USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 356 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 16 ASN : amide:sc= -3.09 K(o=-3.1,f=-0.83) USER MOD Set 1.2: A 17 MET CE :methyl -162:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -145:sc= 0.01 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -37:sc= 1.25 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 4 SER OG : rot -10:sc= -2.88! USER MOD Single : A 7 ASN : amide:sc= -2.15 K(o=-2.1,f=-8.2!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 12 SER OG : rot -25:sc= 1.37 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -152:sc= -0.238 (180deg=-1.45) USER MOD Single : A 18 THR OG1 : rot 66:sc= 0.139 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0623 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.224 K(o=-0.22,f=-2.1!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -39.444 4.279 0.467 1.00 1.00 N ATOM 2 CA GLY A 1 -39.406 2.891 1.011 1.00 1.00 C ATOM 3 C GLY A 1 -39.290 1.898 -0.141 1.00 1.00 C ATOM 4 O GLY A 1 -38.527 2.115 -1.082 1.00 1.00 O ATOM 0 H1 GLY A 1 -38.950 4.921 1.119 1.00 1.00 H new ATOM 0 H2 GLY A 1 -38.976 4.301 -0.462 1.00 1.00 H new ATOM 0 H3 GLY A 1 -40.433 4.584 0.364 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -38.561 2.778 1.690 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -40.308 2.690 1.589 1.00 1.00 H new ATOM 10 N THR A 2 -40.059 0.814 -0.063 1.00 1.00 N ATOM 11 CA THR A 2 -40.046 -0.212 -1.108 1.00 1.00 C ATOM 12 C THR A 2 -38.644 -0.792 -1.294 1.00 1.00 C ATOM 13 O THR A 2 -37.658 -0.055 -1.299 1.00 1.00 O ATOM 14 CB THR A 2 -40.517 0.384 -2.445 1.00 1.00 C ATOM 15 OG1 THR A 2 -39.396 0.916 -3.138 1.00 1.00 O ATOM 16 CG2 THR A 2 -41.543 1.500 -2.203 1.00 1.00 C ATOM 0 H THR A 2 -40.697 0.622 0.709 1.00 1.00 H new ATOM 0 HA THR A 2 -40.722 -1.008 -0.796 1.00 1.00 H new ATOM 0 HB THR A 2 -40.986 -0.401 -3.038 1.00 1.00 H new ATOM 0 HG1 THR A 2 -38.778 1.323 -2.496 1.00 1.00 H new ATOM 0 HG21 THR A 2 -41.866 1.911 -3.159 1.00 1.00 H new ATOM 0 HG22 THR A 2 -42.405 1.094 -1.673 1.00 1.00 H new ATOM 0 HG23 THR A 2 -41.088 2.289 -1.604 1.00 1.00 H new ATOM 24 N ASN A 3 -38.554 -2.114 -1.477 1.00 1.00 N ATOM 25 CA ASN A 3 -37.256 -2.752 -1.692 1.00 1.00 C ATOM 26 C ASN A 3 -36.988 -2.812 -3.192 1.00 1.00 C ATOM 27 O ASN A 3 -37.423 -1.927 -3.929 1.00 1.00 O ATOM 28 CB ASN A 3 -37.241 -4.154 -1.065 1.00 1.00 C ATOM 29 CG ASN A 3 -37.919 -4.109 0.307 1.00 1.00 C ATOM 30 OD1 ASN A 3 -39.135 -4.285 0.397 1.00 1.00 O ATOM 31 ND2 ASN A 3 -37.213 -3.888 1.391 1.00 1.00 N ATOM 0 H ASN A 3 -39.351 -2.751 -1.480 1.00 1.00 H new ATOM 0 HA ASN A 3 -36.468 -2.173 -1.211 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -37.758 -4.860 -1.715 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -36.215 -4.507 -0.964 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -37.671 -3.863 2.302 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -36.206 -3.742 1.323 1.00 1.00 H new ATOM 38 N SER A 4 -36.264 -3.826 -3.655 1.00 1.00 N ATOM 39 CA SER A 4 -35.962 -3.916 -5.081 1.00 1.00 C ATOM 40 C SER A 4 -35.189 -2.672 -5.497 1.00 1.00 C ATOM 41 O SER A 4 -35.712 -1.785 -6.170 1.00 1.00 O ATOM 42 CB SER A 4 -37.259 -4.040 -5.891 1.00 1.00 C ATOM 43 OG SER A 4 -37.832 -2.753 -6.087 1.00 1.00 O ATOM 0 H SER A 4 -35.884 -4.579 -3.082 1.00 1.00 H new ATOM 0 HA SER A 4 -35.357 -4.802 -5.276 1.00 1.00 H new ATOM 0 HB2 SER A 4 -37.053 -4.507 -6.854 1.00 1.00 H new ATOM 0 HB3 SER A 4 -37.964 -4.686 -5.368 1.00 1.00 H new ATOM 0 HG SER A 4 -37.364 -2.098 -5.528 1.00 1.00 H new ATOM 49 N ARG A 5 -33.941 -2.603 -5.050 1.00 1.00 N ATOM 50 CA ARG A 5 -33.095 -1.448 -5.333 1.00 1.00 C ATOM 51 C ARG A 5 -33.031 -1.160 -6.840 1.00 1.00 C ATOM 52 O ARG A 5 -33.228 -0.020 -7.248 1.00 1.00 O ATOM 53 CB ARG A 5 -31.681 -1.695 -4.792 1.00 1.00 C ATOM 54 CG ARG A 5 -31.724 -1.816 -3.263 1.00 1.00 C ATOM 55 CD ARG A 5 -30.312 -2.061 -2.731 1.00 1.00 C ATOM 56 NE ARG A 5 -30.355 -2.354 -1.303 1.00 1.00 N ATOM 57 CZ ARG A 5 -30.387 -1.380 -0.399 1.00 1.00 C ATOM 58 