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 -150:sc= -2.26 (180deg=-1.89) USER MOD Set 1.2: A 64 CYS SG : rot -40:sc= -1.55 USER MOD Set 1.3: A 77 SER OG : rot 18:sc= 0.321 USER MOD Set 2.1: A 34 ASN : amide:sc= -5.03! C(o=-5!,f=-6.2!) USER MOD Set 2.2: A 63 TYR OH : rot 180:sc= -0.02 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+ -124:sc= -0.163 (180deg=-0.224) USER MOD Single : A 35 THR OG1 : rot 180:sc= 1.25 USER MOD Single : A 41 TYR OH : rot 180:sc= -1.72 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0446 USER MOD Single : A 46 SER OG : rot 98:sc= 0.125 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 GLN : amide:sc= -0.937 K(o=-0.94,f=-3.1!) USER MOD Single : A 51 THR OG1 : rot 68:sc= 0.691 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 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= -0.518 K(o=-0.52,f=-1.4) USER MOD Single : A 78 LYS NZ :NH3+ -133:sc= 0.251 (180deg=-0.214) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 26 -2.509 3.557 -11.703 1.00 0.00 N ATOM 16 CA VAL A 26 -1.893 4.069 -10.487 1.00 0.00 C ATOM 17 C VAL A 26 -1.191 2.957 -9.714 1.00 0.00 C ATOM 18 O VAL A 26 -1.839 2.129 -9.075 1.00 0.00 O ATOM 19 CB VAL A 26 -2.932 4.741 -9.569 1.00 0.00 C ATOM 20 CG1 VAL A 26 -2.250 5.402 -8.381 1.00 0.00 C ATOM 21 CG2 VAL A 26 -3.760 5.752 -10.347 1.00 0.00 C ATOM 0 HA VAL A 26 -1.158 4.812 -10.796 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.604 3.971 -9.190 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.001 5.871 -7.745 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.708 4.650 -7.808 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.552 6.160 -8.737 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.488 6.216 -9.681 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.104 6.519 -10.759 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.282 5.247 -11.160 1.00 0.00 H new ATOM 31 N MET A 27 0.136 2.948 -9.775 1.00 0.00 N ATOM 32 CA MET A 27 0.926 1.941 -9.076 1.00 0.00 C ATOM 33 C MET A 27 1.145 2.341 -7.623 1.00 0.00 C ATOM 34 O MET A 27 1.362 3.514 -7.317 1.00 0.00 O ATOM 35 CB MET A 27 2.269 1.739 -9.779 1.00 0.00 C ATOM 36 CG MET A 27 2.144 1.553 -11.282 1.00 0.00 C ATOM 37 SD MET A 27 3.532 0.646 -11.988 1.00 0.00 S ATOM 38 CE MET A 27 2.896 -1.028 -11.946 1.00 0.00 C ATOM 0 H MET A 27 0.687 3.626 -10.301 1.00 0.00 H new ATOM 0 HA MET A 27 0.376 1.000 -9.093 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.908 2.599 -9.579 1.00 0.00 H new ATOM 0 HB3 MET A 27 2.766 0.867 -9.353 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.218 1.022 -11.503 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.073 2.530 -11.760 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.642 -1.711 -12.352 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.671 -1.306 -10.916 1.00 0.00 H new ATOM 0 HE3 MET A 27 1.987 -1.087 -12.544 1.00 0.00 H new ATOM 48 N TRP A 28 1.074 1.361 -6.728 1.00 0.00 N ATOM 49 CA TRP A 28 1.253 1.615 -5.302 1.00 0.00 C ATOM 50 C TRP A 28 2.360 0.745 -4.712 1.00 0.00 C ATOM 51 O TRP A 28 3.056 0.032 -5.431 1.00 0.00 O ATOM 52 CB TRP A 28 -0.061 1.362 -4.558 1.00 0.00 C ATOM 53 CG TRP A 28 -1.111 2.393 -4.840 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.829 2.539 -5.991 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.561 3.423 -3.952 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.698 3.596 -5.875 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.552 4.155 -4.632 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.223 3.797 -2.648 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -3.208 5.239 -4.052 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -1.874 4.872 -2.074 1.00 0.00 C ATOM 61 CH2 TRP A 28 -2.856 5.582 -2.775 1.00 0.00 C ATOM 0 H TRP A 28 0.894 0.385 -6.964 1.00 0.00 H new ATOM 0 HA TRP A 28 1.546 2.658 -5.182 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.443 0.379 -4.834 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.136 1.338 -3.486 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.729 1.914 -6.866 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.346 3.913 -6.596 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.467 3.255 -2.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.966 5.788 -4.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.621 5.170 -1.067 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.346 6.418 -2.298 1.00 0.00 H new ATOM 72 N GLU A 29 2.514 0.822 -3.394 1.00 0.00 N ATOM 73 CA GLU A 29 3.524 0.052 -2.674 1.00 0.00 C ATOM 74 C GLU A 29 3.057 -0.182 -1.240 1.00 0.00 C ATOM 75 O GLU A 29 2.396 0.676 -0.659 1.00 0.00 O ATOM 76 CB GLU A 29 4.865 0.794 -2.674 1.00 0.00 C ATOM 77 CG GLU A 29 5.996 0.013 -3.322 1.00 0.00 C ATOM 78 CD GLU A 29 7.119 0.908 -3.809 1.00 0.00 C ATOM 79 OE1 GLU A 29 7.245 2.037 -3.290 1.00 0.00 O ATOM 80 OE2 GLU A 29 7.872 0.479 -4.708 1.00 0.00 O ATOM 0 H GLU A 29 1.943 1.419 -2.795 1.00 0.00 H new ATOM 0 HA GLU A 29 3.661 -0.907 -3.173 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.745 1.743 -3.196 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.140 1.029 -1.646 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.394 -0.705 -2.605 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.603 -0.560 -4.162 1.00 0.00 H new ATOM 87 N TYR A 30 3.385 -1.339 -0.666 1.00 0.00 N ATOM 88 CA TYR A 30 2.962 -1.641 0.699 1.00 0.00 C ATOM 89 C TYR A 30 4.105 -2.206 1.540 1.00 0.00 C ATOM 90 O TYR A 30 4.842 -3.089 1.100 1.00 0.00 O ATOM 91 CB TYR A 30 1.790 -2.625 0.685 1.00 0.00 C ATOM 92 CG TYR A 30 2.172 -4.032 0.277 1.00 0.00 C ATOM 93 CD1 TYR A 30 2.795 -4.891 1.173 1.00 0.00 C ATOM 94 CD2 TYR A 30 1.907 -4.501 -1.004 1.00 0.00 C ATOM 95 CE1 TYR A 30 3.144 -6.177 0.805 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.252 -5.785 -1.381 1.00 0.00 C ATOM 97 CZ TYR A 30 2.871 -6.619 -0.472 1.00 0.00 C ATOM 98 OH TYR A 30 3.217 -7.898 -0.843 1.00 0.00 O ATOM 0 H TYR A 30 3.933 -2.071 -1.117 1.00 0.00 H new ATOM 0 HA TYR A 30 2.646 -0.703 1.156 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.342 -2.655 1.678 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.026 -2.254 0.002 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.010 -4.548 2.174 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.423 -3.851 -1.717 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.628 -6.832 1.514 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.039 -6.134 -2.381 1.00 0.00 H new ATOM 0 HH TYR A 30 2.954 -8.051 -1.775 1.00 0.00 H new ATOM 108 N LYS A 31 4.229 -1.699 2.764 1.00 0.00 N ATOM 109 CA LYS A 31 5.256 -2.155 3.693 1.00 0.00 C ATOM 110 C LYS A 31 4.605 -2.722 4.951 1.00 0.00 C ATOM 111 O LYS A 31 3.740 -2.085 5.552 1.00 0.00 O ATOM 112 CB LYS A 31 6.202 -1.009 4.059 1.00 0.00 C ATOM 113 CG LYS A 31 7.358 -1.431 4.951 1.00 0.00 C ATOM 114 CD LYS A 31 8.391 -0.323 5.088 1.00 0.00 C ATOM 115 CE LYS A 31 7.771 0.959 5.623 1.00 0.00 C ATOM 116 NZ LYS A 31 7.446 1.917 4.531 1.00 0.00 N ATOM 0 H LYS A 31 3.625 -0.966 3.136 1.00 0.00 H new ATOM 0 HA LYS A 31 5.839 -2.939 3.209 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.602 -0.573 3.143 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.633 -0.227 4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.979 -1.700 5.937 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.831 -2.322 4.538 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.188 -0.649 5.756 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.848 -0.129 4.118 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.864 0.719 6.178 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.459 1.429 6.