USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=18 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 49 MET CE :methyl -153:sc= -3.77 (180deg=-1.63) USER MOD Set 1.2: A 64 CYS SG : rot -70:sc= -2.24 USER MOD Set 1.3: A 77 SER OG : rot 94:sc= -0.356 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -105:sc= 0.76 (180deg=0.0307) USER MOD Single : A 34 ASN : amide:sc= -4.12 K(o=-4.1,f=-6.5!) USER MOD Single : A 35 THR OG1 : rot 142:sc= 1.25 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 46 SER OG : rot 180:sc= -1.02 USER MOD Single : A 48 GLN :FLIP amide:sc= -0.42 F(o=-1.2,f=-0.42) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 51 THR OG1 : rot 70:sc= 0.344 USER MOD Single : A 54 SER OG : rot -103:sc= 0.949 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= -0.718 K(o=-0.72,f=-3) USER MOD Single : A 78 LYS NZ :NH3+ 155:sc= 0.554 (180deg=0.373) USER MOD Single : A 85 TYR OH : rot 180:sc= -0.573 USER MOD Single : A 86 THR OG1 : rot -48:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 25 -1.912 4.544 -15.275 1.00 0.00 N ATOM 2 CA ASP A 25 -1.747 3.309 -14.465 1.00 0.00 C ATOM 3 C ASP A 25 -1.086 3.612 -13.125 1.00 0.00 C ATOM 4 O ASP A 25 0.140 3.671 -13.026 1.00 0.00 O ATOM 5 CB ASP A 25 -0.898 2.315 -15.259 1.00 0.00 C ATOM 6 CG ASP A 25 -0.775 0.974 -14.562 1.00 0.00 C ATOM 7 OD1 ASP A 25 -1.773 0.525 -13.960 1.00 0.00 O ATOM 8 OD2 ASP A 25 0.318 0.373 -14.617 1.00 0.00 O ATOM 0 HA ASP A 25 -2.729 2.884 -14.258 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.340 2.170 -16.245 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.096 2.733 -15.414 1.00 0.00 H new ATOM 15 N VAL A 26 -1.905 3.806 -12.097 1.00 0.00 N ATOM 16 CA VAL A 26 -1.396 4.103 -10.764 1.00 0.00 C ATOM 17 C VAL A 26 -0.577 2.938 -10.217 1.00 0.00 C ATOM 18 O VAL A 26 -0.718 1.801 -10.665 1.00 0.00 O ATOM 19 CB VAL A 26 -2.541 4.417 -9.782 1.00 0.00 C ATOM 20 CG1 VAL A 26 -1.983 4.893 -8.449 1.00 0.00 C ATOM 21 CG2 VAL A 26 -3.484 5.453 -10.374 1.00 0.00 C ATOM 0 H VAL A 26 -2.922 3.763 -12.161 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.757 4.981 -10.858 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.108 3.502 -9.608 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.805 5.110 -7.767 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.352 4.115 -8.020 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.392 5.795 -8.604 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.286 5.662 -9.666 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.933 6.371 -10.579 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.909 5.070 -11.302 1.00 0.00 H new ATOM 31 N MET A 27 0.282 3.232 -9.246 1.00 0.00 N ATOM 32 CA MET A 27 1.126 2.212 -8.637 1.00 0.00 C ATOM 33 C MET A 27 1.394 2.535 -7.171 1.00 0.00 C ATOM 34 O MET A 27 1.584 3.694 -6.805 1.00 0.00 O ATOM 35 CB MET A 27 2.444 2.094 -9.405 1.00 0.00 C ATOM 36 CG MET A 27 2.712 0.695 -9.940 1.00 0.00 C ATOM 37 SD MET A 27 3.297 0.701 -11.646 1.00 0.00 S ATOM 38 CE MET A 27 2.499 -0.771 -12.281 1.00 0.00 C ATOM 0 H MET A 27 0.411 4.169 -8.864 1.00 0.00 H new ATOM 0 HA MET A 27 0.602 1.257 -8.684 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.434 2.797 -10.238 1.00 0.00 H new ATOM 0 HB3 MET A 27 3.264 2.387 -8.750 1.00 0.00 H new ATOM 0 HG2 MET A 27 3.453 0.205 -9.308 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.798 0.105 -9.876 1.00 0.00 H new ATOM 0 HE1 MET A 27 2.764 -0.905 -13.330 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.829 -1.639 -11.710 1.00 0.00 H new ATOM 0 HE3 MET A 27 1.418 -0.667 -12.190 1.00 0.00 H new ATOM 48 N TRP A 28 1.398 1.502 -6.333 1.00 0.00 N ATOM 49 CA TRP A 28 1.632 1.682 -4.901 1.00 0.00 C ATOM 50 C TRP A 28 2.684 0.707 -4.377 1.00 0.00 C ATOM 51 O TRP A 28 3.303 -0.027 -5.141 1.00 0.00 O ATOM 52 CB TRP A 28 0.326 1.497 -4.127 1.00 0.00 C ATOM 53 CG TRP A 28 -0.759 2.436 -4.552 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.404 2.456 -5.755 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.326 3.497 -3.774 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.339 3.463 -5.773 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.310 4.116 -4.569 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.099 3.982 -2.484 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -3.063 5.195 -4.114 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -1.847 5.053 -2.034 1.00 0.00 C ATOM 61 CH2 TRP A 28 -2.820 5.650 -2.846 1.00 0.00 C ATOM 0 H TRP A 28 1.243 0.535 -6.618 1.00 0.00 H new ATOM 0 HA TRP A 28 2.005 2.695 -4.752 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.021 0.472 -4.256 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.520 1.637 -3.064 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.208 1.779 -6.573 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.954 3.688 -6.555 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.352 3.528 -1.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.813 5.657 -4.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.679 5.437 -1.039 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.389 6.485 -2.464 1.00 0.00 H new ATOM 72 N GLU A 29 2.870 0.713 -3.060 1.00 0.00 N ATOM 73 CA GLU A 29 3.829 -0.166 -2.399 1.00 0.00 C ATOM 74 C GLU A 29 3.385 -0.419 -0.962 1.00 0.00 C ATOM 75 O GLU A 29 2.868 0.482 -0.307 1.00 0.00 O ATOM 76 CB GLU A 29 5.232 0.445 -2.411 1.00 0.00 C ATOM 77 CG GLU A 29 5.306 1.818 -1.766 1.00 0.00 C ATOM 78 CD GLU A 29 6.194 2.779 -2.533 1.00 0.00 C ATOM 79 OE1 GLU A 29 7.432 2.675 -2.403 1.00 0.00 O ATOM 80 OE2 GLU A 29 5.652 3.633 -3.265 1.00 0.00 O ATOM 0 H GLU A 29 2.361 1.326 -2.423 1.00 0.00 H new ATOM 0 HA GLU A 29 3.865 -1.110 -2.943 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.916 -0.227 -1.893 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.578 0.519 -3.442 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.302 2.236 -1.695 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.682 1.717 -0.748 1.00 0.00 H new ATOM 87 N TYR A 30 3.573 -1.642 -0.476 1.00 0.00 N ATOM 88 CA TYR A 30 3.165 -1.983 0.882 1.00 0.00 C ATOM 89 C TYR A 30 4.332 -2.520 1.706 1.00 0.00 C ATOM 90 O TYR A 30 5.171 -3.273 1.207 1.00 0.00 O ATOM 91 CB TYR A 30 2.036 -3.016 0.850 1.00 0.00 C ATOM 92 CG TYR A 30 2.450 -4.355 0.283 1.00 0.00 C ATOM 93 CD1 TYR A 30 3.252 -5.224 1.013 1.00 0.00 C ATOM 94 CD2 TYR A 30 2.037 -4.752 -0.983 1.00 0.00 C ATOM 95 CE1 TYR A 30 3.630 -6.449 0.497 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.411 -5.975 -1.506 1.00 0.00 C ATOM 97 CZ TYR A 30 3.207 -6.820 -0.762 1.00 0.00 C ATOM 98 OH TYR A 30 3.581 -8.040 -1.278 1.00 0.00 O ATOM 0 H TYR A 30 4.001 -2.407 -0.997 1.00 0.00 H new ATOM 0 HA TYR A 30 2.811 -1.068 1.357 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.660 -3.161 1.863 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.211 -2.620 0.258 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.585 -4.937 2.000 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.413 -4.093 -1.568 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.254 -7.113 1.077 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.082 -6.267 -2.492 1.00 0.00 H new ATOM 0 HH TYR A 30 3.198 -8.147 -2.174 1.00 0.00 H new ATOM 108 N LYS A 31 4.363 -2.138 2.980 1.00 0.00 N ATOM 109 CA LYS A 31 5.403 -2.583 3.897 1.00 0.00 C ATOM 110 C LYS A 31 4.773 -3.119 5.178 1.00 0.00 C ATOM 111 O LYS A 31 4.035 -2.409 5.861 1.00 0.00 O ATOM 112 CB LYS A 31 6.367 -1.439 4.223 1.00 0.00 C ATOM 113 CG LYS A 31 7.568 -1.870 5.048 1.00 0.00 C ATOM 114 CD LYS A 31 8.642 -0.795 5.074 1.00 0.00 C ATOM 115 CE LYS A 31 8.384 0.224 6.172 1.00 0.00 C ATOM 116 NZ LYS A 31 8.925 1.568 5.822 1.00 0.00 N ATOM 0 H LYS A 31 3.673 -1.516 3.401 1.00 0.00 H new ATOM 0 HA LYS A 31 5.969 -3.380 3.416 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.718 -0.994 3.292 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.826 -0.662 4.763 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.250 -2.092 6.067 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.983 -2.790 4.636 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.617 -1.257 5.227 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.676 -0.290 4.109 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.312 0.300 6.352 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.839 -0.120 7.