USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 417 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 -155:sc= -2.06 (180deg=-1.35) USER MOD Set 1.2: A 64 CYS SG : rot 180:sc= -2.18 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+ -166:sc= 1.19 (180deg=0.467) USER MOD Single : A 34 ASN : amide:sc=-0.00689 X(o=-0.0069,f=0.043) USER MOD Single : A 35 THR OG1 : rot 128:sc= 0.85 USER MOD Single : A 41 TYR OH : rot 180:sc= -0.855 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.012 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.307 X(o=-0.31,f=0) USER MOD Single : A 50 GLN :FLIP amide:sc= -0.835 F(o=-1.4,f=-0.83) USER MOD Single : A 51 THR OG1 : rot 70:sc= 0.219 USER MOD Single : A 54 SER OG : rot 69:sc= 1.21 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 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= -0.158 K(o=-0.16,f=-6!) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot -21:sc= 0.171 USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 26 -3.148 3.390 -11.907 1.00 0.00 N ATOM 16 CA VAL A 26 -2.298 3.951 -10.863 1.00 0.00 C ATOM 17 C VAL A 26 -1.438 2.869 -10.215 1.00 0.00 C ATOM 18 O VAL A 26 -1.923 1.781 -9.905 1.00 0.00 O ATOM 19 CB VAL A 26 -3.132 4.648 -9.771 1.00 0.00 C ATOM 20 CG1 VAL A 26 -2.231 5.397 -8.802 1.00 0.00 C ATOM 21 CG2 VAL A 26 -4.150 5.589 -10.399 1.00 0.00 C ATOM 0 HA VAL A 26 -1.654 4.688 -11.343 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.671 3.885 -9.210 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.840 5.882 -8.039 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.545 4.696 -8.327 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.661 6.151 -9.344 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.731 6.073 -9.614 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.631 6.347 -10.986 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.818 5.022 -11.047 1.00 0.00 H new ATOM 31 N MET A 27 -0.162 3.175 -10.012 1.00 0.00 N ATOM 32 CA MET A 27 0.765 2.230 -9.401 1.00 0.00 C ATOM 33 C MET A 27 0.977 2.552 -7.925 1.00 0.00 C ATOM 34 O MET A 27 1.058 3.719 -7.539 1.00 0.00 O ATOM 35 CB MET A 27 2.100 2.245 -10.145 1.00 0.00 C ATOM 36 CG MET A 27 2.508 0.883 -10.684 1.00 0.00 C ATOM 37 SD MET A 27 1.283 0.189 -11.812 1.00 0.00 S ATOM 38 CE MET A 27 2.173 -1.229 -12.449 1.00 0.00 C ATOM 0 H MET A 27 0.255 4.072 -10.262 1.00 0.00 H new ATOM 0 HA MET A 27 0.332 1.232 -9.472 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.038 2.951 -10.973 1.00 0.00 H new ATOM 0 HB3 MET A 27 2.877 2.609 -9.473 1.00 0.00 H new ATOM 0 HG2 MET A 27 3.463 0.972 -11.201 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.659 0.197 -9.851 1.00 0.00 H new ATOM 0 HE1 MET A 27 1.545 -1.763 -13.162 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.083 -0.894 -12.947 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.434 -1.895 -11.626 1.00 0.00 H new ATOM 48 N TRP A 28 1.055 1.511 -7.100 1.00 0.00 N ATOM 49 CA TRP A 28 1.243 1.689 -5.663 1.00 0.00 C ATOM 50 C TRP A 28 2.316 0.750 -5.119 1.00 0.00 C ATOM 51 O TRP A 28 2.983 0.046 -5.874 1.00 0.00 O ATOM 52 CB TRP A 28 -0.078 1.454 -4.929 1.00 0.00 C ATOM 53 CG TRP A 28 -1.122 2.479 -5.246 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.796 2.626 -6.423 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.610 3.505 -4.373 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.673 3.679 -6.336 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.577 4.236 -5.089 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.324 3.876 -3.055 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -3.257 5.315 -4.533 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -2.001 4.949 -2.505 1.00 0.00 C ATOM 61 CH2 TRP A 28 -2.958 5.657 -3.242 1.00 0.00 C ATOM 0 H TRP A 28 0.991 0.538 -7.401 1.00 0.00 H new ATOM 0 HA TRP A 28 1.576 2.713 -5.493 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.459 0.466 -5.188 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.106 1.453 -3.855 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.660 2.005 -7.296 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.295 3.995 -7.080 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.589 3.335 -2.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.995 5.863 -5.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.788 5.246 -1.489 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.470 6.489 -2.783 1.00 0.00 H new ATOM 72 N GLU A 29 2.469 0.754 -3.797 1.00 0.00 N ATOM 73 CA GLU A 29 3.446 -0.093 -3.118 1.00 0.00 C ATOM 74 C GLU A 29 2.944 -0.440 -1.721 1.00 0.00 C ATOM 75 O GLU A 29 2.017 0.191 -1.222 1.00 0.00 O ATOM 76 CB GLU A 29 4.801 0.612 -3.026 1.00 0.00 C ATOM 77 CG GLU A 29 4.721 2.016 -2.449 1.00 0.00 C ATOM 78 CD GLU A 29 5.891 2.342 -1.542 1.00 0.00 C ATOM 79 OE1 GLU A 29 5.862 1.928 -0.365 1.00 0.00 O ATOM 80 OE2 GLU A 29 6.835 3.013 -2.010 1.00 0.00 O ATOM 0 H GLU A 29 1.922 1.342 -3.169 1.00 0.00 H new ATOM 0 HA GLU A 29 3.573 -1.009 -3.695 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.471 0.013 -2.410 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.243 0.662 -4.021 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.686 2.738 -3.265 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.792 2.122 -1.889 1.00 0.00 H new ATOM 87 N TYR A 30 3.550 -1.443 -1.095 1.00 0.00 N ATOM 88 CA TYR A 30 3.135 -1.848 0.245 1.00 0.00 C ATOM 89 C TYR A 30 4.304 -2.406 1.052 1.00 0.00 C ATOM 90 O TYR A 30 5.141 -3.145 0.532 1.00 0.00 O ATOM 91 CB TYR A 30 2.004 -2.882 0.168 1.00 0.00 C ATOM 92 CG TYR A 30 2.449 -4.260 -0.281 1.00 0.00 C ATOM 93 CD1 TYR A 30 3.177 -5.088 0.566 1.00 0.00 C ATOM 94 CD2 TYR A 30 2.134 -4.733 -1.548 1.00 0.00 C ATOM 95 CE1 TYR A 30 3.580 -6.345 0.161 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.535 -5.990 -1.959 1.00 0.00 C ATOM 97 CZ TYR A 30 3.257 -6.791 -1.102 1.00 0.00 C ATOM 98 OH TYR A 30 3.657 -8.043 -1.509 1.00 0.00 O ATOM 0 H TYR A 30 4.320 -1.985 -1.487 1.00 0.00 H new ATOM 0 HA TYR A 30 2.769 -0.958 0.758 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.536 -2.966 1.149 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.240 -2.518 -0.519 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.431 -4.742 1.557 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.567 -4.109 -2.223 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.146 -6.976 0.831 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.283 -6.343 -2.948 1.00 0.00 H new ATOM 0 HH TYR A 30 3.347 -8.204 -2.425 1.00 0.00 H new ATOM 108 N LYS A 31 4.341 -2.052 2.334 1.00 0.00 N ATOM 109 CA LYS A 31 5.388 -2.518 3.234 1.00 0.00 C ATOM 110 C LYS A 31 4.768 -3.071 4.514 1.00 0.00 C ATOM 111 O LYS A 31 4.091 -2.351 5.247 1.00 0.00 O ATOM 112 CB LYS A 31 6.360 -1.384 3.567 1.00 0.00 C ATOM 113 CG LYS A 31 7.478 -1.796 4.509 1.00 0.00 C ATOM 114 CD LYS A 31 8.184 -0.585 5.100 1.00 0.00 C ATOM 115 CE LYS A 31 9.122 0.064 4.093 1.00 0.00 C ATOM 116 NZ LYS A 31 10.508 0.185 4.624 1.00 0.00 N ATOM 0 H LYS A 31 3.653 -1.440 2.773 1.00 0.00 H new ATOM 0 HA LYS A 31 5.944 -3.312 2.735 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.796 -1.008 2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.804 -0.560 4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.070 -2.409 5.313 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.199 -2.413 3.972 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.443 0.143 5.430 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.749 -0.887 5.982 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.135 -0.525 3.176 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.746 1.053 3.