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.918 2.826 4.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.776 1.533 3.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.417 2.063 4.492 1.00 0.00 H new ATOM 130 N TRP A 32 5.013 -3.925 5.337 1.00 0.00 N ATOM 131 CA TRP A 32 4.454 -4.578 6.515 1.00 0.00 C ATOM 132 C TRP A 32 4.675 -3.744 7.773 1.00 0.00 C ATOM 133 O TRP A 32 3.739 -3.489 8.531 1.00 0.00 O ATOM 134 CB TRP A 32 5.073 -5.964 6.697 1.00 0.00 C ATOM 135 CG TRP A 32 4.660 -6.943 5.641 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.468 -7.545 4.720 1.00 0.00 C ATOM 137 CD2 TRP A 32 3.336 -7.431 5.394 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.728 -8.379 3.917 1.00 0.00 N ATOM 139 CE2 TRP A 32 3.417 -8.327 4.311 1.00 0.00 C ATOM 140 CE3 TRP A 32 2.091 -7.200 5.985 1.00 0.00 C ATOM 141 CZ2 TRP A 32 2.300 -8.988 3.807 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.983 -7.858 5.484 1.00 0.00 C ATOM 143 CH2 TRP A 32 1.095 -8.743 4.405 1.00 0.00 C ATOM 0 H TRP A 32 5.728 -4.468 4.852 1.00 0.00 H new ATOM 0 HA TRP A 32 3.380 -4.679 6.359 1.00 0.00 H new ATOM 0 HB2 TRP A 32 6.159 -5.872 6.692 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.790 -6.355 7.675 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.533 -7.389 4.635 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.095 -8.945 3.152 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.996 -6.520 6.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 2.382 -9.670 2.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.016 -7.687 5.932 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.211 -9.243 4.037 1.00 0.00 H new ATOM 154 N GLU A 33 5.916 -3.325 7.993 1.00 0.00 N ATOM 155 CA GLU A 33 6.253 -2.526 9.167 1.00 0.00 C ATOM 156 C GLU A 33 6.946 -1.227 8.771 1.00 0.00 C ATOM 157 O GLU A 33 7.836 -1.221 7.920 1.00 0.00 O ATOM 158 CB GLU A 33 7.151 -3.326 10.112 1.00 0.00 C ATOM 159 CG GLU A 33 6.461 -4.529 10.734 1.00 0.00 C ATOM 160 CD GLU A 33 5.412 -4.137 11.755 1.00 0.00 C ATOM 161 OE1 GLU A 33 5.789 -3.832 12.906 1.00 0.00 O ATOM 162 OE2 GLU A 33 4.213 -4.134 11.405 1.00 0.00 O ATOM 0 H GLU A 33 6.704 -3.524 7.376 1.00 0.00 H new ATOM 0 HA GLU A 33 5.324 -2.276 9.679 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.030 -3.665 9.564 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.504 -2.669 10.907 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.993 -5.122 9.948 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.207 -5.164 11.211 1.00 0.00 H new ATOM 169 N ASN A 34 6.535 -0.129 9.398 1.00 0.00 N ATOM 170 CA ASN A 34 7.119 1.178 9.115 1.00 0.00 C ATOM 171 C ASN A 34 8.485 1.316 9.780 1.00 0.00 C ATOM 172 O ASN A 34 8.692 2.187 10.626 1.00 0.00 O ATOM 173 CB ASN A 34 6.185 2.290 9.597 1.00 0.00 C ATOM 174 CG ASN A 34 6.731 3.674 9.301 1.00 0.00 C ATOM 175 OD1 ASN A 34 7.222 3.939 8.204 1.00 0.00 O ATOM 176 ND2 ASN A 34 6.648 4.566 10.283 1.00 0.00 N ATOM 0 H ASN A 34 5.800 -0.118 10.105 1.00 0.00 H new ATOM 0 HA ASN A 34 7.250 1.268 8.037 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.212 2.176 9.118 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.026 2.187 10.670 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.999 5.513 10.143 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.233 4.303 11.177 1.00 0.00 H new ATOM 183 N THR A 35 9.416 0.450 9.394 1.00 0.00 N ATOM 184 CA THR A 35 10.760 0.473 9.951 1.00 0.00 C ATOM 185 C THR A 35 11.776 0.904 8.900 1.00 0.00 C ATOM 186 O THR A 35 11.465 0.964 7.710 1.00 0.00 O ATOM 187 CB THR A 35 11.135 -0.908 10.495 1.00 0.00 C ATOM 188 OG1 THR A 35 11.597 -1.750 9.453 1.00 0.00 O ATOM 189 CG2 THR A 35 9.988 -1.618 11.180 1.00 0.00 C ATOM 0 H THR A 35 9.262 -0.277 8.696 1.00 0.00 H new ATOM 0 HA THR A 35 10.774 1.196 10.767 1.00 0.00 H new ATOM 0 HB THR A 35 11.917 -0.722 11.231 1.00 0.00 H new ATOM 0 HG1 THR A 35 11.833 -2.627 9.821 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.325 -2.590 11.541 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.640 -1.019 12.022 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.171 -1.757 10.472 1.00 0.00 H new ATOM 197 N GLY A 36 12.993 1.195 9.344 1.00 0.00 N ATOM 198 CA GLY A 36 14.036 1.606 8.424 1.00 0.00 C ATOM 199 C GLY A 36 14.659 0.432 7.690 1.00 0.00 C ATOM 200 O GLY A 36 15.534 0.616 6.844 1.00 0.00 O ATOM 0 H GLY A 36 13.276 1.154 10.323 1.00 0.00 H new ATOM 0 HA2 GLY A 36 13.621 2.305 7.698 1.00 0.00 H new ATOM 0 HA3 GLY A 36 14.811 2.140 8.974 1.00 0.00 H new ATOM 204 N ASP A 37 14.209 -0.780 8.014 1.00 0.00 N ATOM 205 CA ASP A 37 14.731 -1.985 7.380 1.00 0.00 C ATOM 206 C ASP A 37 13.639 -2.717 6.604 1.00 0.00 C ATOM 207 O ASP A 37 13.921 -3.411 5.627 1.00 0.00 O ATOM 208 CB ASP A 37 15.336 -2.917 8.432 1.00 0.00 C ATOM 209 CG ASP A 37 16.475 -3.750 7.879 1.00 0.00 C ATOM 210 OD1 ASP A 37 16.205 -4.851 7.353 1.00 0.00 O ATOM 211 OD2 ASP A 37 17.637 -3.303 7.970 1.00 0.00 O ATOM 0 H ASP A 37 13.485 -0.951 8.712 1.00 0.00 H new ATOM 0 HA ASP A 37 15.508 -1.685 6.677 1.00 0.00 H new ATOM 0 HB2 ASP A 37 15.697 -2.325 9.273 1.00 0.00 H new ATOM 0 HB3 ASP A 37 14.560 -3.578 8.817 1.00 0.00 H new ATOM 216 N ALA A 38 12.389 -2.563 7.044 1.00 0.00 N ATOM 217 CA ALA A 38 11.259 -3.215 6.385 1.00 0.00 C ATOM 218 C ALA A 38 11.318 -3.035 4.872 1.00 0.00 C ATOM 219 O ALA A 38 11.398 -1.913 4.373 1.00 0.00 O ATOM 220 CB ALA A 38 9.945 -2.670 6.923 1.00 0.00 C ATOM 0 H ALA A 38 12.135 -1.994 7.852 1.00 0.00 H new ATOM 0 HA ALA A 38 11.319 -4.281 6.602 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.113 -3.166 6.422 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.886 -2.856 