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.793 1.745 6.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.141 1.601 4.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.219 2.297 6.050 1.00 0.00 H new ATOM 130 N TRP A 32 5.060 -4.377 5.497 1.00 0.00 N ATOM 131 CA TRP A 32 4.511 -5.008 6.692 1.00 0.00 C ATOM 132 C TRP A 32 4.819 -4.183 7.936 1.00 0.00 C ATOM 133 O TRP A 32 3.933 -3.905 8.745 1.00 0.00 O ATOM 134 CB TRP A 32 5.080 -6.418 6.854 1.00 0.00 C ATOM 135 CG TRP A 32 4.631 -7.371 5.788 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.416 -7.986 4.855 1.00 0.00 C ATOM 137 CD2 TRP A 32 3.293 -7.820 5.548 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.648 -8.791 4.050 1.00 0.00 N ATOM 139 CE2 TRP A 32 3.341 -8.707 4.454 1.00 0.00 C ATOM 140 CE3 TRP A 32 2.060 -7.561 6.151 1.00 0.00 C ATOM 141 CZ2 TRP A 32 2.203 -9.333 3.953 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.931 -8.183 5.652 1.00 0.00 C ATOM 143 CH2 TRP A 32 1.009 -9.061 4.563 1.00 0.00 C ATOM 0 H TRP A 32 5.670 -4.980 4.944 1.00 0.00 H new ATOM 0 HA TRP A 32 3.429 -5.067 6.575 1.00 0.00 H new ATOM 0 HB2 TRP A 32 6.169 -6.365 6.847 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.786 -6.810 7.828 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.484 -7.858 4.764 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.994 -9.359 3.277 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.990 -6.887 6.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 2.261 -10.009 3.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.028 -7.989 6.109 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.109 -9.533 4.198 1.00 0.00 H new ATOM 154 N GLU A 33 6.080 -3.799 8.081 1.00 0.00 N ATOM 155 CA GLU A 33 6.510 -3.006 9.228 1.00 0.00 C ATOM 156 C GLU A 33 6.572 -1.524 8.874 1.00 0.00 C ATOM 157 O GLU A 33 6.192 -1.120 7.776 1.00 0.00 O ATOM 158 CB GLU A 33 7.879 -3.486 9.719 1.00 0.00 C ATOM 159 CG GLU A 33 7.949 -3.685 11.224 1.00 0.00 C ATOM 160 CD GLU A 33 6.945 -4.704 11.725 1.00 0.00 C ATOM 161 OE1 GLU A 33 7.231 -5.916 11.627 1.00 0.00 O ATOM 162 OE2 GLU A 33 5.874 -4.290 12.216 1.00 0.00 O ATOM 0 H GLU A 33 6.824 -4.023 7.420 1.00 0.00 H new ATOM 0 HA GLU A 33 5.779 -3.137 10.025 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.124 -4.426 9.225 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.637 -2.762 9.421 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.954 -4.006 11.498 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.772 -2.731 11.721 1.00 0.00 H new ATOM 169 N ASN A 34 7.055 -0.718 9.814 1.00 0.00 N ATOM 170 CA ASN A 34 7.171 0.721 9.604 1.00 0.00 C ATOM 171 C ASN A 34 8.570 1.206 9.964 1.00 0.00 C ATOM 172 O ASN A 34 8.739 2.285 10.535 1.00 0.00 O ATOM 173 CB ASN A 34 6.127 1.466 10.439 1.00 0.00 C ATOM 174 CG ASN A 34 4.745 0.857 10.317 1.00 0.00 C ATOM 175 OD1 ASN A 34 4.386 0.307 9.275 1.00 0.00 O ATOM 176 ND2 ASN A 34 3.959 0.951 11.383 1.00 0.00 N ATOM 0 H ASN A 34 7.373 -1.037 10.729 1.00 0.00 H new ATOM 0 HA ASN A 34 6.993 0.928 8.549 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.432 1.460 11.485 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.090 2.509 10.123 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.018 0.559 11.359 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.297 1.415 12.226 1.00 0.00 H new ATOM 183 N THR A 35 9.571 0.399 9.630 1.00 0.00 N ATOM 184 CA THR A 35 10.959 0.739 9.918 1.00 0.00 C ATOM 185 C THR A 35 11.689 1.172 8.652 1.00 0.00 C ATOM 186 O THR A 35 11.150 1.078 7.549 1.00 0.00 O ATOM 187 CB THR A 35 11.682 -0.456 10.545 1.00 0.00 C ATOM 188 OG1 THR A 35 12.212 -1.309 9.544 1.00 0.00 O ATOM 189 CG2 THR A 35 10.795 -1.296 11.434 1.00 0.00 C ATOM 0 H THR A 35 9.446 -0.497 9.159 1.00 0.00 H new ATOM 0 HA THR A 35 10.960 1.570 10.623 1.00 0.00 H new ATOM 0 HB THR A 35 12.474 -0.020 11.154 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.085 -1.649 9.833 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.372 -2.125 11.845 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.411 -0.682 12.249 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.962 -1.688 10.851 1.00 0.00 H new ATOM 197 N GLY A 36 12.924 1.632 8.818 1.00 0.00 N ATOM 198 CA GLY A 36 13.713 2.056 7.679 1.00 0.00 C ATOM 199 C GLY A 36 14.420 0.893 7.005 1.00 0.00 C ATOM 200 O GLY A 36 15.100 1.073 5.995 1.00 0.00 O ATOM 0 H GLY A 36 13.392 1.718 9.720 1.00 0.00 H new ATOM 0 HA2 GLY A 36 13.066 2.554 6.956 1.00 0.00 H new ATOM 0 HA3 GLY A 36 14.452 2.789 8.004 1.00 0.00 H new ATOM 204 N ASP A 37 14.260 -0.304 7.568 1.00 0.00 N ATOM 205 CA ASP A 37 14.886 -1.499 7.019 1.00 0.00 C ATOM 206 C ASP A 37 13.837 -2.457 6.461 1.00 0.00 C ATOM 207 O ASP A 37 14.123 -3.239 5.554 1.00 0.00 O ATOM 208 CB ASP A 37 15.718 -2.204 8.092 1.00 0.00 C ATOM 209 CG ASP A 37 16.551 -3.337 7.525 1.00 0.00 C ATOM 210 OD1 ASP A 37 17.102 -3.173 6.416 1.00 0.00 O ATOM 211 OD2 ASP A 37 16.653 -4.389 8.191 1.00 0.00 O ATOM 0 H ASP A 37 13.701 -0.469 8.405 1.00 0.00 H new ATOM 0 HA ASP A 37 15.542 -1.192 6.204 1.00 0.00 H new ATOM 0 HB2 ASP A 37 16.375 -1.479 8.573 1.00 0.00 H new ATOM 0 HB3 ASP A 37 15.055 -2.595 8.864 1.00 0.00 H new ATOM 216 N ALA A 38 12.621 -2.394 7.007 1.00 0.00 N ATOM 217 CA ALA A 38 11.532 -3.258 6.559 1.00 0.00 C ATOM 218 C ALA A 38 11.468 -3.329 5.035 1.00 0.00 C ATOM 219 O ALA A 38 11.888 -2.400 4.345 1.00 0.00 O ATOM 220 CB ALA A 38 10.203 -2.766 7.115 1.00 0.00 C ATOM 0 H ALA A 38 12.368 -1.754 7.759 1.00 0.00 H new ATOM 0 HA ALA A 38 11.728 -4.262 6.936 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.401 -3.420 6.773 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.239 -2.775 8.204 1.00 0.00 H new ATOM 0 HB3 ALA A 38 10.017 -1.750 6.767 1.00 0.00 H new ATOM 226 N GLU A 39 10.944 -4.434 4.517 1.00 0.00 N ATOM 227 CA GLU A 39 10.828 -4.623 3.078 1.00 0.00 C ATOM 228 C GLU A 39 10.039 -3.484 2.445 1.00 0.00 C ATOM 229 O GLU A 39 9.627 -2.546 3.126 1.00 0.00 O ATOM 230 CB GLU A 39 10.153 -5.962 2.772 1.00 0.00 C ATOM 231 CG GLU A 39 8.918 -6.229 3.616 1.00 0.00 C ATOM 232 CD GLU A 39 7.754 -6.754 2.800 1.00 0.00 C ATOM 233 OE1 GLU A 39 7.069 -5.936 2.148 1.00 0.00 O ATOM 234 OE2 GLU A 39 7.526 -7.981 2.812 1.00 0.00 O ATOM 0 H GLU A 39 10.593 -5.213 5.074 1.00 0.00 H new ATOM 0 HA GLU A 39 11.832 -4.626 2.652 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.875 -5.986 1.718 