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.055 0.833 4.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.477 0.557 5.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.962 -0.751 4.627 1.00 0.00 H new ATOM 130 N TRP A 32 4.998 -4.355 4.773 1.00 0.00 N ATOM 131 CA TRP A 32 4.454 -5.004 5.961 1.00 0.00 C ATOM 132 C TRP A 32 4.840 -4.244 7.223 1.00 0.00 C ATOM 133 O TRP A 32 3.994 -3.946 8.068 1.00 0.00 O ATOM 134 CB TRP A 32 4.957 -6.446 6.051 1.00 0.00 C ATOM 135 CG TRP A 32 4.457 -7.322 4.944 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.200 -7.896 3.953 1.00 0.00 C ATOM 137 CD2 TRP A 32 3.101 -7.722 4.713 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.390 -8.630 3.122 1.00 0.00 N ATOM 139 CE2 TRP A 32 3.097 -8.539 3.566 1.00 0.00 C ATOM 140 CE3 TRP A 32 1.891 -7.472 5.365 1.00 0.00 C ATOM 141 CZ2 TRP A 32 1.931 -9.105 3.059 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.734 -8.034 4.860 1.00 0.00 C ATOM 143 CH2 TRP A 32 0.761 -8.843 3.718 1.00 0.00 C ATOM 0 H TRP A 32 5.557 -4.966 4.177 1.00 0.00 H new ATOM 0 HA TRP A 32 3.367 -5.006 5.878 1.00 0.00 H new ATOM 0 HB2 TRP A 32 6.047 -6.444 6.038 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.650 -6.871 7.007 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.269 -7.789 3.839 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.701 -9.158 2.306 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.860 -6.851 6.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 1.949 -9.728 2.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.207 -7.846 5.355 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -0.161 -9.269 3.350 1.00 0.00 H new ATOM 154 N GLU A 33 6.124 -3.934 7.344 1.00 0.00 N ATOM 155 CA GLU A 33 6.631 -3.208 8.504 1.00 0.00 C ATOM 156 C GLU A 33 6.692 -1.710 8.222 1.00 0.00 C ATOM 157 O GLU A 33 6.406 -1.263 7.111 1.00 0.00 O ATOM 158 CB GLU A 33 8.018 -3.728 8.889 1.00 0.00 C ATOM 159 CG GLU A 33 8.085 -4.298 10.297 1.00 0.00 C ATOM 160 CD GLU A 33 7.900 -5.802 10.326 1.00 0.00 C ATOM 161 OE1 GLU A 33 8.583 -6.500 9.546 1.00 0.00 O ATOM 162 OE2 GLU A 33 7.073 -6.283 11.128 1.00 0.00 O ATOM 0 H GLU A 33 6.835 -4.174 6.653 1.00 0.00 H new ATOM 0 HA GLU A 33 5.947 -3.373 9.336 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.318 -4.499 8.179 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.739 -2.915 8.800 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.047 -4.045 10.742 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.317 -3.829 10.912 1.00 0.00 H new ATOM 169 N ASN A 34 7.068 -0.938 9.236 1.00 0.00 N ATOM 170 CA ASN A 34 7.171 0.510 9.099 1.00 0.00 C ATOM 171 C ASN A 34 8.505 1.008 9.643 1.00 0.00 C ATOM 172 O ASN A 34 8.575 2.059 10.279 1.00 0.00 O ATOM 173 CB ASN A 34 6.017 1.198 9.831 1.00 0.00 C ATOM 174 CG ASN A 34 5.833 0.672 11.239 1.00 0.00 C ATOM 175 OD1 ASN A 34 6.455 1.159 12.184 1.00 0.00 O ATOM 176 ND2 ASN A 34 4.976 -0.330 11.388 1.00 0.00 N ATOM 0 H ASN A 34 7.307 -1.291 10.163 1.00 0.00 H new ATOM 0 HA ASN A 34 7.114 0.757 8.039 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.202 2.272 9.868 1.00 0.00 H new ATOM 0 HB3 ASN A 34 5.095 1.053 9.268 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.811 -0.727 12.313 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.482 -0.703 10.578 1.00 0.00 H new ATOM 183 N THR A 35 9.560 0.241 9.391 1.00 0.00 N ATOM 184 CA THR A 35 10.895 0.597 9.858 1.00 0.00 C ATOM 185 C THR A 35 11.757 1.105 8.709 1.00 0.00 C ATOM 186 O THR A 35 11.286 1.250 7.581 1.00 0.00 O ATOM 187 CB THR A 35 11.574 -0.611 10.512 1.00 0.00 C ATOM 188 OG1 THR A 35 12.314 -1.353 9.558 1.00 0.00 O ATOM 189 CG2 THR A 35 10.603 -1.560 11.170 1.00 0.00 C ATOM 0 H THR A 35 9.517 -0.632 8.865 1.00 0.00 H new ATOM 0 HA THR A 35 10.789 1.393 10.595 1.00 0.00 H new ATOM 0 HB THR A 35 12.225 -0.191 11.278 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.229 -1.483 9.883 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.151 -2.392 11.613 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.051 -1.034 11.949 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.905 -1.941 10.425 1.00 0.00 H new ATOM 197 N GLY A 36 13.029 1.352 9.002 1.00 0.00 N ATOM 198 CA GLY A 36 13.945 1.818 7.982 1.00 0.00 C ATOM 199 C GLY A 36 14.693 0.671 7.327 1.00 0.00 C ATOM 200 O GLY A 36 15.676 0.885 6.617 1.00 0.00 O ATOM 0 H GLY A 36 13.441 1.237 9.928 1.00 0.00 H new ATOM 0 HA2 GLY A 36 13.392 2.372 7.223 1.00 0.00 H new ATOM 0 HA3 GLY A 36 14.660 2.512 8.425 1.00 0.00 H new ATOM 204 N ASP A 37 14.224 -0.553 7.571 1.00 0.00 N ATOM 205 CA ASP A 37 14.850 -1.743 7.007 1.00 0.00 C ATOM 206 C ASP A 37 13.851 -2.547 6.180 1.00 0.00 C ATOM 207 O ASP A 37 14.213 -3.137 5.162 1.00 0.00 O ATOM 208 CB ASP A 37 15.428 -2.615 8.122 1.00 0.00 C ATOM 209 CG ASP A 37 16.469 -3.593 7.612 1.00 0.00 C ATOM 210 OD1 ASP A 37 17.574 -3.144 7.242 1.00 0.00 O ATOM 211 OD2 ASP A 37 16.178 -4.808 7.581 1.00 0.00 O ATOM 0 H ASP A 37 13.411 -0.744 8.157 1.00 0.00 H new ATOM 0 HA ASP A 37 15.658 -1.421 6.350 1.00 0.00 H new ATOM 0 HB2 ASP A 37 15.876 -1.976 8.883 1.00 0.00 H new ATOM 0 HB3 ASP A 37 14.620 -3.167 8.603 1.00 0.00 H new ATOM 216 N ALA A 38 12.591 -2.569 6.623 1.00 0.00 N ATOM 217 CA ALA A 38 11.540 -3.306 5.919 1.00 0.00 C ATOM 218 C ALA A 38 11.625 -3.095 4.408 1.00 0.00 C ATOM 219 O ALA A 38 11.799 -1.972 3.937 1.00 0.00 O ATOM 220 CB ALA A 38 10.169 -2.885 6.430 1.00 0.00 C ATOM 0 H ALA A 38 12.275 -2.086 7.464 1.00 0.00 H new ATOM 0 HA ALA A 38 11.687 -4.368 6.118 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.396 -3.440 5.898 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.098 -3.096 7.497 1.00 0.00 H new ATOM 0 