7.995 1.00 0.00 H new ATOM 0 HB3 ALA A 38 9.893 -1.597 6.738 1.00 0.00 H new ATOM 226 N GLU A 39 11.270 -4.147 4.148 1.00 0.00 N ATOM 227 CA GLU A 39 11.309 -4.109 2.694 1.00 0.00 C ATOM 228 C GLU A 39 10.127 -3.320 2.152 1.00 0.00 C ATOM 229 O GLU A 39 9.326 -2.781 2.915 1.00 0.00 O ATOM 230 CB GLU A 39 11.299 -5.530 2.124 1.00 0.00 C ATOM 231 CG GLU A 39 12.687 -6.100 1.885 1.00 0.00 C ATOM 232 CD GLU A 39 13.170 -5.882 0.464 1.00 0.00 C ATOM 233 OE1 GLU A 39 12.802 -4.851 -0.136 1.00 0.00 O ATOM 234 OE2 GLU A 39 13.915 -6.744 -0.047 1.00 0.00 O ATOM 0 H GLU A 39 11.204 -5.084 4.545 1.00 0.00 H new ATOM 0 HA GLU A 39 12.230 -3.614 2.386 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.760 -6.184 2.810 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.748 -5.531 1.183 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.390 -5.638 2.579 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.680 -7.168 2.103 1.00 0.00 H new ATOM 241 N LEU A 40 10.020 -3.255 0.833 1.00 0.00 N ATOM 242 CA LEU A 40 8.930 -2.528 0.197 1.00 0.00 C ATOM 243 C LEU A 40 8.434 -3.255 -1.045 1.00 0.00 C ATOM 244 O LEU A 40 9.207 -3.569 -1.950 1.00 0.00 O ATOM 245 CB LEU A 40 9.373 -1.109 -0.163 1.00 0.00 C ATOM 246 CG LEU A 40 8.728 -0.005 0.678 1.00 0.00 C ATOM 247 CD1 LEU A 40 9.755 0.630 1.603 1.00 0.00 C ATOM 248 CD2 LEU A 40 8.087 1.048 -0.216 1.00 0.00 C ATOM 0 H LEU A 40 10.672 -3.695 0.184 1.00 0.00 H new ATOM 0 HA LEU A 40 8.106 -2.471 0.908 1.00 0.00 H new ATOM 0 HB2 LEU A 40 10.456 -1.043 -0.056 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.145 -0.927 -1.213 1.00 0.00 H new ATOM 0 HG LEU A 40 7.946 -0.454 1.290 1.00 0.00 H new ATOM 0 HD11 LEU A 40 9.278 1.413 2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 40 10.163 -0.130 2.270 1.00 0.00 H new ATOM 0 HD13 LEU A 40 10.561 1.063 1.010 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.634 1.823 0.402 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.848 1.493 -0.857 1.00 0.00 H new ATOM 0 HD23 LEU A 40 7.319 0.582 -0.834 1.00 0.00 H new ATOM 260 N TYR A 41 7.133 -3.513 -1.079 1.00 0.00 N ATOM 261 CA TYR A 41 6.512 -4.195 -2.204 1.00 0.00 C ATOM 262 C TYR A 41 5.214 -3.502 -2.587 1.00 0.00 C ATOM 263 O TYR A 41 4.997 -2.345 -2.239 1.00 0.00 O ATOM 264 CB TYR A 41 6.241 -5.662 -1.861 1.00 0.00 C ATOM 265 CG TYR A 41 7.260 -6.271 -0.921 1.00 0.00 C ATOM 266 CD1 TYR A 41 7.230 -5.995 0.441 1.00 0.00 C ATOM 267 CD2 TYR A 41 8.250 -7.120 -1.396 1.00 0.00 C ATOM 268 CE1 TYR A 41 8.158 -6.549 1.301 1.00 0.00 C ATOM 269 CE2 TYR A 41 9.183 -7.679 -0.542 1.00 0.00 C ATOM 270 CZ TYR A 41 9.132 -7.390 0.805 1.00 0.00 C ATOM 271 OH TYR A 41 10.058 -7.945 1.658 1.00 0.00 O ATOM 0 H TYR A 41 6.485 -3.258 -0.334 1.00 0.00 H new ATOM 0 HA TYR A 41 7.198 -4.157 -3.050 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.252 -5.743 -1.410 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.220 -6.243 -2.783 1.00 0.00 H new ATOM 0 HD1 TYR A 41 6.469 -5.337 0.833 1.00 0.00 H new ATOM 0 HD2 TYR A 41 8.292 -7.348 -2.451 1.00 0.00 H new ATOM 0 HE1 TYR A 41 8.121 -6.325 2.357 1.00 0.00 H new ATOM 0 HE2 TYR A 41 9.947 -8.338 -0.928 1.00 0.00 H new ATOM 0 HH TYR A 41 10.673 -8.513 1.149 1.00 0.00 H new ATOM 281 N GLY A 42 4.352 -4.214 -3.301 1.00 0.00 N ATOM 282 CA GLY A 42 3.087 -3.646 -3.707 1.00 0.00 C ATOM 283 C GLY A 42 3.145 -2.850 -5.001 1.00 0.00 C ATOM 284 O GLY A 42 2.206 -2.110 -5.290 1.00 0.00 O ATOM 0 H GLY A 42 4.509 -5.175 -3.605 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.361 -4.451 -3.821 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.721 -2.997 -2.911 1.00 0.00 H new ATOM 288 N PRO A 43 4.213 -2.971 -5.822 1.00 0.00 N ATOM 289 CA PRO A 43 4.304 -2.228 -7.082 1.00 0.00 C ATOM 290 C PRO A 43 3.318 -2.749 -8.123 1.00 0.00 C ATOM 291 O PRO A 43 3.699 -3.103 -9.239 1.00 0.00 O ATOM 292 CB PRO A 43 5.743 -2.465 -7.538 1.00 0.00 C ATOM 293 CG PRO A 43 6.124 -3.763 -6.921 1.00 0.00 C ATOM 294 CD PRO A 43 5.393 -3.832 -5.609 1.00 0.00 C ATOM 0 HA PRO A 43 4.059 -1.174 -6.955 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.812 -2.507 -8.625 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.401 -1.661 -7.208 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.847 -4.597 -7.566 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.202 -3.821 -6.770 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.104 -4.854 -5.364 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.010 -3.470 -4.787 1.00 0.00 H new ATOM 302 N PHE A 44 2.047 -2.791 -7.742 1.00 0.00 N ATOM 303 CA PHE A 44 0.992 -3.263 -8.623 1.00 0.00 C ATOM 304 C PHE A 44 -0.101 -2.209 -8.739 1.00 0.00 C ATOM 305 O PHE A 44 -0.151 -1.266 -7.949 1.00 0.00 O ATOM 306 CB PHE A 44 0.411 -4.579 -8.096 1.00 0.00 C ATOM 307 CG PHE A 44 1.439 -5.486 -7.472 1.00 0.00 C ATOM 308 CD1 PHE A 44 1.828 -5.310 -6.153 1.00 0.00 C ATOM 309 CD2 PHE A 44 2.017 -6.511 -8.204 1.00 0.00 C ATOM 310 CE1 PHE A 44 2.772 -6.139 -5.578 1.00 0.00 C ATOM 311 CE2 PHE A 44 2.963 -7.343 -7.632 1.00 0.00 C ATOM 312 CZ PHE A 44 3.339 -7.155 -6.316 1.00 0.00 C ATOM 0 H PHE A 44 1.723 -2.500 -6.820 1.00 0.00 H new ATOM 0 HA PHE A 44 1.412 -3.442 -9.613 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.360 -4.356 -7.358 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.076 -5.106 -8.917 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.388 -4.516 -5.568 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.726 -6.662 -9.233 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.066 -5.991 -4.549 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.407 -8.138 -8.213 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.076 -7.803 -5.866 1.00 0.00 H new ATOM 322 N THR A 45 -0.971 -2.366 -9.726 1.00 0.00 N ATOM 323 CA THR A 45 -2.057 -1.415 -9.940 1.00 0.00 C ATOM 324 C THR A 45 -2.894 -1.249 -8.677 1.00 0.00 C ATOM 325 O THR A 45 -3.105 -2.206 -7.933 1.00 0.00 O ATOM 326 CB THR A 45 -2.945 -1.872 -11.098 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.785 -2.940 -10.696 1.00 0.00 O ATOM 328 CG2 THR A 45 -2.163 -2.333 -12.308 1.00 0.00 C ATOM 0 H THR A 45 -0.948 -3.140 -10.390 1.00 0.00 H new ATOM 0 HA THR A 45 -1.615 -0.450 -10.190 1.00 0.00 H new ATOM 0 HB THR A 45 -3.528 -0.994 -11.377 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.346 -3.217 -11.450 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.854 -2.643 -13.092 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.543 -1.515 -12.674 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.527 -3.174 -12.031 1.00 0.00 H new ATOM 336 N SER A 46 -3.373 -0.027 -8.443 1.00 0.00 N ATOM 337 CA SER A 46 -4.195 0.259 -7.269 