USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 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+ 151:sc= 0.304 (180deg=0.107) 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= -0.338 X(o=-0.34,f=-0.031) USER MOD Single : A 7 GLN : amide:sc= -2.79 K(o=-2.8,f=-5.7!) USER MOD Single : A 10 ASN : amide:sc= -0.116 K(o=-0.12,f=-2.2!) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0879 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0732 USER MOD Single : A 28 THR OG1 : rot -87:sc= 1.2 USER MOD Single : A 31 SER OG : rot 41:sc= 0.0432 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.1 USER MOD Single : A 37 THR OG1 : rot 87:sc= -0.217 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 11.890 -12.659 6.462 1.00 0.00 N ATOM 2 CA TYR A 1 12.188 -11.728 5.340 1.00 0.00 C ATOM 3 C TYR A 1 10.885 -11.354 4.628 1.00 0.00 C ATOM 4 O TYR A 1 10.147 -12.206 4.176 1.00 0.00 O ATOM 5 CB TYR A 1 13.132 -12.409 4.347 1.00 0.00 C ATOM 6 CG TYR A 1 14.431 -12.749 5.039 1.00 0.00 C ATOM 7 CD1 TYR A 1 15.184 -11.739 5.648 1.00 0.00 C ATOM 8 CD2 TYR A 1 14.882 -14.074 5.069 1.00 0.00 C ATOM 9 CE1 TYR A 1 16.387 -12.053 6.289 1.00 0.00 C ATOM 10 CE2 TYR A 1 16.087 -14.389 5.709 1.00 0.00 C ATOM 11 CZ TYR A 1 16.840 -13.378 6.321 1.00 0.00 C ATOM 12 OH TYR A 1 18.027 -13.687 6.951 1.00 0.00 O ATOM 0 H1 TYR A 1 12.709 -13.279 6.625 1.00 0.00 H new ATOM 0 H2 TYR A 1 11.693 -12.112 7.324 1.00 0.00 H new ATOM 0 H3 TYR A 1 11.060 -13.238 6.222 1.00 0.00 H new ATOM 0 HA TYR A 1 12.661 -10.828 5.732 1.00 0.00 H new ATOM 0 HB2 TYR A 1 12.670 -13.314 3.952 1.00 0.00 H new ATOM 0 HB3 TYR A 1 13.321 -11.751 3.499 1.00 0.00 H new ATOM 0 HD1 TYR A 1 14.836 -10.717 5.623 1.00 0.00 H new ATOM 0 HD2 TYR A 1 14.301 -14.853 4.599 1.00 0.00 H new ATOM 0 HE1 TYR A 1 16.967 -11.273 6.760 1.00 0.00 H new ATOM 0 HE2 TYR A 1 16.436 -15.411 5.731 1.00 0.00 H new ATOM 0 HH TYR A 1 18.193 -14.650 6.882 1.00 0.00 H new ATOM 24 N SER A 2 10.595 -10.084 4.528 1.00 0.00 N ATOM 25 CA SER A 2 9.339 -9.659 3.847 1.00 0.00 C ATOM 26 C SER A 2 9.477 -8.210 3.380 1.00 0.00 C ATOM 27 O SER A 2 9.018 -7.293 4.032 1.00 0.00 O ATOM 28 CB SER A 2 8.168 -9.772 4.821 1.00 0.00 C ATOM 29 OG SER A 2 6.948 -9.596 4.112 1.00 0.00 O ATOM 0 H SER A 2 11.173 -9.324 4.888 1.00 0.00 H new ATOM 0 HA SER A 2 9.158 -10.302 2.986 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.180 -10.746 5.311 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.258 -9.020 5.605 1.00 0.00 H new ATOM 0 HG SER A 2 6.194 -9.670 4.734 1.00 0.00 H new ATOM 35 N ARG A 3 10.105 -7.995 2.256 1.00 0.00 N ATOM 36 CA ARG A 3 10.267 -6.603 1.749 1.00 0.00 C ATOM 37 C ARG A 3 9.134 -6.282 0.772 1.00 0.00 C ATOM 38 O ARG A 3 9.331 -5.611 -0.223 1.00 0.00 O ATOM 39 CB ARG A 3 11.612 -6.476 1.032 1.00 0.00 C ATOM 40 CG ARG A 3 12.502 -5.483 1.782 1.00 0.00 C ATOM 41 CD ARG A 3 13.350 -6.234 2.811 1.00 0.00 C ATOM 42 NE ARG A 3 14.791 -6.091 2.466 1.00 0.00 N ATOM 43 CZ ARG A 3 15.247 -6.582 1.346 1.00 0.00 C ATOM 44 NH1 ARG A 3 15.426 -7.870 1.224 1.00 0.00 N ATOM 45 NH2 ARG A 3 15.522 -5.790 0.347 1.00 0.00 N ATOM 0 H ARG A 3 10.512 -8.722 1.668 1.00 0.00 H new ATOM 0 HA ARG A 3 10.234 -5.904 2.585 1.00 0.00 H new ATOM 0 HB2 ARG A 3 12.100 -7.449 0.979 1.00 0.00 H new ATOM 0 HB3 ARG A 3 11.459 -6.140 0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 3 13.147 -4.954 1.080 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.888 -4.732 2.279 1.00 0.00 H new ATOM 0 HD2 ARG A 3 13.163 -5.839 3.810 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.072 -7.288 2.828 1.00 0.00 H new ATOM 0 HE ARG A 3 15.423 -5.609 3.106 1.00 0.00 H new ATOM 0 HH11 ARG A 3 15.209 -8.491 2.004 1.00 0.00 H new ATOM 0 HH12 ARG A 3 15.782 -8.255 0.349 1.00 0.00 H new ATOM 0 HH21 ARG A 3 15.381 -4.784 0.440 1.00 0.00 H new ATOM 0 HH22 ARG A 3 15.878 -6.176 -0.527 1.00 0.00 H new ATOM 59 N CYS A 4 7.951 -6.757 1.046 1.00 0.00 N ATOM 60 CA CYS A 4 6.808 -6.480 0.132 1.00 0.00 C ATOM 61 C CYS A 4 5.534 -6.275 0.954 1.00 0.00 C ATOM 62 O CYS A 4 4.441 -6.548 0.501 1.00 0.00 O ATOM 63 CB CYS A 4 6.616 -7.665 -0.818 1.00 0.00 C ATOM 64 SG CYS A 4 5.401 -7.229 -2.087 1.00 0.00 S ATOM 0 H CYS A 4 7.726 -7.325 1.863 1.00 0.00 H new ATOM 0 HA CYS A 4 7.016 -5.580 -0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.565 -7.929 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.279 -8.540 -0.262 1.00 0.00 H new ATOM 69 N GLN A 5 5.666 -5.797 2.161 1.00 0.00 N ATOM 70 CA GLN A 5 4.464 -5.573 3.011 1.00 0.00 C ATOM 71 C GLN A 5 3.667 -6.876 3.118 1.00 0.00 C ATOM 72 O GLN A 5 3.923 -7.832 2.413 1.00 0.00 O ATOM 73 CB GLN A 5 3.587 -4.491 2.380 1.00 0.00 C ATOM 74 CG GLN A 5 2.833 -3.738 3.478 1.00 0.00 C ATOM 75 CD GLN A 5 3.086 -2.237 3.333 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.876 -1.670 4.059 1.00 0.00 O ATOM 77 NE2 GLN A 5 2.441 -1.566 2.419 1.00 0.00 N ATOM 0 H GLN A 5 6.556 -5.552 2.595 1.00 0.00 H new ATOM 0 HA GLN A 5 4.776 -5.253 4.005 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.203 -3.798 1.807 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.881 -4.942 1.683 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.765 -3.946 3.409 