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.872 -6.766 2.931 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.165 -6.950 4.395 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.619 -5.308 4.117 1.00 0.00 H new ATOM 241 N LEU A 40 9.832 -3.575 1.139 1.00 0.00 N ATOM 242 CA LEU A 40 9.091 -2.551 0.413 1.00 0.00 C ATOM 243 C LEU A 40 8.583 -3.085 -0.920 1.00 0.00 C ATOM 244 O LEU A 40 9.179 -2.839 -1.969 1.00 0.00 O ATOM 245 CB LEU A 40 9.969 -1.321 0.182 1.00 0.00 C ATOM 246 CG LEU A 40 9.229 0.018 0.219 1.00 0.00 C ATOM 247 CD1 LEU A 40 8.147 0.057 -0.848 1.00 0.00 C ATOM 248 CD2 LEU A 40 8.632 0.260 1.598 1.00 0.00 C ATOM 0 H LEU A 40 10.166 -4.346 0.560 1.00 0.00 H new ATOM 0 HA LEU A 40 8.231 -2.266 1.019 1.00 0.00 H new ATOM 0 HB2 LEU A 40 10.754 -1.306 0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.461 -1.421 -0.786 1.00 0.00 H new ATOM 0 HG LEU A 40 9.944 0.814 0.012 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.631 1.016 -0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.601 -0.070 -1.831 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.433 -0.747 -0.671 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.110 1.217 1.606 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.930 -0.539 1.836 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.429 0.276 2.342 1.00 0.00 H new ATOM 260 N TYR A 41 7.471 -3.805 -0.870 1.00 0.00 N ATOM 261 CA TYR A 41 6.866 -4.365 -2.071 1.00 0.00 C ATOM 262 C TYR A 41 5.555 -3.655 -2.375 1.00 0.00 C ATOM 263 O TYR A 41 5.341 -2.524 -1.943 1.00 0.00 O ATOM 264 CB TYR A 41 6.626 -5.869 -1.905 1.00 0.00 C ATOM 265 CG TYR A 41 7.745 -6.598 -1.194 1.00 0.00 C ATOM 266 CD1 TYR A 41 9.070 -6.209 -1.355 1.00 0.00 C ATOM 267 CD2 TYR A 41 7.476 -7.679 -0.364 1.00 0.00 C ATOM 268 CE1 TYR A 41 10.093 -6.876 -0.708 1.00 0.00 C ATOM 269 CE2 TYR A 41 8.493 -8.351 0.287 1.00 0.00 C ATOM 270 CZ TYR A 41 9.799 -7.945 0.112 1.00 0.00 C ATOM 271 OH TYR A 41 10.816 -8.612 0.756 1.00 0.00 O ATOM 0 H TYR A 41 6.968 -4.016 -0.008 1.00 0.00 H new ATOM 0 HA TYR A 41 7.552 -4.216 -2.905 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.699 -6.019 -1.351 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.485 -6.314 -2.890 1.00 0.00 H new ATOM 0 HD1 TYR A 41 9.304 -5.372 -1.996 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.454 -8.000 -0.225 1.00 0.00 H new ATOM 0 HE1 TYR A 41 11.117 -6.562 -0.844 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.266 -9.189 0.929 1.00 0.00 H new ATOM 0 HH TYR A 41 10.440 -9.339 1.296 1.00 0.00 H new ATOM 281 N GLY A 42 4.681 -4.323 -3.114 1.00 0.00 N ATOM 282 CA GLY A 42 3.402 -3.740 -3.450 1.00 0.00 C ATOM 283 C GLY A 42 3.407 -2.905 -4.720 1.00 0.00 C ATOM 284 O GLY A 42 2.454 -2.164 -4.952 1.00 0.00 O ATOM 0 H GLY A 42 4.837 -5.260 -3.487 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.669 -4.540 -3.558 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.072 -3.115 -2.620 1.00 0.00 H new ATOM 288 N PRO A 43 4.441 -2.995 -5.586 1.00 0.00 N ATOM 289 CA PRO A 43 4.477 -2.216 -6.825 1.00 0.00 C ATOM 290 C PRO A 43 3.451 -2.710 -7.839 1.00 0.00 C ATOM 291 O PRO A 43 3.788 -3.030 -8.980 1.00 0.00 O ATOM 292 CB PRO A 43 5.898 -2.422 -7.346 1.00 0.00 C ATOM 293 CG PRO A 43 6.329 -3.723 -6.771 1.00 0.00 C ATOM 294 CD PRO A 43 5.633 -3.854 -5.443 1.00 0.00 C ATOM 0 HA PRO A 43 4.231 -1.168 -6.656 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.920 -2.444 -8.436 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.556 -1.613 -7.030 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.062 -4.547 -7.432 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.411 -3.753 -6.646 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.359 -4.888 -5.235 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.270 -3.522 -4.623 1.00 0.00 H new ATOM 302 N PHE A 44 2.197 -2.766 -7.409 1.00 0.00 N ATOM 303 CA PHE A 44 1.106 -3.214 -8.259 1.00 0.00 C ATOM 304 C PHE A 44 0.050 -2.121 -8.372 1.00 0.00 C ATOM 305 O PHE A 44 0.054 -1.163 -7.599 1.00 0.00 O ATOM 306 CB PHE A 44 0.490 -4.498 -7.699 1.00 0.00 C ATOM 307 CG PHE A 44 1.507 -5.465 -7.154 1.00 0.00 C ATOM 308 CD1 PHE A 44 1.979 -5.334 -5.858 1.00 0.00 C ATOM 309 CD2 PHE A 44 1.992 -6.500 -7.937 1.00 0.00 C ATOM 310 CE1 PHE A 44 2.914 -6.217 -5.352 1.00 0.00 C ATOM 311 CE2 PHE A 44 2.929 -7.386 -7.436 1.00 0.00 C ATOM 312 CZ PHE A 44 3.390 -7.243 -6.141 1.00 0.00 C ATOM 0 H PHE A 44 1.910 -2.503 -6.466 1.00 0.00 H new ATOM 0 HA PHE A 44 1.498 -3.425 -9.254 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.213 -4.239 -6.908 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.082 -4.990 -8.486 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.612 -4.532 -5.235 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.635 -6.616 -8.950 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.272 -6.104 -4.339 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.300 -8.189 -8.056 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.122 -7.933 -5.748 1.00 0.00 H new ATOM 322 N THR A 45 -0.844 -2.263 -9.338 1.00 0.00 N ATOM 323 CA THR A 45 -1.897 -1.276 -9.546 1.00 0.00 C ATOM 324 C THR A 45 -2.784 -1.162 -8.315 1.00 0.00 C ATOM 325 O THR A 45 -3.035 -2.152 -7.628 1.00 0.00 O ATOM 326 CB THR A 45 -2.742 -1.642 -10.768 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.665 -2.668 -10.451 1.00 0.00 O ATOM 328 CG2 THR A 45 -1.920 -2.112 -11.949 1.00 0.00 C ATOM 0 H THR A 45 -0.864 -3.048 -9.989 1.00 0.00 H new ATOM 0 HA THR A 45 -1.423 -0.310 -9.722 1.00 0.00 H new ATOM 0 HB THR A 45 -3.255 -0.722 -11.048 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.197 -2.886 -11.245 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.582 -2.355 -12.780 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.233 -1.322 -12.252 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.352 -2.999 -11.667 1.00 0.00 H new ATOM 336 N SER A 46 -3.263 0.052 -8.042 1.00 0.00 N ATOM 337 CA SER A 46 -4.133 0.290 -6.893 1.00 0.00 C ATOM 338 C SER A 46 -5.220 -0.778 -6.825 1.00 0.00 C ATOM 339 O SER A 46 -5.684 -1.146 -5.746 1.00 0.00 O ATOM 340 CB SER A 46 -4.767 1.682 -6.977 1.00 0.00 C ATOM 341 OG SER A 46 -4.289 2.395 -8.105 1.00 0.00 O ATOM 0 H SER A 46 -3.063 0.882 -8.600 1.00 0.00 H new ATOM 0 HA SER A 46 -3.529 0.238 -5.987 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.851 1.588 -7.036 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.544 2.242 -6.068 1.00 0.00 H new ATOM 0 HG SER A 46 -4.710 3.279 -8.136 1.00 0.00 H new ATOM 347 N ALA A 47 -5.603 -1.280 -7.993 1.00 0.00 N ATOM 348 CA ALA A 47 -6.617 -2.316 -8.089 1.00 0.00 C ATOM 349 C ALA A 47 -6.130 -3.603 -7.433 1.00 0.00 C ATOM 350 O ALA A 47 -6.867 -4.252 -6.689 1.00 0.00 O ATOM 351 CB ALA A 47 -6.963 -2.564 -9.549 1.00 0.00 C ATOM 0 H ALA A 47 -5.222 -0.982 -8.891 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.512 -1.983 -7.564 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.724 -3.342 -9.616 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.344 -1.645 -9.994 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.070 -2.884 -10.085 1.00 0.00 H new ATOM 357 N GLN A 48 -4.879 -3.961 -7.711 1.00 0.00 N ATOM 358 CA GLN A 48 -4.288 -5.167 -7.145 1.00 0.00 C ATOM 359 C GLN A 48 -4.134 -5.036 -5.633 1.00 0.00 C ATOM 360 O GLN A 48 -4.130 -6.035 -4.910 1.00 0.00 O ATOM 361 CB GLN A 48 -2.927 -5.444 -7.796 