HB3 ALA A 38 10.030 -1.817 6.261 1.00 0.00 H new ATOM 226 N GLU A 39 11.500 -4.185 3.656 1.00 0.00 N ATOM 227 CA GLU A 39 11.564 -4.119 2.202 1.00 0.00 C ATOM 228 C GLU A 39 10.488 -3.191 1.652 1.00 0.00 C ATOM 229 O GLU A 39 9.773 -2.533 2.407 1.00 0.00 O ATOM 230 CB GLU A 39 11.409 -5.517 1.598 1.00 0.00 C ATOM 231 CG GLU A 39 12.581 -5.932 0.723 1.00 0.00 C ATOM 232 CD GLU A 39 13.825 -6.254 1.528 1.00 0.00 C ATOM 233 OE1 GLU A 39 13.688 -6.830 2.628 1.00 0.00 O ATOM 234 OE2 GLU A 39 14.936 -5.929 1.059 1.00 0.00 O ATOM 0 H GLU A 39 11.354 -5.123 4.030 1.00 0.00 H new ATOM 0 HA GLU A 39 12.539 -3.719 1.924 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.293 -6.242 2.404 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.494 -5.549 1.006 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.298 -6.804 0.134 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.806 -5.131 0.019 1.00 0.00 H new ATOM 241 N LEU A 40 10.383 -3.143 0.332 1.00 0.00 N ATOM 242 CA LEU A 40 9.398 -2.294 -0.327 1.00 0.00 C ATOM 243 C LEU A 40 8.803 -2.989 -1.546 1.00 0.00 C ATOM 244 O LEU A 40 9.395 -2.987 -2.626 1.00 0.00 O ATOM 245 CB LEU A 40 10.039 -0.970 -0.746 1.00 0.00 C ATOM 246 CG LEU A 40 9.105 0.242 -0.715 1.00 0.00 C ATOM 247 CD1 LEU A 40 7.963 0.064 -1.705 1.00 0.00 C ATOM 248 CD2 LEU A 40 8.566 0.462 0.691 1.00 0.00 C ATOM 0 H LEU A 40 10.968 -3.682 -0.306 1.00 0.00 H new ATOM 0 HA LEU A 40 8.594 -2.097 0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 40 10.888 -0.772 -0.091 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.434 -1.079 -1.756 1.00 0.00 H new ATOM 0 HG LEU A 40 9.675 1.124 -1.007 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.310 0.936 -1.668 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.367 -0.044 -2.711 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.392 -0.828 -1.446 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.904 1.328 0.695 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.012 -0.421 1.010 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.396 0.637 1.376 1.00 0.00 H new ATOM 260 N TYR A 41 7.621 -3.574 -1.370 1.00 0.00 N ATOM 261 CA TYR A 41 6.940 -4.260 -2.460 1.00 0.00 C ATOM 262 C TYR A 41 5.654 -3.528 -2.823 1.00 0.00 C ATOM 263 O TYR A 41 5.469 -2.368 -2.462 1.00 0.00 O ATOM 264 CB TYR A 41 6.622 -5.708 -2.078 1.00 0.00 C ATOM 265 CG TYR A 41 7.735 -6.408 -1.329 1.00 0.00 C ATOM 266 CD1 TYR A 41 8.888 -6.820 -1.985 1.00 0.00 C ATOM 267 CD2 TYR A 41 7.628 -6.662 0.032 1.00 0.00 C ATOM 268 CE1 TYR A 41 9.904 -7.465 -1.304 1.00 0.00 C ATOM 269 CE2 TYR A 41 8.640 -7.306 0.720 1.00 0.00 C ATOM 270 CZ TYR A 41 9.774 -7.706 0.047 1.00 0.00 C ATOM 271 OH TYR A 41 10.783 -8.348 0.728 1.00 0.00 O ATOM 0 H TYR A 41 7.117 -3.586 -0.483 1.00 0.00 H new ATOM 0 HA TYR A 41 7.605 -4.266 -3.324 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.721 -5.721 -1.464 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.398 -6.271 -2.984 1.00 0.00 H new ATOM 0 HD1 TYR A 41 8.993 -6.634 -3.044 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.740 -6.351 0.562 1.00 0.00 H new ATOM 0 HE1 TYR A 41 10.795 -7.778 -1.828 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.542 -7.494 1.779 1.00 0.00 H new ATOM 0 HH TYR A 41 10.535 -8.439 1.672 1.00 0.00 H new ATOM 281 N GLY A 42 4.767 -4.215 -3.532 1.00 0.00 N ATOM 282 CA GLY A 42 3.510 -3.618 -3.919 1.00 0.00 C ATOM 283 C GLY A 42 3.541 -2.874 -5.246 1.00 0.00 C ATOM 284 O GLY A 42 2.578 -2.179 -5.561 1.00 0.00 O ATOM 0 H GLY A 42 4.899 -5.177 -3.845 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.753 -4.401 -3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.196 -2.926 -3.137 1.00 0.00 H new ATOM 288 N PRO A 43 4.609 -2.990 -6.068 1.00 0.00 N ATOM 289 CA PRO A 43 4.665 -2.292 -7.356 1.00 0.00 C ATOM 290 C PRO A 43 3.689 -2.883 -8.368 1.00 0.00 C ATOM 291 O PRO A 43 4.076 -3.279 -9.467 1.00 0.00 O ATOM 292 CB PRO A 43 6.109 -2.496 -7.817 1.00 0.00 C ATOM 293 CG PRO A 43 6.541 -3.753 -7.151 1.00 0.00 C ATOM 294 CD PRO A 43 5.821 -3.799 -5.832 1.00 0.00 C ATOM 0 HA PRO A 43 4.385 -1.243 -7.265 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.171 -2.581 -8.902 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.740 -1.656 -7.527 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.292 -4.622 -7.761 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.621 -3.765 -7.005 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.571 -4.821 -5.547 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.430 -3.384 -5.029 1.00 0.00 H new ATOM 302 N PHE A 44 2.420 -2.935 -7.982 1.00 0.00 N ATOM 303 CA PHE A 44 1.374 -3.473 -8.837 1.00 0.00 C ATOM 304 C PHE A 44 0.286 -2.431 -9.062 1.00 0.00 C ATOM 305 O PHE A 44 0.227 -1.421 -8.357 1.00 0.00 O ATOM 306 CB PHE A 44 0.775 -4.739 -8.215 1.00 0.00 C ATOM 307 CG PHE A 44 1.792 -5.623 -7.546 1.00 0.00 C ATOM 308 CD1 PHE A 44 2.163 -5.401 -6.229 1.00 0.00 C ATOM 309 CD2 PHE A 44 2.378 -6.676 -8.233 1.00 0.00 C ATOM 310 CE1 PHE A 44 3.098 -6.212 -5.611 1.00 0.00 C ATOM 311 CE2 PHE A 44 3.313 -7.488 -7.618 1.00 0.00 C ATOM 312 CZ PHE A 44 3.673 -7.255 -6.305 1.00 0.00 C ATOM 0 H PHE A 44 2.091 -2.608 -7.074 1.00 0.00 H new ATOM 0 HA PHE A 44 1.813 -3.732 -9.800 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.019 -4.452 -7.484 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.266 -5.309 -8.992 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.717 -4.586 -5.679 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.101 -6.864 -9.260 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.378 -6.028 -4.584 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.762 -8.304 -8.164 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.403 -7.888 -5.823 1.00 0.00 H new ATOM 322 N THR A 45 -0.568 -2.676 -10.046 1.00 0.00 N ATOM 323 CA THR A 45 -1.652 -1.754 -10.361 1.00 0.00 C ATOM 324 C THR A 45 -2.550 -1.542 -9.149 1.00 0.00 C ATOM 325 O THR A 45 -2.780 -2.467 -8.369 1.00 0.00 O ATOM 326 CB THR A 45 -2.478 -2.281 -11.535 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.339 -3.325 -11.115 1.00 0.00 O ATOM 328 CG2 THR A 45 -1.633 -2.814 -12.672 1.00 0.00 C ATOM 0 H THR A 45 -0.532 -3.505 -10.640 1.00 0.00 H new ATOM 0 HA THR A 45 -1.211 -0.797 -10.640 1.00 0.00 H new ATOM 0 HB THR A 45 -3.044 -1.422 -11.896 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.860 -3.647 -11.880 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.282 -3.172 -13.471 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.993 -2.019 -13.053 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.015 -3.636 -12.312 1.00 0.00 H new ATOM 336 N SER A 46 -3.062 -0.321 -8.996 1.00 0.00 