NH1 ARG A 5 -30.413 -1.670 0.873 1.00 1.00 N ATOM 59 NH2 ARG A 5 -30.396 -0.133 -0.785 1.00 1.00 N ATOM 0 H ARG A 5 -33.493 -3.330 -4.492 1.00 1.00 H new ATOM 0 HA ARG A 5 -33.531 -0.579 -4.839 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -31.269 -2.606 -5.227 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -31.022 -0.877 -5.083 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -32.135 -0.906 -2.827 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -32.381 -2.635 -2.971 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -29.853 -2.892 -3.266 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -29.691 -1.184 -2.911 1.00 1.00 H new ATOM 0 HE ARG A 5 -30.361 -3.325 -0.992 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -30.409 -2.645 1.174 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -30.438 -0.922 1.566 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -30.379 0.093 -1.779 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -30.421 0.615 -0.092 1.00 1.00 H new ATOM 73 N ARG A 6 -32.783 -2.205 -7.648 1.00 1.00 N ATOM 74 CA ARG A 6 -32.710 -2.095 -9.120 1.00 1.00 C ATOM 75 C ARG A 6 -31.911 -0.873 -9.600 1.00 1.00 C ATOM 76 O ARG A 6 -32.051 0.233 -9.088 1.00 1.00 O ATOM 77 CB ARG A 6 -34.121 -2.086 -9.743 1.00 1.00 C ATOM 78 CG ARG A 6 -34.912 -0.844 -9.317 1.00 1.00 C ATOM 79 CD ARG A 6 -36.223 -0.794 -10.099 1.00 1.00 C ATOM 80 NE ARG A 6 -37.090 -1.897 -9.694 1.00 1.00 N ATOM 81 CZ ARG A 6 -37.927 -1.781 -8.664 1.00 1.00 C ATOM 82 NH1 ARG A 6 -38.677 -2.792 -8.319 1.00 1.00 N ATOM 83 NH2 ARG A 6 -37.998 -0.658 -8.001 1.00 1.00 N ATOM 0 H ARG A 6 -32.627 -3.152 -7.301 1.00 1.00 H new ATOM 0 HA ARG A 6 -32.170 -2.978 -9.460 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -34.041 -2.113 -10.830 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -34.660 -2.984 -9.441 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -35.114 -0.876 -8.246 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -34.328 0.057 -9.505 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -36.725 0.157 -9.922 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -36.020 -0.854 -11.168 1.00 1.00 H new ATOM 0 HE ARG A 6 -37.054 -2.776 -10.211 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -38.622 -3.669 -8.838 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -39.319 -2.706 -7.531 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -37.412 0.132 -8.272 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -38.639 -0.571 -7.213 1.00 1.00 H new ATOM 97 N ASN A 7 -31.063 -1.081 -10.606 1.00 1.00 N ATOM 98 CA ASN A 7 -30.264 0.018 -11.136 1.00 1.00 C ATOM 99 C ASN A 7 -29.461 0.659 -10.015 1.00 1.00 C ATOM 100 O ASN A 7 -29.491 1.876 -9.834 1.00 1.00 O ATOM 101 CB ASN A 7 -31.176 1.069 -11.776 1.00 1.00 C ATOM 102 CG ASN A 7 -30.339 2.050 -12.602 1.00 1.00 C ATOM 103 OD1 ASN A 7 -29.221 1.720 -12.997 1.00 1.00 O ATOM 104 ND2 ASN A 7 -30.807 3.240 -12.899 1.00 1.00 N ATOM 0 H ASN A 7 -30.914 -1.981 -11.061 1.00 1.00 H new ATOM 0 HA ASN A 7 -29.583 -0.374 -11.892 1.00 1.00 H new ATOM 0 HB2 ASN A 7 -31.916 0.583 -12.412 1.00 1.00 H new ATOM 0 HB3 ASN A 7 -31.725 1.607 -11.003 1.00 1.00 H new ATOM 0 HD21 ASN A 7 -30.245 3.885 -13.454 1.00 1.00 H new ATOM 0 HD22 ASN A 7 -31.733 3.519 -12.575 1.00 1.00 H new ATOM 111 N ARG A 8 -28.759 -0.181 -9.253 1.00 1.00 N ATOM 112 CA ARG A 8 -27.949 0.288 -8.116 1.00 1.00 C ATOM 113 C ARG A 8 -27.356 1.671 -8.395 1.00 1.00 C ATOM 114 O ARG A 8 -27.669 2.635 -7.700 1.00 1.00 O ATOM 115 CB ARG A 8 -26.804 -0.704 -7.813 1.00 1.00 C ATOM 116 CG ARG A 8 -26.315 -0.530 -6.361 1.00 1.00 C ATOM 117 CD ARG A 8 -27.274 -1.223 -5.380 1.00 1.00 C ATOM 118 NE ARG A 8 -26.602 -1.471 -4.107 1.00 1.00 N ATOM 119 CZ ARG A 8 -26.533 -0.534 -3.168 1.00 1.00 C ATOM 120 NH1 ARG A 8 -25.964 -0.799 -2.023 1.00 1.00 N ATOM 121 NH2 ARG A 8 -27.029 0.651 -3.391 1.00 1.00 N ATOM 0 H ARG A 8 -28.732 -1.190 -9.398 1.00 1.00 H new ATOM 0 HA ARG A 8 -28.609 0.353 -7.251 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -27.149 -1.726 -7.968 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -25.978 -0.538 -8.504 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -25.314 -0.949 -6.256 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -26.244 0.531 -6.120 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -28.154 -0.600 -5.220 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -27.623 -2.164 -5.805 1.00 1.00 H new ATOM 0 HE ARG A 8 -26.177 -2.382 -3.936 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -25.573 -1.725 -1.850 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -25.911 -0.080 -1.302 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -27.470 0.859 -4.287 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -26.976 1.370 -2.670 1.00 1.00 H new ATOM 135 N LEU A 9 -26.511 1.760 -9.419 1.00 1.00 N ATOM 136 CA LEU A 9 -25.895 3.034 -9.776 1.00 1.00 C ATOM 137 C LEU A 9 -25.270 2.949 -11.174 1.00 1.00 C ATOM 138 O LEU A 9 -24.335 3.679 -11.473 1.00 1.00 O ATOM 139 CB LEU A 9 -24.819 3.398 -8.721 1.00 1.00 C ATOM 140 CG LEU A 9 -24.781 4.916 -8.426 1.00 1.00 C ATOM 141 CD1 LEU A 9 -24.529 5.715 -9.712 1.00 1.00 C ATOM 142 CD2 LEU A 9 -26.095 5.382 -7.770 1.00 1.00 C ATOM 0 H LEU A 9 -26.240 0.974 -10.010 1.00 1.00 H new ATOM 0 HA LEU A 9 -26.658 3.813 -9.791 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -25.020 2.855 -7.797 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -23.841 3.074 -9.075 1.00 1.00 H new ATOM 0 HG LEU A 9 -23.960 5.098 -7.732 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -24.506 6.780 -9.480 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -23.574 5.417 -10.144 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -25.328 5.516 -10.426 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -26.043 6.453 -7.573 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -26.929 5.177 -8.441 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -26.243 4.847 -6.832 1.00 1.00 H new ATOM 154 N LEU A 10 -25.796 2.034 -12.002 1.00 1.00 N ATOM 155 CA LEU A 10 -25.298 1.814 -13.377 1.00 1.00 C ATOM 156 C LEU A 10 -23.833 2.213 -13.542 1.00 1.00 C ATOM 157 O LEU A 10 -23.486 3.391 -13.533 1.00 1.00 O ATOM 158 CB LEU A 10 -26.145 2.576 -14.412 1.00 1.00 C ATOM 159 CG LEU A 10 -26.375 4.047 -13.982 1.00 1.00 C ATOM 160 CD1 LEU A 10 -26.431 4.951 -15.223 1.00 1.00 C ATOM 161 CD2 LEU A 10 -27.704 4.176 -13.224 1.00 1.00 C ATOM 0 H LEU A 10 -26.574 1.427 -11.744 1.00 1.00 H new ATOM 0 HA LEU A 10 -25.384 0.742 -13.554 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -25.646 2.552 -15.381 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -27.106 2.077 -14.536 1.00 1.00 H new ATOM 0 HG LEU A 10 -25.551 4.350 -13.335 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -26.593 5.984 -14.914 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -25.490 4.879 -15.769 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -27.250 4.633 -15.868 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -27.854 5.214 -12.927 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -28.523 3.861 -13.870 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -27.679 3.545 -12.336 1.00 1.00 H new ATOM 173 N GLN A 11 -22.969 1.225 -13.721 1.00 1.00 N ATOM 174 CA GLN A 11 -21.552 1.518 -13.896 1.00 1.00 C ATOM 175 C GLN A 11 -21.015 2.154 -12.613 1.00 1.00 C ATOM 176 O GLN A 11 -21.657 3.017 -12.016 1.00 1.00 O ATOM 177 CB GLN A 11 -21.356 2.450 -15.134 1.00 1.00 C ATOM 178 CG GLN A 11 -20.738 3.810 -14.751 1.00 1.00 C ATOM 179 CD GLN A 11 -20.598 4.693 -15.986 1.00 1.00 C ATOM 180 OE1 GLN A 11 -20.216 4.215 -17.055 1.00 1.00 O ATOM 181 NE2 GLN A 11 -20.887 5.964 -15.902 1.00 1.00 N ATOM 0 H GLN A 11 -23.214 0.235 -13.749 1.00 1.00 H new ATOM 0 HA GLN A 11 -20.992 0.602 -14.084 1.00 1.00 H new ATOM 0 HB2 GLN A 11 -20.714 1.954 -15.862 1.00 1.00 H new ATOM 0 HB3 GLN A 11 -22.319 2.614 -15.618 1.00 1.00 H new ATOM 0 HG2 GLN A 11 -21.364 4.306 -14.010 1.00 1.00 H new ATOM 0 HG3 GLN A 11 -19.761 3.657 -14.292 1.00 1.00 H new ATOM 0 HE21 GLN A 11 -21.203 6.358 -15.016 1.00 1.00 H