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.161 -4.080 4.460 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.777 -2.043 1.809 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.601 -0.564 2.314 1.00 0.00 H new ATOM 86 N LEU A 6 2.699 -6.918 3.992 1.00 0.00 N ATOM 87 CA LEU A 6 1.885 -8.158 4.144 1.00 0.00 C ATOM 88 C LEU A 6 0.449 -7.879 3.694 1.00 0.00 C ATOM 89 O LEU A 6 -0.076 -6.802 3.897 1.00 0.00 O ATOM 90 CB LEU A 6 1.884 -8.593 5.611 1.00 0.00 C ATOM 91 CG LEU A 6 2.966 -9.652 5.830 1.00 0.00 C ATOM 92 CD1 LEU A 6 3.237 -9.805 7.327 1.00 0.00 C ATOM 93 CD2 LEU A 6 2.488 -10.989 5.260 1.00 0.00 C ATOM 0 H LEU A 6 2.436 -6.148 4.607 1.00 0.00 H new ATOM 0 HA LEU A 6 2.313 -8.952 3.532 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.066 -7.734 6.256 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.907 -8.994 5.882 1.00 0.00 H new ATOM 0 HG LEU A 6 3.883 -9.346 5.326 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.008 -10.560 7.482 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.575 -8.852 7.735 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.322 -10.112 7.833 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.257 -11.746 5.414 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.572 -11.294 5.766 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.294 -10.881 4.193 1.00 0.00 H new ATOM 105 N GLN A 7 -0.192 -8.839 3.089 1.00 0.00 N ATOM 106 CA GLN A 7 -1.593 -8.629 2.630 1.00 0.00 C ATOM 107 C GLN A 7 -2.410 -8.009 3.766 1.00 0.00 C ATOM 108 O GLN A 7 -2.620 -8.618 4.796 1.00 0.00 O ATOM 109 CB GLN A 7 -2.206 -9.970 2.228 1.00 0.00 C ATOM 110 CG GLN A 7 -3.598 -9.740 1.636 1.00 0.00 C ATOM 111 CD GLN A 7 -4.650 -9.856 2.741 1.00 0.00 C ATOM 112 OE1 GLN A 7 -4.319 -10.071 3.888 1.00 0.00 O ATOM 113 NE2 GLN A 7 -5.912 -9.720 2.439 1.00 0.00 N ATOM 0 H GLN A 7 0.195 -9.762 2.892 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.599 -7.959 1.770 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.568 -10.469 1.499 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.273 -10.626 3.096 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.649 -8.755 1.173 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.797 -10.471 0.852 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.189 -9.539 1.474 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.622 -9.794 3.168 1.00 0.00 H new ATOM 122 N GLY A 8 -2.871 -6.803 3.587 1.00 0.00 N ATOM 123 CA GLY A 8 -3.671 -6.143 4.659 1.00 0.00 C ATOM 124 C GLY A 8 -2.754 -5.260 5.507 1.00 0.00 C ATOM 125 O GLY A 8 -2.736 -5.352 6.719 1.00 0.00 O ATOM 0 H GLY A 8 -2.729 -6.245 2.745 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.466 -5.542 4.217 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.151 -6.895 5.285 1.00 0.00 H new ATOM 129 N PHE A 9 -1.992 -4.407 4.880 1.00 0.00 N ATOM 130 CA PHE A 9 -1.074 -3.521 5.649 1.00 0.00 C ATOM 131 C PHE A 9 -1.372 -2.060 5.306 1.00 0.00 C ATOM 132 O PHE A 9 -2.410 -1.738 4.763 1.00 0.00 O ATOM 133 CB PHE A 9 0.377 -3.842 5.280 1.00 0.00 C ATOM 134 CG PHE A 9 1.104 -4.360 6.496 1.00 0.00 C ATOM 135 CD1 PHE A 9 0.765 -5.605 7.039 1.00 0.00 C ATOM 136 CD2 PHE A 9 2.124 -3.596 7.080 1.00 0.00 C ATOM 137 CE1 PHE A 9 1.443 -6.087 8.166 1.00 0.00 C ATOM 138 CE2 PHE A 9 2.800 -4.077 8.207 1.00 0.00 C ATOM 139 CZ PHE A 9 2.460 -5.322 8.752 1.00 0.00 C ATOM 0 H PHE A 9 -1.965 -4.285 3.868 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.223 -3.685 6.716 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.405 -4.585 4.483 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.873 -2.949 4.900 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.020 -6.194 6.589 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.388 -2.637 6.660 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.182 -7.048 8.583 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.585 -3.488 8.657 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.981 -5.692 9.623 1.00 0.00 H new ATOM 149 N ASN A 10 -0.468 -1.171 5.620 1.00 0.00 N ATOM 150 CA ASN A 10 -0.698 0.270 5.313 1.00 0.00 C ATOM 151 C ASN A 10 0.043 0.641 4.027 1.00 0.00 C ATOM 152 O ASN A 10 1.235 0.443 3.907 1.00 0.00 O ATOM 153 CB ASN A 10 -0.174 1.128 6.468 1.00 0.00 C ATOM 154 CG ASN A 10 -1.165 1.077 7.633 1.00 0.00 C ATOM 155 OD1 ASN A 10 -2.323 0.766 7.448 1.00 0.00 O ATOM 156 ND2 ASN A 10 -0.754 1.376 8.836 1.00 0.00 N ATOM 0 H ASN A 10 0.420 -1.381 6.076 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.765 0.448 5.183 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.802 0.765 6.791 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.038 2.158 6.137 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.406 1.348 9.620 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.219 1.638 8.992 1.00 0.00 H new ATOM 163 N CYS A 11 -0.655 1.178 3.062 1.00 0.00 N ATOM 164 CA CYS A 11 0.011 1.561 1.784 1.00 0.00 C ATOM 165 C CYS A 11 0.102 3.084 1.692 1.00 0.00 C ATOM 166 O CYS A 11 -0.663 3.801 2.305 1.00 0.00 O ATOM 167 CB CYS A 11 -0.802 1.025 0.604 1.00 0.00 C ATOM 168 SG CYS A 11 0.112 1.306 -0.933 1.00 0.00 S ATOM 0 H CYS A 11 -1.656 1.368 3.104 1.00 0.00 H new ATOM 0 HA CYS A 11 1.014 1.136 1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.996 -0.040 0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.771 1.522 0.560 1.00 0.00 H new ATOM 173 N VAL A 12 1.032 3.585 0.927 1.00 0.00 N ATOM 174 CA VAL A 12 1.175 5.063 0.793 1.00 0.00 C ATOM 175 C VAL A 12 0.455 5.531 -0.474 1.00 0.00 C ATOM 176 O VAL A 12 0.762 5.100 -1.567 1.00 0.00 O ATOM 177 CB VAL A 12 2.656 5.427 0.703 1.00 0.00 C ATOM 178 CG1 VAL A 12 2.808 6.950 0.670 1.00 0.00 C ATOM 179 CG2 VAL A 12 3.393 4.870 1.924 1.00 0.00 C ATOM 0 H VAL A 12 1.700 3.034 0.388 1.00 0.00 H new ATOM 0 HA VAL A 12 0.735 5.551 1.663 1.00 0.00 H new ATOM 0 HB VAL A 12 3.079 4.999 -0.206 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.865 7.209 0.606 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.283 7.349 -0.198 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.384 7.378 1.579 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.450 5.129 1.861 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.968 5.298 2.832 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.286 3.786 1.950 1.00 0.00 H new ATOM 189 N VAL A 13 -0.496 6.414 -0.337 1.00 0.00 N ATOM 190 CA VAL A 13 -1.232 6.910 -1.534 1.00 0.00 C ATOM 191 C VAL A 13 -0.633 8.245 -1.984 1.00 0.00 C ATOM 192 O VAL A 13 -0.918 8.732 -3.058 1.00 0.00 O ATOM 193 CB VAL A 13 -2.707 7.108 -1.181 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.298 5.785 -0.691 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.828 8.159 -0.074 1.00 0.00 C ATOM 0 H VAL A 13 -0.795 6.813 0.553 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.146 6.182 -2.340 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.250 7.443 -2.065 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.349 5.927 -0.440 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.211 5.034 -1.477 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.756 5.449 0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.879 8.302 0.179 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.285 7.822 0.809 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.407 9.103 -0.421 1.00 0.00 H new ATOM 205 N ARG A 14 0.196 8.840 -1.169 1.00 0.00 N ATOM 206 CA ARG A 14 0.812 10.143 -1.551 1.00 0.00 C ATOM 207 C ARG A 14 2.332 9.994 -1.596 1.00 0.00 C ATOM 208 O ARG A 14 3.063 10.966 -1.562 1.00 0.00 O ATOM 209 CB ARG A 14 0.431 11.209 -0.521 1.00 0.00 C ATOM 210 CG ARG A 14 0.223 12.551 -1.230 1.00 0.00 C ATOM 211 CD ARG A 14 -1.159 13.104 -0.877 1.00 0.00 C ATOM 212 NE ARG A 14 -2.026 13.081 -2.089 1.00 0.00 N ATOM 213 CZ ARG A 14 -3.035 13.902 -2.185 1.00 0.00 C ATOM 214 NH1 ARG A 14 -3.955 13.916 -1.259 1.00 0.00 N ATOM 215 NH2 ARG A 14 -3.124 14.709 -3.206 1.00 0.00 N ATOM 0 H ARG A 14 0.473 8.480 -0.256 1.00 0.00 H new ATOM 0 HA ARG A 14 0.449 10.443 -2.534 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.480 10.916 0.002 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.215 11.300 0.231 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.997 13.257 -0.929 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.311 12.422 -2.309 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.609 12.508 -0.083 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.070 14.123 -0.500 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.830 12.423 -2.844 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.885 13.285 -0.461 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.744 14.558 -1.334 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.405 14.698 -3.929 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.913 15.351 -3.281 1.00 0.00 H new ATOM 229 N SER A 15 2.821 8.785 -1.675 1.00 0.00 N ATOM 230 CA SER A 15 4.295 8.579 -1.722 1.00 0.00 C ATOM 231 C SER A 15 4.917 9.573 -2.707 1.00 0.00 C ATOM 232 O SER A 15 4.503 9.675 -3.845 1.00 0.00 O ATOM 233 CB SER A 15 4.594 7.152 -2.180 1.00 0.00 C ATOM 234 OG SER A 15 3.405 6.564 -2.691 1.00 0.00 O ATOM 0 H SER A 15 2.262 7.932 -1.709 1.00 0.00 H new ATOM 0 HA SER A 15 4.717 8.738 -0.730 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.369 7.159 -2.947 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.976 6.563 -1.346 1.00 0.00 H new ATOM 0 HG SER A 15 3.594 5.649 -2.987 1.00 0.00 H new ATOM 240 N TYR A 16 5.909 10.305 -2.277 1.00 0.00 N ATOM 241 CA TYR A 16 6.555 11.293 -3.190 1.00 0.00 C ATOM 242 C TYR A 16 7.495 10.562 -4.151 1.00 0.00 C ATOM 243 O TYR A 16 8.598 10.196 -3.798 1.00 0.00 O ATOM 244 CB TYR A 16 7.357 12.300 -2.363 1.00 0.00 C ATOM 245 CG TYR A 16 6.416 13.283 -1.713 1.00 0.00 C ATOM 246 CD1 TYR A 16 5.429 12.831 -0.829 1.00 0.00 C ATOM 247 CD2 TYR A 16 6.529 14.651 -1.992 1.00 0.00 C ATOM 248 CE1 TYR A 16 4.556 13.744 -0.223 1.00 0.00 C ATOM 249 CE2 TYR A 16 5.657 15.563 -1.387 1.00 0.00 C ATOM 250 CZ TYR A 16 4.671 15.111 -0.504 1.00 0.00 C ATOM 251 OH TYR A 16 3.811 16.011 0.093 1.00 0.00 O ATOM 0 H TYR A 16 6.300 10.262 -1.336 1.00 0.00 H new ATOM 0 HA TYR A 16 5.788 11.817 -3.760 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.939 11.780 -1.602 1.00 0.00 H new ATOM 0 HB3 TYR A 16 8.066 12.827 -3.001 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.340 11.776 -0.614 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.289 15.002 -2.674 