N ATOM 337 CA SER A 46 -3.944 0.001 -7.878 1.00 0.00 C ATOM 338 C SER A 46 -5.007 -1.078 -7.720 1.00 0.00 C ATOM 339 O SER A 46 -5.458 -1.372 -6.612 1.00 0.00 O ATOM 340 CB SER A 46 -4.606 1.363 -8.095 1.00 0.00 C ATOM 341 OG SER A 46 -5.621 1.285 -9.082 1.00 0.00 O ATOM 0 H SER A 46 -2.881 0.457 -9.630 1.00 0.00 H new ATOM 0 HA SER A 46 -3.347 0.045 -6.967 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.033 1.717 -7.157 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.855 2.092 -8.398 1.00 0.00 H new ATOM 0 HG SER A 46 -6.030 2.168 -9.201 1.00 0.00 H new ATOM 347 N ALA A 47 -5.387 -1.676 -8.843 1.00 0.00 N ATOM 348 CA ALA A 47 -6.379 -2.736 -8.852 1.00 0.00 C ATOM 349 C ALA A 47 -5.869 -3.952 -8.090 1.00 0.00 C ATOM 350 O ALA A 47 -6.603 -4.565 -7.313 1.00 0.00 O ATOM 351 CB ALA A 47 -6.717 -3.112 -10.285 1.00 0.00 C ATOM 0 H ALA A 47 -5.018 -1.440 -9.764 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.282 -2.378 -8.357 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.462 -3.908 -10.286 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.116 -2.241 -10.805 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.816 -3.457 -10.793 1.00 0.00 H new ATOM 357 N GLN A 48 -4.604 -4.289 -8.314 1.00 0.00 N ATOM 358 CA GLN A 48 -3.986 -5.428 -7.647 1.00 0.00 C ATOM 359 C GLN A 48 -3.874 -5.178 -6.146 1.00 0.00 C ATOM 360 O GLN A 48 -3.854 -6.116 -5.346 1.00 0.00 O ATOM 361 CB GLN A 48 -2.600 -5.698 -8.240 1.00 0.00 C ATOM 362 CG GLN A 48 -2.056 -7.079 -7.915 1.00 0.00 C ATOM 363 CD GLN A 48 -2.502 -8.133 -8.911 1.00 0.00 C ATOM 364 OE1 GLN A 48 -1.745 -8.522 -9.800 1.00 0.00 O ATOM 365 NE2 GLN A 48 -3.737 -8.599 -8.765 1.00 0.00 N ATOM 0 H GLN A 48 -3.986 -3.789 -8.953 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.617 -6.303 -7.805 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -2.649 -5.582 -9.323 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -1.903 -4.946 -7.870 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -0.967 -7.041 -7.896 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.382 -7.368 -6.916 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.329 -8.247 -8.013 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.093 -9.309 -9.405 1.00 0.00 H new ATOM 374 N MET A 49 -3.817 -3.905 -5.769 1.00 0.00 N ATOM 375 CA MET A 49 -3.723 -3.526 -4.366 1.00 0.00 C ATOM 376 C MET A 49 -5.065 -3.718 -3.673 1.00 0.00 C ATOM 377 O MET A 49 -5.135 -4.259 -2.569 1.00 0.00 O ATOM 378 CB MET A 49 -3.267 -2.071 -4.230 1.00 0.00 C ATOM 379 CG MET A 49 -1.758 -1.895 -4.295 1.00 0.00 C ATOM 380 SD MET A 49 -0.890 -2.821 -3.013 1.00 0.00 S ATOM 381 CE MET A 49 -1.931 -2.498 -1.592 1.00 0.00 C ATOM 0 H MET A 49 -3.834 -3.118 -6.418 1.00 0.00 H new ATOM 0 HA MET A 49 -2.984 -4.169 -3.888 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.727 -1.480 -5.022 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.630 -1.673 -3.282 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.401 -2.216 -5.274 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.516 -0.837 -4.199 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.343 -2.600 -0.680 1.00 0.00 H new ATOM 0 HE2 MET A 49 -2.329 -1.485 -1.655 1.00 0.00 H new ATOM 0 HE3 MET A 49 -2.755 -3.211 -1.575 1.00 0.00 H new ATOM 391 N GLN A 50 -6.133 -3.280 -4.334 1.00 0.00 N ATOM 392 CA GLN A 50 -7.476 -3.414 -3.786 1.00 0.00 C ATOM 393 C GLN A 50 -7.804 -4.884 -3.552 1.00 0.00 C ATOM 394 O GLN A 50 -8.488 -5.233 -2.590 1.00 0.00 O ATOM 395 CB GLN A 50 -8.503 -2.791 -4.733 1.00 0.00 C ATOM 396 CG GLN A 50 -8.669 -1.291 -4.548 1.00 0.00 C ATOM 397 CD GLN A 50 -8.082 -0.491 -5.695 1.00 0.00 C ATOM 398 OE1 GLN A 50 -7.030 0.267 -5.408 1.00 0.00 O flip ATOM 399 NE2 GLN A 50 -8.567 -0.555 -6.824 1.00 0.00 N flip ATOM 0 H GLN A 50 -6.093 -2.830 -5.249 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.516 -2.887 -2.833 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.204 -2.991 -5.762 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -9.467 -3.276 -4.581 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -9.729 -1.056 -4.452 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -8.190 -0.989 -3.617 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.376 -1.151 -6.998 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.160 -0.012 -7.585 1.00 0.00 H new ATOM 408 N THR A 51 -7.300 -5.741 -4.434 1.00 0.00 N ATOM 409 CA THR A 51 -7.527 -7.174 -4.320 1.00 0.00 C ATOM 410 C THR A 51 -6.906 -7.709 -3.035 1.00 0.00 C ATOM 411 O THR A 51 -7.600 -8.254 -2.180 1.00 0.00 O ATOM 412 CB THR A 51 -6.943 -7.908 -5.529 1.00 0.00 C ATOM 413 OG1 THR A 51 -7.568 -7.477 -6.726 1.00 0.00 O ATOM 414 CG2 THR A 51 -7.094 -9.413 -5.449 1.00 0.00 C ATOM 0 H THR A 51 -6.732 -5.466 -5.235 1.00 0.00 H new ATOM 0 HA THR A 51 -8.602 -7.349 -4.291 1.00 0.00 H new ATOM 0 HB THR A 51 -5.880 -7.666 -5.527 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.295 -6.557 -6.924 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.659 -9.870 -6.338 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.580 -9.784 -4.562 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.152 -9.670 -5.390 1.00 0.00 H new ATOM 422 N TRP A 52 -5.593 -7.543 -2.903 1.00 0.00 N ATOM 423 CA TRP A 52 -4.882 -8.004 -1.718 1.00 0.00 C ATOM 424 C TRP A 52 -5.502 -7.421 -0.451 1.00 0.00 C ATOM 425 O TRP A 52 -5.723 -8.130 0.530 1.00 0.00 O ATOM 426 CB TRP A 52 -3.408 -7.611 -1.803 1.00 0.00 C ATOM 427 CG TRP A 52 -2.599 -8.517 -2.678 1.00 0.00 C ATOM 428 CD1 TRP A 52 -2.535 -9.880 -2.615 1.00 0.00 C ATOM 429 CD2 TRP A 52 -1.735 -8.123 -3.750 1.00 0.00 C ATOM 430 NE1 TRP A 52 -1.683 -10.356 -3.582 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.180 -9.297 -4.292 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.378 -6.891 -4.303 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -0.287 -9.274 -5.360 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.493 -6.869 -5.363 1.00 0.00 C ATOM 435 CH2 TRP A 52 0.045 -8.053 -5.882 1.00 0.00 C ATOM 0 H TRP A 52 -5.002 -7.093 -3.602 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.962 -9.090 -1.674 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.333 -6.591 -2.181 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.981 -7.611 -0.800 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.075 -10.493 -1.909 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.461 -11.338 -3.745 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.787 -5.972 -3.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 0.129 -10.186 -5.