 7.151 1.00 0.00 H new ATOM 0 HA SER A 47 4.988 1.057 7.735 1.00 0.00 H new ATOM 0 HB2 SER A 47 5.509 3.560 7.819 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.891 2.953 6.296 1.00 0.00 H new ATOM 0 HG SER A 47 2.875 3.754 8.017 1.00 0.00 H new ATOM 555 N GLU A 48 3.157 2.382 10.112 1.00 0.00 N ATOM 556 CA GLU A 48 3.046 2.578 11.556 1.00 0.00 C ATOM 557 C GLU A 48 2.877 1.243 12.290 1.00 0.00 C ATOM 558 O GLU A 48 3.409 1.062 13.386 1.00 0.00 O ATOM 559 CB GLU A 48 1.868 3.505 11.873 1.00 0.00 C ATOM 560 CG GLU A 48 1.810 3.947 13.329 1.00 0.00 C ATOM 561 CD GLU A 48 1.118 5.287 13.515 1.00 0.00 C ATOM 562 OE1 GLU A 48 0.106 5.540 12.826 1.00 0.00 O ATOM 563 OE2 GLU A 48 1.586 6.083 14.356 1.00 0.00 O ATOM 0 H GLU A 48 2.301 2.585 9.595 1.00 0.00 H new ATOM 0 HA GLU A 48 3.971 3.039 11.904 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.931 4.388 11.237 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.938 2.996 11.620 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.286 3.190 13.912 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.824 4.010 13.725 1.00 0.00 H new ATOM 570 N ARG A 49 2.131 0.314 11.683 1.00 0.00 N ATOM 571 CA ARG A 49 1.891 -1.001 12.286 1.00 0.00 C ATOM 572 C ARG A 49 3.198 -1.765 12.516 1.00 0.00 C ATOM 573 O ARG A 49 3.335 -2.485 13.505 1.00 0.00 O ATOM 574 CB ARG A 49 0.947 -1.834 11.409 1.00 0.00 C ATOM 575 CG ARG A 49 1.549 -2.257 10.077 1.00 0.00 C ATOM 576 CD ARG A 49 0.690 -3.299 9.377 1.00 0.00 C ATOM 577 NE ARG A 49 1.286 -4.634 9.443 1.00 0.00 N ATOM 578 CZ ARG A 49 1.003 -5.538 10.386 1.00 0.00 C ATOM 579 NH1 ARG A 49 0.128 -5.264 11.351 1.00 0.00 N ATOM 580 NH2 ARG A 49 1.599 -6.725 10.361 1.00 0.00 N ATOM 0 H ARG A 49 1.684 0.448 10.776 1.00 0.00 H new ATOM 0 HA ARG A 49 1.423 -0.832 13.256 1.00 0.00 H new ATOM 0 HB2 ARG A 49 0.648 -2.726 11.960 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.041 -1.258 11.220 1.00 0.00 H new ATOM 0 HG2 ARG A 49 1.659 -1.384 9.434 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.548 -2.660 10.241 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.299 -3.320 9.835 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.553 -3.014 8.334 1.00 0.00 H new ATOM 0 HE ARG A 49 1.961 -4.891 8.723 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -0.335 -4.356 11.377 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -0.079 -5.962 12.065 1.00 0.00 H new ATOM 0 HH21 ARG A 49 2.270 -6.944 9.624 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.386 -7.418 11.079 1.00 0.00 H new ATOM 594 N GLN A 50 4.149 -1.612 11.595 1.00 0.00 N ATOM 595 CA GLN A 50 5.433 -2.298 11.702 1.00 0.00 C ATOM 596 C GLN A 50 6.435 -1.481 12.514 1.00 0.00 C ATOM 597 O GLN A 50 6.785 -1.852 13.634 1.00 0.00 O ATOM 598 CB GLN A 50 6.002 -2.586 10.311 1.00 0.00 C ATOM 599 CG GLN A 50 6.194 -4.067 10.027 1.00 0.00 C ATOM 600 CD GLN A 50 5.483 -4.512 8.765 1.00 0.00 C ATOM 601 OE1 GLN A 50 4.666 -5.433 8.789 1.00 0.00 O ATOM 602 NE2 GLN A 50 5.790 -3.856 7.651 1.00 0.00 N ATOM 0 H GLN A 50 4.054 -1.021 10.769 1.00 0.00 H new ATOM 0 HA GLN A 50 5.262 -3.241 12.222 1.00 0.00 H new ATOM 0 HB2 GLN A 50 5.334 -2.164 9.560 1.00 0.00 H new ATOM 0 HB3 GLN A 50 6.960 -2.077 10.207 1.00 0.00 H new ATOM 0 HG2 GLN A 50 7.259 -4.281 9.935 1.00 0.00 H new ATOM 0 HG3 GLN A 50 5.824 -4.647 10.873 1.00 0.00 H new ATOM 0 HE21 GLN A 50 6.473 -3.099 7.677 1.00 0.00 H new ATOM 0 HE22 GLN A 50 5.343 -4.110 6.770 1.00 0.00 H new ATOM 611 N GLY A 51 6.899 -0.375 11.936 1.00 0.00 N ATOM 612 CA GLY A 51 7.863 0.473 12.613 1.00 0.00 C ATOM 613 C GLY A 51 8.769 1.193 11.635 1.00 0.00 C ATOM 614 O GLY A 51 9.988 1.230 11.815 1.00 0.00 O ATOM 0 H GLY A 51 6.623 -0.052 11.009 1.00 0.00 H new ATOM 0 HA2 GLY A 51 7.336 1.205 13.225 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.467 -0.132 13.289 1.00 0.00 H new ATOM 618 N LEU A 52 8.166 1.767 10.596 1.00 0.00 N ATOM 619 CA LEU A 52 8.907 2.496 9.575 1.00 0.00 C ATOM 620 C LEU A 52 8.576 3.986 9.648 1.00 0.00 C ATOM 621 O LEU A 52 8.092 4.472 10.673 1.00 0.00 O ATOM 622 CB LEU A 52 8.578 1.944 8.180 1.00 0.00 C ATOM 623 CG LEU A 52 8.517 0.417 8.070 1.00 0.00 C ATOM 624 CD1 LEU A 52 7.752 0.003 6.820 1.00 0.00 C ATOM 625 CD2 LEU A 52 9.919 -0.178 8.062 1.00 0.00 C ATOM 0 H LEU A 52 7.158 1.739 10.441 1.00 0.00 H new ATOM 0 HA LEU A 52 9.974 2.365 9.756 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.618 2.352 7.865 1.00 0.00 H new ATOM 0 HB3 LEU A 52 9.326 2.311 7.478 1.00 0.00 H new ATOM 0 HG LEU A 52 7.988 0.031 8.941 1.00 0.00 H new ATOM 0 HD11 LEU A 52 7.718 -1.085 6.758 