1.00 0.00 C ATOM 338 C SER A 46 -5.269 -0.811 -7.103 1.00 0.00 C ATOM 339 O SER A 46 -5.677 -1.136 -5.989 1.00 0.00 O ATOM 340 CB SER A 46 -4.843 1.639 -7.396 1.00 0.00 C ATOM 341 OG SER A 46 -5.451 2.031 -6.178 1.00 0.00 O ATOM 0 H SER A 46 -3.206 0.777 -9.048 1.00 0.00 H new ATOM 0 HA SER A 46 -3.554 0.254 -6.387 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.090 2.373 -7.683 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.590 1.622 -8.190 1.00 0.00 H new ATOM 0 HG SER A 46 -4.843 2.620 -5.684 1.00 0.00 H new ATOM 347 N ALA A 47 -5.705 -1.362 -8.230 1.00 0.00 N ATOM 348 CA ALA A 47 -6.712 -2.407 -8.236 1.00 0.00 C ATOM 349 C ALA A 47 -6.174 -3.669 -7.575 1.00 0.00 C ATOM 350 O ALA A 47 -6.861 -4.309 -6.778 1.00 0.00 O ATOM 351 CB ALA A 47 -7.142 -2.699 -9.664 1.00 0.00 C ATOM 0 H ALA A 47 -5.371 -1.097 -9.157 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.578 -2.066 -7.668 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.898 -3.484 -9.663 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.558 -1.796 -10.111 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.279 -3.027 -10.244 1.00 0.00 H new ATOM 357 N GLN A 48 -4.935 -4.017 -7.910 1.00 0.00 N ATOM 358 CA GLN A 48 -4.294 -5.197 -7.345 1.00 0.00 C ATOM 359 C GLN A 48 -4.081 -5.029 -5.844 1.00 0.00 C ATOM 360 O GLN A 48 -4.033 -6.007 -5.097 1.00 0.00 O ATOM 361 CB GLN A 48 -2.956 -5.453 -8.043 1.00 0.00 C ATOM 362 CG GLN A 48 -2.422 -6.862 -7.841 1.00 0.00 C ATOM 363 CD GLN A 48 -2.966 -7.842 -8.863 1.00 0.00 C ATOM 364 OE1 GLN A 48 -2.604 -7.797 -10.038 1.00 0.00 O ATOM 365 NE2 GLN A 48 -3.842 -8.735 -8.417 1.00 0.00 N ATOM 0 H GLN A 48 -4.356 -3.498 -8.570 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.948 -6.055 -7.505 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.072 -5.267 -9.111 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.221 -4.739 -7.673 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.334 -6.847 -7.901 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.681 -7.205 -6.839 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.114 -8.736 -7.434 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.243 -9.420 -9.058 1.00 0.00 H new ATOM 374 N MET A 49 -3.972 -3.777 -5.410 1.00 0.00 N ATOM 375 CA MET A 49 -3.781 -3.473 -3.998 1.00 0.00 C ATOM 376 C MET A 49 -5.094 -3.641 -3.246 1.00 0.00 C ATOM 377 O MET A 49 -5.140 -4.259 -2.182 1.00 0.00 O ATOM 378 CB MET A 49 -3.257 -2.046 -3.824 1.00 0.00 C ATOM 379 CG MET A 49 -1.742 -1.939 -3.885 1.00 0.00 C ATOM 380 SD MET A 49 -0.918 -2.945 -2.635 1.00 0.00 S ATOM 381 CE MET A 49 -1.964 -2.648 -1.212 1.00 0.00 C ATOM 0 H MET A 49 -4.013 -2.958 -6.016 1.00 0.00 H new ATOM 0 HA MET A 49 -3.046 -4.166 -3.590 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.688 -1.413 -4.599 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.602 -1.656 -2.866 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.400 -2.245 -4.874 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.451 -0.897 -3.756 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.369 -2.720 -0.302 1.00 0.00 H new ATOM 0 HE2 MET A 49 -2.400 -1.651 -1.283 1.00 0.00 H new ATOM 0 HE3 MET A 49 -2.761 -3.391 -1.185 1.00 0.00 H new ATOM 391 N GLN A 50 -6.163 -3.101 -3.820 1.00 0.00 N ATOM 392 CA GLN A 50 -7.487 -3.201 -3.221 1.00 0.00 C ATOM 393 C GLN A 50 -7.874 -4.668 -3.057 1.00 0.00 C ATOM 394 O GLN A 50 -8.603 -5.030 -2.133 1.00 0.00 O ATOM 395 CB GLN A 50 -8.512 -2.464 -4.093 1.00 0.00 C ATOM 396 CG GLN A 50 -9.961 -2.761 -3.739 1.00 0.00 C ATOM 397 CD GLN A 50 -10.372 -2.173 -2.402 1.00 0.00 C ATOM 398 OE1 GLN A 50 -11.062 -1.156 -2.344 1.00 0.00 O ATOM 399 NE2 GLN A 50 -9.950 -2.813 -1.317 1.00 0.00 N ATOM 0 H GLN A 50 -6.138 -2.588 -4.702 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.473 -2.735 -2.236 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.341 -1.391 -4.006 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.343 -2.730 -5.136 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.610 -2.364 -4.520 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.111 -3.840 -3.718 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.379 -3.653 -1.410 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -10.197 -2.464 -0.391 1.00 0.00 H new ATOM 408 N THR A 51 -7.369 -5.509 -3.956 1.00 0.00 N ATOM 409 CA THR A 51 -7.649 -6.937 -3.908 1.00 0.00 C ATOM 410 C THR A 51 -6.994 -7.567 -2.684 1.00 0.00 C ATOM 411 O THR A 51 -7.671 -8.148 -1.836 1.00 0.00 O ATOM 412 CB THR A 51 -7.147 -7.620 -5.181 1.00 0.00 C ATOM 413 OG1 THR A 51 -7.756 -7.053 -6.327 1.00 0.00 O ATOM 414 CG2 THR A 51 -7.418 -9.110 -5.208 1.00 0.00 C ATOM 0 H THR A 51 -6.764 -5.224 -4.726 1.00 0.00 H new ATOM 0 HA THR A 51 -8.728 -7.074 -3.837 1.00 0.00 H new ATOM 0 HB THR A 51 -6.068 -7.463 -5.187 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.436 -6.135 -6.447 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.037 -9.532 -6.138 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.921 -9.586 -4.363 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.492 -9.286 -5.143 1.00 0.00 H new ATOM 422 N TRP A 52 -5.672 -7.439 -2.594 1.00 0.00 N ATOM 423 CA TRP A 52 -4.925 -7.989 -1.468 1.00 0.00 C ATOM 424 C TRP A 52 -5.471 -7.456 -0.147 1.00 0.00 C ATOM 425 O TRP A 52 -5.640 -8.204 0.815 1.00 0.00 O ATOM 426 CB TRP A 52 -3.444 -7.638 -1.598 1.00 0.00 C ATOM 427 CG TRP A 52 -2.710 -8.510 -2.570 1.00 0.00 C ATOM 428 CD1 TRP A 52 -2.657 -9.874 -2.576 1.00 0.00 C ATOM 429 CD2 TRP A 52 -1.919 -8.074 -3.681 1.00 0.00 C ATOM 430 NE1 TRP A 52 -1.884 -10.313 -3.623 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.420 -9.225 -4.316 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.588 -6.819 -4.198 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -0.606 -9.158 -5.445 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.781 -6.754 -5.317 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.298 -7.916 -5.930 1.00 0.00 C ATOM 0 H TRP A 52 -5.098 -6.960 -3.287 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.038 -9.073 -1.478 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.351 -6.598 -1.911 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.971 -7.720 -0.619 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.151 -10.515 -1.861 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.687 -11.288 -3.848 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.956 -5.917 -3.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.232 -10.053 -5.