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.211 -5.922 -5.799 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.736 -8.002 -6.711 1.00 0.00 H new ATOM 446 N VAL A 53 -5.781 -6.122 -0.485 1.00 0.00 N ATOM 447 CA VAL A 53 -6.376 -5.433 0.654 1.00 0.00 C ATOM 448 C VAL A 53 -7.786 -5.946 0.935 1.00 0.00 C ATOM 449 O VAL A 53 -8.136 -6.233 2.079 1.00 0.00 O ATOM 450 CB VAL A 53 -6.423 -3.909 0.416 1.00 0.00 C ATOM 451 CG1 VAL A 53 -7.066 -3.193 1.594 1.00 0.00 C ATOM 452 CG2 VAL A 53 -5.025 -3.369 0.158 1.00 0.00 C ATOM 0 H VAL A 53 -5.604 -5.524 -1.292 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.747 -5.639 1.520 1.00 0.00 H new ATOM 0 HB VAL A 53 -7.035 -3.721 -0.466 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -7.087 -2.120 1.401 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -8.084 -3.557 1.729 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.488 -3.388 2.498 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.076 -2.293 -0.008 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.391 -3.574 1.021 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.605 -3.853 -0.724 1.00 0.00 H new ATOM 462 N SER A 54 -8.588 -6.056 -0.117 1.00 0.00 N ATOM 463 CA SER A 54 -9.962 -6.531 0.013 1.00 0.00 C ATOM 464 C SER A 54 -10.007 -8.041 0.226 1.00 0.00 C ATOM 465 O SER A 54 -10.901 -8.556 0.898 1.00 0.00 O ATOM 466 CB SER A 54 -10.771 -6.155 -1.229 1.00 0.00 C ATOM 467 OG SER A 54 -10.732 -4.758 -1.460 1.00 0.00 O ATOM 0 H SER A 54 -8.311 -5.823 -1.071 1.00 0.00 H new ATOM 0 HA SER A 54 -10.401 -6.051 0.887 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.375 -6.681 -2.098 1.00 0.00 H new ATOM 0 HB3 SER A 54 -11.805 -6.477 -1.105 1.00 0.00 H new ATOM 0 HG SER A 54 -9.826 -4.496 -1.727 1.00 0.00 H new ATOM 473 N GLU A 55 -9.043 -8.748 -0.355 1.00 0.00 N ATOM 474 CA GLU A 55 -8.980 -10.200 -0.231 1.00 0.00 C ATOM 475 C GLU A 55 -8.730 -10.616 1.214 1.00 0.00 C ATOM 476 O GLU A 55 -9.158 -11.688 1.643 1.00 0.00 O ATOM 477 CB GLU A 55 -7.880 -10.762 -1.137 1.00 0.00 C ATOM 478 CG GLU A 55 -7.828 -12.281 -1.166 1.00 0.00 C ATOM 479 CD GLU A 55 -9.181 -12.907 -1.444 1.00 0.00 C ATOM 480 OE1 GLU A 55 -9.984 -12.289 -2.174 1.00 0.00 O ATOM 481 OE2 GLU A 55 -9.438 -14.017 -0.931 1.00 0.00 O ATOM 0 H GLU A 55 -8.295 -8.339 -0.916 1.00 0.00 H new ATOM 0 HA GLU A 55 -9.942 -10.608 -0.542 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.033 -10.393 -2.151 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.915 -10.381 -0.802 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -7.120 -12.602 -1.930 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.453 -12.646 -0.210 1.00 0.00 H new ATOM 488 N GLY A 56 -8.038 -9.763 1.963 1.00 0.00 N ATOM 489 CA GLY A 56 -7.749 -10.064 3.354 1.00 0.00 C ATOM 490 C GLY A 56 -6.268 -10.264 3.621 1.00 0.00 C ATOM 491 O GLY A 56 -5.874 -10.586 4.742 1.00 0.00 O ATOM 0 H GLY A 56 -7.673 -8.870 1.632 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.119 -9.252 3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.290 -10.964 3.646 1.00 0.00 H new ATOM 495 N TYR A 57 -5.444 -10.077 2.594 1.00 0.00 N ATOM 496 CA TYR A 57 -4.002 -10.242 2.734 1.00 0.00 C ATOM 497 C TYR A 57 -3.445 -9.297 3.796 1.00 0.00 C ATOM 498 O TYR A 57 -2.432 -9.590 4.431 1.00 0.00 O ATOM 499 CB TYR A 57 -3.306 -9.995 1.393 1.00 0.00 C ATOM 500 CG TYR A 57 -2.519 -11.186 0.892 1.00 0.00 C ATOM 501 CD1 TYR A 57 -3.100 -12.447 0.826 1.00 0.00 C ATOM 502 CD2 TYR A 57 -1.198 -11.049 0.487 1.00 0.00 C ATOM 503 CE1 TYR A 57 -2.384 -13.538 0.369 1.00 0.00 C ATOM 504 CE2 TYR A 57 -0.477 -12.135 0.029 1.00 0.00 C ATOM 505 CZ TYR A 57 -1.074 -13.376 -0.028 1.00 0.00 C ATOM 506 OH TYR A 57 -0.358 -14.460 -0.483 1.00 0.00 O ATOM 0 H TYR A 57 -5.750 -9.812 1.658 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.808 -11.267 3.051 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -4.055 -9.725 0.648 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.635 -9.142 1.493 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.126 -12.577 1.136 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.727 -10.078 0.531 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -2.849 -14.512 0.323 1.00 0.00 H new ATOM 0 HE2 TYR A 57 0.550 -12.012 -0.283 1.00 0.00 H new ATOM 0 HH TYR A 57 0.548 -14.176 -0.724 1.00 0.00 H new ATOM 516 N PHE A 58 -4.112 -8.163 3.983 1.00 0.00 N ATOM 517 CA PHE A 58 -3.683 -7.176 4.968 1.00 0.00 C ATOM 518 C PHE A 58 -4.780 -6.927 5.999 1.00 0.00 C ATOM 519 O PHE A 58 -5.515 -5.944 5.912 1.00 0.00 O ATOM 520 CB PHE A 58 -3.305 -5.860 4.280 1.00 0.00 C ATOM 521 CG PHE A 58 -2.607 -6.045 2.959 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.672 -7.052 2.790 1.00 0.00 C ATOM 523 CD2 PHE A 58 -2.891 -5.211 1.890 1.00 0.00 C ATOM 524 CE1 PHE A 58 -1.030 -7.225 1.579 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.252 -5.378 0.675 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.321 -6.387 0.521 1.00 0.00 C ATOM 0 H PHE A 58 -4.952 -7.904 3.465 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.806 -7.571 5.481 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.208 -5.270 4.124 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.659 -5.286 4.944 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.442 -7.710 3.615 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.619 -4.422 2.007 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.302 -8.014 1.460 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.480 -4.721 -0.151 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.821 -6.520 -0.427 1.00 0.00 H new ATOM 536 N PRO A 59 -4.906 -7.821 6.995 1.00 0.00 N ATOM 537 CA PRO A 59 -5.920 -7.696 8.047 1.00 0.00 C ATOM 538 C PRO A 59 -5.610 -6.567 9.023 1.00 0.00 C ATOM 539 O PRO A 59 -6.514 -5.986 9.624 1.00 0.00 O ATOM 540 CB PRO A 59 -5.861 -9.048 8.758 1.00 0.00 C ATOM 541 CG PRO A 59 -4.472 -9.533 8.532 1.00 0.00 C ATOM 542 CD PRO A 59 -4.070 -9.025 7.174 1.00 0.00 C ATOM 0 HA PRO A 59 -6.902 -7.455 7.639 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.077 -8.946 9.822 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.595 -9.743 8.349 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.798 -9.160 9.303 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.428 -10.621 8.570 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -3.007 -8.785 7.133 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.260 -9.765 6.396 1.00 0.00 H new ATOM 550 N ASP A 60 -4.326 -6.262 9.177 1.00 0.00 N ATOM 551 CA ASP A 60 -3.895 -5.204 10.082 1.00 0.00 C ATOM 552 C ASP A 60 -3.474 -3.952 9.312 1.00 0.00 C ATOM 553 O ASP A 60 -3.211 -2.907 9.909 1.00 0.00 O ATOM 554 CB ASP A 60 -2.737 -5.697 10.950 1.00 0.00 C ATOM 555 CG ASP A 60 -2.270 -4.652 11.945 1.00 0.00 C ATOM 556 