1.00 0.00 C ATOM 362 CG GLN A 48 -2.455 -6.882 -7.638 1.00 0.00 C ATOM 363 CD GLN A 48 -3.517 -7.900 -8.014 1.00 0.00 C ATOM 364 OE1 GLN A 48 -4.299 -7.592 -9.043 1.00 0.00 O flip ATOM 365 NE2 GLN A 48 -3.634 -8.952 -7.384 1.00 0.00 N flip ATOM 0 H GLN A 48 -4.257 -3.433 -8.324 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.954 -6.005 -7.349 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -2.987 -5.205 -8.858 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.183 -4.777 -7.360 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.573 -7.039 -8.259 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.151 -7.047 -6.604 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.012 -9.149 -6.600 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.353 -9.626 -7.646 1.00 0.00 H new ATOM 374 N MET A 49 -4.029 -3.799 -5.161 1.00 0.00 N ATOM 375 CA MET A 49 -3.895 -3.539 -3.733 1.00 0.00 C ATOM 376 C MET A 49 -5.227 -3.777 -3.035 1.00 0.00 C ATOM 377 O MET A 49 -5.282 -4.388 -1.967 1.00 0.00 O ATOM 378 CB MET A 49 -3.423 -2.103 -3.486 1.00 0.00 C ATOM 379 CG MET A 49 -1.911 -1.965 -3.398 1.00 0.00 C ATOM 380 SD MET A 49 -1.190 -2.975 -2.088 1.00 0.00 S ATOM 381 CE MET A 49 -2.332 -2.665 -0.744 1.00 0.00 C ATOM 0 H MET A 49 -4.034 -2.963 -5.745 1.00 0.00 H new ATOM 0 HA MET A 49 -3.149 -4.222 -3.325 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.791 -1.465 -4.290 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.867 -1.738 -2.560 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.469 -2.248 -4.353 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.656 -0.919 -3.226 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.817 -2.793 0.208 1.00 0.00 H new ATOM 0 HE2 MET A 49 -2.712 -1.646 -0.817 1.00 0.00 H new ATOM 0 HE3 MET A 49 -3.163 -3.367 -0.804 1.00 0.00 H new ATOM 391 N GLN A 50 -6.303 -3.306 -3.659 1.00 0.00 N ATOM 392 CA GLN A 50 -7.640 -3.484 -3.111 1.00 0.00 C ATOM 393 C GLN A 50 -7.957 -4.968 -2.991 1.00 0.00 C ATOM 394 O GLN A 50 -8.638 -5.397 -2.061 1.00 0.00 O ATOM 395 CB GLN A 50 -8.677 -2.795 -4.002 1.00 0.00 C ATOM 396 CG GLN A 50 -9.335 -1.591 -3.348 1.00 0.00 C ATOM 397 CD GLN A 50 -10.465 -1.978 -2.416 1.00 0.00 C ATOM 398 OE1 GLN A 50 -11.468 -2.553 -2.840 1.00 0.00 O ATOM 399 NE2 GLN A 50 -10.309 -1.665 -1.135 1.00 0.00 N ATOM 0 H GLN A 50 -6.273 -2.799 -4.544 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.677 -3.031 -2.120 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.196 -2.478 -4.927 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -9.447 -3.517 -4.274 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -8.585 -1.030 -2.790 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -9.719 -0.927 -4.122 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.462 -1.188 -0.826 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -11.036 -1.901 -0.460 1.00 0.00 H new ATOM 408 N THR A 51 -7.444 -5.747 -3.937 1.00 0.00 N ATOM 409 CA THR A 51 -7.656 -7.187 -3.938 1.00 0.00 C ATOM 410 C THR A 51 -7.054 -7.808 -2.683 1.00 0.00 C ATOM 411 O THR A 51 -7.750 -8.465 -1.909 1.00 0.00 O ATOM 412 CB THR A 51 -7.035 -7.814 -5.187 1.00 0.00 C ATOM 413 OG1 THR A 51 -7.528 -7.190 -6.359 1.00 0.00 O ATOM 414 CG2 THR A 51 -7.304 -9.299 -5.310 1.00 0.00 C ATOM 0 H THR A 51 -6.878 -5.404 -4.713 1.00 0.00 H new ATOM 0 HA THR A 51 -8.728 -7.382 -3.946 1.00 0.00 H new ATOM 0 HB THR A 51 -5.961 -7.664 -5.081 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.169 -6.280 -6.421 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.835 -9.680 -6.218 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.891 -9.816 -4.444 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.379 -9.471 -5.357 1.00 0.00 H new ATOM 422 N TRP A 52 -5.758 -7.586 -2.483 1.00 0.00 N ATOM 423 CA TRP A 52 -5.060 -8.115 -1.318 1.00 0.00 C ATOM 424 C TRP A 52 -5.718 -7.633 -0.028 1.00 0.00 C ATOM 425 O TRP A 52 -6.002 -8.423 0.871 1.00 0.00 O ATOM 426 CB TRP A 52 -3.593 -7.686 -1.346 1.00 0.00 C ATOM 427 CG TRP A 52 -2.748 -8.513 -2.266 1.00 0.00 C ATOM 428 CD1 TRP A 52 -2.670 -9.875 -2.305 1.00 0.00 C ATOM 429 CD2 TRP A 52 -1.862 -8.029 -3.281 1.00 0.00 C ATOM 430 NE1 TRP A 52 -1.787 -10.268 -3.282 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.279 -9.153 -3.895 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.506 -6.754 -3.730 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -0.359 -9.040 -4.935 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.593 -6.643 -4.762 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.030 -7.780 -5.355 1.00 0.00 C ATOM 0 H TRP A 52 -5.170 -7.042 -3.115 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.116 -9.203 -1.349 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.534 -6.641 -1.651 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.185 -7.747 -0.337 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.221 -10.546 -1.662 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.549 -11.232 -3.513 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.936 -5.872 -3.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 0.078 -9.915 -5.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.309 -5.663 -5.117 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.679 -7.660 -6.161 1.00 0.00 H new ATOM 446 N VAL A 53 -5.956 -6.328 0.051 1.00 0.00 N ATOM 447 CA VAL A 53 -6.580 -5.732 1.226 1.00 0.00 C ATOM 448 C VAL A 53 -8.000 -6.257 1.421 1.00 0.00 C ATOM 449 O VAL A 53 -8.396 -6.610 2.531 1.00 0.00 O ATOM 450 CB VAL A 53 -6.609 -4.191 1.114 1.00 0.00 C ATOM 451 CG1 VAL A 53 -7.329 -3.569 2.301 1.00 0.00 C ATOM 452 CG2 VAL A 53 -5.196 -3.642 0.996 1.00 0.00 C ATOM 0 H VAL A 53 -5.726 -5.662 -0.686 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.980 -6.014 2.091 1.00 0.00 H new ATOM 0 HB VAL A 53 -7.161 -3.927 0.212 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -7.334 -2.484 2.196 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -8.355 -3.935 2.337 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.814 -3.842 3.222 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.233 -2.555 0.918 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.622 -3.923 1.879 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.719 -4.054 0.107 1.00 0.00 H new ATOM 462 N SER A 54 -8.759 -6.307 0.333 1.00 0.00 N ATOM 463 CA SER A 54 -10.136 -6.788 0.379 1.00 0.00 C ATOM 464 C SER A 54 -10.186 -8.309 0.500 1.00 0.00 C ATOM 465 O SER A 54 -11.130 -8.864 1.063 1.00 0.00 O ATOM 466 CB SER A 54 -10.898 -6.341 -0.869 1.00 0.00 C ATOM 467 OG SER A 54 -10.485 -7.074 -2.009 1.00 0.00 O ATOM 0 H SER A 54 -8.444 -6.020 -0.594 1.00 0.00 H new ATOM 0 HA SER A 54 -10.610 -6.358 1.262 1.00 0.00 H new ATOM 0 HB2 SER A 54 -11.968 -6.477 -0.714 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.733 -5.277 -1.038 1.00 0.00 H new ATOM 0 HG SER A 54 -9.889 -6.520 -2.556 1.00 0.00 H new ATOM 473 N GLU A 55 -9.170 -8.980 -0.035 1.00 0.00 N ATOM 474 CA GLU A 55 -9.109 -10.437 0.013 1.00 0.00 C ATOM 475 C GLU A 55 -8.984 -10.933 1.450 1.00 0.00 C ATOM 476 O GLU A 55 -9.416 -12.039 1.774 1.00 0.00 O ATOM 477 CB GLU A 55 -7.929 -10.950 -0.816 1.00 0.00 C ATOM 478 CG GLU A 55 -8.252 -11.123 -2.292 1.00 0.00 C ATOM 479 CD GLU A 55 -8.655 -12.543 -2.637 1.00 0.00 C ATOM 480 OE1 GLU A 55 -8.062 -13.484 -2.069 1.00 0.00 O ATOM 481 OE2 GLU A 55 -9.564 -12.714 -3.475 1.00 0.00 O