new ATOM 0 HE22 GLN A 11 -20.797 6.563 -16.723 1.00 1.00 H new ATOM 190 N SER A 12 -19.842 1.711 -12.202 1.00 1.00 N ATOM 191 CA SER A 12 -19.223 2.232 -10.982 1.00 1.00 C ATOM 192 C SER A 12 -20.017 1.764 -9.758 1.00 1.00 C ATOM 193 O SER A 12 -21.046 2.348 -9.418 1.00 1.00 O ATOM 194 CB SER A 12 -19.184 3.767 -11.034 1.00 1.00 C ATOM 195 OG SER A 12 -20.385 4.297 -10.487 1.00 1.00 O ATOM 0 H SER A 12 -19.296 0.997 -12.685 1.00 1.00 H new ATOM 0 HA SER A 12 -18.203 1.856 -10.906 1.00 1.00 H new ATOM 0 HB2 SER A 12 -18.324 4.137 -10.475 1.00 1.00 H new ATOM 0 HB3 SER A 12 -19.063 4.102 -12.064 1.00 1.00 H new ATOM 0 HG SER A 12 -21.104 3.637 -10.577 1.00 1.00 H new ATOM 201 N ASP A 13 -19.555 0.694 -9.110 1.00 1.00 N ATOM 202 CA ASP A 13 -20.261 0.166 -7.949 1.00 1.00 C ATOM 203 C ASP A 13 -20.126 1.098 -6.750 1.00 1.00 C ATOM 204 O ASP A 13 -19.080 1.705 -6.529 1.00 1.00 O ATOM 205 CB ASP A 13 -19.732 -1.228 -7.591 1.00 1.00 C ATOM 206 CG ASP A 13 -18.248 -1.157 -7.247 1.00 1.00 C ATOM 207 OD1 ASP A 13 -17.675 -0.090 -7.389 1.00 1.00 O ATOM 208 OD2 ASP A 13 -17.705 -2.174 -6.845 1.00 1.00 O ATOM 0 H ASP A 13 -18.709 0.185 -9.366 1.00 1.00 H new ATOM 0 HA ASP A 13 -21.318 0.092 -8.206 1.00 1.00 H new ATOM 0 HB2 ASP A 13 -20.290 -1.630 -6.745 1.00 1.00 H new ATOM 0 HB3 ASP A 13 -19.886 -1.909 -8.428 1.00 1.00 H new ATOM 213 N TYR A 14 -21.210 1.209 -5.990 1.00 1.00 N ATOM 214 CA TYR A 14 -21.247 2.066 -4.821 1.00 1.00 C ATOM 215 C TYR A 14 -20.110 1.755 -3.859 1.00 1.00 C ATOM 216 O TYR A 14 -19.897 2.499 -2.902 1.00 1.00 O ATOM 217 CB TYR A 14 -22.590 1.862 -4.114 1.00 1.00 C ATOM 218 CG TYR A 14 -22.801 2.918 -3.062 1.00 1.00 C ATOM 219 CD1 TYR A 14 -23.543 4.064 -3.367 1.00 1.00 C ATOM 220 CD2 TYR A 14 -22.266 2.751 -1.779 1.00 1.00 C ATOM 221 CE1 TYR A 14 -23.750 5.044 -2.390 1.00 1.00 C ATOM 222 CE2 TYR A 14 -22.471 3.730 -0.801 1.00 1.00 C ATOM 223 CZ TYR A 14 -23.214 4.879 -1.107 1.00 1.00 C ATOM 224 OH TYR A 14 -23.419 5.843 -0.141 1.00 1.00 O ATOM 0 H TYR A 14 -22.081 0.709 -6.169 1.00 1.00 H new ATOM 0 HA TYR A 14 -21.131 3.101 -5.142 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -23.400 1.900 -4.842 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -22.619 0.873 -3.656 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -23.956 4.192 -4.357 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -21.694 1.865 -1.544 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -24.324 5.928 -2.626 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -22.058 3.601 0.188 1.00 1.00 H new ATOM 0 HH TYR A 14 -22.980 5.570 0.692 1.00 1.00 H new ATOM 234 N MET A 15 -19.401 0.653 -4.125 1.00 1.00 N ATOM 235 CA MET A 15 -18.275 0.194 -3.290 1.00 1.00 C ATOM 236 C MET A 15 -18.206 0.952 -1.966 1.00 1.00 C ATOM 237 O MET A 15 -17.357 1.822 -1.781 1.00 1.00 O ATOM 238 CB MET A 15 -16.950 0.340 -4.059 1.00 1.00 C ATOM 239 CG MET A 15 -15.755 -0.153 -3.217 1.00 1.00 C ATOM 240 SD MET A 15 -16.075 -1.809 -2.537 1.00 1.00 S ATOM 241 CE MET A 15 -16.047 -1.379 -0.774 1.00 1.00 C ATOM 0 H MET A 15 -19.588 0.050 -4.926 1.00 1.00 H new ATOM 0 HA MET A 15 -18.441 -0.858 -3.058 1.00 1.00 H new ATOM 0 HB2 MET A 15 -17.002 -0.228 -4.988 1.00 1.00 H new ATOM 0 HB3 MET A 15 -16.799 1.384 -4.332 1.00 1.00 H new ATOM 0 HG2 MET A 15 -14.856 -0.177 -3.834 1.00 1.00 H new ATOM 0 HG3 MET A 15 -15.565 0.547 -2.404 1.00 1.00 H new ATOM 0 HE1 MET A 15 -15.730 -2.245 -0.193 1.00 1.00 H new ATOM 0 HE2 MET A 15 -15.349 -0.558 -0.611 1.00 1.00 H new ATOM 0 HE3 MET A 15 -17.045 -1.075 -0.458 1.00 1.00 H new ATOM 251 N ASN A 16 -19.150 0.623 -1.073 1.00 1.00 N ATOM 252 CA ASN A 16 -19.266 1.265 0.251 1.00 1.00 C ATOM 253 C ASN A 16 -17.991 2.014 0.648 1.00 1.00 C ATOM 254 O ASN A 16 -16.893 1.484 0.510 1.00 1.00 O ATOM 255 CB ASN A 16 -19.591 0.216 1.328 1.00 1.00 C ATOM 256 CG ASN A 16 -19.578 0.866 2.709 1.00 1.00 C ATOM 257 OD1 ASN A 16 -19.231 0.221 3.697 1.00 1.00 O ATOM 258 ND2 ASN A 16 -19.933 2.114 2.830 1.00 1.00 N ATOM 0 H ASN A 16 -19.855 -0.094 -1.244 1.00 1.00 H new ATOM 0 HA ASN A 