OD1 ASP A 60 -2.882 -4.547 13.028 1.00 0.00 O ATOM 557 OD2 ASP A 60 -1.291 -3.938 11.642 1.00 0.00 O ATOM 0 H ASP A 60 -3.566 -6.733 8.686 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.739 -4.941 10.720 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -3.046 -6.593 11.488 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.903 -5.982 10.309 1.00 0.00 H new ATOM 562 N GLY A 61 -3.407 -4.060 7.987 1.00 0.00 N ATOM 563 CA GLY A 61 -3.013 -2.928 7.171 1.00 0.00 C ATOM 564 C GLY A 61 -1.543 -2.966 6.802 1.00 0.00 C ATOM 565 O GLY A 61 -0.750 -3.644 7.456 1.00 0.00 O ATOM 0 H GLY A 61 -3.619 -4.911 7.466 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.613 -2.913 6.261 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.226 -2.004 7.709 1.00 0.00 H new ATOM 569 N VAL A 62 -1.178 -2.235 5.755 1.00 0.00 N ATOM 570 CA VAL A 62 0.207 -2.188 5.304 1.00 0.00 C ATOM 571 C VAL A 62 0.614 -0.771 4.924 1.00 0.00 C ATOM 572 O VAL A 62 -0.234 0.102 4.741 1.00 0.00 O ATOM 573 CB VAL A 62 0.438 -3.114 4.094 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.407 -4.573 4.521 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.594 -2.846 3.008 1.00 0.00 C ATOM 0 H VAL A 62 -1.821 -1.667 5.203 1.00 0.00 H new ATOM 0 HA VAL A 62 0.820 -2.530 6.138 1.00 0.00 H new ATOM 0 HB VAL A 62 1.425 -2.902 3.684 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.572 -5.210 3.652 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.190 -4.753 5.257 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.564 -4.803 4.960 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.413 -3.510 2.163 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.594 -3.026 3.404 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.515 -1.810 2.679 1.00 0.00 H new ATOM 585 N TYR A 63 1.918 -0.552 4.803 1.00 0.00 N ATOM 586 CA TYR A 63 2.444 0.754 4.438 1.00 0.00 C ATOM 587 C TYR A 63 2.272 0.994 2.941 1.00 0.00 C ATOM 588 O TYR A 63 3.182 0.735 2.154 1.00 0.00 O ATOM 589 CB TYR A 63 3.920 0.842 4.822 1.00 0.00 C ATOM 590 CG TYR A 63 4.207 1.833 5.928 1.00 0.00 C ATOM 591 CD1 TYR A 63 3.367 1.937 7.029 1.00 0.00 C ATOM 592 CD2 TYR A 63 5.320 2.660 5.872 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.627 2.839 8.043 1.00 0.00 C ATOM 594 CE2 TYR A 63 5.589 3.565 6.882 1.00 0.00 C ATOM 595 CZ TYR A 63 4.739 3.651 7.965 1.00 0.00 C ATOM 596 OH TYR A 63 5.002 4.550 8.974 1.00 0.00 O ATOM 0 H TYR A 63 2.631 -1.266 4.953 1.00 0.00 H new ATOM 0 HA TYR A 63 1.890 1.523 4.977 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.264 -0.144 5.133 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.499 1.118 3.941 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.496 1.302 7.094 1.00 0.00 H new ATOM 0 HD2 TYR A 63 5.987 2.596 5.025 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.963 2.908 8.892 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.460 4.201 6.823 1.00 0.00 H new ATOM 0 HH TYR A 63 5.822 5.044 8.766 1.00 0.00 H new ATOM 606 N CYS A 64 1.096 1.476 2.553 1.00 0.00 N ATOM 607 CA CYS A 64 0.808 1.733 1.148 1.00 0.00 C ATOM 608 C CYS A 64 1.315 3.104 0.715 1.00 0.00 C ATOM 609 O CYS A 64 1.349 4.049 1.506 1.00 0.00 O ATOM 610 CB CYS A 64 -0.694 1.626 0.882 1.00 0.00 C ATOM 611 SG CYS A 64 -1.242 -0.029 0.402 1.00 0.00 S ATOM 0 H CYS A 64 0.330 1.696 3.190 1.00 0.00 H new ATOM 0 HA CYS A 64 1.331 0.977 0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.234 1.930 1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.964 2.329 0.094 1.00 0.00 H new ATOM 0 HG CYS A 64 -2.526 -0.019 0.201 1.00 0.00 H new ATOM 617 N ARG A 65 1.711 3.198 -0.551 1.00 0.00 N ATOM 618 CA ARG A 65 2.221 4.437 -1.113 1.00 0.00 C ATOM 619 C ARG A 65 2.240 4.344 -2.639 1.00 0.00 C ATOM 620 O ARG A 65 2.428 3.265 -3.201 1.00 0.00 O ATOM 621 CB ARG A 65 3.624 4.715 -0.556 1.00 0.00 C ATOM 622 CG ARG A 65 4.457 5.668 -1.399 1.00 0.00 C ATOM 623 CD ARG A 65 4.984 6.832 -0.575 1.00 0.00 C ATOM 624 NE ARG A 65 4.115 8.003 -0.669 1.00 0.00 N ATOM 625 CZ ARG A 65 3.892 8.671 -1.799 1.00 0.00 C ATOM 626 NH1 ARG A 65 4.482 8.297 -2.927 1.00 0.00 N ATOM 627 NH2 ARG A 65 3.078 9.718 -1.802 1.00 0.00 N ATOM 0 H ARG A 65 1.686 2.420 -1.210 1.00 0.00 H new ATOM 0 HA ARG A 65 1.570 5.265 -0.832 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.528 5.127 0.448 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.159 3.770 -0.463 1.00 0.00 H new ATOM 0 HG2 ARG A 65 5.293 5.127 -1.841 1.00 0.00 H new ATOM 0 HG3 ARG A 65 3.853 6.049 -2.222 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.072 6.528 0.468 1.00 0.00 H new ATOM 0 HD3 ARG A 65 5.985 7.095 -0.916 1.00 0.00 H new ATOM 0 HE ARG A 65 3.652 8.327 0.180 1.00 0.00 H new ATOM 0 HH11 ARG A 65 5.110 7.494 -2.932 1.00 0.00 H new ATOM 0 HH12 ARG A 65 4.307 8.813 -3.789 1.00 0.00 H new ATOM 0 HH21 ARG A 65 2.622 10.012 -0.938 1.00 0.00 H new ATOM 0 HH22 ARG A 65 2.908 10.229 -2.668 1.00 0.00 H new ATOM 641 N LYS A 66 2.042 5.476 -3.306 1.00 0.00 N ATOM 642 CA LYS A 66 2.034 5.512 -4.760 1.00 0.00 C ATOM 643 C LYS A 66 3.451 5.629 -5.308 1.00 0.00 C ATOM 644 O LYS A 66 4.228 6.481 -4.879 1.00 0.00 O ATOM 645 CB LYS A 66 1.188 6.688 -5.243 1.00 0.00 C ATOM 646 CG LYS A 66 -0.281 6.346 -5.420 1.00 0.00 C ATOM 647 CD LYS A 66 -1.022 7.441 -6.169 1.00 0.00 C ATOM 648 CE LYS A 66 -1.710 8.402 -5.213 1.00 0.00 C ATOM 649 NZ LYS A 66 -0.978 9.694 -5.101 1.00 0.00 N ATOM 0 H LYS A 66 1.885 6.380 -2.861 1.00 0.00 H new ATOM 0 HA LYS A 66 1.602 4.581 -5.127 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.279 7.507 -4.530 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.586 7.046 -6.192 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.374 5.406 -5.963 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.741 6.197 -4.443 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -0.322 7.991 -6.798 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.762 6.993 -6.832 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.727 8.590 -5.557 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.786 7.942 -4.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -1.480 10.321 -4.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.015 9.518 -4.