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.518 -5.790 -5.726 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.331 -7.831 -6.804 1.00 0.00 H new ATOM 446 N VAL A 53 -5.748 -6.157 -0.113 1.00 0.00 N ATOM 447 CA VAL A 53 -6.278 -5.518 1.084 1.00 0.00 C ATOM 448 C VAL A 53 -7.655 -6.074 1.432 1.00 0.00 C ATOM 449 O VAL A 53 -7.921 -6.433 2.579 1.00 0.00 O ATOM 450 CB VAL A 53 -6.373 -3.990 0.902 1.00 0.00 C ATOM 451 CG1 VAL A 53 -6.941 -3.328 2.148 1.00 0.00 C ATOM 452 CG2 VAL A 53 -5.010 -3.409 0.560 1.00 0.00 C ATOM 0 H VAL A 53 -5.614 -5.526 -0.903 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.589 -5.734 1.901 1.00 0.00 H new ATOM 0 HB VAL A 53 -7.052 -3.788 0.074 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -6.998 -2.250 1.994 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -7.939 -3.719 2.345 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.294 -3.539 2.999 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.096 -2.330 0.435 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.309 -3.627 1.366 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.647 -3.854 -0.366 1.00 0.00 H new ATOM 462 N SER A 54 -8.524 -6.142 0.432 1.00 0.00 N ATOM 463 CA SER A 54 -9.876 -6.656 0.624 1.00 0.00 C ATOM 464 C SER A 54 -9.871 -8.177 0.749 1.00 0.00 C ATOM 465 O SER A 54 -10.742 -8.758 1.399 1.00 0.00 O ATOM 466 CB SER A 54 -10.775 -6.230 -0.538 1.00 0.00 C ATOM 467 OG SER A 54 -12.128 -6.140 -0.128 1.00 0.00 O ATOM 0 H SER A 54 -8.317 -5.847 -0.522 1.00 0.00 H new ATOM 0 HA SER A 54 -10.268 -6.237 1.551 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.444 -5.266 -0.924 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.686 -6.948 -1.353 1.00 0.00 H new ATOM 0 HG SER A 54 -12.682 -5.865 -0.888 1.00 0.00 H new ATOM 473 N GLU A 55 -8.890 -8.818 0.120 1.00 0.00 N ATOM 474 CA GLU A 55 -8.779 -10.273 0.162 1.00 0.00 C ATOM 475 C GLU A 55 -8.502 -10.759 1.580 1.00 0.00 C ATOM 476 O GLU A 55 -8.936 -11.842 1.972 1.00 0.00 O ATOM 477 CB GLU A 55 -7.669 -10.748 -0.778 1.00 0.00 C ATOM 478 CG GLU A 55 -8.151 -11.045 -2.188 1.00 0.00 C ATOM 479 CD GLU A 55 -7.266 -12.044 -2.907 1.00 0.00 C ATOM 480 OE1 GLU A 55 -6.033 -11.842 -2.922 1.00 0.00 O ATOM 481 OE2 GLU A 55 -7.805 -13.028 -3.455 1.00 0.00 O ATOM 0 H GLU A 55 -8.162 -8.354 -0.424 1.00 0.00 H new ATOM 0 HA GLU A 55 -9.730 -10.693 -0.166 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -6.891 -9.986 -0.822 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.212 -11.646 -0.362 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -9.169 -11.431 -2.146 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -8.185 -10.118 -2.760 1.00 0.00 H new ATOM 488 N GLY A 56 -7.775 -9.952 2.347 1.00 0.00 N ATOM 489 CA GLY A 56 -7.452 -10.319 3.714 1.00 0.00 C ATOM 490 C GLY A 56 -5.960 -10.481 3.944 1.00 0.00 C ATOM 491 O GLY A 56 -5.529 -10.771 5.060 1.00 0.00 O ATOM 0 H GLY A 56 -7.404 -9.051 2.046 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -7.838 -9.557 4.391 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -7.957 -11.252 3.963 1.00 0.00 H new ATOM 495 N TYR A 57 -5.168 -10.294 2.890 1.00 0.00 N ATOM 496 CA TYR A 57 -3.718 -10.422 2.991 1.00 0.00 C ATOM 497 C TYR A 57 -3.162 -9.495 4.069 1.00 0.00 C ATOM 498 O TYR A 57 -2.144 -9.793 4.695 1.00 0.00 O ATOM 499 CB TYR A 57 -3.063 -10.109 1.645 1.00 0.00 C ATOM 500 CG TYR A 57 -1.934 -11.048 1.284 1.00 0.00 C ATOM 501 CD1 TYR A 57 -0.631 -10.786 1.687 1.00 0.00 C ATOM 502 CD2 TYR A 57 -2.173 -12.196 0.538 1.00 0.00 C ATOM 503 CE1 TYR A 57 0.403 -11.642 1.358 1.00 0.00 C ATOM 504 CE2 TYR A 57 -1.143 -13.057 0.206 1.00 0.00 C ATOM 505 CZ TYR A 57 0.143 -12.775 0.617 1.00 0.00 C ATOM 506 OH TYR A 57 1.170 -13.629 0.288 1.00 0.00 O ATOM 0 H TYR A 57 -5.506 -10.054 1.958 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.488 -11.451 3.269 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -3.822 -10.150 0.864 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.682 -9.088 1.665 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -0.422 -9.899 2.267 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -3.178 -12.419 0.213 1.00 0.00 H new ATOM 0 HE1 TYR A 57 1.411 -11.424 1.680 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.345 -13.946 -0.373 1.00 0.00 H new ATOM 0 HH TYR A 57 0.817 -14.379 -0.235 1.00 0.00 H new ATOM 516 N PHE A 58 -3.839 -8.371 4.282 1.00 0.00 N ATOM 517 CA PHE A 58 -3.415 -7.400 5.285 1.00 0.00 C ATOM 518 C PHE A 58 -4.510 -7.193 6.331 1.00 0.00 C ATOM 519 O PHE A 58 -5.239 -6.203 6.291 1.00 0.00 O ATOM 520 CB PHE A 58 -3.065 -6.061 4.627 1.00 0.00 C ATOM 521 CG PHE A 58 -2.450 -6.197 3.262 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.489 -7.163 3.012 1.00 0.00 C ATOM 523 CD2 PHE A 58 -2.836 -5.357 2.229 1.00 0.00 C ATOM 524 CE1 PHE A 58 -0.924 -7.290 1.757 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.274 -5.479 0.972 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.317 -6.446 0.736 1.00 0.00 C ATOM 0 H PHE A 58 -4.684 -8.110 3.773 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.526 -7.792 5.779 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.970 -5.458 4.549 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.375 -5.519 5.274 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.178 -7.824 3.807 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.584 -4.599 2.408 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.176 -8.048 1.575 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.583 -4.819 0.175 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.876 -6.543 -0.245 1.00 0.00 H new ATOM 536 N PRO A 59 -4.639 -8.132 7.284 1.00 0.00 N ATOM 537 CA PRO A 59 -5.653 -8.049 8.342 1.00 0.00 C ATOM 538 C PRO A 59 -5.399 -6.890 9.299 1.00 0.00 C ATOM 539 O PRO A 59 -6.331 -6.339 9.884 1.00 0.00 O ATOM 540 CB PRO A 59 -5.519 -9.387 9.074 1.00 0.00 C ATOM 541 CG PRO A 59 -4.131 -9.845 8.786 1.00 0.00 C ATOM 542 CD PRO A 59 -3.812 -9.346 7.405 1.00 0.00 C ATOM 0 HA PRO A 59 -6.649 -7.870 7.936 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.682 -9.269 10.145 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.255 -10.108 8.717 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.428 -9.446 9.518 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.060 -10.932 8.835 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.751 -9.123 7.293 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.065 -10.083 6.643 1.00 0.00 H new ATOM 550 N ASP A 60 -4.131 -6.525 9.455 1.00 0.00 N ATOM 551 CA ASP A 60 -3.753 -5.432 10.340 1.00 0.00 C ATOM 552 C ASP A 60 -3.380 -4.180 9.545 1.00 0.00 C ATOM 553 O ASP A 60 -2.938 -3.183 10.117 1.00 0.00 O ATOM 554 CB ASP A 60 -2.581 -5.858 11.225 1.00 0.00 C ATOM 555 CG ASP A 60 -2.166 -4.773 12.201 1.00 