16 -20.076 1.991 0.179 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -20.568 -0.226 1.134 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -18.862 -0.594 1.291 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -19.924 2.560 3.747 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -20.220 2.645 2.008 1.00 1.00 H new ATOM 265 N MET A 17 -18.178 3.248 1.127 1.00 1.00 N ATOM 266 CA MET A 17 -17.075 4.133 1.552 1.00 1.00 C ATOM 267 C MET A 17 -16.749 5.104 0.421 1.00 1.00 C ATOM 268 O MET A 17 -16.537 6.295 0.649 1.00 1.00 O ATOM 269 CB MET A 17 -15.782 3.373 1.930 1.00 1.00 C ATOM 270 CG MET A 17 -16.044 2.226 2.950 1.00 1.00 C ATOM 271 SD MET A 17 -15.155 0.734 2.423 1.00 1.00 S ATOM 272 CE MET A 17 -15.854 -0.411 3.639 1.00 1.00 C ATOM 0 H MET A 17 -19.101 3.668 1.234 1.00 1.00 H new ATOM 0 HA MET A 17 -17.420 4.651 2.447 1.00 1.00 H new ATOM 0 HB2 MET A 17 -15.331 2.958 1.029 1.00 1.00 H new ATOM 0 HB3 MET A 17 -15.062 4.074 2.353 1.00 1.00 H new ATOM 0 HG2 MET A 17 -15.714 2.527 3.944 1.00 1.00 H new ATOM 0 HG3 MET A 17 -17.112 2.021 3.017 1.00 1.00 H new ATOM 0 HE1 MET A 17 -15.224 -1.298 3.708 1.00 1.00 H new ATOM 0 HE2 MET A 17 -15.902 0.077 4.613 1.00 1.00 H new ATOM 0 HE3 MET A 17 -16.858 -0.702 3.329 1.00 1.00 H new ATOM 282 N THR A 18 -16.720 4.574 -0.796 1.00 1.00 N ATOM 283 CA THR A 18 -16.432 5.376 -1.983 1.00 1.00 C ATOM 284 C THR A 18 -16.410 4.458 -3.222 1.00 1.00 C ATOM 285 O THR A 18 -15.976 3.311 -3.118 1.00 1.00 O ATOM 286 CB THR A 18 -15.076 6.118 -1.795 1.00 1.00 C ATOM 287 OG1 THR A 18 -15.323 7.512 -1.703 1.00 1.00 O ATOM 288 CG2 THR A 18 -14.100 5.866 -2.962 1.00 1.00 C ATOM 0 H THR A 18 -16.893 3.587 -0.989 1.00 1.00 H new ATOM 0 HA THR A 18 -17.207 6.128 -2.129 1.00 1.00 H new ATOM 0 HB THR A 18 -14.615 5.734 -0.885 1.00 1.00 H new ATOM 0 HG1 THR A 18 -15.831 7.701 -0.887 1.00 1.00 H new ATOM 0 HG21 THR A 18 -13.170 6.406 -2.782 1.00 1.00 H new ATOM 0 HG22 THR A 18 -13.891 4.799 -3.038 1.00 1.00 H new ATOM 0 HG23 THR A 18 -14.548 6.215 -3.893 1.00 1.00 H new ATOM 296 N PRO A 19 -16.817 4.923 -4.391 1.00 1.00 N ATOM 297 CA PRO A 19 -16.768 4.067 -5.613 1.00 1.00 C ATOM 298 C PRO A 19 -15.365 3.487 -5.805 1.00 1.00 C ATOM 299 O PRO A 19 -14.389 4.061 -5.322 1.00 1.00 O ATOM 300 CB PRO A 19 -17.137 5.021 -6.766 1.00 1.00 C ATOM 301 CG PRO A 19 -17.868 6.162 -6.130 1.00 1.00 C ATOM 302 CD PRO A 19 -17.369 6.268 -4.684 1.00 1.00 C ATOM 0 HA PRO A 19 -17.444 3.214 -5.555 1.00 1.00 H new ATOM 0 HB2 PRO A 19 -16.245 5.369 -7.287 1.00 1.00 H new ATOM 0 HB3 PRO A 19 -17.762 4.519 -7.505 1.00 1.00 H new ATOM 0 HG2 PRO A 19 -17.680 7.089 -6.671 1.00 1.00 H new ATOM 0 HG3 PRO A 19 -18.944 5.991 -6.154 1.00 1.00 H new ATOM 0 HD2 PRO A 19 -16.608 7.042 -4.581 1.00 1.00 H new ATOM 0 HD3 PRO A 19 -18.179 6.524 -4.001 1.00 1.00 H new ATOM 310 N ARG A 20 -15.273 2.339 -6.485 1.00 1.00 N ATOM 311 CA ARG A 20 -13.980 1.683 -6.709 1.00 1.00 C ATOM 312 C ARG A 20 -12.864 2.716 -6.894 1.00 1.00 C ATOM 313 O ARG A 20 -13.114 3.847 -7.313 1.00 1.00 O ATOM 314 CB ARG A 20 -14.072 0.752 -7.938 1.00 1.00 C ATOM 315 CG ARG A 20 -13.704 1.504 -9.233 1.00 1.00 C ATOM 316 CD ARG A 20 -14.070 0.656 -10.461 1.00 1.00 C ATOM 317 NE ARG A 20 -13.153 0.947 -11.559 1.00 1.00 N ATOM 318 CZ ARG A 20 -13.098 2.153 -12.118 1.00 1.00 C ATOM 319 NH1 ARG A 20 -12.246 2.383 -13.081 1.00 1.00 N ATOM 320 NH2 ARG A 20 -13.897 3.103 -11.714 1.00 1.00 N ATOM 0 H ARG A 20 -16.072 1.848 -6.887 1.00 1.00 H new ATOM 0 HA ARG A 20 -13.736 1.086 -5.830 1.00 1.00 H new ATOM 0 HB2 ARG A 20 -13.403 -0.098 -7.805 1.00 1.00 H new ATOM 0 HB3 ARG A 20 -15.083 0.352 -8.021 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -14.230 2.458 -9.271 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -12.637 1.728 -9.241 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -14.024 -0.403 -10.209 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -15.095 0.867 -10.766 1.00 1.00 H new ATOM 0 HE ARG A 20 -12.540 0.209 -11.906 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -11.626 1.639 -13.402 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -12.201 3.306 -13.512 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -14.567 2.922 -10.967 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -13.851 4.026 -12.146 1.00 1.00 H new ATOM 334 N ARG A 21 -11.641 2.317 -6.572 1.00 1.00 N ATOM 335 CA ARG A 21 -10.491 3.212 -6.696 1.00 1.00 C ATOM 336 C ARG A 21 -9.858 3.071 -8.093 1.00 1.00 C ATOM 337 O ARG A 21 -9.929 2.007 -8.707 1.00 1.00 O ATOM 338 CB ARG A 21 -9.443 2.903 -5.586 1.00 1.00 C ATOM 339 CG ARG A 21 -9.736 1.553 -4.907 1.00 1.00 C ATOM 340 CD ARG A 21 -9.487 0.410 -5.896 1.00 1.00 C ATOM 341 NE ARG A 21 -10.070 -0.833 -5.400 1.00 1.00 N ATOM 342 CZ ARG A 21 -9.570 -1.446 -4.334 1.00 1.00 C ATOM 343 NH1 ARG A 21 -10.103 -2.558 -3.910 1.00 1.00 N ATOM 344 NH2 ARG A 21 -8.540 -0.937 -3.717 1.00 1.00 N ATOM 0 H ARG A 21 -11.417 1.385 -6.224 1.00 1.00 H new ATOM 0 HA ARG A 21 -10.830 4.240 -6.571 1.00 1.00 H new ATOM 0 HB2 ARG A 21 -8.443 2.886 -6.020 1.00 1.00 H new ATOM 0 HB3 ARG A 21 -9.453 3.698 -4.841 1.00 1.00 H new ATOM 0 HG2 ARG A 21 -9.101 1.432 -4.029 1.00 1.00 H new ATOM 0 HG3 ARG A 21 -10.769 1.527 -4.559 1.00 1.00 H new ATOM 0 HD2 ARG A 21 -9.919 0.660 -6.865 1.00 1.00 H new ATOM 0 HD3 ARG A 21 -8.416 0.280 -6.048 1.00 1.00 H new ATOM 0 HE ARG A 21 -10.874 -1.237 -5.880 1.00 1.00 H new ATOM 0 HH11 ARG A 21 -10.905 -2.958 -4.398 1.00 1.00 H new ATOM 0 HH12 ARG A 21 -9.718 -3.028 -3.091 1.00 1.00 H new ATOM 0 HH21 ARG A 21 -8.121 -0.070 -4.054 1.00 1.00 H new ATOM 0 HH22 ARG A 21 -8.154 -1.406 -2.898 1.00 1.00 H new ATOM 358 N PRO A 22 -9.241 4.112 -8.604 1.00 1.00 N ATOM 359 CA PRO A 22 -8.582 4.077 -9.946 1.00 1.00 C ATOM 360 C PRO A 22 -7.260 3.307 -9.911 1.00 1.00 C ATOM 361 O PRO A 22 -6.621 3.207 -8.863 1.00 1.00 O ATOM 362 CB PRO A 22 -8.363 5.563 -10.260 1.00 1.00 C ATOM 363 CG PRO A 22 -8.162 6.196 -8.926 1.00 1.00 C ATOM 364 CD PRO A 22 -9.091 5.441 -7.970 1.00 1.00 C ATOM 0 HA PRO A 22 -9.178 3.562 -10.700 1.00 1.00 H new ATOM 0 HB2 PRO A 22 -7.496 5.710 -10.904 1.00 1.00 H new ATOM 0 HB3 PRO A 22 -9.221 5.991 -10.778 1.00 1.00 H new ATOM 0 HG2 PRO A 22 -7.123 6.117 -8.607 1.00 1.00 H new ATOM 0 HG3 PRO A 22 -8.407 7.258 -8.955 1.00 1.00 H new ATOM 0 HD2 PRO A 22 -8.660 5.362 -6.972 1.00 1.00 H new ATOM 0 HD3 PRO A 22 -10.052 5.945 -7.864 1.00 1.00 H new ATOM 372 N GLY A 23 -6.851 2.768 -11.058 1.00 1.00 N ATOM 373 CA GLY A 23 -5.595 2.019 -11.124 1.00 1.00 C ATOM 374 C GLY A 23 -4.415 2.930 -10.795 1.00 1.00 C ATOM 375 O GLY A 23 -4.022 3.766 -11.607 1.00 1.00 O ATOM 0 H GLY A 23 -7.359 2.833 -11.940 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.625 1.184 -10.424 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -5.469 1.595 -12.120 1.00 1.00 H new ATOM 379 N LEU A 24 -3.857 2.772 -9.593 1.00 1.00 N ATOM 380 CA LEU A 24 -2.725 3.597 -9.165 1.00 1.00 C ATOM 381 C LEU A 24 -1.875 2.854 -8.132 1.00 1.00 C ATOM 382 O LEU A 24 -1.390 3.446 -7.169 1.00 1.00 O ATOM 383 CB LEU A 24 -3.248 4.906 -8.555 1.00 1.00 C ATOM 384 CG LEU A 24 -2.126 5.968 -8.493 1.00 1.00 C ATOM 385 CD1 LEU A 24 -2.053 6.747 -9.814 1.00 1.00 C ATOM 386 CD2 LEU A 24 -2.417 6.959 -7.359 1.00 1.00 C ATOM 0 H LEU A 24 -4.167 2.087 -8.904 1.00 1.00 H new ATOM 0 HA LEU A 24 -2.104 3.816 -10.033 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.080 5.283 -9.150 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -3.633 4.718 -7.553 1.00 1.00 H new ATOM 0 HG LEU A 24 -1.179 5.459 -8.317 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -1.258 7.491 -9.754 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -1.844 6.057 -10.632 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -3.005 7.247 -9.995 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -1.625 7.707 -7.317 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -3.372 7.452 -7.542 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -2.461 6.424 -6.410 1.00 1.00 H new ATOM 398 N THR A 25 -1.705 1.552 -8.340 1.00 1.00 N ATOM 399 CA THR A 25 -0.914 0.720 -7.415 1.00 1.00 C ATOM 