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.736 0.395 6.868 1.00 0.00 H new ATOM 0 HD13 LEU A 52 8.253 0.402 5.938 1.00 0.00 H new ATOM 0 HD21 LEU A 52 9.853 -1.263 7.983 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.476 0.214 7.211 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.433 0.088 8.986 1.00 0.00 H new ATOM 637 N SER A 53 8.836 4.708 8.559 1.00 0.00 N ATOM 638 CA SER A 53 8.561 6.142 8.507 1.00 0.00 C ATOM 639 C SER A 53 7.780 6.509 7.247 1.00 0.00 C ATOM 640 O SER A 53 7.727 5.737 6.288 1.00 0.00 O ATOM 641 CB SER A 53 9.867 6.939 8.563 1.00 0.00 C ATOM 642 OG SER A 53 9.615 8.312 8.818 1.00 0.00 O ATOM 0 H SER A 53 9.236 4.324 7.703 1.00 0.00 H new ATOM 0 HA SER A 53 7.951 6.396 9.374 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.512 6.533 9.343 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.402 6.833 7.620 1.00 0.00 H new ATOM 0 HG SER A 53 10.464 8.800 8.851 1.00 0.00 H new ATOM 648 N MET A 54 7.182 7.700 7.257 1.00 0.00 N ATOM 649 CA MET A 54 6.407 8.185 6.117 1.00 0.00 C ATOM 650 C MET A 54 7.273 9.031 5.174 1.00 0.00 C ATOM 651 O MET A 54 6.762 9.901 4.463 1.00 0.00 O ATOM 652 CB MET A 54 5.207 9.003 6.609 1.00 0.00 C ATOM 653 CG MET A 54 4.025 8.991 5.652 1.00 0.00 C ATOM 654 SD MET A 54 2.917 10.392 5.901 1.00 0.00 S ATOM 655 CE MET A 54 3.462 11.498 4.601 1.00 0.00 C ATOM 0 H MET A 54 7.220 8.348 8.044 1.00 0.00 H new ATOM 0 HA MET A 54 6.049 7.320 5.558 1.00 0.00 H new ATOM 0 HB2 MET A 54 4.885 8.614 7.575 1.00 0.00 H new ATOM 0 HB3 MET A 54 5.523 10.034 6.770 1.00 0.00 H new ATOM 0 HG2 MET A 54 4.393 9.001 4.626 1.00 0.00 H new ATOM 0 HG3 MET A 54 3.467 8.064 5.781 1.00 0.00 H new ATOM 0 HE1 MET A 54 2.868 12.412 4.628 1.00 0.00 H new ATOM 0 HE2 MET A 54 4.513 11.744 4.750 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.337 11.012 3.633 1.00 0.00 H new ATOM 665 N ARG A 55 8.583 8.768 5.167 1.00 0.00 N ATOM 666 CA ARG A 55 9.514 9.500 4.309 1.00 0.00 C ATOM 667 C ARG A 55 10.506 8.552 3.618 1.00 0.00 C ATOM 668 O ARG A 55 11.507 9.001 3.056 1.00 0.00 O ATOM 669 CB ARG A 55 10.274 10.547 5.136 1.00 0.00 C ATOM 670 CG ARG A 55 10.823 11.704 4.312 1.00 0.00 C ATOM 671 CD ARG A 55 11.660 12.651 5.161 1.00 0.00 C ATOM 672 NE ARG A 55 12.394 13.619 4.344 1.00 0.00 N ATOM 673 CZ ARG A 55 13.525 13.342 3.686 1.00 0.00 C ATOM 674 NH1 ARG A 55 14.049 12.117 3.727 1.00 0.00 N ATOM 675 NH2 ARG A 55 14.127 14.291 2.976 1.00 0.00 N ATOM 0 H ARG A 55 9.021 8.053 5.747 1.00 0.00 H new ATOM 0 HA ARG A 55 8.935 10.001 3.533 1.00 0.00 H new ATOM 0 HB2 ARG A 55 9.608 10.943 5.903 1.00 0.00 H new ATOM 0 HB3 ARG A 55 11.100 10.058 5.653 1.00 0.00 H new ATOM 0 HG2 ARG A 55 11.431 11.314 3.496 1.00 0.00 H new ATOM 0 HG3 ARG A 55 9.997 12.253 3.860 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.011 13.183 5.857 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.365 12.074 5.760 1.00 0.00 H new ATOM 0 HE ARG A 55 12.019 14.565 4.272 1.00 0.00 H new ATOM 0 HH11 ARG A 55 13.587 11.382 4.263 1.00 0.00 H new ATOM 0 HH12 ARG A 55 14.912 11.914 3.222 1.00 0.00 H new ATOM 0 HH21 ARG A 55 13.726 15.228 2.934 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.990 14.082 2.473 1.00 0.00 H new ATOM 689 N GLN A 56 10.218 7.244 3.639 1.00 0.00 N ATOM 690 CA GLN A 56 11.081 6.262 2.996 1.00 0.00 C ATOM 691 C GLN A 56 10.323 4.961 2.753 1.00 0.00 C ATOM 692 O GLN A 56 10.487 3.979 3.481 1.00 0.00 O ATOM 693 CB GLN A 56 12.333 6.003 3.846 1.00 0.00 C ATOM 694 CG GLN A 56 12.047 5.668 5.303 1.00 0.00 C ATOM 695 CD GLN A 56 13.001 4.622 5.850 1.00 0.00 C ATOM 696 OE1 GLN A 56 14.033 4.952 6.434 1.00 0.00 O ATOM 697 NE2 GLN A 56 12.663 3.351 5.658 1.00 0.00 N ATOM 0 H GLN A 56 9.395 6.849 4.094 1.00 0.00 H new ATOM 0 HA GLN A 56 11.397 6.663 2.033 1.00 0.00 H new ATOM 0 HB2 GLN A 56 12.896 5.182 3.401 1.00 0.00 H new ATOM 0 HB3 GLN A 56 12.972 6.885 3.808 1.00 0.00 H new ATOM 0 HG2 GLN A 56 12.122 6.575 5.904 1.00 0.00 H new ATOM 0 HG3 GLN A 56 11.023 5.307 5.397 1.00 0.00 H new ATOM 0 HE21 GLN A 56 11.798 3.122 5.169 1.00 0.00 H new ATOM 0 HE22 GLN A 56 13.269 2.605 6.000 1.00 0.00 H new ATOM 706 N ILE A 57 9.497 4.969 1.712 1.00 0.00 N ATOM 707 CA ILE A 57 8.696 3.803 1.336 1.00 0.00 C ATOM 708 C ILE A 57 8.480 3.759 -0.180 1.00 0.00 C ATOM 709 O ILE A 57 8.590 4.781 -0.861 1.00 0.00 O ATOM 710 CB ILE A 57 7.312 3.810 2.032 1.00 0.00 C ATOM 711 CG1 ILE A 57 7.444 4.115 3.532 1.00 0.00 C ATOM 712 CG2 ILE A 57 6.599 2.481 1.823 1.00 0.00 C ATOM 713 CD1 ILE A 57 7.979 2.956 4.351 1.00 0.00 C ATOM 0 H ILE A 57 9.362 5.778 1.106 1.00 0.00 H new ATOM 0 HA