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.796 13.394 0.460 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.746 16.618 -1.602 1.00 0.00 H new ATOM 0 HH TYR A 16 4.026 16.918 -0.208 1.00 0.00 H new ATOM 261 N GLY A 17 7.069 10.351 -5.367 1.00 0.00 N ATOM 262 CA GLY A 17 7.940 9.647 -6.349 1.00 0.00 C ATOM 263 C GLY A 17 8.039 8.166 -5.980 1.00 0.00 C ATOM 264 O GLY A 17 8.799 7.419 -6.565 1.00 0.00 O ATOM 0 H GLY A 17 6.156 10.636 -5.722 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.533 9.755 -7.354 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.933 10.097 -6.357 1.00 0.00 H new ATOM 268 N LEU A 18 7.276 7.731 -5.015 1.00 0.00 N ATOM 269 CA LEU A 18 7.329 6.299 -4.612 1.00 0.00 C ATOM 270 C LEU A 18 8.663 6.011 -3.918 1.00 0.00 C ATOM 271 O LEU A 18 9.448 5.217 -4.396 1.00 0.00 O ATOM 272 CB LEU A 18 7.199 5.415 -5.858 1.00 0.00 C ATOM 273 CG LEU A 18 6.307 4.215 -5.543 1.00 0.00 C ATOM 274 CD1 LEU A 18 5.099 4.215 -6.480 1.00 0.00 C ATOM 275 CD2 LEU A 18 7.105 2.925 -5.741 1.00 0.00 C ATOM 0 H LEU A 18 6.618 8.306 -4.489 1.00 0.00 H new ATOM 0 HA LEU A 18 6.510 6.084 -3.925 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.775 5.990 -6.682 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.183 5.075 -6.180 1.00 0.00 H new ATOM 0 HG LEU A 18 5.964 4.278 -4.510 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.464 3.359 -6.254 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.531 5.135 -6.341 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.440 4.151 -7.513 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.471 2.067 -5.517 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.447 2.864 -6.774 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.966 2.924 -5.073 1.00 0.00 H new ATOM 287 N PRO A 19 8.875 6.667 -2.806 1.00 0.00 N ATOM 288 CA PRO A 19 10.106 6.508 -2.011 1.00 0.00 C ATOM 289 C PRO A 19 10.043 5.221 -1.184 1.00 0.00 C ATOM 290 O PRO A 19 11.055 4.657 -0.817 1.00 0.00 O ATOM 291 CB PRO A 19 10.108 7.742 -1.104 1.00 0.00 C ATOM 292 CG PRO A 19 8.639 8.223 -1.020 1.00 0.00 C ATOM 293 CD PRO A 19 7.907 7.629 -2.238 1.00 0.00 C ATOM 0 HA PRO A 19 11.006 6.433 -2.621 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.494 7.496 -0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.750 8.523 -1.512 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.176 7.891 -0.091 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.587 9.312 -1.031 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.980 7.136 -1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.642 8.402 -2.960 1.00 0.00 H new ATOM 301 N THR A 20 8.861 4.753 -0.886 1.00 0.00 N ATOM 302 CA THR A 20 8.732 3.505 -0.085 1.00 0.00 C ATOM 303 C THR A 20 8.502 2.318 -1.024 1.00 0.00 C ATOM 304 O THR A 20 8.447 2.472 -2.227 1.00 0.00 O ATOM 305 CB THR A 20 7.547 3.635 0.873 1.00 0.00 C ATOM 306 OG1 THR A 20 7.572 2.561 1.804 1.00 0.00 O ATOM 307 CG2 THR A 20 6.240 3.593 0.079 1.00 0.00 C ATOM 0 H THR A 20 7.979 5.183 -1.164 1.00 0.00 H new ATOM 0 HA THR A 20 9.646 3.344 0.487 1.00 0.00 H new ATOM 0 HB THR A 20 7.615 4.582 1.408 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.814 2.644 2.420 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.396 3.686 0.762 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.221 4.417 -0.635 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.170 2.647 -0.457 1.00 0.00 H new ATOM 315 N ILE A 21 8.363 1.139 -0.484 1.00 0.00 N ATOM 316 CA ILE A 21 8.136 -0.051 -1.349 1.00 0.00 C ATOM 317 C ILE A 21 6.632 -0.199 -1.620 1.00 0.00 C ATOM 318 O ILE A 21 5.825 0.012 -0.738 1.00 0.00 O ATOM 319 CB ILE A 21 8.655 -1.305 -0.640 1.00 0.00 C ATOM 320 CG1 ILE A 21 10.178 -1.222 -0.516 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.276 -2.546 -1.448 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.805 -1.269 -1.911 1.00 0.00 C ATOM 0 H ILE A 21 8.397 0.949 0.518 1.00 0.00 H new ATOM 0 HA ILE A 21 8.667 0.075 -2.293 1.00 0.00 H new ATOM 0 HB ILE A 21 8.210 -1.372 0.353 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.463 -0.301 -0.008 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.550 -2.048 0.090 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.646 -3.437 -0.941 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.191 -2.604 -1.538 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.720 -2.483 -2.442 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.890 -1.210 -1.824 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.530 -2.203 -2.402 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.442 -0.428 -2.502 1.00 0.00 H new ATOM 334 N PRO A 22 6.302 -0.556 -2.836 1.00 0.00 N ATOM 335 CA PRO A 22 4.902 -0.738 -3.256 1.00 0.00 C ATOM 336 C PRO A 22 4.363 -2.084 -2.758 1.00 0.00 C ATOM 337 O PRO A 22 5.115 -2.968 -2.396 1.00 0.00 O ATOM 338 CB PRO A 22 4.977 -0.712 -4.785 1.00 0.00 C ATOM 339 CG PRO A 22 6.435 -1.086 -5.155 1.00 0.00 C ATOM 340 CD PRO A 22 7.291 -0.812 -3.905 1.00 0.00 C ATOM 0 HA PRO A 22 4.233 0.023 -2.855 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.271 -1.419 -5.221 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.719 0.274 -5.170 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.503 -2.133 -5.449 