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -0.927 10.146 -6.036 1.00 0.00 H new ATOM 663 N LEU A 67 3.778 4.760 -6.257 1.00 0.00 N ATOM 664 CA LEU A 67 5.101 4.755 -6.870 1.00 0.00 C ATOM 665 C LEU A 67 5.408 6.105 -7.511 1.00 0.00 C ATOM 666 O LEU A 67 6.299 6.826 -7.065 1.00 0.00 O ATOM 667 CB LEU A 67 5.198 3.645 -7.920 1.00 0.00 C ATOM 668 CG LEU A 67 4.523 2.324 -7.539 1.00 0.00 C ATOM 669 CD1 LEU A 67 4.757 1.279 -8.613 1.00 0.00 C ATOM 670 CD2 LEU A 67 5.035 1.827 -6.198 1.00 0.00 C ATOM 0 H LEU A 67 3.144 4.048 -6.619 1.00 0.00 H new ATOM 0 HA LEU A 67 5.836 4.568 -6.087 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.755 4.006 -8.848 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.251 3.451 -8.123 1.00 0.00 H new ATOM 0 HG LEU A 67 3.451 2.501 -7.454 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.270 0.347 -8.326 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.342 1.629 -9.558 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.827 1.109 -8.728 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.543 0.888 -5.946 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.112 1.668 -6.256 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.818 2.568 -5.428 1.00 0.00 H new ATOM 773 N TYR A 75 1.594 5.567 3.590 1.00 0.00 N ATOM 774 CA TYR A 75 0.153 5.690 3.785 1.00 0.00 C ATOM 775 C TYR A 75 -0.476 4.326 4.047 1.00 0.00 C ATOM 776 O TYR A 75 -0.495 3.462 3.170 1.00 0.00 O ATOM 777 CB TYR A 75 -0.498 6.344 2.562 1.00 0.00 C ATOM 778 CG TYR A 75 -1.014 7.740 2.827 1.00 0.00 C ATOM 779 CD1 TYR A 75 -1.823 8.005 3.925 1.00 0.00 C ATOM 780 CD2 TYR A 75 -0.689 8.794 1.982 1.00 0.00 C ATOM 781 CE1 TYR A 75 -2.297 9.279 4.172 1.00 0.00 C ATOM 782 CE2 TYR A 75 -1.159 10.072 2.223 1.00 0.00 C ATOM 783 CZ TYR A 75 -1.961 10.308 3.318 1.00 0.00 C ATOM 784 OH TYR A 75 -2.431 11.579 3.561 1.00 0.00 O ATOM 0 HA TYR A 75 -0.019 6.323 4.656 1.00 0.00 H new ATOM 0 HB2 TYR A 75 0.229 6.382 1.750 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -1.323 5.719 2.222 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -2.086 7.201 4.597 1.00 0.00 H new ATOM 0 HD2 TYR A 75 -0.059 8.612 1.123 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -2.927 9.468 5.029 1.00 0.00 H new ATOM 0 HE2 TYR A 75 -0.899 10.881 1.556 1.00 0.00 H new ATOM 0 HH TYR A 75 -2.102 12.188 2.867 1.00 0.00 H new ATOM 794 N ASN A 76 -0.988 4.136 5.259 1.00 0.00 N ATOM 795 CA ASN A 76 -1.618 2.875 5.635 1.00 0.00 C ATOM 796 C ASN A 76 -2.807 2.570 4.731 1.00 0.00 C ATOM 797 O ASN A 76 -3.701 3.399 4.564 1.00 0.00 O ATOM 798 CB ASN A 76 -2.070 2.919 7.095 1.00 0.00 C ATOM 799 CG ASN A 76 -2.548 1.568 7.593 1.00 0.00 C ATOM 800 OD1 ASN A 76 -2.509 0.576 6.864 1.00 0.00 O ATOM 801 ND2 ASN A 76 -3.003 1.523 8.839 1.00 0.00 N ATOM 0 H ASN A 76 -0.979 4.839 5.998 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.881 2.081 5.516 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -1.244 3.261 7.718 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -2.873 3.648 7.202 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -3.338 0.642 9.228 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -3.017 2.370 9.408 1.00 0.00 H new ATOM 808 N SER A 77 -2.811 1.374 4.148 1.00 0.00 N ATOM 809 CA SER A 77 -3.891 0.958 3.258 1.00 0.00 C ATOM 810 C SER A 77 -5.252 1.136 3.924 1.00 0.00 C ATOM 811 O SER A 77 -6.253 1.394 3.255 1.00 0.00 O ATOM 812 CB SER A 77 -3.702 -0.503 2.845 1.00 0.00 C ATOM 813 OG SER A 77 -4.077 -1.382 3.890 1.00 0.00 O ATOM 0 H SER A 77 -2.078 0.676 4.276 1.00 0.00 H new ATOM 0 HA SER A 77 -3.858 1.590 2.371 1.00 0.00 H new ATOM 0 HB2 SER A 77 -4.299 -0.713 1.957 1.00 0.00 H new ATOM 0 HB3 SER A 77 -2.660 -0.676 2.577 1.00 0.00 H new ATOM 0 HG SER A 77 -3.948 -2.309 3.600 1.00 0.00 H new ATOM 819 N LYS A 78 -5.281 0.998 5.245 1.00 0.00 N ATOM 820 CA LYS A 78 -6.519 1.146 6.003 1.00 0.00 C ATOM 821 C LYS A 78 -6.927 2.614 6.121 1.00 0.00 C ATOM 822 O LYS A 78 -8.013 2.925 6.610 1.00 0.00 O ATOM 823 CB LYS A 78 -6.361 0.536 7.395 1.00 0.00 C ATOM 824 CG LYS A 78 -7.639 -0.089 7.935 1.00 0.00 C ATOM 825 CD LYS A 78 -7.421 -1.534 8.360 1.00 0.00 C ATOM 826 CE LYS A 78 -7.993 -2.509 7.343 1.00 0.00 C ATOM 827 NZ LYS A 78 -9.262 -3.126 7.819 1.00 0.00 N ATOM 0 H LYS A 78 -4.462 0.784 5.814 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.306 0.618 5.465 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.580 -0.224 7.363 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.025 1.310 8.085 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -7.997 0.491 8.786 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -8.416 -0.047 7.171 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -6.354 -1.720 8.484 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -7.889 -1.703 9.330 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -8.173 -1.989 6.402 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -7.262 -3.292 7.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -9.620 -3.784 7.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -9.086 -3.644 8.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -9.968 -2.381 7.989 1.00 0.00 H new ATOM 841 N ARG A 79 -6.055 3.516 5.674 1.00 0.00 N ATOM 842 CA ARG A 79 -6.338 4.947 5.738 1.00 0.00 C ATOM 843 C ARG A 79 -6.405 5.566 4.340 1.00 0.00 C ATOM 844 O ARG A 79 -6.510 6.785 4.199 1.00 0.00 O ATOM 845 CB ARG A 79 -5.270 5.659 6.574 1.00 0.00 C ATOM 846 CG ARG A 79 -5.846 6.554 7.659 1.00 0.00 C ATOM 847 CD ARG A 79 -5.847 5.860 9.012 1.00 0.00 C ATOM 848 NE ARG A 79 -5.700 6.807 10.115 1.00 0.00 N ATOM 849 CZ ARG A 79 -5.306 6.466 11.340 1.00 0.00 C ATOM 850 NH1 ARG A 79 -5.020 5.201 11.624 1.00 0.00 N ATOM 851 NH2 ARG A 79 -5.200 7.391 12.284 1.00 0.00 N ATOM 0 H ARG A 79 -5.150 3.282 5.265 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.312 5.074 6.211 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -4.624 4.912 7.035 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.644 6.259 5.914 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.264 7.473 7.721 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.864 6.839 7.394 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.777 5.304 9.133 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -5.035 5.134 9.047 1.00 0.00 H new ATOM 0 HE ARG A 79 -5.912 7.788 9.936 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -5.102 4.485 10.902 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -4.719 4.945 12.564 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -5.420 8.364 12.072 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -4.898 7.130 13.223 1.00 0.00 H new ATOM 865 N ILE A 80 -6.345 4.726 3.311 1.00 0.00 N ATOM 866 CA ILE A 80 -6.401 5.200 1.934 1.00 0.00 C ATOM 867 C ILE A 80 -7.769 4.928 1.316 1.00 0.00 C ATOM 868 O ILE A 80 -8.467 3.994 1.713 1.00 0.00 O ATOM 869 CB ILE A 80 -5.312 4.535 1.072 1.00 0.00 C ATOM 870 CG1 ILE A 80 -3.927 4.860 1.632 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.421 4.988 -0.380 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.794 4.296 0.807 1.00 0.00 C ATOM 0 H ILE A 80 -6.258 3.714 3.406 