USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 336 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 Single : A 1 TYR N :NH3+ 145:sc= 0.186 (180deg=0.0266) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.147 K(o=-0.15,f=-0.78) USER MOD Single : A 7 GLN :FLIP amide:sc= -0.167 F(o=-0.67,f=-0.17) USER MOD Single : A 10 ASN : amide:sc= -0.85 K(o=-0.85,f=-1.6) USER MOD Single : A 15 SER OG : rot 180:sc=-0.00584 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0171 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.392 USER MOD Single : A 31 SER OG : rot 109:sc= 0.845 USER MOD Single : A 32 TYR OH : rot 32:sc= 1.18 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.959 -15.277 -4.312 1.00 0.00 N ATOM 2 CA TYR A 1 8.588 -13.930 -4.438 1.00 0.00 C ATOM 3 C TYR A 1 8.944 -13.400 -3.047 1.00 0.00 C ATOM 4 O TYR A 1 8.368 -13.800 -2.055 1.00 0.00 O ATOM 5 CB TYR A 1 7.604 -12.971 -5.110 1.00 0.00 C ATOM 6 CG TYR A 1 7.437 -13.355 -6.560 1.00 0.00 C ATOM 7 CD1 TYR A 1 8.481 -13.133 -7.467 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.240 -13.932 -6.998 1.00 0.00 C ATOM 9 CE1 TYR A 1 8.326 -13.489 -8.812 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.086 -14.288 -8.343 1.00 0.00 C ATOM 11 CZ TYR A 1 7.129 -14.067 -9.250 1.00 0.00 C ATOM 12 OH TYR A 1 6.976 -14.417 -10.576 1.00 0.00 O ATOM 0 H1 TYR A 1 7.227 -15.388 -5.043 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.685 -16.012 -4.434 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.526 -15.371 -3.371 1.00 0.00 H new ATOM 0 HA TYR A 1 9.493 -14.007 -5.040 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.641 -13.005 -4.601 1.00 0.00 H new ATOM 0 HB3 TYR A 1 7.969 -11.947 -5.034 1.00 0.00 H new ATOM 0 HD1 TYR A 1 9.405 -12.687 -7.129 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.435 -14.103 -6.299 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.130 -13.318 -9.512 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.162 -14.733 -8.681 1.00 0.00 H new ATOM 0 HH TYR A 1 6.087 -14.806 -10.711 1.00 0.00 H new ATOM 24 N SER A 2 9.889 -12.504 -2.968 1.00 0.00 N ATOM 25 CA SER A 2 10.280 -11.950 -1.641 1.00 0.00 C ATOM 26 C SER A 2 10.736 -10.499 -1.810 1.00 0.00 C ATOM 27 O SER A 2 11.913 -10.201 -1.808 1.00 0.00 O ATOM 28 CB SER A 2 11.426 -12.779 -1.060 1.00 0.00 C ATOM 29 OG SER A 2 11.167 -13.035 0.314 1.00 0.00 O ATOM 0 H SER A 2 10.407 -12.132 -3.764 1.00 0.00 H new ATOM 0 HA SER A 2 9.426 -11.987 -0.965 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.524 -13.718 -1.605 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.370 -12.245 -1.171 1.00 0.00 H new ATOM 0 HG SER A 2 11.898 -13.568 0.691 1.00 0.00 H new ATOM 35 N ARG A 3 9.808 -9.591 -1.952 1.00 0.00 N ATOM 36 CA ARG A 3 10.183 -8.159 -2.116 1.00 0.00 C ATOM 37 C ARG A 3 8.958 -7.282 -1.845 1.00 0.00 C ATOM 38 O ARG A 3 8.759 -6.263 -2.478 1.00 0.00 O ATOM 39 CB ARG A 3 10.681 -7.920 -3.545 1.00 0.00 C ATOM 40 CG ARG A 3 9.801 -8.687 -4.535 1.00 0.00 C ATOM 41 CD ARG A 3 10.532 -8.823 -5.870 1.00 0.00 C ATOM 42 NE ARG A 3 11.162 -7.519 -6.227 1.00 0.00 N ATOM 43 CZ ARG A 3 12.462 -7.414 -6.277 1.00 0.00 C ATOM 44 NH1 ARG A 3 13.176 -8.387 -6.774 1.00 0.00 N ATOM 45 NH2 ARG A 3 13.047 -6.337 -5.831 1.00 0.00 N ATOM 0 H ARG A 3 8.806 -9.780 -1.961 1.00 0.00 H new ATOM 0 HA ARG A 3 10.976 -7.905 -1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 3 10.659 -6.855 -3.774 1.00 0.00 H new ATOM 0 HB3 ARG A 3 11.717 -8.245 -3.638 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.563 -9.673 -4.137 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.855 -8.164 -4.678 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.293 -9.600 -5.802 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.834 -9.127 -6.650 1.00 0.00 H new ATOM 0 HE ARG A 3 10.577 -6.709 -6.432 1.00 0.00 H new ATOM 0 HH11 ARG A 3 12.718 -9.229 -7.123 1.00 0.00 H new ATOM 0 HH12 ARG A 3 14.192 -8.305 -6.813 1.00 0.00 H new ATOM 0 HH21 ARG A 3 12.489 -5.577 -5.443 1.00 0.00 H new ATOM 0 HH22 ARG A 3 14.063 -6.255 -5.870 1.00 0.00 H new ATOM 59 N CYS A 4 8.136 -7.669 -0.910 1.00 0.00 N ATOM 60 CA CYS A 4 6.925 -6.861 -0.598 1.00 0.00 C ATOM 61 C CYS A 4 6.413 -7.228 0.797 1.00 0.00 C ATOM 62 O CYS A 4 7.005 -8.027 1.496 1.00 0.00 O ATOM 63 CB CYS A 4 5.837 -7.158 -1.631 1.00 0.00 C ATOM 64 SG CYS A 4 5.466 -8.931 -1.619 1.00 0.00 S ATOM 0 H CYS A 4 8.251 -8.512 -0.347 1.00 0.00 H new ATOM 0 HA CYS A 4 7.177 -5.801 -0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.938 -6.585 -1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.168 -6.851 -2.623 1.00 0.00 H new ATOM 69 N GLN A 5 5.320 -6.649 1.207 1.00 0.00 N ATOM 70 CA GLN A 5 4.771 -6.965 2.556 1.00 0.00 C ATOM 71 C GLN A 5 3.558 -7.886 2.406 1.00 0.00 C ATOM 72 O GLN A 5 3.173 -8.247 1.312 1.00 0.00 O ATOM 73 CB GLN A 5 4.344 -5.671 3.252 1.00 0.00 C ATOM 74 CG GLN A 5 5.465 -4.638 3.135 1.00 0.00 C ATOM 75 CD GLN A 5 6.026 -4.333 4.526 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.288 -4.264 5.489 1.00 0.00 O ATOM 77 NE2 GLN A 5 7.308 -4.146 4.673 1.00 0.00 N ATOM 0 H GLN A 5 4.783 -5.971 0.667 1.00 0.00 H new ATOM 0 HA GLN A 5 5.536 -7.461 3.153 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.431 -5.286 2.799 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.122 -5.866 4.301 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.256 -5.016 2.487 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.086 -3.725 2.676 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.928 -4.204 3.865 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.691 -3.942 5.596 1.00 0.00 H new ATOM 86 N LEU A 6 2.952 -8.271 3.496 1.00 0.00 N ATOM 87 CA LEU A 6 1.766 -9.168 3.409 1.00 0.00 C ATOM 88 C LEU A 6 0.517 -8.333 3.116 1.00 0.00 C ATOM 89 O LEU A 6 0.557 -7.119 3.107 1.00 0.00 O ATOM 90 CB LEU A 6 1.584 -9.908 4.737 1.00 0.00 C ATOM 91 CG LEU A 6 1.380 -8.896 5.862 1.00 0.00 C ATOM 92 CD1 LEU A 6 0.078 -9.213 6.603 1.00 0.00 C ATOM 93 CD2 LEU A 6 2.555 -8.977 6.842 1.00 0.00 C ATOM 0 H LEU A 6 3.227 -8.003 4.441 1.00 0.00 H new ATOM 0 HA LEU A 6 1.917 -9.892 2.609 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.727 -10.578 4.677 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.458 -10.526 4.944 1.00 0.00 H new ATOM 0 HG LEU A 6 1.325 -7.892 5.441 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.068 -8.491 7.406 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.759 -9.157 5.908 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.134 -10.217 7.023 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.409 -8.255 7.645 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.609 -9.981 7.263 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.483 -8.753 6.316 1.00 0.00 H new ATOM 105 N GLN A 7 -0.592 -8.977 2.871 1.00 0.00 N ATOM 106 CA GLN A 7 -1.842 -8.220 2.574 1.00 0.00 C ATOM 107 C GLN A 7 -2.486 -7.760 3.884 1.00 0.00 C ATOM 108 O GLN A 7 -2.538 -8.492 4.852 1.00 0.00 O ATOM 109 CB GLN A 7 -2.815 -9.126 1.817 1.00 0.00 C ATOM 110 CG GLN A 7 -3.949 -8.282 1.232 1.00 0.00 C ATOM 111 CD GLN A 7 -5.253 -8.606 1.958 1.00 0.00 C ATOM 112 OE1 GLN A 7 -5.712 -7.776 2.853 1.00 0.00 O flip ATOM 113 NE2 GLN A 7 -5.865 -9.628 1.708 1.00 0.00 N flip ATOM 0 H GLN A 7 -0.687 -9.993 2.864 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.604 -7.349 1.963 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.292 -9.654 1.020 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.220 -9.883 2.488 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.717 -7.222 1.334 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.054 -8.484 0.166 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.507 -10.278 1.008 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.735 -9.834 2.198 1.00 0.00 H new ATOM 122 N GLY A 8 -2.976 -6.552 3.920 1.00 0.00 N ATOM 123 CA GLY A 8 -3.618 -6.045 5.167 1.00 0.00 C ATOM 124 C GLY A 8 -2.605 -5.223 5.966 1.00 0.00 C ATOM 125 O GLY A 8 -2.095 -5.663 6.978 1.00 0.00 O ATOM 0 H GLY A 8 -2.960 -5.894 3.141 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.485 -5.432 4.919 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.979 -6.880 5.768 1.00 0.00 H new ATOM 129 N PHE A 9 -2.309 -4.032 5.522 1.00 0.00 N ATOM 130 CA PHE A 9 -1.330 -3.183 6.258 1.00 0.00 C ATOM 131 C PHE A 9 -1.588 -1.713 5.929 1.00 0.00 C ATOM 132 O PHE A 9 -2.661 -1.341 5.498 1.00 0.00 O ATOM 133 CB PHE A 9 0.092 -3.561 5.841 1.00 0.00 C ATOM 134 CG PHE A 9 0.865 -4.023 7.053 1.00 0.00 C ATOM 135 CD1 PHE A 9 0.904 -3.225 8.202 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.544 -5.247 7.026 1.00 0.00 C ATOM 137 CE1 PHE A 9 1.620 -3.653 9.327 1.00 0.00 C ATOM 138 CE2 PHE A 9 2.262 -5.675 8.151 1.00 0.00 C ATOM 139 CZ PHE A 9 2.299 -4.877 9.301 1.00 0.00 C ATOM 0 H PHE A 9 -2.703 -3.610 4.681 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.444 -3.341 7.330 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.065 -4.351 5.091 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.588 -2.705 5.384 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.382 -2.280 8.221 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.515 -5.861 6.138 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.648 -3.039 10.215 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.786 -6.619 8.131 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.852 -5.206 10.169 1.00 0.00 H new ATOM 149 N ASN A 10 -0.611 -0.869 6.128 1.00 0.00 N ATOM 150 CA ASN A 10 -0.804 0.577 5.826 1.00 0.00 C ATOM 151 C ASN A 10 -0.080 0.927 4.527 1.00 0.00 C ATOM 152 O ASN A 10 1.052 0.543 4.310 1.00 0.00 O ATOM 153 CB ASN A 10 -0.234 1.419 6.969 1.00 0.00 C ATOM 154 CG ASN A 10 1.181 0.940 7.300 1.00 0.00 C ATOM 155 OD1 ASN A 10 2.106 1.168 6.545 1.00 0.00 O ATOM 156 ND2 ASN A 10 1.392 0.281 8.407 1.00 0.00 N ATOM 0 H ASN A 10 0.311 -1.119 6.486 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.868 0.785 5.717 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.216 2.471 6.686 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.872 1.337 7.849 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.332 -0.042 8.637 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.617 0.089 9.042 1.00 0.00 H new ATOM 163 N CYS A 11 -0.724 1.658 3.661 1.00 0.00 N ATOM 164 CA CYS A 11 -0.074 2.040 2.376 1.00 0.00 C ATOM 165 C CYS A 11 -0.258 3.540 2.143 1.00 0.00 C ATOM 166 O CYS A 11 -1.220 4.134 2.591 1.00 0.00 O ATOM 167 CB CYS A 11 -0.719 