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.784 -0.494 -6.001 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.927 -1.664 -3.663 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.948 0.045 -4.053 1.00 0.00 H new ATOM 348 N CYS A 23 3.069 -2.245 -2.742 1.00 0.00 N ATOM 349 CA CYS A 23 2.481 -3.531 -2.272 1.00 0.00 C ATOM 350 C CYS A 23 2.834 -4.644 -3.260 1.00 0.00 C ATOM 351 O CYS A 23 3.331 -4.390 -4.341 1.00 0.00 O ATOM 352 CB CYS A 23 0.960 -3.394 -2.187 1.00 0.00 C ATOM 353 SG CYS A 23 0.442 -3.410 -0.453 1.00 0.00 S ATOM 0 H CYS A 23 2.392 -1.540 -3.035 1.00 0.00 H new ATOM 0 HA CYS A 23 2.882 -3.775 -1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.642 -2.467 -2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.481 -4.211 -2.727 1.00 0.00 H new ATOM 358 N CYS A 24 2.577 -5.873 -2.905 1.00 0.00 N ATOM 359 CA CYS A 24 2.892 -6.995 -3.831 1.00 0.00 C ATOM 360 C CYS A 24 1.907 -6.969 -5.003 1.00 0.00 C ATOM 361 O CYS A 24 0.961 -6.208 -5.011 1.00 0.00 O ATOM 362 CB CYS A 24 2.764 -8.326 -3.087 1.00 0.00 C ATOM 363 SG CYS A 24 3.746 -8.264 -1.567 1.00 0.00 S ATOM 0 H CYS A 24 2.163 -6.148 -2.014 1.00 0.00 H new ATOM 0 HA CYS A 24 3.911 -6.887 -4.203 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.719 -8.523 -2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.107 -9.144 -3.721 1.00 0.00 H new ATOM 368 N ARG A 25 2.118 -7.796 -5.992 1.00 0.00 N ATOM 369 CA ARG A 25 1.184 -7.809 -7.153 1.00 0.00 C ATOM 370 C ARG A 25 -0.185 -8.314 -6.693 1.00 0.00 C ATOM 371 O ARG A 25 -0.287 -9.142 -5.809 1.00 0.00 O ATOM 372 CB ARG A 25 1.730 -8.730 -8.244 1.00 0.00 C ATOM 373 CG ARG A 25 0.818 -8.661 -9.470 1.00 0.00 C ATOM 374 CD ARG A 25 1.211 -9.755 -10.465 1.00 0.00 C ATOM 375 NE ARG A 25 0.720 -9.386 -11.822 1.00 0.00 N ATOM 376 CZ ARG A 25 1.390 -9.752 -12.881 1.00 0.00 C ATOM 377 NH1 ARG A 25 2.095 -10.850 -12.861 1.00 0.00 N ATOM 378 NH2 ARG A 25 1.357 -9.018 -13.958 1.00 0.00 N ATOM 0 H ARG A 25 2.892 -8.459 -6.046 1.00 0.00 H new ATOM 0 HA ARG A 25 1.087 -6.800 -7.553 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.743 -8.432 -8.513 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.786 -9.754 -7.876 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.222 -8.786 -9.169 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.898 -7.681 -9.941 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.294 -9.878 -10.479 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.785 -10.711 -10.159 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.140 -8.847 -11.924 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.123 -11.423 -12.018 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.618 -11.135 -13.689 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.808 -8.158 -13.973 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.880 -9.303 -14.786 1.00 0.00 H new ATOM 392 N GLY A 26 -1.239 -7.819 -7.281 1.00 0.00 N ATOM 393 CA GLY A 26 -2.598 -8.270 -6.874 1.00 0.00 C ATOM 394 C GLY A 26 -3.070 -7.434 -5.682 1.00 0.00 C ATOM 395 O GLY A 26 -4.227 -7.459 -5.313 1.00 0.00 O ATOM 0 H GLY A 26 -1.217 -7.122 -8.025 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.294 -8.164 -7.706 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.579 -9.327 -6.607 1.00 0.00 H new ATOM 399 N LEU A 27 -2.182 -6.692 -5.080 1.00 0.00 N ATOM 400 CA LEU A 27 -2.576 -5.854 -3.913 1.00 0.00 C ATOM 401 C LEU A 27 -3.114 -4.512 -4.413 1.00 0.00 C ATOM 402 O LEU A 27 -2.905 -4.133 -5.548 1.00 0.00 O ATOM 403 CB LEU A 27 -1.358 -5.615 -3.019 1.00 0.00 C ATOM 404 CG LEU A 27 -1.190 -6.791 -2.058 1.00 0.00 C ATOM 405 CD1 LEU A 27 -2.353 -6.807 -1.062 1.00 0.00 C ATOM 406 CD2 LEU A 27 -1.181 -8.101 -2.850 1.00 0.00 C ATOM 0 H LEU A 27 -1.199 -6.630 -5.346 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.348 -6.367 -3.340 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.463 -5.501 -3.630 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.482 -4.689 -2.458 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.249 -6.686 -1.518 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.233 -7.646 -0.376 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.361 -5.875 -0.497 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.294 -6.912 -1.603 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.061 -8.940 -2.164 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.122 -8.206 -3.391 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.354 -8.091 -3.560 1.00 0.00 H new ATOM 418 N THR A 28 -3.803 -3.787 -3.574 1.00 0.00 N ATOM 419 CA THR A 28 -4.349 -2.470 -4.007 1.00 0.00 C ATOM 420 C THR A 28 -4.269 -1.476 -2.848 1.00 0.00 C ATOM 421 O THR A 28 -4.537 -1.808 -1.712 1.00 0.00 O ATOM 422 CB THR A 28 -5.809 -2.639 -4.434 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.154 -4.017 -4.402 1.00 0.00 O ATOM 424 CG2 THR A 28 -5.992 -2.098 -5.853 1.00 0.00 C ATOM 0 H THR A 28 -4.011 -4.049 -2.610 1.00 0.00 H new ATOM 0 HA THR A 28 -3.765 -2.094 -4.847 1.00 0.00 H new ATOM 0 HB THR A 28 -6.454 -2.087 -3.751 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.918 -4.433 -5.257 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.032 -2.218 -6.157 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.727 -1.041 -5.876 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.348 -2.649 -6.538 1.00 0.00 H new ATOM 432 N CYS A 29 -3.908 -0.254 -3.130 1.00 0.00 N ATOM 433 CA CYS A 29 -3.810 0.763 -2.048 1.00 0.00 C ATOM 434 C CYS A 29 -5.063 1.639 -2.059 1.00 0.00 C ATOM 435 O CYS A 29 -5.256 2.453 -2.941 1.00 0.00 O ATOM 436 CB CYS A 29 -2.575 1.636 -2.279 1.00 0.00 C ATOM 437 SG CYS A 29 -1.105 0.585 -2.374 1.00 0.00 S ATOM 0 H CYS A 29 -3.677 0.083 -4.064 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.725 0.262 -1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.687 2.207 -3.200 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.469 2.357 -1.468 1.00 0.00 H new ATOM 442 N ARG A 30 -5.921 1.478 -1.089 1.00 0.00 N ATOM 443 CA ARG A 30 -7.161 2.302 -1.047 1.00 0.00 C ATOM 444 C ARG A 30 -7.053 3.331 0.081 1.00 0.00 C ATOM 445 O ARG A 30 -6.856 2.988 1.230 1.00 0.00 O ATOM 446 CB ARG A 30 -8.368 1.396 -0.793 1.00 0.00 C ATOM 447 CG ARG A 30 -9.493 1.756 -1.765 1.00 0.00 C ATOM 448 CD ARG A 30 -10.695 0.846 -1.512 1.00 0.00 C ATOM 449 NE ARG A 30 -11.799 1.209 -2.446 1.00 0.00 N ATOM 450 CZ ARG A 30 -12.107 0.413 -3.433 1.00 0.00 C ATOM 451 NH1 ARG A 30 -12.750 -0.700 -3.197 1.00 0.00 N ATOM 452 NH2 ARG A 30 -11.776 0.730 -4.656 1.00 0.00 N ATOM 0 H ARG A 30 -5.816 0.811 -0.324 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.286 2.817 -2.000 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.084 0.351 -0.920 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.711 1.510 0.235 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.780 2.800 -1.636 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.149 1.645 -2.793 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.412 -0.197 -1.655 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.030 0.947 -0.480 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.314 2.080 -2.313 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.011 -0.946 -2.242 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.991 -1.323 -3.968 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.277 1.600 -4.840 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.017 0.107 -5.427 1.00 0.00 H new ATOM 466 N SER A 31 -7.178 4.590 -0.236 1.00 0.00 N ATOM 467 CA SER A 31 -7.082 5.636 0.818 1.00 0.00 C ATOM 468 C SER A 31 -8.391 5.682 1.611 1.00 0.00 C ATOM 469 O SER A 31 -9.468 5.701 1.049 1.00 0.00 O ATOM 470 CB SER A 31 -6.835 6.998 0.166 1.00 0.00 C ATOM 471 OG SER A 31 -7.634 7.109 -1.005 1.00 0.00 O ATOM 0 H SER A 31 -7.343 4.939 -1.180 1.00 0.00 H new ATOM 0 HA SER A 31 -6.257 5.399 1.489 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.079 7.798 0.864 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.780 7.107 -0.087 1.00 0.00 H new ATOM 0 HG SER A 31 -8.522 6.732 -0.832 1.00 0.00 H new ATOM 477 N TYR A 32 -8.306 5.698 2.913 1.00 0.00 N ATOM 478 CA TYR A 32 -9.545 5.741 3.739 1.00 0.00 C ATOM 479 C TYR A 32 -10.518 6.764 3.144 1.00 0.00 C ATOM 480 O TYR A 32 -11.578 6.417 2.660 1.00 0.00 O ATOM 481 CB TYR A 32 -9.188 6.145 5.171 1.00 0.00 C ATOM 482 CG TYR A 32 -8.233 5.128 5.752 1.00 0.00 C ATOM 483 CD1 TYR A 32 -8.420 3.765 5.492 1.00 0.00 C ATOM 484 CD2 TYR A 32 -7.163 5.549 6.550 1.00 0.00 C ATOM 485 CE1 TYR A 32 -7.536 2.823 6.031 1.00 0.00 C ATOM 486 CE2 TYR A 32 -6.277 4.606 7.089 1.00 0.00 C ATOM 487 CZ TYR A 32 -6.464 3.242 6.829 1.00 0.00 C ATOM 488 OH TYR A 32 -5.593 2.313 7.358 1.00 0.00 O ATOM 0 H TYR A 32 -7.433 5.683 3.440 1.00 0.00 H new ATOM 0 HA TYR A 32 -10.014 4.757 3.747 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -8.732 7.135 5.179 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.090 6.204 5.780 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.246 3.441 4.876 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.020 6.601 6.750 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.681 1.772 5.831 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.451 4.931 7.704 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.906 2.772 7.886 1.00 0.00 H new ATOM 498 N PHE A 33 -10.165 8.021 3.169 1.00 0.00 N ATOM 499 CA PHE A 33 -11.069 9.061 2.601 1.00 0.00 C ATOM 500 C PHE A 33 -10.640 10.446 3.100 1.00 0.00 C ATOM 501 O PHE A 33 -10.411 11.340 2.309 1.00 0.00 O ATOM 502 CB PHE A 33 -12.512 8.783 3.030 1.00 0.00 C ATOM 503 CG PHE A 33 -13.333 8.406 1.821 1.00 0.00 C ATOM 504 CD1 PHE A 33 -13.156 9.088 0.612 1.00 0.00 C ATOM 505 CD2 PHE A 33 -14.271 7.372 1.910 1.00 0.00 C ATOM 506 CE1 PHE A 33 -13.920 8.737 -0.509 1.00 0.00 C ATOM 507 CE2 PHE A 33 -15.033 7.018 0.789 1.00 0.00 C ATOM 508 CZ PHE A 33 -14.858 7.702 -0.420 1.00 0.00 C ATOM 0 H PHE A 33 -9.290 8.372 3.558 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.007 9.035 1.513 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -12.536 7.978 3.764 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -12.936 9.665 3.510 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.430 9.885 0.543 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -14.408 6.846 2.843 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -13.785 9.265 -1.441 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -15.755 6.218 0.857 