ILE A 57 9.251 2.922 1.659 1.00 0.00 H new ATOM 0 HB ILE A 57 6.716 4.602 1.578 1.00 0.00 H new ATOM 0 HG12 ILE A 57 8.103 4.973 3.661 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.467 4.402 3.922 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.629 2.506 2.320 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.456 2.309 0.756 1.00 0.00 H new ATOM 0 HG23 ILE A 57 7.201 1.675 2.243 1.00 0.00 H new ATOM 0 HD11 ILE A 57 8.043 3.250 5.399 1.00 0.00 H new ATOM 0 HD12 ILE A 57 7.309 2.102 4.254 1.00 0.00 H new ATOM 0 HD13 ILE A 57 8.970 2.682 3.990 1.00 0.00 H new ATOM 725 N ARG A 58 8.165 2.571 -0.701 1.00 0.00 N ATOM 726 CA ARG A 58 7.927 2.399 -2.132 1.00 0.00 C ATOM 727 C ARG A 58 6.792 1.409 -2.387 1.00 0.00 C ATOM 728 O ARG A 58 6.747 0.336 -1.785 1.00 0.00 O ATOM 729 CB ARG A 58 9.200 1.918 -2.834 1.00 0.00 C ATOM 730 CG ARG A 58 9.400 2.522 -4.214 1.00 0.00 C ATOM 731 CD ARG A 58 9.634 4.024 -4.135 1.00 0.00 C ATOM 732 NE ARG A 58 9.881 4.619 -5.450 1.00 0.00 N ATOM 733 CZ ARG A 58 10.243 5.892 -5.638 1.00 0.00 C ATOM 734 NH1 ARG A 58 10.408 6.707 -4.599 1.00 0.00 N ATOM 735 NH2 ARG A 58 10.440 6.353 -6.868 1.00 0.00 N ATOM 0 H ARG A 58 8.069 1.716 -0.153 1.00 0.00 H new ATOM 0 HA ARG A 58 7.639 3.368 -2.539 1.00 0.00 H new ATOM 0 HB2 ARG A 58 10.062 2.161 -2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 58 9.167 0.832 -2.923 1.00 0.00 H new ATOM 0 HG2 ARG A 58 10.250 2.045 -4.702 1.00 0.00 H new ATOM 0 HG3 ARG A 58 8.524 2.321 -4.831 1.00 0.00 H new ATOM 0 HD2 ARG A 58 8.766 4.501 -3.680 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.485 4.223 -3.483 1.00 0.00 H new ATOM 0 HE ARG A 58 9.770 4.026 -6.273 1.00 0.00 H new ATOM 0 HH11 ARG A 58 10.258 6.362 -3.651 1.00 0.00 H new ATOM 0 HH12 ARG A 58 10.684 7.677 -4.751 1.00 0.00 H new ATOM 0 HH21 ARG A 58 10.315 5.736 -7.670 1.00 0.00 H new ATOM 0 HH22 ARG A 58 10.716 7.325 -7.010 1.00 0.00 H new ATOM 749 N PHE A 59 5.883 1.776 -3.292 1.00 0.00 N ATOM 750 CA PHE A 59 4.751 0.921 -3.644 1.00 0.00 C ATOM 751 C PHE A 59 4.764 0.614 -5.139 1.00 0.00 C ATOM 752 O PHE A 59 4.795 1.526 -5.967 1.00 0.00 O ATOM 753 CB PHE A 59 3.428 1.594 -3.257 1.00 0.00 C ATOM 754 CG PHE A 59 2.739 0.953 -2.080 1.00 0.00 C ATOM 755 CD1 PHE A 59 3.395 0.812 -0.865 1.00 0.00 C ATOM 756 CD2 PHE A 59 1.434 0.495 -2.187 1.00 0.00 C ATOM 757 CE1 PHE A 59 2.764 0.224 0.215 1.00 0.00 C ATOM 758 CE2 PHE A 59 0.799 -0.092 -1.108 1.00 0.00 C ATOM 759 CZ PHE A 59 1.464 -0.227 0.094 1.00 0.00 C ATOM 0 H PHE A 59 5.910 2.663 -3.795 1.00 0.00 H new ATOM 0 HA PHE A 59 4.841 -0.014 -3.091 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.618 2.642 -3.027 1.00 0.00 H new ATOM 0 HB3 PHE A 59 2.756 1.573 -4.115 1.00 0.00 H new ATOM 0 HD1 PHE A 59 4.410 1.166 -0.762 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.908 0.598 -3.124 1.00 0.00 H new ATOM 0 HE1 PHE A 59 3.287 0.117 1.154 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -0.217 -0.445 -1.206 1.00 0.00 H new ATOM 0 HZ PHE A 59 0.969 -0.684 0.938 1.00 0.00 H new ATOM 769 N ARG A 60 4.749 -0.673 -5.482 1.00 0.00 N ATOM 770 CA ARG A 60 4.766 -1.091 -6.880 1.00 0.00 C ATOM 771 C ARG A 60 3.581 -2.000 -7.195 1.00 0.00 C ATOM 772 O ARG A 60 3.425 -3.063 -6.590 1.00 0.00 O ATOM 773 CB ARG A 60 6.077 -1.811 -7.204 1.00 0.00 C ATOM 774 CG ARG A 60 7.248 -0.870 -7.439 1.00 0.00 C ATOM 775 CD ARG A 60 8.428 -1.594 -8.067 1.00 0.00 C ATOM 776 NE ARG A 60 8.757 -1.068 -9.392 1.00 0.00 N ATOM 777 CZ ARG A 60 9.922 -1.278 -10.010 1.00 0.00 C ATOM 778 NH1 ARG A 60 10.875 -2.000 -9.427 1.00 0.00 N ATOM 779 NH2 ARG A 60 10.135 -0.766 -11.218 1.00 0.00 N ATOM 0 H ARG A 60 4.725 -1.442 -4.812 1.00 0.00 H new ATOM 0 HA ARG A 60 4.687 -0.197 -7.499 1.00 0.00 H new ATOM 0 HB2 ARG A 60 6.323 -2.486 -6.384 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.933 -2.427 -8.092 1.00 0.00 H new ATOM 0 HG2 ARG A 60 6.934 -0.052 -8.088 1.00 0.00 H new ATOM 0 HG3 ARG A 60 7.555 -0.426 -6.492 1.00 0.00 H new ATOM 0 HD2 ARG A 60 9.297 -1.502 -7.415 1.00 0.00 H new ATOM 0 HD3 ARG A 60 8.200 -2.657 -8.146 1.00 0.00 H new ATOM 0 HE ARG A 60 8.054 -0.507 -9.873 1.00 0.00 H new ATOM 0 HH11 ARG A 60 10.719 -2.398 -8.501 1.00 0.00 H new ATOM 0 HH12 ARG A 60 11.762 -2.156 -9.906 1.00 0.00 H new ATOM 0 HH21 ARG A 60 9.409 -0.213 -11.673 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.025 -0.926 -11.690 1.00 0.00 H new ATOM 793 N PHE A 61 2.753 -1.576 -8.149 1.00 0.00 N ATOM 794 CA PHE A 61 1.584 -2.349 -8.554 1.00 0.00 C ATOM 795 C PHE A 61 1.870 -3.112 -9.846 1.00 0.00 C ATOM 796 O PHE A 61 1.739 -2.564 -10.943 