ATOM 0 H GLU A 55 -8.380 -8.539 -0.506 1.00 0.00 H new ATOM 0 HA GLU A 55 -10.037 -10.824 -0.408 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.095 -10.256 -0.714 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.599 -11.906 -0.410 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -9.059 -10.443 -2.566 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.383 -10.841 -2.886 1.00 0.00 H new ATOM 488 N GLY A 56 -8.391 -10.109 2.307 1.00 0.00 N ATOM 489 CA GLY A 56 -8.221 -10.486 3.698 1.00 0.00 C ATOM 490 C GLY A 56 -6.825 -10.193 4.211 1.00 0.00 C ATOM 491 O GLY A 56 -6.622 -10.024 5.413 1.00 0.00 O ATOM 0 H GLY A 56 -8.026 -9.188 2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.949 -9.951 4.308 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.431 -11.550 3.811 1.00 0.00 H new ATOM 495 N TYR A 57 -5.860 -10.132 3.298 1.00 0.00 N ATOM 496 CA TYR A 57 -4.476 -9.857 3.668 1.00 0.00 C ATOM 497 C TYR A 57 -4.371 -8.539 4.430 1.00 0.00 C ATOM 498 O TYR A 57 -5.261 -7.691 4.349 1.00 0.00 O ATOM 499 CB TYR A 57 -3.589 -9.814 2.421 1.00 0.00 C ATOM 500 CG TYR A 57 -2.914 -11.130 2.112 1.00 0.00 C ATOM 501 CD1 TYR A 57 -2.088 -11.745 3.045 1.00 0.00 C ATOM 502 CD2 TYR A 57 -3.104 -11.760 0.888 1.00 0.00 C ATOM 503 CE1 TYR A 57 -1.470 -12.950 2.766 1.00 0.00 C ATOM 504 CE2 TYR A 57 -2.489 -12.964 0.602 1.00 0.00 C ATOM 505 CZ TYR A 57 -1.672 -13.554 1.544 1.00 0.00 C ATOM 506 OH TYR A 57 -1.058 -14.753 1.263 1.00 0.00 O ATOM 0 H TYR A 57 -6.011 -10.269 2.299 1.00 0.00 H new ATOM 0 HA TYR A 57 -4.132 -10.661 4.319 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -4.195 -9.516 1.565 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.826 -9.047 2.554 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -1.926 -11.274 4.003 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -3.743 -11.301 0.148 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -0.832 -13.416 3.502 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.647 -13.441 -0.354 1.00 0.00 H new ATOM 0 HH TYR A 57 -1.306 -15.044 0.360 1.00 0.00 H new ATOM 516 N PHE A 58 -3.282 -8.375 5.171 1.00 0.00 N ATOM 517 CA PHE A 58 -3.062 -7.163 5.949 1.00 0.00 C ATOM 518 C PHE A 58 -4.146 -7.008 7.016 1.00 0.00 C ATOM 519 O PHE A 58 -4.904 -6.036 7.008 1.00 0.00 O ATOM 520 CB PHE A 58 -3.042 -5.930 5.036 1.00 0.00 C ATOM 521 CG PHE A 58 -2.458 -6.180 3.671 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.442 -7.108 3.490 1.00 0.00 C ATOM 523 CD2 PHE A 58 -2.925 -5.486 2.566 1.00 0.00 C ATOM 524 CE1 PHE A 58 -0.907 -7.338 2.238 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.393 -5.713 1.311 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.383 -6.639 1.146 1.00 0.00 C ATOM 0 H PHE A 58 -2.537 -9.067 5.249 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.093 -7.247 6.442 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.061 -5.561 4.920 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.471 -5.140 5.524 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.065 -7.658 4.340 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.714 -4.759 2.687 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.117 -8.064 2.113 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.768 -5.166 0.459 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.966 -6.817 0.166 1.00 0.00 H new ATOM 536 N PRO A 59 -4.238 -7.972 7.949 1.00 0.00 N ATOM 537 CA PRO A 59 -5.240 -7.941 9.021 1.00 0.00 C ATOM 538 C PRO A 59 -5.185 -6.653 9.834 1.00 0.00 C ATOM 539 O PRO A 59 -6.216 -6.113 10.233 1.00 0.00 O ATOM 540 CB PRO A 59 -4.869 -9.141 9.898 1.00 0.00 C ATOM 541 CG PRO A 59 -4.112 -10.054 8.999 1.00 0.00 C ATOM 542 CD PRO A 59 -3.379 -9.168 8.032 1.00 0.00 C ATOM 0 HA PRO A 59 -6.254 -7.984 8.625 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -4.263 -8.835 10.751 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.758 -9.628 10.298 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.416 -10.672 9.566 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.785 -10.732 8.474 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.380 -8.921 8.391 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.260 -9.646 7.060 1.00 0.00 H new ATOM 550 N ASP A 60 -3.974 -6.168 10.077 1.00 0.00 N ATOM 551 CA ASP A 60 -3.781 -4.944 10.845 1.00 0.00 C ATOM 552 C ASP A 60 -3.401 -3.776 9.938 1.00 0.00 C ATOM 553 O ASP A 60 -3.099 -2.682 10.416 1.00 0.00 O ATOM 554 CB ASP A 60 -2.700 -5.157 11.906 1.00 0.00 C ATOM 555 CG ASP A 60 -2.473 -3.926 12.762 1.00 0.00 C ATOM 556 OD1 ASP A 60 -3.471 -3.284 13.154 1.00 0.00 O ATOM 557 OD2 ASP A 60 -1.299 -3.603 13.040 1.00 0.00 O ATOM 0 H ASP A 60 -3.110 -6.603 9.753 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.724 -4.699 11.334 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.984 -5.993 12.546 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.766 -5.433 11.417 1.00 0.00 H new ATOM 562 N GLY A 61 -3.409 -4.011 8.629 1.00 0.00 N ATOM 563 CA GLY A 61 -3.056 -2.967 7.688 1.00 0.00 C ATOM 564 C GLY A 61 -1.577 -2.967 7.369 1.00 0.00 C ATOM 565 O GLY A 61 -0.771 -3.500 8.132 1.00 0.00 O ATOM 0 H GLY A 61 -3.654 -4.906 8.205 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.625 -3.101 6.768 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.338 -1.998 8.099 1.00 0.00 H new ATOM 569 N VAL A 62 -1.218 -2.373 6.240 1.00 0.00 N ATOM 570 CA VAL A 62 0.174 -2.311 5.824 1.00 0.00 C ATOM 571 C VAL A 62 0.565 -0.894 5.426 1.00 0.00 C ATOM 572 O VAL A 62 -0.293 -0.038 5.209 1.00 0.00 O ATOM 573 CB VAL A 62 0.450 -3.264 4.648 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.495 -4.705 5.128 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.601 -3.092 3.562 1.00 0.00 C ATOM 0 H VAL A 62 -1.872 -1.927 5.596 1.00 0.00 H new ATOM 0 HA VAL A 62 0.776 -2.621 6.678 1.00 0.00 H new ATOM 0 HB VAL A 62 1.423 -3.014 4.224 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.691 -5.364 4.282 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.288 -4.818 5.867 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.462 -4.968 5.579 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.389 -3.774 2.739 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.587 -3.313 3.971 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.582 -2.065 3.196 1.00 0.00 H new ATOM 585 N TYR A 63 1.868 -0.652 5.333 1.00 0.00 N ATOM 586 CA TYR A 63 2.379 0.658 4.963 1.00 0.00 C ATOM 587 C TYR A 63 2.238 0.885 3.462 1.00 0.00 C ATOM 588 O TYR A 63 3.169 0.633 2.697 1.00 0.00 O ATOM 589 CB TYR A 63 3.844 0.778 5.384 1.00 0.00 C ATOM 590 CG TYR A 63 4.086 1.794 6.477 1.00 0.00 C ATOM 591 CD1 TYR A 63 3.153 1.995 7.488 1.00 0.00 C ATOM 592 CD2 TYR A 63 5.252 2.550 6.501 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.374 2.922 8.490 1.00 0.00 C ATOM 594 CE2 TYR A 63 5.480 3.478 7.500 1.00 0.00 C ATOM 595 CZ TYR A 63 4.539 3.660 8.491 1.00 0.00 C ATOM 596 OH TYR A 63 4.762 4.583 9.486 1.00 0.00 O ATOM 0 H TYR A 63 2.590 -1.350 5.510 1.00 0.00 H new ATOM 0 HA TYR A 63 1.796 1.421 5.478 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.195 -0.197 5.723 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.441 1.047 4.513 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.240 1.417 7.491 1.00 0.00 H new ATOM 0 HD2 TYR A 63 5.992 2.410 5.727 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.638 3.067 9.267 