0.00 C ATOM 556 OD1 ASP A 60 -3.054 -4.051 12.700 1.00 0.00 O ATOM 557 OD2 ASP A 60 -0.951 -4.647 12.468 1.00 0.00 O ATOM 0 H ASP A 60 -3.347 -6.972 8.979 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.611 -5.191 10.967 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.856 -6.755 11.779 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.731 -6.120 10.595 1.00 0.00 H new ATOM 562 N GLY A 61 -3.555 -4.238 8.227 1.00 0.00 N ATOM 563 CA GLY A 61 -3.225 -3.102 7.387 1.00 0.00 C ATOM 564 C GLY A 61 -1.746 -3.035 7.070 1.00 0.00 C ATOM 565 O GLY A 61 -0.926 -3.627 7.773 1.00 0.00 O ATOM 0 H GLY A 61 -3.919 -5.050 7.728 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.792 -3.163 6.458 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.530 -2.182 7.887 1.00 0.00 H new ATOM 569 N VAL A 62 -1.401 -2.315 6.010 1.00 0.00 N ATOM 570 CA VAL A 62 -0.009 -2.177 5.605 1.00 0.00 C ATOM 571 C VAL A 62 0.322 -0.732 5.253 1.00 0.00 C ATOM 572 O VAL A 62 -0.573 0.091 5.056 1.00 0.00 O ATOM 573 CB VAL A 62 0.320 -3.076 4.397 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.465 -4.524 4.836 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.747 -2.943 3.321 1.00 0.00 C ATOM 0 H VAL A 62 -2.065 -1.818 5.416 1.00 0.00 H new ATOM 0 HA VAL A 62 0.597 -2.489 6.455 1.00 0.00 H new ATOM 0 HB VAL A 62 1.270 -2.749 3.974 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.697 -5.145 3.971 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.270 -4.604 5.567 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.468 -4.863 5.286 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.495 -3.586 2.478 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.713 -3.240 3.728 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.798 -1.907 2.985 1.00 0.00 H new ATOM 585 N TYR A 63 1.613 -0.431 5.174 1.00 0.00 N ATOM 586 CA TYR A 63 2.065 0.912 4.844 1.00 0.00 C ATOM 587 C TYR A 63 1.972 1.155 3.341 1.00 0.00 C ATOM 588 O TYR A 63 2.955 1.001 2.615 1.00 0.00 O ATOM 589 CB TYR A 63 3.502 1.118 5.327 1.00 0.00 C ATOM 590 CG TYR A 63 3.638 2.202 6.370 1.00 0.00 C ATOM 591 CD1 TYR A 63 2.835 2.206 7.504 1.00 0.00 C ATOM 592 CD2 TYR A 63 4.568 3.223 6.220 1.00 0.00 C ATOM 593 CE1 TYR A 63 2.956 3.197 8.459 1.00 0.00 C ATOM 594 CE2 TYR A 63 4.695 4.217 7.172 1.00 0.00 C ATOM 595 CZ TYR A 63 3.887 4.200 8.289 1.00 0.00 C ATOM 596 OH TYR A 63 4.009 5.189 9.238 1.00 0.00 O ATOM 0 H TYR A 63 2.365 -1.101 5.335 1.00 0.00 H new ATOM 0 HA TYR A 63 1.418 1.629 5.349 1.00 0.00 H new ATOM 0 HB2 TYR A 63 3.877 0.180 5.738 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.132 1.366 4.473 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.105 1.422 7.641 1.00 0.00 H new ATOM 0 HD2 TYR A 63 5.202 3.240 5.346 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.324 3.186 9.335 1.00 0.00 H new ATOM 0 HE2 TYR A 63 5.424 5.003 7.041 1.00 0.00 H new ATOM 0 HH TYR A 63 4.711 5.817 8.967 1.00 0.00 H new ATOM 606 N CYS A 64 0.783 1.527 2.881 1.00 0.00 N ATOM 607 CA CYS A 64 0.560 1.781 1.464 1.00 0.00 C ATOM 608 C CYS A 64 1.171 3.114 1.038 1.00 0.00 C ATOM 609 O CYS A 64 1.176 4.080 1.801 1.00 0.00 O ATOM 610 CB CYS A 64 -0.936 1.768 1.152 1.00 0.00 C ATOM 611 SG CYS A 64 -1.549 0.180 0.543 1.00 0.00 S ATOM 0 H CYS A 64 -0.040 1.659 3.469 1.00 0.00 H new ATOM 0 HA CYS A 64 1.050 0.987 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.487 2.036 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.148 2.536 0.409 1.00 0.00 H new ATOM 0 HG CYS A 64 -0.681 -0.335 -0.276 1.00 0.00 H new ATOM 617 N ARG A 65 1.683 3.155 -0.187 1.00 0.00 N ATOM 618 CA ARG A 65 2.298 4.359 -0.727 1.00 0.00 C ATOM 619 C ARG A 65 2.327 4.292 -2.254 1.00 0.00 C ATOM 620 O ARG A 65 2.524 3.225 -2.830 1.00 0.00 O ATOM 621 CB ARG A 65 3.715 4.517 -0.158 1.00 0.00 C ATOM 622 CG ARG A 65 4.633 5.396 -0.996 1.00 0.00 C ATOM 623 CD ARG A 65 5.290 6.481 -0.157 1.00 0.00 C ATOM 624 NE ARG A 65 4.549 7.738 -0.217 1.00 0.00 N ATOM 625 CZ ARG A 65 4.383 8.449 -1.330 1.00 0.00 C ATOM 626 NH1 ARG A 65 4.913 8.038 -2.475 1.00 0.00 N ATOM 627 NH2 ARG A 65 3.685 9.577 -1.297 1.00 0.00 N ATOM 0 H ARG A 65 1.683 2.361 -0.828 1.00 0.00 H new ATOM 0 HA ARG A 65 1.709 5.229 -0.436 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.646 4.937 0.846 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.167 3.530 -0.060 1.00 0.00 H new ATOM 0 HG2 ARG A 65 5.402 4.780 -1.462 1.00 0.00 H new ATOM 0 HG3 ARG A 65 4.061 5.855 -1.802 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.358 6.148 0.879 1.00 0.00 H new ATOM 0 HD3 ARG A 65 6.310 6.643 -0.507 1.00 0.00 H new ATOM 0 HE ARG A 65 4.134 8.092 0.645 1.00 0.00 H new ATOM 0 HH11 ARG A 65 5.452 7.172 -2.506 1.00 0.00 H new ATOM 0 HH12 ARG A 65 4.782 8.588 -3.324 1.00 0.00 H new ATOM 0 HH21 ARG A 65 3.276 9.898 -0.419 1.00 0.00 H new ATOM 0 HH22 ARG A 65 3.557 10.123 -2.149 1.00 0.00 H new ATOM 641 N LYS A 66 2.128 5.433 -2.903 1.00 0.00 N ATOM 642 CA LYS A 66 2.131 5.491 -4.356 1.00 0.00 C ATOM 643 C LYS A 66 3.551 5.619 -4.894 1.00 0.00 C ATOM 644 O LYS A 66 4.326 6.464 -4.446 1.00 0.00 O ATOM 645 CB LYS A 66 1.281 6.668 -4.830 1.00 0.00 C ATOM 646 CG LYS A 66 -0.183 6.317 -5.028 1.00 0.00 C ATOM 647 CD LYS A 66 -0.908 7.382 -5.834 1.00 0.00 C ATOM 648 CE LYS A 66 -1.570 8.409 -4.929 1.00 0.00 C ATOM 649 NZ LYS A 66 -1.491 9.784 -5.497 1.00 0.00 N ATOM 0 H LYS A 66 1.963 6.329 -2.445 1.00 0.00 H new ATOM 0 HA LYS A 66 1.706 4.563 -4.738 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.357 7.477 -4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.687 7.044 -5.769 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.262 5.357 -5.538 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.665 6.203 -4.057 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -0.202 7.881 -6.498 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.662 6.912 -6.466 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.615 8.139 -4.777 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.091 8.393 -3.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -1.954 10.454 -4.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.494 10.053 -5.