1.262 1.227 1.00 0.00 C ATOM 168 SG CYS A 11 0.038 1.763 -0.340 1.00 0.00 S ATOM 0 H CYS A 11 -1.674 2.008 3.787 1.00 0.00 H new ATOM 0 HA CYS A 11 0.989 1.805 2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.588 0.191 1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.792 1.452 1.202 1.00 0.00 H new ATOM 173 N VAL A 12 0.655 4.160 1.448 1.00 0.00 N ATOM 174 CA VAL A 12 0.526 5.623 1.192 1.00 0.00 C ATOM 175 C VAL A 12 -0.139 5.846 -0.167 1.00 0.00 C ATOM 176 O VAL A 12 0.053 5.085 -1.097 1.00 0.00 O ATOM 177 CB VAL A 12 1.914 6.266 1.193 1.00 0.00 C ATOM 178 CG1 VAL A 12 1.770 7.787 1.266 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.701 5.771 2.410 1.00 0.00 C ATOM 0 H VAL A 12 1.483 3.719 1.047 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.084 6.076 1.974 1.00 0.00 H new ATOM 0 HB VAL A 12 2.443 5.994 0.280 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.758 8.246 1.267 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.206 8.141 0.403 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.243 8.059 2.180 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.691 6.228 2.413 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.171 6.046 3.322 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.802 4.687 2.362 1.00 0.00 H new ATOM 189 N VAL A 13 -0.924 6.880 -0.292 1.00 0.00 N ATOM 190 CA VAL A 13 -1.603 7.150 -1.590 1.00 0.00 C ATOM 191 C VAL A 13 -0.861 8.265 -2.331 1.00 0.00 C ATOM 192 O VAL A 13 -1.374 8.857 -3.258 1.00 0.00 O ATOM 193 CB VAL A 13 -3.046 7.582 -1.330 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.825 6.420 -0.711 1.00 0.00 C ATOM 195 CG2 VAL A 13 -3.056 8.771 -0.366 1.00 0.00 C ATOM 0 H VAL A 13 -1.125 7.551 0.450 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.599 6.245 -2.198 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.513 7.871 -2.272 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.854 6.729 -0.526 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.819 5.572 -1.396 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.359 6.130 0.230 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.085 9.080 -0.180 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.588 8.481 0.575 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.502 9.600 -0.806 1.00 0.00 H new ATOM 205 N ARG A 14 0.344 8.554 -1.925 1.00 0.00 N ATOM 206 CA ARG A 14 1.120 9.630 -2.603 1.00 0.00 C ATOM 207 C ARG A 14 2.585 9.202 -2.721 1.00 0.00 C ATOM 208 O ARG A 14 3.463 10.012 -2.941 1.00 0.00 O ATOM 209 CB ARG A 14 1.028 10.917 -1.784 1.00 0.00 C ATOM 210 CG ARG A 14 0.239 11.969 -2.568 1.00 0.00 C ATOM 211 CD ARG A 14 -0.815 12.601 -1.658 1.00 0.00 C ATOM 212 NE ARG A 14 -0.203 13.724 -0.894 1.00 0.00 N ATOM 213 CZ ARG A 14 0.093 14.841 -1.500 1.00 0.00 C ATOM 214 NH1 ARG A 14 -0.821 15.480 -2.178 1.00 0.00 N ATOM 215 NH2 ARG A 14 1.305 15.321 -1.427 1.00 0.00 N ATOM 0 H ARG A 14 0.825 8.092 -1.153 1.00 0.00 H new ATOM 0 HA ARG A 14 0.711 9.804 -3.598 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.540 10.719 -0.830 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.027 11.290 -1.560 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.914 12.736 -2.948 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.240 11.510 -3.433 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.653 12.966 -2.253 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.213 11.854 -0.971 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.015 13.620 0.103 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.768 15.106 -2.235 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.588 16.353 -2.651 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.020 14.823 -0.897 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.537 16.194 -1.900 1.00 0.00 H new ATOM 229 N SER A 15 2.852 7.933 -2.574 1.00 0.00 N ATOM 230 CA SER A 15 4.259 7.452 -2.678 1.00 0.00 C ATOM 231 C SER A 15 4.934 8.102 -3.885 1.00 0.00 C ATOM 232 O SER A 15 6.131 8.312 -3.900 1.00 0.00 O ATOM 233 CB SER A 15 4.262 5.932 -2.848 1.00 0.00 C ATOM 234 OG SER A 15 4.193 5.615 -4.232 1.00 0.00 O ATOM 0 H SER A 15 2.158 7.209 -2.387 1.00 0.00 H new ATOM 0 HA SER A 15 4.804 7.720 -1.773 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.165 5.507 -2.410 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.415 5.494 -2.320 1.00 0.00 H new ATOM 0 HG SER A 15 4.196 4.642 -4.345 1.00 0.00 H new ATOM 240 N TYR A 16 4.179 8.420 -4.899 1.00 0.00 N ATOM 241 CA TYR A 16 4.782 9.058 -6.104 1.00 0.00 C ATOM 242 C TYR A 16 5.682 10.215 -5.665 1.00 0.00 C ATOM 243 O TYR A 16 5.221 11.307 -5.402 1.00 0.00 O ATOM 244 CB TYR A 16 3.672 9.579 -7.016 1.00 0.00 C ATOM 245 CG TYR A 16 3.176 8.452 -7.889 1.00 0.00 C ATOM 246 CD1 TYR A 16 3.056 7.160 -7.364 1.00 0.00 C ATOM 247 CD2 TYR A 16 2.838 8.698 -9.226 1.00 0.00 C ATOM 248 CE1 TYR A 16 2.599 6.113 -8.175 1.00 0.00 C ATOM 249 CE2 TYR A 16 2.381 7.652 -10.037 1.00 0.00 C ATOM 250 CZ TYR A 16 2.260 6.361 -9.511 1.00 0.00 C ATOM 251 OH TYR A 16 1.811 5.328 -10.310 1.00 0.00 O ATOM 0 H TYR A 16 3.172 8.266 -4.946 1.00 0.00 H new ATOM 0 HA TYR A 16 5.376 8.325 -6.650 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.853 9.980 -6.419 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.046 