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.227 6.276 1.957 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.458 3.455 1.102 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -3.815 5.942 1.696 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.854 4.471 2.648 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.642 4.506 -0.971 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.399 4.712 -0.775 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.300 6.070 -0.434 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.842 4.566 1.264 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.881 3.210 0.764 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.841 4.704 -0.203 1.00 0.00 H new ATOM 884 N ASP A 81 -8.144 5.747 0.339 1.00 0.00 N ATOM 885 CA ASP A 81 -9.426 5.592 -0.338 1.00 0.00 C ATOM 886 C ASP A 81 -9.242 4.927 -1.698 1.00 0.00 C ATOM 887 O ASP A 81 -8.605 5.485 -2.591 1.00 0.00 O ATOM 888 CB ASP A 81 -10.105 6.952 -0.510 1.00 0.00 C ATOM 889 CG ASP A 81 -11.612 6.833 -0.636 1.00 0.00 C ATOM 890 OD1 ASP A 81 -12.083 5.805 -1.167 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.319 7.768 -0.205 1.00 0.00 O ATOM 0 H ASP A 81 -7.578 6.525 -0.001 1.00 0.00 H new ATOM 0 HA ASP A 81 -10.060 4.954 0.278 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -9.863 7.586 0.343 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.707 7.445 -1.397 1.00 0.00 H new ATOM 896 N PHE A 82 -9.804 3.732 -1.849 1.00 0.00 N ATOM 897 CA PHE A 82 -9.700 2.993 -3.101 1.00 0.00 C ATOM 898 C PHE A 82 -10.938 3.210 -3.966 1.00 0.00 C ATOM 899 O PHE A 82 -11.386 2.301 -4.666 1.00 0.00 O ATOM 900 CB PHE A 82 -9.513 1.500 -2.824 1.00 0.00 C ATOM 901 CG PHE A 82 -8.217 1.173 -2.137 1.00 0.00 C ATOM 902 CD1 PHE A 82 -7.035 1.783 -2.530 1.00 0.00 C ATOM 903 CD2 PHE A 82 -8.180 0.255 -1.101 1.00 0.00 C ATOM 904 CE1 PHE A 82 -5.842 1.484 -1.900 1.00 0.00 C ATOM 905 CE2 PHE A 82 -6.989 -0.049 -0.467 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.819 0.567 -0.868 1.00 0.00 C ATOM 0 H PHE A 82 -10.336 3.256 -1.120 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.830 3.366 -3.642 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -10.340 1.147 -2.208 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -9.562 0.955 -3.767 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -7.047 2.500 -3.338 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -9.092 -0.229 -0.784 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -4.929 1.967 -2.214 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -6.974 -0.767 0.340 1.00 0.00 H new ATOM 0 HZ PHE A 82 -4.888 0.331 -0.375 1.00 0.00 H new ATOM 916 N ASP A 83 -11.486 4.419 -3.915 1.00 0.00 N ATOM 917 CA ASP A 83 -12.670 4.757 -4.695 1.00 0.00 C ATOM 918 C ASP A 83 -12.531 6.141 -5.323 1.00 0.00 C ATOM 919 O ASP A 83 -13.526 6.824 -5.570 1.00 0.00 O ATOM 920 CB ASP A 83 -13.919 4.708 -3.813 1.00 0.00 C ATOM 921 CG ASP A 83 -14.557 3.333 -3.791 1.00 0.00 C ATOM 922 OD1 ASP A 83 -15.259 2.990 -4.765 1.00 0.00 O ATOM 923 OD2 ASP A 83 -14.355 2.600 -2.801 1.00 0.00 O ATOM 0 H ASP A 83 -11.128 5.182 -3.341 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.769 4.023 -5.495 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.654 4.999 -2.796 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -14.645 5.437 -4.175 1.00 0.00 H new ATOM 928 N LEU A 84 -11.292 6.547 -5.582 1.00 0.00 N ATOM 929 CA LEU A 84 -11.022 7.844 -6.183 1.00 0.00 C ATOM 930 C LEU A 84 -9.799 7.777 -7.092 1.00 0.00 C ATOM 931 O LEU A 84 -9.081 8.762 -7.256 1.00 0.00 O ATOM 932 CB LEU A 84 -10.807 8.904 -5.100 1.00 0.00 C ATOM 933 CG LEU A 84 -11.664 8.735 -3.844 1.00 0.00 C ATOM 934 CD1 LEU A 84 -11.107 9.571 -2.701 1.00 0.00 C ATOM 935 CD2 LEU A 84 -13.109 9.115 -4.130 1.00 0.00 C ATOM 0 H LEU A 84 -10.459 5.993 -5.384 1.00 0.00 H new ATOM 0 HA LEU A 84 -11.888 8.122 -6.784 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -9.757 8.894 -4.808 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -11.009 9.885 -5.529 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.637 7.687 -3.547 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -11.729 9.438 -1.816 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -10.089 9.252 -2.480 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -11.103 10.623 -2.988 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -13.704 8.989 -3.226 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -13.155 10.155 -4.452 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.505 8.474 -4.917 1.00 0.00 H new ATOM 947 N TYR A 85 -9.570 6.608 -7.680 1.00 0.00 N ATOM 948 CA TYR A 85 -8.435 6.410 -8.572 1.00 0.00 C ATOM 949 C TYR A 85 -8.864 5.694 -9.849 1.00 0.00 C ATOM 950 O TYR A 85 -8.600 6.165 -10.955 1.00 0.00 O ATOM 951 CB TYR A 85 -7.342 5.607 -7.865 1.00 0.00 C ATOM 952 CG TYR A 85 -6.763 6.306 -6.655 1.00 0.00 C ATOM 953 CD1 TYR A 85 -6.078 7.507 -6.785 1.00 0.00 C ATOM 954 CD2 TYR A 85 -6.904 5.765 -5.383 1.00 0.00 C ATOM 955 CE1 TYR A 85 -5.548 8.149 -5.682 1.00 0.00 C ATOM 956 CE2 TYR A 85 -6.377 6.402 -4.275 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.700 7.592 -4.429 1.00 0.00 C ATOM 958 OH TYR A 85 -5.173 8.229 -3.329 1.00 0.00 O ATOM 0 H TYR A 85 -10.156 5.783 -7.554 1.00 0.00 H new ATOM 0 HA TYR A 85 -8.041 7.389 -8.843 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.751 4.645 -7.557 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -6.540 5.400 -8.573 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -5.958 7.946 -7.764 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -7.434 4.832 -5.258 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -5.017 9.082 -5.800 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -6.495 5.969 -3.293 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.368 7.706 -2.523 1.00 0.00 H new ATOM 968 N THR A 86 -9.527 4.553 -9.688 1.00 0.00 N ATOM 969 CA THR A 86 -9.992 3.772 -10.828 1.00 0.00 C ATOM 970 C THR A 86 -11.513 3.818 -10.936 1.00 0.00 C ATOM 971 O THR A 86 -12.040 3.502 -12.023 1.00 0.00 O ATOM 972 CB THR A 86 -9.522 2.322 -10.705 1.00 0.00 C ATOM 973 OG1 THR A 86 -10.086 1.523 -11.731 1.00 0.00 O ATOM 974 CG2 THR A 86 -9.882 1.688 -9.378 1.00 0.00 C ATOM 975 OXT THR A 86 -12.166 4.170 -9.930 1.00 0.00 O ATOM 0 H THR A 86 -9.754 4.149 -8.779 1.00 0.00 H new ATOM 0 HA THR A 86 -9.568 4.209 -11.732 1.00 0.00 H new ATOM 0 HB THR A 86 -8.436 2.361 -10.788 1.00 0.00 H new ATOM 0 HG1 THR A 86 -10.889 1.961 -12.083 1.00 0.00 H new ATOM 0 HG21 THR A 86 -9.520 0.660 -9.356 1.00 0.00 H new ATOM 0 HG22 THR A 86 -9.421 2.253 -8.568 1.00 0.00 H new ATOM 0 HG23 THR A 86 -10.965 1.694 -9.254 1.00 0.00 H new