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -1.971 9.807 -6.420 1.00 0.00 H new ATOM 663 N LEU A 67 3.880 4.769 -5.859 1.00 0.00 N ATOM 664 CA LEU A 67 5.205 4.773 -6.468 1.00 0.00 C ATOM 665 C LEU A 67 5.505 6.125 -7.106 1.00 0.00 C ATOM 666 O LEU A 67 6.472 6.794 -6.742 1.00 0.00 O ATOM 667 CB LEU A 67 5.311 3.660 -7.515 1.00 0.00 C ATOM 668 CG LEU A 67 4.607 2.351 -7.148 1.00 0.00 C ATOM 669 CD1 LEU A 67 4.873 1.284 -8.191 1.00 0.00 C ATOM 670 CD2 LEU A 67 5.051 1.871 -5.777 1.00 0.00 C ATOM 0 H LEU A 67 3.245 4.066 -6.238 1.00 0.00 H new ATOM 0 HA LEU A 67 5.941 4.593 -5.684 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.896 4.026 -8.454 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.366 3.449 -7.693 1.00 0.00 H new ATOM 0 HG LEU A 67 3.534 2.542 -7.119 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.362 0.363 -7.908 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.503 1.621 -9.159 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.945 1.099 -8.257 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.540 0.940 -5.534 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.128 1.703 -5.781 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.805 2.625 -5.030 1.00 0.00 H new ATOM 773 N TYR A 75 1.277 5.690 3.830 1.00 0.00 N ATOM 774 CA TYR A 75 -0.072 5.775 4.377 1.00 0.00 C ATOM 775 C TYR A 75 -0.646 4.383 4.623 1.00 0.00 C ATOM 776 O TYR A 75 -0.617 3.524 3.741 1.00 0.00 O ATOM 777 CB TYR A 75 -0.982 6.553 3.425 1.00 0.00 C ATOM 778 CG TYR A 75 -1.047 8.035 3.723 1.00 0.00 C ATOM 779 CD1 TYR A 75 -1.693 8.507 4.858 1.00 0.00 C ATOM 780 CD2 TYR A 75 -0.461 8.960 2.868 1.00 0.00 C ATOM 781 CE1 TYR A 75 -1.755 9.860 5.134 1.00 0.00 C ATOM 782 CE2 TYR A 75 -0.518 10.315 3.137 1.00 0.00 C ATOM 783 CZ TYR A 75 -1.166 10.759 4.270 1.00 0.00 C ATOM 784 OH TYR A 75 -1.225 12.107 4.541 1.00 0.00 O ATOM 0 HA TYR A 75 -0.020 6.302 5.330 1.00 0.00 H new ATOM 0 HB2 TYR A 75 -0.630 6.412 2.403 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -1.988 6.136 3.476 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -2.155 7.805 5.537 1.00 0.00 H new ATOM 0 HD2 TYR A 75 0.047 8.615 1.979 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -2.262 10.211 6.021 1.00 0.00 H new ATOM 0 HE2 TYR A 75 -0.057 11.022 2.463 1.00 0.00 H new ATOM 0 HH TYR A 75 -0.761 12.603 3.835 1.00 0.00 H new ATOM 794 N ASN A 76 -1.170 4.167 5.825 1.00 0.00 N ATOM 795 CA ASN A 76 -1.751 2.879 6.186 1.00 0.00 C ATOM 796 C ASN A 76 -2.909 2.526 5.257 1.00 0.00 C ATOM 797 O ASN A 76 -3.842 3.310 5.089 1.00 0.00 O ATOM 798 CB ASN A 76 -2.234 2.902 7.637 1.00 0.00 C ATOM 799 CG ASN A 76 -2.544 1.514 8.165 1.00 0.00 C ATOM 800 OD1 ASN A 76 -3.642 1.256 8.659 1.00 0.00 O ATOM 801 ND2 ASN A 76 -1.574 0.614 8.063 1.00 0.00 N ATOM 0 H ASN A 76 -1.204 4.867 6.566 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.979 2.117 6.080 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -1.471 3.364 8.264 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -3.126 3.523 7.710 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -1.723 -0.337 8.401 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -0.680 0.873 7.646 1.00 0.00 H new ATOM 808 N SER A 77 -2.841 1.341 4.658 1.00 0.00 N ATOM 809 CA SER A 77 -3.883 0.882 3.743 1.00 0.00 C ATOM 810 C SER A 77 -5.264 0.990 4.383 1.00 0.00 C ATOM 811 O SER A 77 -6.262 1.211 3.695 1.00 0.00 O ATOM 812 CB SER A 77 -3.619 -0.564 3.322 1.00 0.00 C ATOM 813 OG SER A 77 -4.605 -1.020 2.413 1.00 0.00 O ATOM 0 H SER A 77 -2.075 0.680 4.789 1.00 0.00 H new ATOM 0 HA SER A 77 -3.861 1.523 2.862 1.00 0.00 H new ATOM 0 HB2 SER A 77 -2.634 -0.638 2.861 1.00 0.00 H new ATOM 0 HB3 SER A 77 -3.608 -1.206 4.203 1.00 0.00 H new ATOM 0 HG SER A 77 -5.075 -0.251 2.028 1.00 0.00 H new ATOM 819 N LYS A 78 -5.315 0.833 5.700 1.00 0.00 N ATOM 820 CA LYS A 78 -6.574 0.913 6.431 1.00 0.00 C ATOM 821 C LYS A 78 -7.063 2.358 6.543 1.00 0.00 C ATOM 822 O LYS A 78 -8.177 2.607 7.005 1.00 0.00 O ATOM 823 CB LYS A 78 -6.414 0.304 7.827 1.00 0.00 C ATOM 824 CG LYS A 78 -7.455 -0.755 8.150 1.00 0.00 C ATOM 825 CD LYS A 78 -7.354 -1.214 9.595 1.00 0.00 C ATOM 826 CE LYS A 78 -6.354 -2.348 9.752 1.00 0.00 C ATOM 827 NZ LYS A 78 -5.735 -2.360 11.107 1.00 0.00 N ATOM 0 H LYS A 78 -4.499 0.650 6.284 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.320 0.346 5.874 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.421 -0.137 7.911 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.473 1.099 8.570 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -8.452 -0.356 7.963 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -7.324 -1.609 7.486 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -7.056 -0.375 10.224 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -8.334 -1.541 9.943 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -6.854 -3.300 9.573 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -5.574 -2.251 8.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -4.705 -2.469 11.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -5.947 -1.466 11.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.120 -3.154 11.658 1.00 0.00 H new ATOM 841 N ARG A 79 -6.230 3.307 6.121 1.00 0.00 N ATOM 842 CA ARG A 79 -6.592 4.721 6.181 1.00 0.00 C ATOM 843 C ARG A 79 -6.633 5.349 4.787 1.00 0.00 C ATOM 844 O ARG A 79 -6.794 6.562 4.653 1.00 0.00 O ATOM 845 CB ARG A 79 -5.603 5.481 7.068 1.00 0.00 C ATOM 846 CG ARG A 79 -6.274 6.371 8.103 1.00 0.00 C ATOM 847 CD ARG A 79 -7.241 5.584 8.973 1.00 0.00 C ATOM 848 NE ARG A 79 -7.326 6.126 10.326 1.00 0.00 N ATOM 849 CZ ARG A 79 -6.401 5.932 11.263 1.00 0.00 C ATOM 850 NH1 ARG A 79 -5.320 5.208 10.997 1.00 0.00 N ATOM 851 NH2 ARG A 79 -6.557 6.461 12.468 1.00 0.00 N ATOM 0 H ARG A 79 -5.304 3.124 5.735 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.591 4.791 6.611 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -4.961 4.764 7.579 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.958 6.093 6.437 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.514 6.837 8.731 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.809 7.176 7.600 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -8.230 5.594 8.516 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.922 4.543 9.019 1.00 0.00 H new ATOM 0 HE ARG A 79 -8.143 6.687 10.568 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -5.196 4.798 10.071 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -4.614 5.062 11.718 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -7.386 7.017 12.677 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -5.848 6.312 13.186 1.00 0.00 H new ATOM 865 N ILE A 80 -6.488 4.523 3.754 1.00 0.00 N ATOM 866 CA ILE A 80 -6.512 5.011 2.381 1.00 0.00 C ATOM 867 C ILE A 80 -7.839 4.678 1.705 1.00 0.00 C ATOM 868 O ILE A 80 -8.505 3.707 2.066 1.00 0.00 O ATOM 869 CB ILE A 80 -5.356 4.414 1.554 1.00 0.00 C ATOM 870 CG1 ILE A 80 -4.012 4.812 2.168 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.439 4.872 0.103 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.819 4.357 1.357 1.00 0.00 C ATOM 0 H ILE A 80 -6.353 3.516 3.843 