10.396 -7.634 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.316 6.970 -6.333 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.930 9.695 -9.631 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.508 5.116 -7.770 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.122 7.842 -11.068 1.00 0.00 H new ATOM 0 HH TYR A 16 1.618 5.669 -11.208 1.00 0.00 H new ATOM 261 N GLY A 17 6.963 9.979 -5.586 1.00 0.00 N ATOM 262 CA GLY A 17 7.899 11.059 -5.160 1.00 0.00 C ATOM 263 C GLY A 17 8.968 10.461 -4.245 1.00 0.00 C ATOM 264 O GLY A 17 10.152 10.637 -4.458 1.00 0.00 O ATOM 0 H GLY A 17 7.403 9.084 -5.798 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.364 11.519 -6.032 1.00 0.00 H new ATOM 0 HA3 GLY A 17 7.354 11.845 -4.638 1.00 0.00 H new ATOM 268 N LEU A 18 8.559 9.750 -3.229 1.00 0.00 N ATOM 269 CA LEU A 18 9.549 9.132 -2.304 1.00 0.00 C ATOM 270 C LEU A 18 9.680 7.643 -2.633 1.00 0.00 C ATOM 271 O LEU A 18 8.742 7.029 -3.103 1.00 0.00 O ATOM 272 CB LEU A 18 9.068 9.294 -0.858 1.00 0.00 C ATOM 273 CG LEU A 18 8.908 10.780 -0.534 1.00 0.00 C ATOM 274 CD1 LEU A 18 7.434 11.088 -0.269 1.00 0.00 C ATOM 275 CD2 LEU A 18 9.730 11.122 0.711 1.00 0.00 C ATOM 0 H LEU A 18 7.581 9.571 -3.000 1.00 0.00 H new ATOM 0 HA LEU A 18 10.516 9.622 -2.420 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.118 8.777 -0.720 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.782 8.837 -0.173 1.00 0.00 H new ATOM 0 HG LEU A 18 9.259 11.375 -1.377 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.319 12.147 -0.038 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.846 10.844 -1.154 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.084 10.493 0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.616 12.181 0.942 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.379 10.527 1.554 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.781 10.902 0.525 1.00 0.00 H new ATOM 287 N PRO A 19 10.843 7.105 -2.374 1.00 0.00 N ATOM 288 CA PRO A 19 11.131 5.682 -2.634 1.00 0.00 C ATOM 289 C PRO A 19 10.502 4.804 -1.548 1.00 0.00 C ATOM 290 O PRO A 19 10.886 4.855 -0.396 1.00 0.00 O ATOM 291 CB PRO A 19 12.661 5.611 -2.581 1.00 0.00 C ATOM 292 CG PRO A 19 13.125 6.835 -1.755 1.00 0.00 C ATOM 293 CD PRO A 19 11.977 7.860 -1.799 1.00 0.00 C ATOM 0 HA PRO A 19 10.727 5.326 -3.582 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.991 4.681 -2.117 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.086 5.635 -3.584 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.347 6.547 -0.728 1.00 0.00 H new ATOM 0 HG3 PRO A 19 14.039 7.259 -2.172 1.00 0.00 H new ATOM 0 HD2 PRO A 19 11.741 8.238 -0.804 1.00 0.00 H new ATOM 0 HD3 PRO A 19 12.235 8.722 -2.414 1.00 0.00 H new ATOM 301 N THR A 20 9.536 4.002 -1.906 1.00 0.00 N ATOM 302 CA THR A 20 8.882 3.124 -0.895 1.00 0.00 C ATOM 303 C THR A 20 8.609 1.748 -1.504 1.00 0.00 C ATOM 304 O THR A 20 8.583 1.584 -2.709 1.00 0.00 O ATOM 305 CB THR A 20 7.559 3.757 -0.454 1.00 0.00 C ATOM 306 OG1 THR A 20 7.674 5.172 -0.506 1.00 0.00 O ATOM 307 CG2 THR A 20 7.234 3.322 0.975 1.00 0.00 C ATOM 0 H THR A 20 9.172 3.917 -2.855 1.00 0.00 H new ATOM 0 HA THR A 20 9.541 3.012 -0.034 1.00 0.00 H new ATOM 0 HB THR A 20 6.760 3.432 -1.120 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.828 5.579 -0.226 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.292 3.773 1.287 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.147 2.236 1.014 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.031 3.646 1.644 1.00 0.00 H new ATOM 315 N ILE A 21 8.404 0.759 -0.680 1.00 0.00 N ATOM 316 CA ILE A 21 8.133 -0.608 -1.205 1.00 0.00 C ATOM 317 C ILE A 21 6.619 -0.863 -1.202 1.00 0.00 C ATOM 318 O ILE A 21 6.024 -1.001 -0.151 1.00 0.00 O ATOM 319 CB ILE A 21 8.819 -1.638 -0.306 1.00 0.00 C ATOM 320 CG1 ILE A 21 10.302 -1.281 -0.168 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.684 -3.030 -0.926 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.624 -0.986 1.296 1.00 0.00 C ATOM 0 H ILE A 21 8.412 0.839 0.337 1.00 0.00 H new ATOM 0 HA ILE A 21 8.517 -0.693 -2.222 1.00 0.00 H new ATOM 0 HB ILE A 21 8.349 -1.634 0.677 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.920 -2.104 -0.528 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.536 -0.413 -0.784 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.173 -3.763 -0.285 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.628 -3.283 -1.026 1.00 0.00 H new ATOM 0 HG23 ILE A 21 9.154 -3.037 -1.909 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.680 -0.732 1.392 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.017 -0.149 1.641 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.406 -1.866 1.901 1.00 0.00 H new ATOM 334 N PRO A 22 6.037 -0.916 -2.376 1.00 0.00 N ATOM 335 CA PRO A 22 4.590 -1.151 -2.529 1.00 0.00 C ATOM 336 C PRO A 22 4.265 -2.633 -2.327 1.00 0.00 C ATOM 337 O PRO A 22 5.123 -3.488 -2.429 1.00 0.00 O ATOM 338 CB PRO A 22 4.305 -0.716 -3.967 1.00 0.00 C ATOM 339 CG PRO A 22 5.654 -0.796 -4.722 1.00 0.00 C ATOM 340 CD PRO A 22 6.759 -0.749 -3.652 1.00 0.00 C ATOM 0 HA PRO A 22 3.987 -0.609 -1.800 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.562 -1.366 -4.429 