400 C THR A 25 0.499 0.488 -7.958 1.00 1.00 C ATOM 401 O THR A 25 1.477 0.899 -7.335 1.00 1.00 O ATOM 402 CB THR A 25 -1.616 -0.637 -7.198 1.00 1.00 C ATOM 403 OG1 THR A 25 -2.110 -1.107 -8.444 1.00 1.00 O ATOM 404 CG2 THR A 25 -2.790 -0.505 -6.207 1.00 1.00 C ATOM 0 H THR A 25 -2.098 1.045 -9.133 1.00 1.00 H new ATOM 0 HA THR A 25 -0.836 1.247 -6.464 1.00 1.00 H new ATOM 0 HB THR A 25 -0.892 -1.338 -6.783 1.00 1.00 H new ATOM 0 HG1 THR A 25 -2.556 -1.970 -8.315 1.00 1.00 H new ATOM 0 HG21 THR A 25 -3.265 -1.477 -6.074 1.00 1.00 H new ATOM 0 HG22 THR A 25 -2.417 -0.149 -5.247 1.00 1.00 H new ATOM 0 HG23 THR A 25 -3.519 0.205 -6.599 1.00 1.00 H new ATOM 412 N ARG A 26 0.578 -0.179 -9.113 1.00 1.00 N ATOM 413 CA ARG A 26 1.855 -0.501 -9.784 1.00 1.00 C ATOM 414 C ARG A 26 3.048 0.273 -9.204 1.00 1.00 C ATOM 415 O ARG A 26 3.045 1.503 -9.155 1.00 1.00 O ATOM 416 CB ARG A 26 1.742 -0.206 -11.288 1.00 1.00 C ATOM 417 CG ARG A 26 1.096 1.167 -11.499 1.00 1.00 C ATOM 418 CD ARG A 26 0.874 1.406 -12.993 1.00 1.00 C ATOM 419 NE ARG A 26 2.156 1.454 -13.689 1.00 1.00 N ATOM 420 CZ ARG A 26 2.871 2.574 -13.740 1.00 1.00 C ATOM 421 NH1 ARG A 26 4.016 2.585 -14.363 1.00 1.00 N ATOM 422 NH2 ARG A 26 2.426 3.660 -13.170 1.00 1.00 N ATOM 0 H ARG A 26 -0.243 -0.515 -9.617 1.00 1.00 H new ATOM 0 HA ARG A 26 2.041 -1.561 -9.613 1.00 1.00 H new ATOM 0 HB2 ARG A 26 2.730 -0.228 -11.748 1.00 1.00 H new ATOM 0 HB3 ARG A 26 1.146 -0.978 -11.776 1.00 1.00 H new ATOM 0 HG2 ARG A 26 0.146 1.219 -10.967 1.00 1.00 H new ATOM 0 HG3 ARG A 26 1.735 1.948 -11.087 1.00 1.00 H new ATOM 0 HD2 ARG A 26 0.255 0.611 -13.408 1.00 1.00 H new ATOM 0 HD3 ARG A 26 0.334 2.341 -13.143 1.00 1.00 H new ATOM 0 HE ARG A 26 2.510 0.613 -14.145 1.00 1.00 H new ATOM 0 HH11 ARG A 26 4.362 1.736 -14.810 1.00 1.00 H new ATOM 0 HH12 ARG A 26 4.566 3.443 -14.404 1.00 1.00 H new ATOM 0 HH21 ARG A 26 1.529 3.650 -12.685 1.00 1.00 H new ATOM 0 HH22 ARG A 26 2.975 4.519 -13.210 1.00 1.00 H new ATOM 436 N LYS A 27 4.057 -0.475 -8.760 1.00 1.00 N ATOM 437 CA LYS A 27 5.262 0.106 -8.171 1.00 1.00 C ATOM 438 C LYS A 27 5.686 1.382 -8.925 1.00 1.00 C ATOM 439 O LYS A 27 5.388 1.529 -10.112 1.00 1.00 O ATOM 440 CB LYS A 27 6.393 -0.959 -8.165 1.00 1.00 C ATOM 441 CG LYS A 27 7.187 -0.945 -9.475 1.00 1.00 C ATOM 442 CD LYS A 27 8.175 -2.126 -9.477 1.00 1.00 C ATOM 443 CE LYS A 27 9.358 -1.831 -10.402 1.00 1.00 C ATOM 444 NZ LYS A 27 8.941 -2.006 -11.822 1.00 1.00 N ATOM 0 H LYS A 27 4.063 -1.494 -8.798 1.00 1.00 H new ATOM 0 HA LYS A 27 5.055 0.402 -7.142 1.00 1.00 H new ATOM 0 HB2 LYS A 27 7.066 -0.771 -7.329 1.00 1.00 H new ATOM 0 HB3 LYS A 27 5.962 -1.948 -8.011 1.00 1.00 H new ATOM 0 HG2 LYS A 27 6.510 -1.019 -10.326 1.00 1.00 H new ATOM 0 HG3 LYS A 27 7.726 -0.003 -9.578 1.00 1.00 H new ATOM 0 HD2 LYS A 27 8.534 -2.310 -8.464 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.667 -3.033 -9.804 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.714 -0.813 -10.240 1.00 1.00 H new ATOM 0 HE3 LYS A 27 10.188 -2.499 -10.172 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 9.747 -1.805 -12.448 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 8.622 -2.984 -11.972 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 8.163 -1.351 -12.039 1.00 1.00 H new ATOM 458 N PRO A 28 6.368 2.304 -8.268 1.00 1.00 N ATOM 459 CA PRO A 28 6.827 3.580 -8.909 1.00 1.00 C ATOM 460 C PRO A 28 7.887 3.353 -9.998 1.00 1.00 C ATOM 461 O PRO A 28 8.682 4.243 -10.295 1.00 1.00 O ATOM 462 CB PRO A 28 7.393 4.404 -7.738 1.00 1.00 C ATOM 463 CG PRO A 28 7.761 3.398 -6.697 1.00 1.00 C ATOM 464 CD PRO A 28 6.768 2.245 -6.848 1.00 1.00 C ATOM 0 HA PRO A 28 6.012 4.083 -9.429 1.00 1.00 H new ATOM 0 HB2 PRO A 28 8.261 4.986 -8.048 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.654 5.111 -7.360 1.00 1.00 H new ATOM 0 HG2 PRO A 28 8.785 3.051 -6.836 1.00 1.00 H new ATOM 0 HG3 PRO A 28 7.704 3.832 -5.699 1.00 1.00 H new ATOM 0 HD2 PRO A 28 7.227 1.288 -6.602 1.00 1.00 H new ATOM 0 HD3 PRO A 28 5.911 2.367 -6.186 1.00 1.00 H new ATOM 472 N TYR