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.393 6.094 2.424 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.441 3.327 1.571 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -3.977 5.896 2.274 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.941 4.391 3.171 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.614 4.439 -0.463 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.385 4.545 -0.328 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.377 5.959 0.061 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.901 4.674 1.852 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.830 3.270 1.273 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.866 4.799 0.362 1.00 0.00 H new ATOM 884 N ASP A 81 -8.215 5.487 0.720 1.00 0.00 N ATOM 885 CA ASP A 81 -9.460 5.277 -0.009 1.00 0.00 C ATOM 886 C ASP A 81 -9.197 4.575 -1.337 1.00 0.00 C ATOM 887 O ASP A 81 -8.544 5.126 -2.223 1.00 0.00 O ATOM 888 CB ASP A 81 -10.166 6.611 -0.253 1.00 0.00 C ATOM 889 CG ASP A 81 -11.658 6.445 -0.463 1.00 0.00 C ATOM 890 OD1 ASP A 81 -12.068 5.401 -1.011 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.417 7.360 -0.077 1.00 0.00 O ATOM 0 H ASP A 81 -7.675 6.294 0.408 1.00 0.00 H new ATOM 0 HA ASP A 81 -10.105 4.641 0.597 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -9.993 7.271 0.597 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.730 7.095 -1.127 1.00 0.00 H new ATOM 896 N PHE A 82 -9.708 3.356 -1.467 1.00 0.00 N ATOM 897 CA PHE A 82 -9.527 2.578 -2.687 1.00 0.00 C ATOM 898 C PHE A 82 -10.745 2.703 -3.598 1.00 0.00 C ATOM 899 O PHE A 82 -11.158 1.734 -4.235 1.00 0.00 O ATOM 900 CB PHE A 82 -9.277 1.108 -2.345 1.00 0.00 C ATOM 901 CG PHE A 82 -7.992 0.874 -1.602 1.00 0.00 C ATOM 902 CD1 PHE A 82 -6.810 0.650 -2.290 1.00 0.00 C ATOM 903 CD2 PHE A 82 -7.967 0.878 -0.217 1.00 0.00 C ATOM 904 CE1 PHE A 82 -5.627 0.435 -1.609 1.00 0.00 C ATOM 905 CE2 PHE A 82 -6.787 0.663 0.469 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.615 0.441 -0.228 1.00 0.00 C ATOM 0 H PHE A 82 -10.251 2.885 -0.743 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.660 2.973 -3.216 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -10.107 0.737 -1.744 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -9.265 0.526 -3.267 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -6.814 0.643 -3.370 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -8.880 1.051 0.333 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -4.712 0.262 -2.156 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -6.781 0.668 1.549 1.00 0.00 H new ATOM 0 HZ PHE A 82 -4.691 0.273 0.306 1.00 0.00 H new ATOM 916 N ASP A 83 -11.314 3.902 -3.654 1.00 0.00 N ATOM 917 CA ASP A 83 -12.485 4.154 -4.487 1.00 0.00 C ATOM 918 C ASP A 83 -12.428 5.550 -5.097 1.00 0.00 C ATOM 919 O ASP A 83 -13.461 6.174 -5.341 1.00 0.00 O ATOM 920 CB ASP A 83 -13.766 3.996 -3.665 1.00 0.00 C ATOM 921 CG ASP A 83 -14.972 3.683 -4.529 1.00 0.00 C ATOM 922 OD1 ASP A 83 -15.487 4.611 -5.188 1.00 0.00 O ATOM 923 OD2 ASP A 83 -15.402 2.511 -4.546 1.00 0.00 O ATOM 0 H ASP A 83 -10.984 4.714 -3.133 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.488 3.423 -5.296 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.629 3.199 -2.934 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -13.951 4.913 -3.106 1.00 0.00 H new ATOM 928 N LEU A 84 -11.215 6.034 -5.346 1.00 0.00 N ATOM 929 CA LEU A 84 -11.024 7.353 -5.930 1.00 0.00 C ATOM 930 C LEU A 84 -9.783 7.380 -6.816 1.00 0.00 C ATOM 931 O LEU A 84 -9.121 8.410 -6.942 1.00 0.00 O ATOM 932 CB LEU A 84 -10.904 8.414 -4.833 1.00 0.00 C ATOM 933 CG LEU A 84 -11.800 8.196 -3.613 1.00 0.00 C ATOM 934 CD1 LEU A 84 -11.322 9.041 -2.443 1.00 0.00 C ATOM 935 CD2 LEU A 84 -13.247 8.521 -3.950 1.00 0.00 C ATOM 0 H LEU A 84 -10.350 5.530 -5.151 1.00 0.00 H new ATOM 0 HA LEU A 84 -11.896 7.577 -6.545 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -9.867 8.453 -4.499 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -11.136 9.387 -5.265 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.741 7.146 -3.326 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -11.971 8.873 -1.584 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -10.300 8.762 -2.186 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -11.351 10.095 -2.719 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -13.870 8.360 -3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -13.323 9.562 -4.263 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.587 7.874 -4.759 1.00 0.00 H new ATOM 947 N TYR A 85 -9.472 6.242 -7.427 1.00 0.00 N ATOM 948 CA TYR A 85 -8.311 6.136 -8.301 1.00 0.00 C ATOM 949 C TYR A 85 -8.654 5.367 -9.573 1.00 0.00 C ATOM 950 O TYR A 85 -8.366 5.821 -10.681 1.00 0.00 O ATOM 951 CB TYR A 85 -7.159 5.445 -7.568 1.00 0.00 C ATOM 952 CG TYR A 85 -6.609 6.247 -6.411 1.00 0.00 C ATOM 953 CD1 TYR A 85 -5.592 7.173 -6.603 1.00 0.00 C ATOM 954 CD2 TYR A 85 -7.109 6.079 -5.125 1.00 0.00 C ATOM 955 CE1 TYR A 85 -5.086 7.908 -5.547 1.00 0.00 C ATOM 956 CE2 TYR A 85 -6.609 6.811 -4.064 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.598 7.723 -4.280 1.00 0.00 C ATOM 958 OH TYR A 85 -5.098 8.453 -3.227 1.00 0.00 O ATOM 0 H TYR A 85 -10.009 5.380 -7.333 1.00 0.00 H new ATOM 0 HA TYR A 85 -8.004 7.144 -8.581 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.502 4.479 -7.198 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -6.355 5.248 -8.277 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -5.190 7.321 -7.594 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -7.901 5.365 -4.952 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -4.294 8.623 -5.713 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -7.009 6.669 -3.071 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.568 8.203 -2.404 1.00 0.00 H new ATOM 968 N THR A 86 -9.270 4.201 -9.406 1.00 0.00 N ATOM 969 CA THR A 86 -9.652 3.370 -10.541 1.00 0.00 C ATOM 970 C THR A 86 -11.166 3.184 -10.594 1.00 0.00 C ATOM 971 O THR A 86 -11.731 3.258 -11.705 1.00 0.00 O ATOM 972 CB THR A 86 -8.963 2.007 -10.456 1.00 0.00 C ATOM 973 OG1 THR A 86 -9.316 1.197 -11.563 1.00 0.00 O ATOM 974 CG2 THR A 86 -9.305 1.241 -9.198 1.00 0.00 C ATOM 975 OXT THR A 86 -11.771 2.964 -9.524 1.00 0.00 O ATOM 0 H THR A 86 -9.515 3.811 -8.496 1.00 0.00 H new ATOM 0 HA THR A 86 -9.333 3.875 -11.453 1.00 0.00 H new ATOM 0 HB THR A 86 -7.895 2.223 -10.450 1.00 0.00 H new ATOM 0 HG1 THR A 86 -8.864 0.330 -11.491 1.00 0.00 H new ATOM 0 HG21 THR A 86 -8.783 0.284 -9.202 1.00 0.00 H new ATOM 0 HG22 THR A 86 -8.998 1.818 -8.326 1.00 0.00 H new ATOM 0 HG23 THR A 86 -10.380 1.068 -9.159 1.00 0.00 H new