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.391 4.058 7.504 1.00 0.00 H new ATOM 0 HH TYR A 63 5.629 5.017 9.342 1.00 0.00 H new ATOM 606 N CYS A 64 1.066 1.356 3.046 1.00 0.00 N ATOM 607 CA CYS A 64 0.803 1.608 1.633 1.00 0.00 C ATOM 608 C CYS A 64 1.301 2.988 1.216 1.00 0.00 C ATOM 609 O CYS A 64 1.276 3.933 2.004 1.00 0.00 O ATOM 610 CB CYS A 64 -0.692 1.484 1.341 1.00 0.00 C ATOM 611 SG CYS A 64 -1.216 -0.183 0.878 1.00 0.00 S ATOM 0 H CYS A 64 0.285 1.570 3.666 1.00 0.00 H new ATOM 0 HA CYS A 64 1.345 0.860 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.251 1.798 2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.953 2.172 0.537 1.00 0.00 H new ATOM 0 HG CYS A 64 -0.753 -0.471 -0.302 1.00 0.00 H new ATOM 617 N ARG A 65 1.755 3.094 -0.029 1.00 0.00 N ATOM 618 CA ARG A 65 2.261 4.347 -0.562 1.00 0.00 C ATOM 619 C ARG A 65 2.332 4.278 -2.088 1.00 0.00 C ATOM 620 O ARG A 65 2.581 3.215 -2.656 1.00 0.00 O ATOM 621 CB ARG A 65 3.642 4.643 0.042 1.00 0.00 C ATOM 622 CG ARG A 65 4.476 5.636 -0.753 1.00 0.00 C ATOM 623 CD ARG A 65 4.891 6.828 0.095 1.00 0.00 C ATOM 624 NE ARG A 65 3.969 7.952 -0.053 1.00 0.00 N ATOM 625 CZ ARG A 65 3.766 8.600 -1.199 1.00 0.00 C ATOM 626 NH1 ARG A 65 4.429 8.250 -2.295 1.00 0.00 N ATOM 627 NH2 ARG A 65 2.900 9.603 -1.248 1.00 0.00 N ATOM 0 H ARG A 65 1.781 2.318 -0.690 1.00 0.00 H new ATOM 0 HA ARG A 65 1.584 5.158 -0.292 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.508 5.027 1.053 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.196 3.708 0.127 1.00 0.00 H new ATOM 0 HG2 ARG A 65 5.365 5.137 -1.140 1.00 0.00 H new ATOM 0 HG3 ARG A 65 3.905 5.983 -1.614 1.00 0.00 H new ATOM 0 HD2 ARG A 65 4.934 6.530 1.143 1.00 0.00 H new ATOM 0 HD3 ARG A 65 5.895 7.143 -0.189 1.00 0.00 H new ATOM 0 HE ARG A 65 3.450 8.259 0.770 1.00 0.00 H new ATOM 0 HH11 ARG A 65 5.098 7.481 -2.262 1.00 0.00 H new ATOM 0 HH12 ARG A 65 4.269 8.750 -3.169 1.00 0.00 H new ATOM 0 HH21 ARG A 65 2.390 9.878 -0.409 1.00 0.00 H new ATOM 0 HH22 ARG A 65 2.744 10.100 -2.125 1.00 0.00 H new ATOM 641 N LYS A 66 2.109 5.410 -2.747 1.00 0.00 N ATOM 642 CA LYS A 66 2.146 5.467 -4.200 1.00 0.00 C ATOM 643 C LYS A 66 3.574 5.644 -4.700 1.00 0.00 C ATOM 644 O LYS A 66 4.281 6.563 -4.286 1.00 0.00 O ATOM 645 CB LYS A 66 1.271 6.615 -4.697 1.00 0.00 C ATOM 646 CG LYS A 66 -0.175 6.216 -4.930 1.00 0.00 C ATOM 647 CD LYS A 66 -0.943 7.302 -5.666 1.00 0.00 C ATOM 648 CE LYS A 66 -1.596 8.277 -4.699 1.00 0.00 C ATOM 649 NZ LYS A 66 -1.061 9.657 -4.855 1.00 0.00 N ATOM 0 H LYS A 66 1.901 6.301 -2.295 1.00 0.00 H new ATOM 0 HA LYS A 66 1.761 4.526 -4.592 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.303 7.427 -3.970 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.687 7.003 -5.627 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.210 5.291 -5.506 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.656 6.014 -3.973 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -0.266 7.843 -6.328 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.707 6.846 -6.295 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.673 8.285 -4.864 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.432 7.938 -3.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -1.532 10.291 -4.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.037 9.655 -4.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -1.240 9.991 -5.824 1.00 0.00 H new ATOM 663 N LEU A 67 3.990 4.754 -5.596 1.00 0.00 N ATOM 664 CA LEU A 67 5.334 4.803 -6.160 1.00 0.00 C ATOM 665 C LEU A 67 5.588 6.149 -6.833 1.00 0.00 C ATOM 666 O LEU A 67 6.482 6.895 -6.434 1.00 0.00 O ATOM 667 CB LEU A 67 5.535 3.669 -7.170 1.00 0.00 C ATOM 668 CG LEU A 67 4.881 2.335 -6.796 1.00 0.00 C ATOM 669 CD1 LEU A 67 5.215 1.271 -7.821 1.00 0.00 C ATOM 670 CD2 LEU A 67 5.321 1.888 -5.414 1.00 0.00 C ATOM 0 H LEU A 67 3.414 3.989 -5.947 1.00 0.00 H new ATOM 0 HA LEU A 67 6.047 4.680 -5.345 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.141 3.990 -8.135 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.605 3.506 -7.300 1.00 0.00 H new ATOM 0 HG LEU A 67 3.801 2.480 -6.784 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.741 0.331 -7.537 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.849 1.581 -8.800 1.00 0.00 H new ATOM 0 HD13 LEU A 67 6.295 1.134 -7.864 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.844 0.939 -5.170 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.404 1.765 -5.399 1.00 0.00 H new ATOM 0 HD23 LEU A 67 5.031 2.639 -4.679 1.00 0.00 H new ATOM 682 N ASP A 68 4.793 6.453 -7.854 1.00 0.00 N ATOM 683 CA ASP A 68 4.928 7.707 -8.582 1.00 0.00 C ATOM 684 C ASP A 68 3.639 8.527 -8.497 1.00 0.00 C ATOM 685 O ASP A 68 2.544 7.984 -8.639 1.00 0.00 O ATOM 686 CB ASP A 68 5.271 7.430 -10.045 1.00 0.00 C ATOM 687 CG ASP A 68 5.906 8.625 -10.729 1.00 0.00 C ATOM 688 OD1 ASP A 68 7.137 8.796 -10.605 1.00 0.00 O ATOM 689 OD2 ASP A 68 5.172 9.390 -11.390 1.00 0.00 O ATOM 0 H ASP A 68 4.048 5.846 -8.195 1.00 0.00 H new ATOM 0 HA ASP A 68 5.734 8.282 -8.126 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.951 6.580 -10.101 1.00 0.00 H new ATOM 0 HB3 ASP A 68 4.364 7.148 -10.580 1.00 0.00 H new ATOM 694 N PRO A 69 3.746 9.850 -8.263 1.00 0.00 N ATOM 695 CA PRO A 69 5.028 10.540 -8.087 1.00 0.00 C ATOM 696 C PRO A 69 5.607 10.339 -6.689 1.00 0.00 C ATOM 697 O PRO A 69 4.864 10.195 -5.718 1.00 0.00 O ATOM 698 CB PRO A 69 4.661 12.005 -8.308 1.00 0.00 C ATOM 699 CG PRO A 69 3.249 12.107 -7.844 1.00 0.00 C ATOM 700 CD PRO A 69 2.605 10.779 -8.153 1.00 0.00 C ATOM 0 HA PRO A 69 5.795 10.167 -8.766 1.00 0.00 H new ATOM 0 HB2 PRO A 69 5.314 12.668 -7.741 1.00 0.00 H new ATOM 0 HB3 PRO A 69 4.756 12.285 -9.357 1.00 0.00 H new ATOM 0 HG2 PRO A 69 3.205 12.321 -6.776 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.730 12.919 -8.354 1.00 0.00 H new ATOM 0 HD2 PRO A 69 1.917 10.475 -7.364 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.031 10.819 -9.079 1.00 0.00 H new ATOM 708 N PRO A 70 6.946 10.327 -6.565 1.00 0.00 N ATOM 709 CA PRO A 70 7.615 10.143 -5.277 1.00 0.00 C ATOM 710 C PRO A 70 7.590 11.408 -4.425 1.00 0.00 C ATOM 711 O PRO A 70 7.884 12.500 -4.911 1.00 0.00 O ATOM 712 CB PRO A 70 9.048 9.796 -5.677 1.00 0.00 C ATOM 713 CG PRO A 70 9.250 10.492 -6.979 1.00 0.00 C ATOM 714 CD PRO A 70 7.911 10.492 -7.671 1.00 0.00 C ATOM 0 HA PRO A 70 7.129 9.382 -4.667 1.00 0.00 H new ATOM 0 HB2 PRO A 70 9.763 10.138 -4.929 1.00 0.00 H new ATOM 0 HB3 PRO A 70 9.182 8.719 -5.777 1.00 0.00 H new ATOM 0 HG2 PRO A 70 9.608 11.510 -6.824 1.00 0.00 H new ATOM 0 HG3 PRO A 70 9.999 9.979 -7.582 1.00 0.00 H new ATOM 0 HD2 PRO A 70 7.741 11.421 -8.215 1.00 0.00 H new ATOM 0 HD3 PRO A 70 7.834 9.680 -8.394 1.00 0.00 H new ATOM 722 N GLY A 71 7.237 11.254 -3.153 1.00 0.00 N ATOM 723 CA GLY A 71 7.181 12.390 -2.258 1.00 0.00 C ATOM 724 C GLY A 71 6.064 12.276 -1.240 1.00 0.00 C ATOM 725 O GLY A 71 5.098 13.037 -1.279 1.00 0.00 O ATOM 0 H GLY A 71 6.989 10.361 -2.728 1.00 0.00 H new ATOM 0 HA2 GLY A 71 8.134 12.485 -1.737 1.00 0.00 H new ATOM 0 HA3 GLY A 71 7.045 13.301 -2.841 1.00 0.00 H new ATOM 729 N GLY A 72 6.197 11.322 -0.324 1.00 0.00 N ATOM 730 CA GLY A 72 5.185 11.128 0.698 1.00 0.00 C ATOM 731 C GLY A 72 5.742 10.474 1.946 1.00 0.00 C ATOM 732 O GLY A 72 6.904 10.071 1.978 1.00 0.00 O ATOM 0 H GLY A 72 6.988 10.680 -0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 72 4.748 12.092 0.960 1.00 0.00 H new ATOM 0 HA3 GLY A 72 4.380 10.512 0.296 1.00 0.00 H new ATOM 736 N GLN A 73 4.911 10.367 2.979 1.00 0.00 N ATOM 737 CA GLN A 73 5.332 9.755 4.235 1.00 0.00 C ATOM 738 C GLN A 73 4.473 8.542 4.565 1.00 0.00 C ATOM 739 O GLN A 73 3.719 8.542 5.538 1.00 0.00 O ATOM 740 CB GLN A 73 5.259 10.771 5.374 1.00 0.00 C ATOM 741 CG GLN A 73 5.833 12.132 5.015 1.00 0.00 C ATOM 742 CD GLN A 73 6.066 13.005 6.232 1.00 0.00 C ATOM 743 OE1 GLN A 73 7.202 13.357 6.550 1.00 0.00 O ATOM 744 NE2 GLN A 73 4.987 13.359 6.921 1.00 0.00 N ATOM 0 H GLN A 73 3.945 10.695 2.971 1.00 0.00 H new ATOM 0 HA GLN A 73 6.364 9.425 4.119 1.00 0.00 H new ATOM 0 HB2 GLN A 73 4.218 10.893 5.674 1.00 0.00 H new ATOM 0 HB3 GLN A 73 5.796 10.376 6.237 1.00 0.00 H new ATOM 0 HG2 GLN A 73 6.775 11.996 4.484 1.00 0.00 H new ATOM 0 HG3 GLN A 73 5.152 12.641 4.332 1.00 0.00 H new ATOM 0 HE21 GLN A 73 4.064 13.044 6.621 1.00 0.00 H new ATOM 0 HE22 GLN A 73 5.081 13.946 7.750 1.00 0.00 H new ATOM 753 N PHE A 74 4.602 7.508 3.745 1.00 0.00 N ATOM 754 CA PHE A 74 3.849 6.272 3.933 1.00 0.00 C ATOM 755 C PHE A 74 2.351 6.546 4.054 1.00 0.00 C ATOM 756 O PHE A 74 1.920 7.698 4.083 1.00 0.00 O ATOM 757 CB PHE A 74 4.345 5.535 5.177 1.00 0.00 C ATOM 758 CG PHE A 74 5.841 5.405 5.240 1.00 0.00 C ATOM 759 CD1 PHE A 74 6.510 4.537 4.394 1.00 0.00 C ATOM 760 CD2 PHE A 74 6.575 6.151 6.148 1.00 0.00 C ATOM 761 CE1 PHE A 74 7.885 4.415 4.449 1.00 0.00 C ATOM 762 CE2 PHE A 74 7.951 6.034 6.209 1.00 0.00 C ATOM 763 CZ PHE A 74 8.607 5.164 5.358 1.00 0.00 C ATOM 0 H PHE A 74 5.225 7.500 2.937 1.00 0.00 H new ATOM 0 HA PHE A 74 4.010 5.647 3.055 1.00 0.00 H new ATOM 0 HB2 PHE A 74 3.996 6.062 6.065 1.00 0.00 H new ATOM 0 HB3 PHE A 74 3.900 4.540 5.202 1.00 0.00 H new ATOM 0 HD1 PHE A 74 5.950 3.948 3.682 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.067 6.831 6.815 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.395 3.735 3.782 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.513 6.621 6.920 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.682 5.070 5.404 1.00 0.00 H new ATOM 773 N TYR A 75 1.566 5.476 4.128 1.00 0.00 N ATOM 774 CA TYR A 75 0.117 5.592 4.251 1.00 0.00 C ATOM 775 C TYR A 75 -0.505 4.239 4.585 1.00 0.00 C ATOM 776 O TYR A 75 -0.514 3.328 3.756 1.00 0.00 O ATOM 777 CB TYR A 75 -0.488 6.140 2.956 1.00 0.00 C ATOM 778 CG TYR A 75 -0.525 7.651 2.894 1.00 0.00 C ATOM 779 CD1 TYR A 75 -1.345 8.381 3.743 1.00 0.00 C ATOM 780 CD2 TYR A 75 0.264 8.346 1.985 1.00 0.00 C ATOM 781 CE1 TYR A 75 -1.379 9.762 3.689 1.00 0.00 C ATOM 782 CE2 TYR A 75 0.236 9.726 1.926 1.00 0.00 C ATOM 783 CZ TYR A 75 -0.587 10.430 2.780 1.00 0.00 C ATOM 784 OH TYR A 75 -0.618 11.804 2.724 1.00 0.00 O ATOM 0 H TYR A 75 1.910 4.516 4.105 1.00 0.00 H new ATOM 0 HA TYR A 75 -0.100 6.286 5.063 1.00 0.00 H new ATOM 0 HB2 TYR A 75 0.087 5.764 2.109 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -1.502 5.756 2.848 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -1.967 7.862 4.457 1.00 0.00 H new ATOM 0 HD2 TYR A 75 0.909 7.798 1.314 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -2.023 10.315 4.356 1.00 0.00 H new ATOM 0 HE2 TYR A 75 0.856 10.251 1.214 1.00 0.00 H new ATOM 0 HH TYR A 75 -0.000 12.117 2.030 1.00 0.00 H new ATOM 794 N ASN A 76 -1.018 4.114 5.804 1.00 0.00 N ATOM 795 CA ASN A 76 -1.640 2.870 6.249 1.00 0.00 C ATOM 796 C ASN A 76 -2.770 2.457 5.312 1.00 0.00 C ATOM 797 O ASN A 76 -3.715 3.212 5.091 1.00 0.00 O ATOM 798 CB ASN A 76 -2.173 3.025 7.675 1.00 0.00 C ATOM 799 CG ASN A 76 -2.768 1.739 8.214 1.00 0.00 C ATOM 800 OD1 ASN A 76 -3.947 1.687 8.566 1.00 0.00 O ATOM 801 ND2 ASN A 76 -1.953 0.693 8.284 1.00 0.00 N ATOM 0 H ASN A 76 -1.016 4.858 6.502 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.880 2.089 6.234 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -1.364 3.349 8.329 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -2.931 3.808 7.693 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -2.297 -0.199 8.640 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -0.983 0.781 7.981 1.00 0.00 H new ATOM 808 N SER A 77 -2.664 1.249 4.764 1.00 0.00 N ATOM 809 CA SER A 77 -3.673 0.728 3.846 1.00 0.00 C ATOM 810 C SER A 77 -5.074 0.837 4.442 1.00 0.00 C ATOM 811 O SER A 77 -6.059 0.973 3.715 1.00 0.00 O ATOM 812 CB SER A 77 -3.371 -0.732 3.500 1.00 0.00 C ATOM 813 OG SER A 77 -4.080 -1.141 2.343 1.00 0.00 O ATOM 0 H SER A 77 -1.888 0.611 4.940 1.00 0.00 H new ATOM 0 HA SER A 77 -3.639 1.330 2.938 1.00 0.00 H new ATOM 0 HB2 SER A 77 -2.300 -0.856 3.337 1.00 0.00 H new ATOM 0 HB3 SER A 77 -3.641 -1.371 4.340 1.00 0.00 H new ATOM 0 HG SER A 77 -3.512 -1.023 1.553 1.00 0.00 H new ATOM 819 N LYS A 78 -5.157 0.778 5.767 1.00 0.00 N ATOM 820 CA LYS A 78 -6.439 0.870 6.457 1.00 0.00 C ATOM 821 C LYS A 78 -6.903 2.323 6.582 1.00 0.00 C ATOM 822 O LYS A 78 -7.976 2.592 7.120 1.00 0.00 O ATOM 823 CB LYS A 78 -6.339 0.233 7.845 1.00 0.00 C ATOM 824 CG LYS A 78 -7.531 -0.641 8.200 1.00 0.00 C ATOM 825 CD LYS A 78 -7.519 -1.948 7.421 1.00 0.00 C ATOM 826 CE LYS A 78 -7.690 -3.151 8.336 1.00 0.00 C ATOM 827 NZ LYS A 78 -6.484 -4.024 8.338 1.00 0.00 N ATOM 0 H LYS A 78 -4.353 0.667 6.384 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.176 0.329 5.864 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.431 -0.368 7.896 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.242 1.021 8.591 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -7.521 -0.854 9.269 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -8.454 -0.101 7.991 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -8.319 -1.938 6.681 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -6.580 -2.037 6.875 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -7.892 -2.809 9.351 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -8.556 -3.730 8.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -6.443 -4.558 9.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -6.535 -4.688 7.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -5.630 -3.437 8.246 1.00 0.00 H new ATOM 841 N ARG A 79 -6.091 3.254 6.086 1.00 0.00 N ATOM 842 CA ARG A 79 -6.430 4.673 6.150 1.00 0.00 C ATOM 843 C ARG A 79 -6.431 5.311 4.761 1.00 0.00 C ATOM 844 O ARG A 79 -6.566 6.528 4.630 1.00 0.00 O ATOM 845 CB ARG A 79 -5.445 5.409 7.060 1.00 0.00 C ATOM 846 CG ARG A 79 -6.095 6.488 7.913 1.00 0.00 C ATOM 847 CD ARG A 79 -5.810 6.281 9.392 1.00 0.00 C ATOM 848 NE ARG A 79 -6.562 7.211 10.230 1.00 0.00 N ATOM 849 CZ ARG A 79 -7.876 7.131 10.433 1.00 0.00 C ATOM 850 NH1 ARG A 79 -8.585 6.165 9.863 1.00 0.00 N ATOM 851 NH2 ARG A 79 -8.481 8.019 11.210 1.00 0.00 N ATOM 0 H ARG A 79 -5.197 3.052 5.637 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.436 4.757 6.561 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -4.957 4.686 7.713 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.666 5.862 6.447 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.727 7.467 7.605 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -7.172 6.485 7.746 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.062 5.258 9.670 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -4.743 6.408 9.577 1.00 0.00 H new ATOM 0 HE ARG A 79 -6.051 7.966 10.687 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -8.124 5.479 9.266 