1.00 0.00 O ATOM 797 CB PHE A 61 0.373 -1.426 -8.735 1.00 0.00 C ATOM 798 CG PHE A 61 -0.878 -2.134 -9.188 1.00 0.00 C ATOM 799 CD1 PHE A 61 -1.228 -3.369 -8.661 1.00 0.00 C ATOM 800 CD2 PHE A 61 -1.703 -1.561 -10.143 1.00 0.00 C ATOM 801 CE1 PHE A 61 -2.375 -4.016 -9.078 1.00 0.00 C ATOM 802 CE2 PHE A 61 -2.851 -2.204 -10.563 1.00 0.00 C ATOM 803 CZ PHE A 61 -3.188 -3.433 -10.031 1.00 0.00 C ATOM 0 H PHE A 61 2.872 -0.699 -8.656 1.00 0.00 H new ATOM 0 HA PHE A 61 1.357 -3.071 -7.770 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.170 -0.921 -7.791 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.624 -0.653 -9.462 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.596 -3.830 -7.916 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -1.445 -0.600 -10.564 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.636 -4.977 -8.659 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -3.485 -1.746 -11.307 1.00 0.00 H new ATOM 0 HZ PHE A 61 -4.085 -3.937 -10.359 1.00 0.00 H new ATOM 813 N ASP A 62 2.272 -4.377 -9.702 1.00 0.00 N ATOM 814 CA ASP A 62 2.593 -5.232 -10.848 1.00 0.00 C ATOM 815 C ASP A 62 3.622 -4.562 -11.766 1.00 0.00 C ATOM 816 O ASP A 62 3.509 -4.615 -12.993 1.00 0.00 O ATOM 817 CB ASP A 62 1.321 -5.577 -11.632 1.00 0.00 C ATOM 818 CG ASP A 62 1.084 -7.072 -11.711 1.00 0.00 C ATOM 819 OD1 ASP A 62 1.746 -7.736 -12.537 1.00 0.00 O ATOM 820 OD2 ASP A 62 0.240 -7.581 -10.944 1.00 0.00 O ATOM 0 H ASP A 62 2.384 -4.834 -8.797 1.00 0.00 H new ATOM 0 HA ASP A 62 3.031 -6.155 -10.468 1.00 0.00 H new ATOM 0 HB2 ASP A 62 0.463 -5.100 -11.158 1.00 0.00 H new ATOM 0 HB3 ASP A 62 1.396 -5.169 -12.640 1.00 0.00 H new ATOM 825 N GLY A 63 4.627 -3.931 -11.156 1.00 0.00 N ATOM 826 CA GLY A 63 5.663 -3.257 -11.922 1.00 0.00 C ATOM 827 C GLY A 63 5.305 -1.818 -12.268 1.00 0.00 C ATOM 828 O GLY A 63 5.801 -1.272 -13.254 1.00 0.00 O ATOM 0 H GLY A 63 4.741 -3.876 -10.144 1.00 0.00 H new ATOM 0 HA2 GLY A 63 6.593 -3.268 -11.353 1.00 0.00 H new ATOM 0 HA3 GLY A 63 5.846 -3.812 -12.842 1.00 0.00 H new ATOM 832 N GLN A 64 4.445 -1.203 -11.453 1.00 0.00 N ATOM 833 CA GLN A 64 4.023 0.177 -11.672 1.00 0.00 C ATOM 834 C GLN A 64 4.509 1.068 -10.531 1.00 0.00 C ATOM 835 O GLN A 64 3.852 1.166 -9.493 1.00 0.00 O ATOM 836 CB GLN A 64 2.497 0.248 -11.787 1.00 0.00 C ATOM 837 CG GLN A 64 1.978 1.590 -12.284 1.00 0.00 C ATOM 838 CD GLN A 64 0.462 1.647 -12.313 1.00 0.00 C ATOM 839 OE1 GLN A 64 -0.160 2.353 -11.517 1.00 0.00 O ATOM 840 NE2 GLN A 64 -0.141 0.901 -13.231 1.00 0.00 N ATOM 0 H GLN A 64 4.027 -1.643 -10.633 1.00 0.00 H new ATOM 0 HA GLN A 64 4.463 0.534 -12.603 1.00 0.00 H new ATOM 0 HB2 GLN A 64 2.157 -0.535 -12.464 1.00 0.00 H new ATOM 0 HB3 GLN A 64 2.059 0.039 -10.811 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.357 2.384 -11.641 1.00 0.00 H new ATOM 0 HG3 GLN A 64 2.366 1.779 -13.285 1.00 0.00 H new ATOM 0 HE21 GLN A 64 0.414 0.331 -13.870 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -1.159 0.898 -13.297 1.00 0.00 H new ATOM 849 N PRO A 65 5.680 1.721 -10.705 1.00 0.00 N ATOM 850 CA PRO A 65 6.263 2.602 -9.682 1.00 0.00 C ATOM 851 C PRO A 65 5.308 3.717 -9.259 1.00 0.00 C ATOM 852 O PRO A 65 5.253 4.776 -9.889 1.00 0.00 O ATOM 853 CB PRO A 65 7.501 3.190 -10.374 1.00 0.00 C ATOM 854 CG PRO A 65 7.846 2.205 -11.433 1.00 0.00 C ATOM 855 CD PRO A 65 6.535 1.642 -11.906 1.00 0.00 C ATOM 0 HA PRO A 65 6.490 2.060 -8.764 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.288 4.171 -10.800 1.00 0.00 H new ATOM 0 HB3 PRO A 65 8.324 3.319 -9.671 1.00 0.00 H new ATOM 0 HG2 PRO A 65 8.385 2.682 -12.251 1.00 0.00 H new ATOM 0 HG3 PRO A 65 8.492 1.419 -11.041 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.123 2.221 -12.732 1.00 0.00 H new ATOM 0 HD3 PRO A 65 6.641 0.616 -12.258 1.00 0.00 H new ATOM 863 N ILE A 66 4.555 3.468 -8.188 1.00 0.00 N ATOM 864 CA ILE A 66 3.598 4.446 -7.676 1.00 0.00 C ATOM 865 C ILE A 66 4.006 4.945 -6.289 1.00 0.00 C ATOM 866 O ILE A 66 4.869 4.355 -5.635 1.00 0.00 O ATOM 867 CB ILE A 66 2.167 3.864 -7.606 1.00 0.00 C ATOM 868 CG1 ILE A 66 2.135 2.594 -6.749 1.00 0.00 C ATOM 869 CG2 ILE A 66 1.647 3.572 -9.005 1.00 0.00 C ATOM 870 CD1 ILE A 66 0.742 2.190 -6.313 1.00 0.00 C ATOM 0 H ILE A 66 4.590 2.597 -7.659 1.00 0.00 H new ATOM 0 HA ILE A 66 3.602 5.282 -8.375 1.00 0.00 H new ATOM 0 HB ILE A 66 1.519 4.606 -7.139 1.00 0.00 H new ATOM 0 HG12 ILE A 66 2.582 1.775 -7.312 1.00 0.00 H new ATOM 0 HG13 ILE A 66 2.753 2.747 -5.864 1.00 0.00 H new ATOM 0 HG21 ILE A 66 0.639 3.163 -8.940 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.628 