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.904 0.297 -3.994 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.718 -1.715 -5.305 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.756 0.033 -5.422 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.492 -1.542 -3.801 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.302 0.196 -3.682 1.00 0.00 H new ATOM 348 N CYS A 23 3.031 -2.945 -2.037 1.00 0.00 N ATOM 349 CA CYS A 23 2.649 -4.370 -1.826 1.00 0.00 C ATOM 350 C CYS A 23 3.123 -5.211 -3.013 1.00 0.00 C ATOM 351 O CYS A 23 3.780 -4.720 -3.911 1.00 0.00 O ATOM 352 CB CYS A 23 1.129 -4.476 -1.701 1.00 0.00 C ATOM 353 SG CYS A 23 0.541 -3.297 -0.460 1.00 0.00 S ATOM 0 H CYS A 23 2.270 -2.273 -1.937 1.00 0.00 H new ATOM 0 HA CYS A 23 3.117 -4.738 -0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.659 -4.272 -2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.847 -5.490 -1.417 1.00 0.00 H new ATOM 358 N CYS A 24 2.794 -6.474 -3.025 1.00 0.00 N ATOM 359 CA CYS A 24 3.224 -7.349 -4.152 1.00 0.00 C ATOM 360 C CYS A 24 2.232 -7.215 -5.309 1.00 0.00 C ATOM 361 O CYS A 24 1.168 -6.649 -5.164 1.00 0.00 O ATOM 362 CB CYS A 24 3.261 -8.804 -3.681 1.00 0.00 C ATOM 363 SG CYS A 24 4.981 -9.347 -3.536 1.00 0.00 S ATOM 0 H CYS A 24 2.245 -6.938 -2.301 1.00 0.00 H new ATOM 0 HA CYS A 24 4.217 -7.048 -4.487 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.756 -8.899 -2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.726 -9.440 -4.387 1.00 0.00 H new ATOM 368 N ARG A 25 2.572 -7.735 -6.457 1.00 0.00 N ATOM 369 CA ARG A 25 1.645 -7.638 -7.620 1.00 0.00 C ATOM 370 C ARG A 25 0.322 -8.321 -7.272 1.00 0.00 C ATOM 371 O ARG A 25 0.297 -9.401 -6.715 1.00 0.00 O ATOM 372 CB ARG A 25 2.275 -8.329 -8.831 1.00 0.00 C ATOM 373 CG ARG A 25 1.362 -8.159 -10.048 1.00 0.00 C ATOM 374 CD ARG A 25 2.197 -8.243 -11.327 1.00 0.00 C ATOM 375 NE ARG A 25 3.275 -9.258 -11.150 1.00 0.00 N ATOM 376 CZ ARG A 25 4.470 -9.027 -11.615 1.00 0.00 C ATOM 377 NH1 ARG A 25 5.210 -8.098 -11.076 1.00 0.00 N ATOM 378 NH2 ARG A 25 4.928 -9.726 -12.617 1.00 0.00 N ATOM 0 H ARG A 25 3.450 -8.222 -6.640 1.00 0.00 H new ATOM 0 HA ARG A 25 1.462 -6.590 -7.855 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.256 -7.902 -9.037 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.426 -9.388 -8.621 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.594 -8.932 -10.051 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.848 -7.199 -9.999 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.563 -8.514 -12.171 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.632 -7.270 -11.555 1.00 0.00 H new ATOM 0 HE ARG A 25 3.077 -10.133 -10.665 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.853 -7.553 -10.291 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.146 -7.916 -11.439 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.350 -10.454 -13.037 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.864 -9.544 -12.980 1.00 0.00 H new ATOM 392 N GLY A 26 -0.779 -7.700 -7.592 1.00 0.00 N ATOM 393 CA GLY A 26 -2.099 -8.314 -7.276 1.00 0.00 C ATOM 394 C GLY A 26 -2.724 -7.596 -6.078 1.00 0.00 C ATOM 395 O GLY A 26 -3.835 -7.884 -5.681 1.00 0.00 O ATOM 0 H GLY A 26 -0.822 -6.794 -8.059 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.760 -8.245 -8.140 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.975 -9.374 -7.054 1.00 0.00 H new ATOM 399 N LEU A 27 -2.018 -6.662 -5.498 1.00 0.00 N ATOM 400 CA LEU A 27 -2.571 -5.927 -4.328 1.00 0.00 C ATOM 401 C LEU A 27 -2.776 -4.458 -4.704 1.00 0.00 C ATOM 402 O LEU A 27 -2.350 -4.012 -5.750 1.00 0.00 O ATOM 403 CB LEU A 27 -1.591 -6.026 -3.155 1.00 0.00 C ATOM 404 CG LEU A 27 -1.760 -7.379 -2.461 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.676 -8.343 -2.947 1.00 0.00 C ATOM 406 CD2 LEU A 27 -1.636 -7.194 -0.948 1.00 0.00 C ATOM 0 H LEU A 27 -1.082 -6.378 -5.786 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.526 -6.364 -4.038 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.567 -5.914 -3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.772 -5.217 -2.447 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.742 -7.788 -2.699 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.797 -9.306 -2.452 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.764 -8.475 -4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.307 -7.935 -2.710 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.756 -8.157 -0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.654 -6.784 -0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.409 -6.508 -0.601 1.00 0.00 H new ATOM 418 N THR A 28 -3.428 -3.703 -3.864 1.00 0.00 N ATOM 419 CA THR A 28 -3.660 -2.265 -4.185 1.00 0.00 C ATOM 420 C THR A 28 -3.791 -1.458 -2.893 1.00 0.00 C ATOM 421 O THR A 28 -4.004 -2.003 -1.826 1.00 0.00 O ATOM 422 CB THR A 28 -4.946 -2.129 -5.002 1.00 0.00 C ATOM 423 OG1 THR A 28 -5.161 -3.319 -5.747 1.00 0.00 O ATOM 424 CG2 THR A 28 -4.822 -0.942 -5.956 1.00 0.00 C ATOM 0 H THR A 28 -3.809 -4.017 -2.972 1.00 0.00 H new ATOM 0 HA THR A 28 -2.816 -1.885 -4.761 1.00 0.00 H new ATOM 0 HB THR A 28 -5.788 -1.965 -4.330 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.986 -3.233 -6.270 