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -9.591 6.109 10.022 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -7.940 8.763 11.652 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -9.487 7.959 11.366 1.00 0.00 H new ATOM 865 N ILE A 80 -6.285 4.489 3.724 1.00 0.00 N ATOM 866 CA ILE A 80 -6.273 4.986 2.353 1.00 0.00 C ATOM 867 C ILE A 80 -7.616 4.743 1.672 1.00 0.00 C ATOM 868 O ILE A 80 -8.340 3.808 2.016 1.00 0.00 O ATOM 869 CB ILE A 80 -5.158 4.319 1.524 1.00 0.00 C ATOM 870 CG1 ILE A 80 -3.794 4.615 2.146 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.203 4.799 0.079 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.636 4.052 1.355 1.00 0.00 C ATOM 0 H ILE A 80 -6.174 3.479 3.808 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.083 6.058 2.404 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.318 3.241 1.528 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -3.671 5.694 2.237 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.767 4.205 3.156 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.408 4.317 -0.490 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.168 4.545 -0.359 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.065 5.880 0.050 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.699 4.300 1.854 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.735 2.969 1.286 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.637 4.481 0.353 1.00 0.00 H new ATOM 884 N ASP A 81 -7.940 5.589 0.699 1.00 0.00 N ATOM 885 CA ASP A 81 -9.192 5.464 -0.036 1.00 0.00 C ATOM 886 C ASP A 81 -8.956 4.800 -1.388 1.00 0.00 C ATOM 887 O ASP A 81 -8.277 5.354 -2.252 1.00 0.00 O ATOM 888 CB ASP A 81 -9.832 6.839 -0.233 1.00 0.00 C ATOM 889 CG ASP A 81 -11.251 6.746 -0.760 1.00 0.00 C ATOM 890 OD1 ASP A 81 -11.518 5.856 -1.594 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.096 7.564 -0.336 1.00 0.00 O ATOM 0 H ASP A 81 -7.352 6.368 0.402 1.00 0.00 H new ATOM 0 HA ASP A 81 -9.870 4.839 0.546 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -9.834 7.375 0.716 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.227 7.422 -0.927 1.00 0.00 H new ATOM 896 N PHE A 82 -9.519 3.609 -1.564 1.00 0.00 N ATOM 897 CA PHE A 82 -9.365 2.871 -2.812 1.00 0.00 C ATOM 898 C PHE A 82 -10.567 3.088 -3.728 1.00 0.00 C ATOM 899 O PHE A 82 -10.942 2.201 -4.494 1.00 0.00 O ATOM 900 CB PHE A 82 -9.194 1.377 -2.528 1.00 0.00 C ATOM 901 CG PHE A 82 -8.050 1.062 -1.603 1.00 0.00 C ATOM 902 CD1 PHE A 82 -8.192 1.199 -0.231 1.00 0.00 C ATOM 903 CD2 PHE A 82 -6.837 0.622 -2.107 1.00 0.00 C ATOM 904 CE1 PHE A 82 -7.144 0.904 0.621 1.00 0.00 C ATOM 905 CE2 PHE A 82 -5.785 0.326 -1.260 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.938 0.466 0.105 1.00 0.00 C ATOM 0 H PHE A 82 -10.085 3.135 -0.860 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.474 3.245 -3.316 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -10.117 0.991 -2.094 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -9.041 0.852 -3.471 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -9.132 1.540 0.177 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -6.712 0.509 -3.174 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -7.267 1.015 1.688 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -4.844 -0.015 -1.666 1.00 0.00 H new ATOM 0 HZ PHE A 82 -5.118 0.234 0.768 1.00 0.00 H new ATOM 916 N ASP A 83 -11.166 4.272 -3.644 1.00 0.00 N ATOM 917 CA ASP A 83 -12.322 4.602 -4.467 1.00 0.00 C ATOM 918 C ASP A 83 -12.199 6.009 -5.042 1.00 0.00 C ATOM 919 O ASP A 83 -13.194 6.719 -5.190 1.00 0.00 O ATOM 920 CB ASP A 83 -13.610 4.482 -3.647 1.00 0.00 C ATOM 921 CG ASP A 83 -14.725 3.804 -4.418 1.00 0.00 C ATOM 922 OD1 ASP A 83 -14.424 2.896 -5.222 1.00 0.00 O ATOM 923 OD2 ASP A 83 -15.899 4.180 -4.219 1.00 0.00 O ATOM 0 H ASP A 83 -10.869 5.018 -3.014 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.360 3.894 -5.295 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.407 3.918 -2.737 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -13.936 5.476 -3.340 1.00 0.00 H new ATOM 928 N LEU A 84 -10.972 6.406 -5.365 1.00 0.00 N ATOM 929 CA LEU A 84 -10.717 7.724 -5.925 1.00 0.00 C ATOM 930 C LEU A 84 -9.537 7.687 -6.891 1.00 0.00 C ATOM 931 O LEU A 84 -8.805 8.666 -7.030 1.00 0.00 O ATOM 932 CB LEU A 84 -10.444 8.736 -4.808 1.00 0.00 C ATOM 933 CG LEU A 84 -11.344 8.604 -3.578 1.00 0.00 C ATOM 934 CD1 LEU A 84 -10.760 9.377 -2.405 1.00 0.00 C ATOM 935 CD2 LEU A 84 -12.750 9.093 -3.891 1.00 0.00 C ATOM 0 H LEU A 84 -10.138 5.830 -5.247 1.00 0.00 H new ATOM 0 HA LEU A 84 -11.606 8.033 -6.475 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -9.406 8.634 -4.492 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -10.556 9.741 -5.214 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.399 7.551 -3.303 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -11.413 9.272 -1.539 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -9.773 8.983 -2.165 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -10.675 10.431 -2.670 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -13.376 8.992 -3.005 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -12.713 10.140 -4.191 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.170 8.498 -4.702 1.00 0.00 H new ATOM 947 N TYR A 85 -9.357 6.549 -7.554 1.00 0.00 N ATOM 948 CA TYR A 85 -8.265 6.385 -8.505 1.00 0.00 C ATOM 949 C TYR A 85 -8.739 5.661 -9.761 1.00 0.00 C ATOM 950 O TYR A 85 -8.482 6.107 -10.880 1.00 0.00 O ATOM 951 CB TYR A 85 -7.116 5.610 -7.859 1.00 0.00 C ATOM 952 CG TYR A 85 -6.443 6.355 -6.729 1.00 0.00 C ATOM 953 CD1 TYR A 85 -5.495 7.337 -6.987 1.00 0.00 C ATOM 954 CD2 TYR A 85 -6.756 6.077 -5.405 1.00 0.00 C ATOM 955 CE1 TYR A 85 -4.879 8.022 -5.957 1.00 0.00 C ATOM 956 CE2 TYR A 85 -6.143 6.758 -4.369 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.206 7.728 -4.651 1.00 0.00 C ATOM 958 OH TYR A 85 -4.593 8.406 -3.623 1.00 0.00 O ATOM 0 H TYR A 85 -9.953 5.728 -7.450 1.00 0.00 H new ATOM 0 HA TYR A 85 -7.913 7.376 -8.792 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.496 4.661 -7.482 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -6.373 5.375 -8.621 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -5.235 7.569 -8.009 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -7.490 5.317 -5.181 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -4.145 8.784 -6.174 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -6.397 6.531 -3.344 1.00 0.00 H new ATOM 0 HH TYR A 85 -4.936 8.080 -2.765 1.00 0.00 H new ATOM 968 N THR A 86 -9.432 4.544 -9.568 1.00 0.00 N ATOM 969 CA THR A 86 -9.942 3.758 -10.686 1.00 0.00 C ATOM 970 C THR A 86 -11.462 3.846 -10.764 1.00 0.00 C ATOM 971 O THR A 86 -12.023 4.841 -10.258 1.00 0.00 O ATOM 972 CB THR A 86 -9.511 2.296 -10.547 1.00 0.00 C ATOM 973 OG1 THR A 86 -10.001 1.524 -11.628 1.00 0.00 O ATOM 974 CG2 THR A 86 -9.993 1.650 -9.266 1.00 0.00 C ATOM 975 OXT THR A 86 -12.080 2.921 -11.332 1.00 0.00 O ATOM 0 H THR A 86 -9.653 4.162 -8.648 1.00 0.00 H new ATOM 0 HA THR A 86 -9.525 4.167 -11.606 1.00 0.00 H new ATOM 0 HB THR A 86 -8.421 2.315 -10.538 1.00 0.00 H new ATOM 0 HG1 THR A 86 -10.953 1.714 -11.761 1.00 0.00 H new ATOM 0 HG21 THR A 86 -9.653 0.615 -9.230 1.00 0.00 H new ATOM 0 HG22 THR A 86 -9.591 2.193 -8.411 1.00 0.00 H new ATOM 0 HG23 THR A 86 -11.082 1.676 -9.233 1.00 0.00 H new TER 983 THR A 86