4.494 -9.586 1.00 0.00 H new ATOM 0 HG23 ILE A 66 2.301 2.849 -9.493 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.798 1.283 -5.711 1.00 0.00 H new ATOM 0 HD12 ILE A 66 0.299 2.992 -5.722 1.00 0.00 H new ATOM 0 HD13 ILE A 66 0.125 2.004 -7.192 1.00 0.00 H new ATOM 882 N ASN A 67 3.378 6.035 -5.850 1.00 0.00 N ATOM 883 CA ASN A 67 3.667 6.623 -4.542 1.00 0.00 C ATOM 884 C ASN A 67 2.491 6.422 -3.585 1.00 0.00 C ATOM 885 O ASN A 67 1.439 5.912 -3.980 1.00 0.00 O ATOM 886 CB ASN A 67 3.971 8.119 -4.685 1.00 0.00 C ATOM 887 CG ASN A 67 5.445 8.395 -4.910 1.00 0.00 C ATOM 888 OD1 ASN A 67 6.298 7.940 -4.145 1.00 0.00 O ATOM 889 ND2 ASN A 67 5.757 9.142 -5.963 1.00 0.00 N ATOM 0 H ASN A 67 2.663 6.530 -6.383 1.00 0.00 H new ATOM 0 HA ASN A 67 4.542 6.119 -4.130 1.00 0.00 H new ATOM 0 HB2 ASN A 67 3.398 8.525 -5.519 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.640 8.641 -3.787 1.00 0.00 H new ATOM 0 HD21 ASN A 67 6.733 9.359 -6.163 1.00 0.00 H new ATOM 0 HD22 ASN A 67 5.020 9.499 -6.571 1.00 0.00 H new ATOM 896 N GLU A 68 2.672 6.829 -2.327 1.00 0.00 N ATOM 897 CA GLU A 68 1.619 6.695 -1.315 1.00 0.00 C ATOM 898 C GLU A 68 0.403 7.573 -1.643 1.00 0.00 C ATOM 899 O GLU A 68 -0.670 7.388 -1.066 1.00 0.00 O ATOM 900 CB GLU A 68 2.150 7.043 0.082 1.00 0.00 C ATOM 901 CG GLU A 68 2.930 8.350 0.152 1.00 0.00 C ATOM 902 CD GLU A 68 4.431 8.137 0.112 1.00 0.00 C ATOM 903 OE1 GLU A 68 5.032 7.937 1.189 1.00 0.00 O ATOM 904 OE2 GLU A 68 5.006 8.168 -0.998 1.00 0.00 O ATOM 0 H GLU A 68 3.534 7.253 -1.984 1.00 0.00 H new ATOM 0 HA GLU A 68 1.300 5.653 -1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 68 1.309 7.098 0.773 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.792 6.232 0.426 1.00 0.00 H new ATOM 0 HG2 GLU A 68 2.635 8.990 -0.680 1.00 0.00 H new ATOM 0 HG3 GLU A 68 2.666 8.878 1.069 1.00 0.00 H new ATOM 911 N THR A 69 0.570 8.527 -2.566 1.00 0.00 N ATOM 912 CA THR A 69 -0.520 9.425 -2.954 1.00 0.00 C ATOM 913 C THR A 69 -1.323 8.873 -4.141 1.00 0.00 C ATOM 914 O THR A 69 -1.885 9.641 -4.927 1.00 0.00 O ATOM 915 CB THR A 69 0.037 10.808 -3.302 1.00 0.00 C ATOM 916 OG1 THR A 69 0.930 10.727 -4.400 1.00 0.00 O ATOM 917 CG2 THR A 69 0.778 11.465 -2.155 1.00 0.00 C ATOM 0 H THR A 69 1.448 8.696 -3.056 1.00 0.00 H new ATOM 0 HA THR A 69 -1.197 9.505 -2.103 1.00 0.00 H new ATOM 0 HB THR A 69 -0.835 11.416 -3.544 1.00 0.00 H new ATOM 0 HG1 THR A 69 1.274 11.621 -4.608 1.00 0.00 H new ATOM 0 HG21 THR A 69 1.146 12.441 -2.471 1.00 0.00 H new ATOM 0 HG22 THR A 69 0.102 11.588 -1.308 1.00 0.00 H new ATOM 0 HG23 THR A 69 1.620 10.839 -1.859 1.00 0.00 H new ATOM 925 N ASP A 70 -1.384 7.545 -4.265 1.00 0.00 N ATOM 926 CA ASP A 70 -2.123 6.908 -5.354 1.00 0.00 C ATOM 927 C ASP A 70 -3.633 7.010 -5.129 1.00 0.00 C ATOM 928 O ASP A 70 -4.077 7.356 -4.037 1.00 0.00 O ATOM 929 CB ASP A 70 -1.705 5.441 -5.486 1.00 0.00 C ATOM 930 CG ASP A 70 -1.730 4.951 -6.920 1.00 0.00 C ATOM 931 OD1 ASP A 70 -1.111 5.606 -7.785 1.00 0.00 O ATOM 932 OD2 ASP A 70 -2.368 3.910 -7.179 1.00 0.00 O ATOM 0 H ASP A 70 -0.931 6.892 -3.625 1.00 0.00 H new ATOM 0 HA ASP A 70 -1.884 7.432 -6.280 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -0.701 5.316 -5.081 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.370 4.823 -4.884 1.00 0.00 H new ATOM 937 N THR A 71 -4.410 6.698 -6.173 1.00 0.00 N ATOM 938 CA THR A 71 -5.876 6.745 -6.111 1.00 0.00 C ATOM 939 C THR A 71 -6.495 6.082 -7.350 1.00 0.00 C ATOM 940 O THR A 71 -7.261 5.131 -7.220 1.00 0.00 O ATOM 941 CB THR A 71 -6.390 8.190 -5.974 1.00 0.00 C ATOM 942 OG1 THR A 71 -6.117 8.713 -4.684 1.00 0.00 O ATOM 943 CG2 THR A 71 -7.885 8.316 -6.196 1.00 0.00 C ATOM 0 H THR A 71 -4.043 6.408 -7.079 1.00 0.00 H new ATOM 0 HA THR A 71 -6.182 6.191 -5.223 1.00 0.00 H new ATOM 0 HB THR A 71 -5.863 8.748 -6.747 1.00 0.00 H new ATOM 0 HG1 THR A 71 -5.462 8.142 -4.231 1.00 0.00 H new ATOM 0 HG21 THR A 71 -8.183 9.359 -6.085 1.00 0.00 H new ATOM 0 HG22 THR A 71 -8.134 7.972 -7.200 1.00 0.00 H new ATOM 0 HG23 THR A 71 -8.414 7.708 -5.463 1.00 0.00 H new ATOM 951 N PRO A 72 -6.179 6.575 -8.575 1.00 0.00 N ATOM 952 CA PRO A 72 -6.718 6.016 -9.827 1.00 0.00 C ATOM 953 C PRO A 72 -6.624 4.489 -9.883 1.00 0.00 C ATOM 954 O PRO A 72 -7.620 3.815 -10.145 1.00 0.00 O ATOM 955 CB PRO A 72 -5.850 6.654 -10.927 1.00 0.00 C ATOM 956 CG PRO A 72 -4.755 7.379 -10.214 1.00 0.00 C ATOM 957 CD PRO A 72 -5.290 7.710 -8.851 1.00 0.00 C ATOM 0 HA PRO A 72 -7.781 6.234 -9.933 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -5.445 5.894 -11.595 