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.739 -0.846 -6.538 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.659 -0.030 -5.382 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.980 -1.103 -6.629 1.00 0.00 H new ATOM 432 N CYS A 29 -3.670 -0.163 -2.983 1.00 0.00 N ATOM 433 CA CYS A 29 -3.792 0.688 -1.767 1.00 0.00 C ATOM 434 C CYS A 29 -5.129 1.432 -1.804 1.00 0.00 C ATOM 435 O CYS A 29 -5.525 1.961 -2.823 1.00 0.00 O ATOM 436 CB CYS A 29 -2.646 1.701 -1.733 1.00 0.00 C ATOM 437 SG CYS A 29 -1.063 0.821 -1.747 1.00 0.00 S ATOM 0 H CYS A 29 -3.491 0.344 -3.850 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.746 0.061 -0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.711 2.369 -2.592 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.721 2.322 -0.840 1.00 0.00 H new ATOM 442 N ARG A 30 -5.830 1.474 -0.704 1.00 0.00 N ATOM 443 CA ARG A 30 -7.141 2.182 -0.684 1.00 0.00 C ATOM 444 C ARG A 30 -7.149 3.216 0.442 1.00 0.00 C ATOM 445 O ARG A 30 -7.157 2.875 1.609 1.00 0.00 O ATOM 446 CB ARG A 30 -8.263 1.169 -0.454 1.00 0.00 C ATOM 447 CG ARG A 30 -9.121 1.055 -1.716 1.00 0.00 C ATOM 448 CD ARG A 30 -10.581 0.828 -1.323 1.00 0.00 C ATOM 449 NE ARG A 30 -11.451 1.771 -2.078 1.00 0.00 N ATOM 450 CZ ARG A 30 -11.626 1.616 -3.362 1.00 0.00 C ATOM 451 NH1 ARG A 30 -12.219 0.546 -3.814 1.00 0.00 N ATOM 452 NH2 ARG A 30 -11.206 2.531 -4.194 1.00 0.00 N ATOM 0 H ARG A 30 -5.552 1.049 0.181 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.295 2.686 -1.638 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.842 0.196 -0.200 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.879 1.480 0.390 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.031 1.963 -2.313 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.768 0.230 -2.335 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.870 -0.201 -1.537 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.708 0.979 -0.251 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.911 2.540 -1.591 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.546 -0.169 -3.164 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.356 0.424 -4.817 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.741 3.367 -3.840 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.343 2.409 -5.197 1.00 0.00 H new ATOM 466 N SER A 31 -7.150 4.476 0.105 1.00 0.00 N ATOM 467 CA SER A 31 -7.162 5.529 1.160 1.00 0.00 C ATOM 468 C SER A 31 -8.489 5.472 1.921 1.00 0.00 C ATOM 469 O SER A 31 -9.536 5.261 1.341 1.00 0.00 O ATOM 470 CB SER A 31 -6.994 6.904 0.507 1.00 0.00 C ATOM 471 OG SER A 31 -8.233 7.603 0.542 1.00 0.00 O ATOM 0 H SER A 31 -7.143 4.822 -0.854 1.00 0.00 H new ATOM 0 HA SER A 31 -6.342 5.360 1.858 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.228 7.475 1.031 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.658 6.790 -0.524 1.00 0.00 H new ATOM 0 HG SER A 31 -8.175 8.340 1.185 1.00 0.00 H new ATOM 477 N TYR A 32 -8.455 5.652 3.212 1.00 0.00 N ATOM 478 CA TYR A 32 -9.715 5.606 4.004 1.00 0.00 C ATOM 479 C TYR A 32 -10.700 6.647 3.473 1.00 0.00 C ATOM 480 O TYR A 32 -11.757 6.317 2.973 1.00 0.00 O ATOM 481 CB TYR A 32 -9.406 5.902 5.474 1.00 0.00 C ATOM 482 CG TYR A 32 -8.156 5.163 5.886 1.00 0.00 C ATOM 483 CD1 TYR A 32 -7.939 3.853 5.447 1.00 0.00 C ATOM 484 CD2 TYR A 32 -7.213 5.790 6.711 1.00 0.00 C ATOM 485 CE1 TYR A 32 -6.780 3.167 5.829 1.00 0.00 C ATOM 486 CE2 TYR A 32 -6.053 5.105 7.093 1.00 0.00 C ATOM 487 CZ TYR A 32 -5.838 3.795 6.653 1.00 0.00 C ATOM 488 OH TYR A 32 -4.694 3.118 7.031 1.00 0.00 O ATOM 0 H TYR A 32 -7.609 5.829 3.753 1.00 0.00 H new ATOM 0 HA TYR A 32 -10.157 4.614 3.915 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.272 6.974 5.619 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.244 5.598 6.101 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -8.667 3.370 4.812 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.381 6.801 7.052 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.613 2.156 5.489 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.325 5.588 7.727 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.427 2.502 6.317 1.00 0.00 H new ATOM 498 N PHE A 33 -10.366 7.905 3.578 1.00 0.00 N ATOM 499 CA PHE A 33 -11.288 8.963 3.082 1.00 0.00 C ATOM 500 C PHE A 33 -10.718 9.590 1.804 1.00 0.00 C ATOM 501 O PHE A 33 -9.536 9.493 1.543 1.00 0.00 O ATOM 502 CB PHE A 33 -11.444 10.043 4.155 1.00 0.00 C ATOM 503 CG PHE A 33 -12.128 9.453 5.363 1.00 0.00 C ATOM 504 CD1 PHE A 33 -13.526 9.398 5.418 1.00 0.00 C ATOM 505 CD2 PHE A 33 -11.368 8.957 6.429 1.00 0.00 C ATOM 506 CE1 PHE A 33 -14.163 8.851 6.536 1.00 0.00 C ATOM 507 CE2 PHE A 33 -12.004 8.410 7.550 1.00 0.00 C ATOM 508 CZ PHE A 33 -13.403 8.356 7.604 1.00 0.00 C ATOM 0 H PHE A 33 -9.495 8.244 3.986 1.00 0.00 H new ATOM 0 HA PHE A 33 -12.260 8.522 2.862 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -10.467 10.439 4.433 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -12.027 10.878 3.765 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -14.113 9.779 4.595 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -10.290 8.996 6.387 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -15.241 8.810 6.576 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -11.416 