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.447 7.431 -1.284 1.00 0.00 H new ATOM 518 N PRO A 34 -10.542 10.582 4.400 1.00 0.00 N ATOM 519 CA PRO A 34 -10.138 11.850 5.032 1.00 0.00 C ATOM 520 C PRO A 34 -8.623 12.036 4.933 1.00 0.00 C ATOM 521 O PRO A 34 -7.857 11.290 5.510 1.00 0.00 O ATOM 522 CB PRO A 34 -10.576 11.678 6.489 1.00 0.00 C ATOM 523 CG PRO A 34 -10.675 10.155 6.739 1.00 0.00 C ATOM 524 CD PRO A 34 -10.820 9.491 5.356 1.00 0.00 C ATOM 0 HA PRO A 34 -10.581 12.727 4.560 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.857 12.137 7.167 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.536 12.164 6.666 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.787 9.788 7.254 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -11.530 9.921 7.373 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.118 8.666 5.234 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.820 9.082 5.214 1.00 0.00 H new ATOM 532 N GLY A 35 -8.183 13.028 4.207 1.00 0.00 N ATOM 533 CA GLY A 35 -6.716 13.261 4.073 1.00 0.00 C ATOM 534 C GLY A 35 -6.064 12.048 3.409 1.00 0.00 C ATOM 535 O GLY A 35 -5.210 11.401 3.978 1.00 0.00 O ATOM 0 H GLY A 35 -8.775 13.687 3.701 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.532 14.156 3.479 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.274 13.433 5.054 1.00 0.00 H new ATOM 539 N SER A 36 -6.462 11.731 2.208 1.00 0.00 N ATOM 540 CA SER A 36 -5.866 10.560 1.506 1.00 0.00 C ATOM 541 C SER A 36 -4.346 10.582 1.675 1.00 0.00 C ATOM 542 O SER A 36 -3.663 11.425 1.128 1.00 0.00 O ATOM 543 CB SER A 36 -6.214 10.625 0.019 1.00 0.00 C ATOM 544 OG SER A 36 -6.693 11.927 -0.295 1.00 0.00 O ATOM 0 H SER A 36 -7.176 12.234 1.681 1.00 0.00 H new ATOM 0 HA SER A 36 -6.265 9.640 1.933 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.335 10.394 -0.582 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.971 9.879 -0.222 1.00 0.00 H new ATOM 0 HG SER A 36 -6.915 11.973 -1.248 1.00 0.00 H new ATOM 550 N THR A 37 -3.807 9.659 2.426 1.00 0.00 N ATOM 551 CA THR A 37 -2.329 9.631 2.627 1.00 0.00 C ATOM 552 C THR A 37 -1.910 8.263 3.171 1.00 0.00 C ATOM 553 O THR A 37 -0.875 7.736 2.819 1.00 0.00 O ATOM 554 CB THR A 37 -1.927 10.721 3.624 1.00 0.00 C ATOM 555 OG1 THR A 37 -2.760 11.857 3.442 1.00 0.00 O ATOM 556 CG2 THR A 37 -0.465 11.110 3.394 1.00 0.00 C ATOM 0 H THR A 37 -4.325 8.924 2.908 1.00 0.00 H new ATOM 0 HA THR A 37 -1.832 9.809 1.673 1.00 0.00 H new ATOM 0 HB THR A 37 -2.043 10.347 4.641 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.571 11.758 3.983 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.179 11.886 4.104 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.171 10.236 3.536 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.344 11.485 2.378 1.00 0.00 H new ATOM 564 N TYR A 38 -2.707 7.688 4.026 1.00 0.00 N ATOM 565 CA TYR A 38 -2.356 6.356 4.595 1.00 0.00 C ATOM 566 C TYR A 38 -3.584 5.443 4.557 1.00 0.00 C ATOM 567 O TYR A 38 -4.500 5.588 5.341 1.00 0.00 O ATOM 568 CB TYR A 38 -1.897 6.524 6.045 1.00 0.00 C ATOM 569 CG TYR A 38 -0.395 6.367 6.121 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.206 5.179 5.693 1.00 0.00 C ATOM 571 CD2 TYR A 38 0.391 7.412 6.619 1.00 0.00 C ATOM 572 CE1 TYR A 38 1.597 5.035 5.763 1.00 0.00 C ATOM 573 CE2 TYR A 38 1.781 7.267 6.691 1.00 0.00 C ATOM 574 CZ TYR A 38 2.385 6.078 6.262 1.00 0.00 C ATOM 575 OH TYR A 38 3.755 5.937 6.332 1.00 0.00 O ATOM 0 H TYR A 38 -3.588 8.082 4.357 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.553 5.913 4.006 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.190 7.505 6.419 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.383 5.783 6.680 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.402 4.373 5.309 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.075 8.329 6.947 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.062 4.118 5.432 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.388 8.072 7.077 1.00 0.00 H new ATOM 0 HH TYR A 38 4.150 6.755 6.701 1.00 0.00 H new ATOM 585 N GLY A 39 -3.610 4.505 3.651 1.00 0.00 N ATOM 586 CA GLY A 39 -4.779 3.586 3.568 1.00 0.00 C ATOM 587 C GLY A 39 -4.326 2.156 3.864 1.00 0.00 C ATOM 588 O GLY A 39 -3.283 1.934 4.445 1.00 0.00 O ATOM 0 H GLY A 39 -2.874 4.336 2.966 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.546 3.891 4.280 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.227 3.639 2.576 1.00 0.00 H new ATOM 592 N ARG A 40 -5.103 1.182 3.473 1.00 0.00 N ATOM 593 CA ARG A 40 -4.713 -0.231 3.736 1.00 0.00 C ATOM 594 C ARG A 40 -4.416 -0.933 2.410 1.00 0.00 C ATOM 595 O ARG A 40 -4.631 -0.386 1.345 1.00 0.00 O ATOM 596 CB ARG A 40 -5.860 -0.951 4.449 1.00 0.00 C ATOM 597 CG ARG A 40 -5.397 -1.396 5.840 1.00 0.00 C ATOM 598 CD ARG A 40 -5.841 -2.836 6.086 1.00 0.00 C ATOM 599 NE ARG A 40 -6.908 -2.856 7.124 1.00 0.00 N ATOM 600 CZ ARG A 40 -7.378 -3.993 7.555 1.00 0.00 C ATOM 601 NH1 ARG A 40 -8.266 -4.642 6.853 1.00 0.00 N ATOM 602 NH2 ARG A 40 -6.960 -4.483 8.692 1.00 0.00 N ATOM 0 H ARG A 40 -5.990 1.304 2.984 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.823 -0.252 4.365 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.722 -0.289 4.535 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.179 -1.815 3.866 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.312 -1.320 5.916 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.816 -0.739 6.602 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.211 -3.277 5.160 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.993 -3.439 6.410 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.272 -1.980 7.498 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.593 -4.260 5.966 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.633 -5.532 7.191 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.266 -3.976 9.242 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.327 -5.373 9.030 1.00 0.00 H new ATOM 616 N CYS A 41 -3.923 -2.140 2.463 1.00 0.00 N ATOM 617 CA CYS A 41 -3.615 -2.872 1.202 1.00 0.00 C ATOM 618 C CYS A 41 -4.410 -4.179 1.163 1.00 0.00 C ATOM 619 O CYS A 41 -4.275 -5.025 2.024 1.00 0.00 O ATOM 620 CB CYS A 41 -2.118 -3.185 1.146 1.00 0.00 C ATOM 621 SG CYS A 41 -1.488 -2.816 -0.511 1.00 0.00 S ATOM 0 H CYS A 41 -3.721 -2.650 3.323 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.890 -2.254 0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.584 -2.594 1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.945 -4.234 1.388 1.00 0.00 H new ATOM 626 N GLN A 42 -5.239 -4.348 0.169 1.00 0.00 N ATOM 627 CA GLN A 42 -6.044 -5.598 0.072 1.00 0.00 C ATOM 628 C GLN A 42 -5.610 -6.392 -1.161 1.00 0.00 C ATOM 629 O GLN A 42 -4.879 -5.903 -1.999 1.00 0.00 O ATOM 630 CB GLN A 42 -7.527 -5.239 -0.053 1.00 0.00 C ATOM 631 CG GLN A 42 -8.101 -4.949 1.336 1.00 0.00 C ATOM 632 CD GLN A 42 -9.107 -6.040 1.711 1.00 0.00 C ATOM 633 OE1 GLN A 42 -8.835 -7.213 1.549 1.00 0.00 O ATOM 634 NE2 GLN A 42 -10.262 -5.701 2.211 1.00 0.00 N ATOM 0 H GLN A 42 -5.393 -3.674 -0.580 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.887 -6.201 0.967 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.648 -4.368 -0.697 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -8.073 -6.059 -0.520 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.298 -4.911 2.072 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -8.587 -3.973 1.344 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -10.490 -4.716 2.347 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.938 -6.421 2.467 1.00 0.00 H new ATOM 643 N ARG A 43 -6.053 -7.612 -1.279 1.00 0.00 N ATOM 644 CA ARG A 43 -5.667 -8.437 -2.458 1.00 0.00 C ATOM 645 C ARG A 43 -6.684 -8.231 -3.582 1.00 0.00 C ATOM 646 O ARG A 43 -7.264 -9.168 -4.090 1.00 0.00 O ATOM 647 CB ARG A 43 -5.642 -9.916 -2.063 1.00 0.00 C ATOM 648 CG ARG A 43 -4.411 -10.590 -2.673 1.00 0.00 C ATOM 649 CD ARG A 43 -4.419 -10.386 -4.189 1.00 0.00 C ATOM 650 NE ARG A 43 -4.126 -11.683 -4.865 1.00 0.00 N ATOM 651 CZ ARG A 43 -3.074 -11.799 -5.628 1.00 0.00 C ATOM 652 NH1 ARG A 43 -1.887 -11.894 -5.093 1.00 0.00 N ATOM 653 NH2 ARG A 43 -3.208 -11.816 -6.926 1.00 0.00 N ATOM 0 H ARG A 43 -6.667 -8.075 -0.609 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.678 -8.134 -2.801 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.621 -10.012 -0.977 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.549 -10.411 -2.410 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.502 -10.169 -2.243 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.412 -11.654 -2.438 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.389 -10.006 -4.511 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.675 -9.640 -4.471 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.749 -12.480 -4.731 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.782 -11.878 -4.079 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.065 -11.985 -5.689 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.135 -11.739 -7.344 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.386 -11.907 -7.522 1.00 0.00 H new ATOM 667 N TYR A 44 -6.906 -7.004 -3.974 1.00 0.00 N ATOM 668 CA TYR A 44 -7.887 -6.737 -5.064 1.00 0.00 C ATOM 669 C TYR A 44 -7.142 -6.297 -6.326 1.00 0.00 C ATOM 670 O TYR A 44 -6.003 -5.881 -6.203 1.00 0.00 O ATOM 671 CB TYR A 44 -8.847 -5.630 -4.626 1.00 0.00 C ATOM 672 CG TYR A 44 -10.118 -6.247 -4.091 1.00 0.00 C ATOM 673 CD1 TYR A 44 -10.844 -7.150 -4.877 1.00 0.00 C ATOM 674 CD2 TYR A 44 -10.571 -5.916 -2.807 1.00 0.00 C ATOM 675 CE1 TYR A 44 -12.022 -7.722 -4.382 1.00 0.00 C ATOM 676 CE2 TYR A 44 -11.748 -6.488 -2.311 1.00 0.00 C ATOM 677 CZ TYR A 44 -12.473 -7.390 -3.097 1.00 0.00 C ATOM 678 OH TYR A 44 -13.634 -7.954 -2.607 1.00 0.00 O ATOM 679 OXT TYR A 44 -7.724 -6.386 -7.394 1.00 0.00 O ATOM 0 H TYR A 44 -6.451 -6.177 -3.587 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.452 -7.645 -5.275 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -8.380 -5.011 -3.860 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -9.074 -4.977 -5.468 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -10.495 -7.406 -5.866 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -10.012 -5.219 -2.200 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -12.582 -8.418 -4.989 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -12.097 -6.233 -1.321 1.00 0.00 H new ATOM 0 HH TYR A 44 -13.804 -7.619 -1.702 1.00 0.00 H new TER 689 TYR A 44