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -6.437 7.338 -11.540 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -3.861 6.760 -10.141 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -4.473 8.284 -10.752 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -4.494 7.791 -8.111 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -5.828 8.658 -8.845 1.00 0.00 H new ATOM 965 N ALA A 73 -5.432 3.944 -9.620 1.00 0.00 N ATOM 966 CA ALA A 73 -5.240 2.492 -9.626 1.00 0.00 C ATOM 967 C ALA A 73 -6.143 1.835 -8.585 1.00 0.00 C ATOM 968 O ALA A 73 -6.745 0.789 -8.835 1.00 0.00 O ATOM 969 CB ALA A 73 -3.785 2.139 -9.357 1.00 0.00 C ATOM 0 H ALA A 73 -4.593 4.482 -9.402 1.00 0.00 H new ATOM 0 HA ALA A 73 -5.508 2.116 -10.613 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -3.666 1.056 -9.366 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -3.155 2.580 -10.129 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -3.490 2.528 -8.382 1.00 0.00 H new ATOM 975 N GLN A 74 -6.237 2.472 -7.418 1.00 0.00 N ATOM 976 CA GLN A 74 -7.070 1.977 -6.327 1.00 0.00 C ATOM 977 C GLN A 74 -8.557 2.072 -6.682 1.00 0.00 C ATOM 978 O GLN A 74 -9.356 1.230 -6.269 1.00 0.00 O ATOM 979 CB GLN A 74 -6.782 2.773 -5.053 1.00 0.00 C ATOM 980 CG GLN A 74 -7.407 2.171 -3.805 1.00 0.00 C ATOM 981 CD GLN A 74 -6.499 2.268 -2.596 1.00 0.00 C ATOM 982 OE1 GLN A 74 -5.896 1.147 -2.218 1.00 0.00 O flip ATOM 983 NE2 GLN A 74 -6.338 3.337 -2.009 1.00 0.00 N flip ATOM 0 H GLN A 74 -5.742 3.338 -7.205 1.00 0.00 H new ATOM 0 HA GLN A 74 -6.829 0.927 -6.160 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -5.703 2.840 -4.913 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -7.151 3.791 -5.179 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -8.347 2.681 -3.591 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -7.647 1.124 -3.992 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -6.821 4.175 -2.333 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -5.721 3.386 -1.198 1.00 0.00 H new ATOM 992 N LEU A 75 -8.919 3.098 -7.456 1.00 0.00 N ATOM 993 CA LEU A 75 -10.302 3.303 -7.872 1.00 0.00 C ATOM 994 C LEU A 75 -10.678 2.318 -8.972 1.00 0.00 C ATOM 995 O LEU A 75 -11.793 1.795 -8.997 1.00 0.00 O ATOM 996 CB LEU A 75 -10.496 4.739 -8.371 1.00 0.00 C ATOM 997 CG LEU A 75 -11.810 5.407 -7.952 1.00 0.00 C ATOM 998 CD1 LEU A 75 -11.646 6.920 -7.888 1.00 0.00 C ATOM 999 CD2 LEU A 75 -12.931 5.026 -8.910 1.00 0.00 C ATOM 0 H LEU A 75 -8.268 3.801 -7.807 1.00 0.00 H new ATOM 0 HA LEU A 75 -10.950 3.134 -7.012 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -9.667 5.347 -8.009 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -10.439 4.739 -9.460 1.00 0.00 H new ATOM 0 HG LEU A 75 -12.075 5.051 -6.956 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -12.590 7.376 -7.589 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -10.875 7.172 -7.160 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -11.356 7.296 -8.869 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -13.857 5.509 -8.597 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -12.674 5.351 -9.918 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -13.065 3.944 -8.901 1.00 0.00 H new ATOM 1011 N GLU A 76 -9.732 2.072 -9.880 1.00 0.00 N ATOM 1012 CA GLU A 76 -9.951 1.151 -10.987 1.00 0.00 C ATOM 1013 C GLU A 76 -10.280 -0.253 -10.477 1.00 0.00 C ATOM 1014 O GLU A 76 -11.150 -0.932 -11.023 1.00 0.00 O ATOM 1015 CB GLU A 76 -8.718 1.104 -11.899 1.00 0.00 C ATOM 1016 CG GLU A 76 -9.059 1.015 -13.381 1.00 0.00 C ATOM 1017 CD GLU A 76 -8.192 1.914 -14.243 1.00 0.00 C ATOM 1018 OE1 GLU A 76 -8.156 3.136 -13.984 1.00 0.00 O ATOM 1019 OE2 GLU A 76 -7.553 1.395 -15.182 1.00 0.00 O ATOM 0 H GLU A 76 -8.807 2.501 -9.867 1.00 0.00 H new ATOM 0 HA GLU A 76 -10.802 1.515 -11.562 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -8.115 1.995 -11.726 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -8.105 0.246 -11.624 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.946 -0.017 -13.713 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -10.106 1.283 -13.524 1.00 0.00 H new ATOM 1026 N MET A 77 -9.578 -0.681 -9.426 1.00 0.00 N ATOM 1027 CA MET A 77 -9.795 -2.003 -8.841 1.00 0.00 C ATOM 1028 C MET A 77 -11.139 -2.075 -8.111 1.00 0.00 C ATOM 1029 O MET A 77 -11.858 -1.078 -8.008 1.00 0.00 O ATOM 1030 CB MET A 77 -8.654 -2.347 -7.877 1.00 0.00 C ATOM 1031 CG MET A 77 -7.332 -2.628 -8.573 1.00 0.00 C ATOM 1032 SD MET A 77 -7.429 -4.021 -9.715 1.00 0.00 S ATOM 1033 CE MET A 77 -6.979 -3.227 -11.257 1.00 0.00 C ATOM 0 H MET A 77 -8.855 -0.130 -8.963 1.00 0.00 H new