8.030 8.373 1.00 0.00 H new ATOM 0 HZ PHE A 33 -13.895 7.933 8.468 1.00 0.00 H new ATOM 518 N PRO A 34 -11.585 10.214 1.047 1.00 0.00 N ATOM 519 CA PRO A 34 -11.210 10.873 -0.216 1.00 0.00 C ATOM 520 C PRO A 34 -10.549 12.226 0.062 1.00 0.00 C ATOM 521 O PRO A 34 -11.169 13.265 -0.054 1.00 0.00 O ATOM 522 CB PRO A 34 -12.548 11.057 -0.936 1.00 0.00 C ATOM 523 CG PRO A 34 -13.641 11.023 0.157 1.00 0.00 C ATOM 524 CD PRO A 34 -13.020 10.321 1.381 1.00 0.00 C ATOM 0 HA PRO A 34 -10.492 10.300 -0.802 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -12.570 12.002 -1.478 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -12.707 10.266 -1.669 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -13.965 12.032 0.412 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -14.522 10.484 -0.193 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -13.175 10.898 2.292 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -13.465 9.340 1.546 1.00 0.00 H new ATOM 532 N GLY A 35 -9.298 12.222 0.428 1.00 0.00 N ATOM 533 CA GLY A 35 -8.600 13.508 0.713 1.00 0.00 C ATOM 534 C GLY A 35 -7.478 13.267 1.722 1.00 0.00 C ATOM 535 O GLY A 35 -6.511 14.000 1.778 1.00 0.00 O ATOM 0 H GLY A 35 -8.728 11.384 0.542 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.192 13.924 -0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.307 14.238 1.107 1.00 0.00 H new ATOM 539 N SER A 36 -7.600 12.246 2.525 1.00 0.00 N ATOM 540 CA SER A 36 -6.539 11.959 3.532 1.00 0.00 C ATOM 541 C SER A 36 -5.262 11.517 2.814 1.00 0.00 C ATOM 542 O SER A 36 -5.207 11.467 1.602 1.00 0.00 O ATOM 543 CB SER A 36 -7.012 10.845 4.468 1.00 0.00 C ATOM 544 OG SER A 36 -6.431 11.033 5.753 1.00 0.00 O ATOM 0 H SER A 36 -8.388 11.598 2.528 1.00 0.00 H new ATOM 0 HA SER A 36 -6.336 12.858 4.113 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.099 10.854 4.543 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.728 9.872 4.067 1.00 0.00 H new ATOM 0 HG SER A 36 -6.733 10.322 6.356 1.00 0.00 H new ATOM 550 N THR A 37 -4.235 11.199 3.552 1.00 0.00 N ATOM 551 CA THR A 37 -2.963 10.761 2.910 1.00 0.00 C ATOM 552 C THR A 37 -2.554 9.394 3.461 1.00 0.00 C ATOM 553 O THR A 37 -1.390 9.124 3.677 1.00 0.00 O ATOM 554 CB THR A 37 -1.864 11.782 3.211 1.00 0.00 C ATOM 555 OG1 THR A 37 -2.350 13.090 2.947 1.00 0.00 O ATOM 556 CG2 THR A 37 -0.648 11.499 2.327 1.00 0.00 C ATOM 0 H THR A 37 -4.221 11.223 4.572 1.00 0.00 H new ATOM 0 HA THR A 37 -3.107 10.687 1.832 1.00 0.00 H new ATOM 0 HB THR A 37 -1.574 11.707 4.259 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.648 13.745 3.141 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.135 12.226 2.541 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.276 10.495 2.531 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.935 11.574 1.278 1.00 0.00 H new ATOM 564 N TYR A 38 -3.503 8.528 3.691 1.00 0.00 N ATOM 565 CA TYR A 38 -3.167 7.180 4.228 1.00 0.00 C ATOM 566 C TYR A 38 -4.280 6.195 3.861 1.00 0.00 C ATOM 567 O TYR A 38 -5.441 6.550 3.807 1.00 0.00 O ATOM 568 CB TYR A 38 -3.033 7.254 5.750 1.00 0.00 C ATOM 569 CG TYR A 38 -1.600 6.985 6.146 1.00 0.00 C ATOM 570 CD1 TYR A 38 -1.024 5.735 5.889 1.00 0.00 C ATOM 571 CD2 TYR A 38 -0.845 7.985 6.773 1.00 0.00 C ATOM 572 CE1 TYR A 38 0.304 5.485 6.257 1.00 0.00 C ATOM 573 CE2 TYR A 38 0.481 7.737 7.142 1.00 0.00 C ATOM 574 CZ TYR A 38 1.056 6.488 6.883 1.00 0.00 C ATOM 575 OH TYR A 38 2.366 6.240 7.247 1.00 0.00 O ATOM 0 H TYR A 38 -4.496 8.696 3.530 1.00 0.00 H new ATOM 0 HA TYR A 38 -2.224 6.842 3.798 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.340 8.238 6.105 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.694 6.525 6.219 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.604 4.963 5.406 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.288 8.950 6.972 1.00 0.00 H new ATOM 0 HE1 TYR A 38 0.748 4.521 6.059 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.061 8.509 7.626 1.00 0.00 H new ATOM 0 HH TYR A 38 2.745 7.039 7.668 1.00 0.00 H new ATOM 585 N GLY A 39 -3.936 4.963 3.608 1.00 0.00 N ATOM 586 CA GLY A 39 -4.977 3.959 3.243 1.00 0.00 C ATOM 587 C GLY A 39 -4.575 2.586 3.784 1.00 0.00 C ATOM 588 O GLY A 39 -3.853 2.476 4.755 1.00 0.00 O ATOM 0 H GLY A 39 -2.981 4.607 3.638 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.942 4.255 3.654 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.091 3.915 2.160 1.00 0.00 H new ATOM 592 N ARG A 40 -5.041 1.535 3.163 1.00 0.00 N ATOM 593 CA ARG A 40 -4.687 0.169 3.645 1.00 0.00 C ATOM 594 C ARG A 40 -4.425 -0.742 2.443 1.00 0.00 C ATOM 595 O ARG A 40 -5.080 -0.648 1.425 1.00 0.00 O ATOM 596 CB ARG A 40 -5.845 -0.394 4.469 1.00 0.00 C ATOM 597 CG ARG A 40 -5.529 -1.834 4.879 1.00 0.00 C ATOM 598 CD ARG A 40 -6.828 -2.640 4.948 1.00 0.00 C ATOM 599 NE ARG A 40 -7.688 -2.105 6.039 1.00 0.00 N ATOM 600 CZ ARG A 40 -8.381 -2.921 6.786 1.00 0.00 C ATOM 601 NH1 ARG A 40 -8.734 -4.088 6.321 1.00 0.00 N ATOM 602 NH2 ARG A 40 -8.722 -2.571 7.996 1.00 0.00 N ATOM 0 H ARG A 40 -5.650 1.564 2.345 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.791 0.220 4.264 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.007 0.220 5.355 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.767 -0.364 3.888 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.845 -2.286 4.161 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.029 -1.847 5.847 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.354 -2.584 3.995 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.606 -3.692 5.128 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.736 -1.099 6.203 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.468 -4.362 5.375 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.275 -4.727 6.904 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.447 -1.659 8.360 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.264 -3.210 8.578 1.00 0.00 H new ATOM 616 N CYS A 41 -3.467 -1.624 2.553 1.00 0.00 N ATOM 617 CA CYS A 41 -3.164 -2.537 1.416 1.00 0.00 C ATOM 618 C CYS A 41 -4.117 -3.734 1.454 1.00 0.00 C ATOM 619 O CYS A 41 -4.438 -4.251 2.506 1.00 0.00 O ATOM 620 CB CYS A 41 -1.721 -3.034 1.532 1.00 0.00 C ATOM 621 SG CYS A 41 -1.289 -3.982 0.052 1.00 0.00 S ATOM 0 H CYS A 41 -2.883 -1.750 3.380 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.291 -2.000 0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.042 -2.189 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.609 -3.655 2.420 1.00 0.00 H new ATOM 626 N GLN A 42 -4.571 -4.180 0.315 1.00 0.00 N ATOM 627 CA GLN A 42 -5.502 -5.342 0.287 1.00 0.00 C ATOM 628 C GLN A 42 -5.285 -6.137 -1.003 1.00 0.00 C ATOM 629 O GLN A 42 -4.386 -5.857 -1.770 1.00 0.00 O ATOM 630 CB GLN A 42 -6.947 -4.844 0.344 1.00 0.00 C ATOM 631 CG GLN A 42 -7.747 -5.716 1.313 1.00 0.00 C ATOM 632 CD GLN A 42 -9.239 -5.410 1.163 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.840 -5.739 0.160 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.865 -4.787 2.126 1.00 0.00 N ATOM 0 H GLN A 42 -4.337 -3.789 -0.598 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.308 -5.983 1.147 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -6.972 -3.804 0.668 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.395 -4.879 -0.649 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.559 -6.770 1.110 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.427 -5.527 2.338 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -9.360 -4.511 2.968 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.859 -4.577 2.036 1.00 0.00 H new ATOM 643 N ARG A 43 -6.100 -7.126 -1.244 1.00 0.00 N ATOM 644 CA ARG A 43 -5.940 -7.938 -2.486 1.00 0.00 C ATOM 645 C ARG A 43 -6.828 -7.363 -3.590 1.00 0.00 C ATOM 646 O ARG A 43 -7.567 -8.079 -4.240 1.00 0.00 O ATOM 647 CB ARG A 43 -6.348 -9.385 -2.204 1.00 0.00 C ATOM 648 CG ARG A 43 -5.232 -10.328 -2.660 1.00 0.00 C ATOM 649 CD ARG A 43 -5.569 -11.761 -2.241 1.00 0.00 C ATOM 650 NE ARG A 43 -6.646 -12.295 -3.120 1.00 0.00 N ATOM 651 CZ ARG A 43 -6.339 -13.005 -4.172 1.00 0.00 C ATOM 652 NH1 ARG A 43 -5.870 -12.420 -5.241 1.00 0.00 N ATOM 653 NH2 ARG A 43 -6.500 -14.300 -4.158 1.00 0.00 N ATOM 0 H ARG A 43 -6.869 -7.408 -0.637 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.899 -7.910 -2.807 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.540 -9.519 -1.139 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -7.275 -9.621 -2.727 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.115 -10.273 -3.742 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.282 -10.023 -2.220 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.682 -12.390 -2.312 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.891 -11.781 -1.200 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.624 -12.106 -2.900 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.743 -11.408 -5.255 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.630 -12.975 -6.063 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.866 -14.759 -3.324 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.260 -14.853 -4.981 1.00 0.00 H new ATOM 667 N TYR A 44 -6.764 -6.080 -3.810 1.00 0.00 N ATOM 668 CA TYR A 44 -7.605 -5.461 -4.873 1.00 0.00 C ATOM 669 C TYR A 44 -9.065 -5.869 -4.668 1.00 0.00 C ATOM 670 O TYR A 44 -9.898 -5.424 -5.440 1.00 0.00 O ATOM 671 CB TYR A 44 -7.129 -5.943 -6.245 1.00 0.00 C ATOM 672 CG TYR A 44 -8.114 -5.505 -7.300 1.00 0.00 C ATOM 673 CD1 TYR A 44 -8.605 -4.193 -7.301 1.00 0.00 C ATOM 674 CD2 TYR A 44 -8.542 -6.410 -8.280 1.00 0.00 C ATOM 675 CE1 TYR A 44 -9.519 -3.787 -8.280 1.00 0.00 C ATOM 676 CE2 TYR A 44 -9.456 -6.004 -9.260 1.00 0.00 C ATOM 677 CZ TYR A 44 -9.945 -4.693 -9.259 1.00 0.00 C ATOM 678 OH TYR A 44 -10.846 -4.292 -10.225 1.00 0.00 O ATOM 679 OXT TYR A 44 -9.327 -6.621 -3.743 1.00 0.00 O ATOM 0 H TYR A 44 -6.165 -5.432 -3.299 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.519 -4.376 -4.819 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.141 -5.536 -6.463 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -7.035 -7.029 -6.248 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.278 -3.494 -6.545 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.166 -7.423 -8.280 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -9.896 -2.775 -8.280 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -9.783 -6.702 -10.016 1.00 0.00 H new ATOM 0 HH TYR A 44 -11.035 -5.042 -10.827 1.00 0.00 H new TER 689 TYR A 44