ATOM 0 HA MET A 77 -9.812 -2.731 -9.652 1.00 0.00 H new ATOM 0 HB2 MET A 77 -8.519 -1.521 -7.178 1.00 0.00 H new ATOM 0 HB3 MET A 77 -8.938 -3.219 -7.288 1.00 0.00 H new ATOM 0 HG2 MET A 77 -7.017 -1.738 -9.118 1.00 0.00 H new ATOM 0 HG3 MET A 77 -6.567 -2.831 -7.823 1.00 0.00 H new ATOM 0 HE1 MET A 77 -6.994 -3.961 -12.062 1.00 0.00 H new ATOM 0 HE2 MET A 77 -7.691 -2.432 -11.478 1.00 0.00 H new ATOM 0 HE3 MET A 77 -5.978 -2.804 -11.170 1.00 0.00 H new ATOM 1043 N GLU A 78 -11.472 -3.264 -7.603 1.00 0.00 N ATOM 1044 CA GLU A 78 -12.731 -3.467 -6.881 1.00 0.00 C ATOM 1045 C GLU A 78 -12.500 -4.156 -5.535 1.00 0.00 C ATOM 1046 O GLU A 78 -13.032 -3.720 -4.513 1.00 0.00 O ATOM 1047 CB GLU A 78 -13.727 -4.275 -7.726 1.00 0.00 C ATOM 1048 CG GLU A 78 -13.109 -5.444 -8.483 1.00 0.00 C ATOM 1049 CD GLU A 78 -13.201 -5.279 -9.989 1.00 0.00 C ATOM 1050 OE1 GLU A 78 -12.601 -4.320 -10.520 1.00 0.00 O ATOM 1051 OE2 GLU A 78 -13.874 -6.108 -10.636 1.00 0.00 O ATOM 0 H GLU A 78 -10.890 -4.098 -7.678 1.00 0.00 H new ATOM 0 HA GLU A 78 -13.156 -2.482 -6.689 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -14.513 -4.656 -7.074 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -14.204 -3.606 -8.442 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -12.062 -5.545 -8.196 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -13.610 -6.367 -8.191 1.00 0.00 H new ATOM 1058 N ASP A 79 -11.707 -5.230 -5.536 1.00 0.00 N ATOM 1059 CA ASP A 79 -11.415 -5.964 -4.307 1.00 0.00 C ATOM 1060 C ASP A 79 -10.023 -6.591 -4.355 1.00 0.00 C ATOM 1061 O ASP A 79 -9.147 -6.229 -3.570 1.00 0.00 O ATOM 1062 CB ASP A 79 -12.469 -7.046 -4.064 1.00 0.00 C ATOM 1063 CG ASP A 79 -12.942 -7.079 -2.623 1.00 0.00 C ATOM 1064 OD1 ASP A 79 -12.082 -7.127 -1.716 1.00 0.00 O ATOM 1065 OD2 ASP A 79 -14.170 -7.057 -2.400 1.00 0.00 O ATOM 0 H ASP A 79 -11.259 -5.608 -6.371 1.00 0.00 H new ATOM 0 HA ASP A 79 -11.441 -5.253 -3.482 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -13.322 -6.872 -4.720 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -12.055 -8.019 -4.330 1.00 0.00 H new ATOM 1070 N GLU A 80 -9.830 -7.533 -5.278 1.00 0.00 N ATOM 1071 CA GLU A 80 -8.545 -8.214 -5.428 1.00 0.00 C ATOM 1072 C GLU A 80 -7.471 -7.252 -5.936 1.00 0.00 C ATOM 1073 O GLU A 80 -7.475 -6.869 -7.108 1.00 0.00 O ATOM 1074 CB GLU A 80 -8.683 -9.397 -6.390 1.00 0.00 C ATOM 1075 CG GLU A 80 -9.307 -10.634 -5.761 1.00 0.00 C ATOM 1076 CD GLU A 80 -8.564 -11.908 -6.120 1.00 0.00 C ATOM 1077 OE1 GLU A 80 -8.522 -12.253 -7.320 1.00 0.00 O ATOM 1078 OE2 GLU A 80 -8.026 -12.559 -5.201 1.00 0.00 O ATOM 0 H GLU A 80 -10.548 -7.842 -5.933 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.241 -8.582 -4.448 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -9.289 -9.090 -7.243 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -7.697 -9.656 -6.776 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -9.321 -10.519 -4.677 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -10.344 -10.719 -6.086 1.00 0.00 H new ATOM 1085 N ASP A 81 -6.554 -6.863 -5.050 1.00 0.00 N ATOM 1086 CA ASP A 81 -5.480 -5.944 -5.419 1.00 0.00 C ATOM 1087 C ASP A 81 -4.190 -6.271 -4.662 1.00 0.00 C ATOM 1088 O ASP A 81 -4.145 -6.204 -3.432 1.00 0.00 O ATOM 1089 CB ASP A 81 -5.921 -4.498 -5.154 1.00 0.00 C ATOM 1090 CG ASP A 81 -4.931 -3.463 -5.662 1.00 0.00 C ATOM 1091 OD1 ASP A 81 -4.159 -3.775 -6.593 1.00 0.00 O ATOM 1092 OD2 ASP A 81 -4.934 -2.334 -5.130 1.00 0.00 O ATOM 0 H ASP A 81 -6.534 -7.169 -4.077 1.00 0.00 H new ATOM 0 HA ASP A 81 -5.272 -6.059 -6.483 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -6.888 -4.328 -5.627 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -6.062 -4.360 -4.082 1.00 0.00 H new ATOM 1097 N THR A 82 -3.147 -6.639 -5.412 1.00 0.00 N ATOM 1098 CA THR A 82 -1.853 -6.993 -4.823 1.00 0.00 C ATOM 1099 C THR A 82 -0.761 -6.004 -5.235 1.00 0.00 C ATOM 1100 O THR A 82 -0.770 -5.482 -6.352 1.00 0.00 O ATOM 1101 CB THR A 82 -1.437 -8.413 -5.233 1.00 0.00 C ATOM 1102 OG1 THR A 82 -2.366 -8.983 -6.141 1.00 0.00 O ATOM 1103 CG2 THR A 82 -1.309 -9.357 -4.058 1.00 0.00 C ATOM 0 H THR A 82 -3.174 -6.699 -6.430 1.00 0.00 H new ATOM 0 HA THR A 82 -1.970 -6.951 -3.740 1.00 0.00 H new ATOM 0 HB THR A 82 -0.460 -8.296 -5.702 1.00 0.00 H new ATOM 0 HG1 THR A 82 -2.073 -9.886 -6.385 1.00 0.00 H new ATOM 0 HG21 THR A 82 -1.013 -10.344 -4.414 1.00 0.00 H new ATOM 0 HG22 THR A 82 -0.555 -8.979 -3.368 1.00 0.00 H new ATOM 0 HG23 THR A 82 -2.267 -9.430 -3.544 1.00 0.00 H new ATOM 1111 N ILE A 83 0.185 -5.762 -4.323 1.00 0.00 N ATOM 1112 CA ILE A 83 1.297 -4.843 -4.580 1.00 0.00 C ATOM 1113 C ILE A 83 2.575 -5.293 -3.869 1.00 0.00 C ATOM 1114 O ILE A 83 2.526 -6.082 -2.923 1.00 0.00 O ATOM 1115 CB ILE A 83 0.969 -3.403 -4.128 1.00 0.00 C ATOM 1116 CG1 ILE A 83 0.396 -3.395 -2.708 1.00 0.00 C ATOM 1117 CG2 ILE A 83 0.006 -2.741 -5.105 1.00 0.00 C ATOM 1118 CD1 ILE A 83 1.439 -3.150 -1.640 1.00 0.00 C ATOM 0 H ILE A 83 0.203 -6.191 -3.398 1.00 0.00 H new ATOM 0 HA ILE A 83 1.454 -4.856 -5.659 1.00 0.00 H new ATOM 0 HB ILE A 83 1.895 -2.828 -4.120 1.00 0.00 H new ATOM 0 HG12 ILE A 83 -0.372 -2.625 -2.639 1.00 0.00 H new ATOM 0 HG13 ILE A 83 -0.092 -4.350 -2.516 1.00 0.00 H new ATOM 0 HG21 ILE A 83 -0.213 -1.727 -4.769 1.00 0.00 H new ATOM 0 HG22 ILE A 83 0.460 -2.705 -6.095 1.00 0.00 H new ATOM 0 HG23 ILE A 83 -0.919 -3.316 -5.150 1.00 0.00 H new ATOM 0 HD11 ILE A 83 0.964 -3.157 -0.659 1.00 0.00 H new ATOM 0 HD12 ILE A 83 2.195 -3.934 -1.683 1.00 0.00 H new ATOM 0 HD13 ILE A 83 1.911 -2.182 -1.807 1.00 0.00 H new ATOM 1130 N ASP A 84 3.716 -4.773 -4.328 1.00 0.00 N ATOM 1131 CA ASP A 84 5.012 -5.104 -3.738 1.00 0.00 C ATOM 1132 C ASP A 84 5.652 -3.868 -3.111 1.00 0.00 C ATOM 1133 O ASP A 84 6.243 -3.039 -3.808 1.00 0.00 O ATOM 1134 CB ASP A 84 5.948 -5.693 -4.796 1.00 0.00 C ATOM 1135 CG ASP A 84 5.473 -7.037 -5.308 1.00 0.00 C ATOM 1136 OD1 ASP A 84 5.834 -8.065 -4.700 1.00 0.00 O ATOM 1137 OD2 ASP A 84 4.736 -7.059 -6.317 1.00 0.00 O ATOM 0 H ASP A 84 3.767 -4.119 -5.109 1.00 0.00 H new ATOM 0 HA ASP A 84 4.847 -5.847 -2.958 1.00 0.00 H new ATOM 0 HB2 ASP A 84 6.030 -4.998 -5.632 1.00 0.00 H new ATOM 0 HB3 ASP A 84 6.947 -5.801 -4.373 1.00 0.00 H new ATOM 1142 N VAL A 85 5.535 -3.750 -1.790 1.00 0.00 N ATOM 1143 CA VAL A 85 6.104 -2.616 -1.070 1.00 0.00 C ATOM 1144 C VAL A 85 7.605 -2.809 -0.848 1.00 0.00 C ATOM 1145 O VAL A 85 8.032 -3.710 -0.123 1.00 0.00 O ATOM 1146 CB VAL A 85 5.393 -2.380 0.284 1.00 0.00 C ATOM 1147 CG1 VAL A 85 5.576 -3.566 1.222 1.00 0.00 C ATOM 1148 CG2 VAL A 85 5.893 -1.096 0.929 1.00 0.00 C ATOM 0 H VAL A 85 5.052 -4.426 -1.198 1.00 0.00 H new ATOM 0 HA VAL A 85 5.949 -1.733 -1.689 1.00 0.00 H new ATOM 0 HB VAL A 85 4.325 -2.277 0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 85 5.064 -3.367 2.164 1.00 0.00 H new ATOM 0 HG12 VAL A 85 5.157 -4.461 0.763 1.00 0.00 H new ATOM 0 HG13 VAL A 85 6.638 -3.719 1.412 1.00 0.00 H new ATOM 0 HG21 VAL A 85 5.383 -0.944 1.880 1.00 0.00 H new ATOM 0 HG22 VAL A 85 6.967 -1.169 1.100 1.00 0.00 H new ATOM 0 HG23 VAL A 85 5.688 -0.253 0.269 1.00 0.00 H new ATOM 1158 N PHE A 86 8.401 -1.958 -1.491 1.00 0.00 N ATOM 1159 CA PHE A 86 9.855 -2.031 -1.382 1.00 0.00 C ATOM 1160 C PHE A 86 10.396 -0.921 -0.481 1.00 0.00 C ATOM 1161 O PHE A 86 10.121 0.258 -0.705 1.00 0.00 O ATOM 1162 CB PHE A 86 10.489 -1.935 -2.773 1.00 0.00 C ATOM 1163 CG PHE A 86 10.089 -3.051 -3.704 1.00 0.00 C ATOM 1164 CD1 PHE A 86 9.859 -4.332 -3.222 1.00 0.00 C ATOM 1165 CD2 PHE A 86 9.945 -2.817 -5.062 1.00 0.00 C ATOM 1166 CE1 PHE A 86 9.493 -5.354 -4.075 1.00 0.00 C ATOM 1167 CE2 PHE A 86 9.581 -3.838 -5.921 1.00 0.00 C ATOM 1168 CZ PHE A 86 9.354 -5.107 -5.427 1.00 0.00 C ATOM 0 H PHE A 86 8.062 -1.208 -2.094 1.00 0.00 H new ATOM 0 HA PHE A 86 10.116 -2.989 -0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 86 10.211 -0.982 -3.223 1.00 0.00 H new ATOM 0 HB3 PHE A 86 11.574 -1.934 -2.668 1.00 0.00 H new ATOM 0 HD1 PHE A 86 9.968 -4.532 -2.166 1.00 0.00 H new ATOM 0 HD2 PHE A 86 10.119 -1.826 -5.454 1.00 0.00 H new ATOM 0 HE1 PHE A 86 9.316 -6.346 -3.686 1.00 0.00 H new ATOM 0 HE2 PHE A 86 9.474 -3.643 -6.978 1.00 0.00 H new ATOM 0 HZ PHE A 86 9.068 -5.905 -6.096 1.00 0.00 H new ATOM 1178 N GLN A 87 11.166 -1.304 0.538 1.00 0.00 N ATOM 1179 CA GLN A 87 11.744 -0.337 1.470 1.00 0.00 C ATOM 1180 C GLN A 87 13.055 0.232 0.932 1.00 0.00 C ATOM 1181 O GLN A 87 14.004 -0.509 0.669 1.00 0.00 O ATOM 1182 CB GLN A 87 11.981 -0.987 2.838 1.00 0.00 C ATOM 1183 CG GLN A 87 12.290 0.012 3.945 1.00 0.00 C ATOM 1184 CD GLN A 87 12.880 -0.646 5.179 1.00 0.00 C ATOM 1185 OE1 GLN A 87 13.982 -0.305 5.610 1.00 0.00 O ATOM 1186 NE2 GLN A 87 12.149 -1.594 5.756 1.00 0.00 N ATOM 0 H GLN A 87 11.403 -2.276 0.738 1.00 0.00 H new ATOM 0 HA GLN A 87 11.034 0.482 1.582 1.00 0.00 H new ATOM 0 HB2 GLN A 87 11.097 -1.561 3.115 1.00 0.00 H new ATOM 0 HB3 GLN A 87 12.807 -1.693 2.757 1.00 0.00 H new ATOM 0 HG2 GLN A 87 12.987 0.761 3.569 1.00 0.00 H new ATOM 0 HG3 GLN A 87 11.376 0.538 4.220 1.00 0.00 H new ATOM 0 HE21 GLN A 87 11.241 -1.846 5.366 1.00 0.00 H new ATOM 0 HE22 GLN A 87 12.496 -2.070 6.589 1.00 0.00 H new