A 29 7.874 2.167 -10.595 1.00 1.00 N ATOM 473 CA TYR A 29 8.820 1.827 -11.669 1.00 1.00 C ATOM 474 C TYR A 29 10.242 2.329 -11.381 1.00 1.00 C ATOM 475 O TYR A 29 10.529 3.507 -11.554 1.00 1.00 O ATOM 476 CB TYR A 29 8.309 2.386 -13.009 1.00 1.00 C ATOM 477 CG TYR A 29 8.196 3.898 -12.970 1.00 1.00 C ATOM 478 CD1 TYR A 29 9.234 4.690 -13.476 1.00 1.00 C ATOM 479 CD2 TYR A 29 7.046 4.506 -12.447 1.00 1.00 C ATOM 480 CE1 TYR A 29 9.124 6.085 -13.460 1.00 1.00 C ATOM 481 CE2 TYR A 29 6.939 5.904 -12.427 1.00 1.00 C ATOM 482 CZ TYR A 29 7.978 6.693 -12.935 1.00 1.00 C ATOM 483 OH TYR A 29 7.872 8.070 -12.921 1.00 1.00 O ATOM 0 H TYR A 29 7.221 1.420 -10.359 1.00 1.00 H new ATOM 0 HA TYR A 29 8.878 0.740 -11.725 1.00 1.00 H new ATOM 0 HB2 TYR A 29 8.986 2.091 -13.810 1.00 1.00 H new ATOM 0 HB3 TYR A 29 7.336 1.953 -13.238 1.00 1.00 H new ATOM 0 HD1 TYR A 29 10.121 4.224 -13.879 1.00 1.00 H new ATOM 0 HD2 TYR A 29 6.242 3.897 -12.059 1.00 1.00 H new ATOM 0 HE1 TYR A 29 9.925 6.693 -13.853 1.00 1.00 H new ATOM 0 HE2 TYR A 29 6.055 6.372 -12.020 1.00 1.00 H new ATOM 0 HH TYR A 29 7.014 8.328 -12.524 1.00 1.00 H new ATOM 493 N GLN A 30 11.109 1.385 -10.962 1.00 1.00 N ATOM 494 CA GLN A 30 12.536 1.629 -10.642 1.00 1.00 C ATOM 495 C GLN A 30 12.775 1.577 -9.114 1.00 1.00 C ATOM 496 O GLN A 30 12.806 2.595 -8.431 1.00 1.00 O ATOM 497 CB GLN A 30 13.076 2.945 -11.283 1.00 1.00 C ATOM 498 CG GLN A 30 12.816 4.191 -10.410 1.00 1.00 C ATOM 499 CD GLN A 30 12.785 5.445 -11.280 1.00 1.00 C ATOM 500 OE1 GLN A 30 13.045 5.375 -12.480 1.00 1.00 O ATOM 501 NE2 GLN A 30 12.490 6.593 -10.739 1.00 1.00 N ATOM 0 H GLN A 30 10.834 0.411 -10.833 1.00 1.00 H new ATOM 0 HA GLN A 30 13.114 0.822 -11.093 1.00 1.00 H new ATOM 0 HB2 GLN A 30 14.148 2.846 -11.455 1.00 1.00 H new ATOM 0 HB3 GLN A 30 12.608 3.087 -12.257 1.00 1.00 H new ATOM 0 HG2 GLN A 30 11.869 4.083 -9.881 1.00 1.00 H new ATOM 0 HG3 GLN A 30 13.595 4.283 -9.653 1.00 1.00 H new ATOM 0 HE21 GLN A 30 12.275 6.647 -9.743 1.00 1.00 H new ATOM 0 HE22 GLN A 30 12.474 7.437 -11.311 1.00 1.00 H new ATOM 510 N PRO A 31 12.931 0.398 -8.547 1.00 1.00 N ATOM 511 CA PRO A 31 13.157 0.251 -7.072 1.00 1.00 C ATOM 512 C PRO A 31 14.442 0.928 -6.573 1.00 1.00 C ATOM 513 O PRO A 31 14.389 1.857 -5.772 1.00 1.00 O ATOM 514 CB PRO A 31 13.231 -1.277 -6.852 1.00 1.00 C ATOM 515 CG PRO A 31 12.629 -1.893 -8.078 1.00 1.00 C ATOM 516 CD PRO A 31 12.893 -0.914 -9.220 1.00 1.00 C ATOM 0 HA PRO A 31 12.360 0.739 -6.511 1.00 1.00 H new ATOM 0 HB2 PRO A 31 14.262 -1.603 -6.716 1.00 1.00 H new ATOM 0 HB3 PRO A 31 12.683 -1.571 -5.957 1.00 1.00 H new ATOM 0 HG2 PRO A 31 13.078 -2.864 -8.286 1.00 1.00 H new ATOM 0 HG3 PRO A 31 11.560 -2.058 -7.946 1.00 1.00 H new ATOM 0 HD2 PRO A 31 13.833 -1.133 -9.727 1.00 1.00 H new ATOM 0 HD3 PRO A 31 12.107 -0.956 -9.974 1.00 1.00 H new ATOM 524 N TYR A 32 15.582 0.418 -7.037 1.00 1.00 N ATOM 525 CA TYR A 32 16.904 0.925 -6.623 1.00 1.00 C ATOM 526 C TYR A 32 16.928 1.221 -5.115 1.00 1.00 C ATOM 527 O TYR A 32 16.342 2.193 -4.640 1.00 1.00 O ATOM 528 CB TYR A 32 17.317 2.165 -7.452 1.00 1.00 C ATOM 529 CG TYR A 32 16.773 3.444 -6.854 1.00 1.00 C ATOM 530 CD1 TYR A 32 15.534 3.940 -7.269 1.00 1.00 C ATOM 531 CD2 TYR A 32 17.519 4.139 -5.891 1.00 1.00 C ATOM 532 CE1 TYR A 32 15.037 5.129 -6.722 1.00 1.00 C ATOM 533 CE2 TYR A 32 17.020 5.326 -5.343 1.00 1.00 C ATOM 534 CZ TYR A 32 15.779 5.821 -5.760 1.00 1.00 C ATOM 535 OH TYR A 32 15.289 6.993 -5.223 1.00 1.00 O ATOM 0 H TYR A 32 15.624 -0.352 -7.705 1.00 1.00 H new ATOM 0 HA TYR A 32 17.640 0.146 -6.821 1.00 1.00 H new ATOM 0 HB2 TYR A 32 18.404 2.222 -7.505 1.00 1.00 H new ATOM 0 HB3 TYR A 32 16.953 2.057 -8.474 1.00 1.00 H new ATOM 0 HD1 TYR A 32 14.960 3.406 -8.012 1.00 1.00 H new ATOM 0 HD2 TYR A 32 18.478 3.758 -5.572 1.00 1.00 H new ATOM 0 HE1 TYR A 32 14.080 5.512 -7.043 1.00 1.00 H new ATOM 0 HE2 TYR A 32 17.592 5.860 -4.599 1.00 1.00 H new ATOM 0 HH TYR A 32 15.928 7.345 -4.569 1.00 1.00 H new ATOM 545 N ALA A 33 17.612 0.365 -4.359 1.00 1.00 N ATOM 546 CA ALA A 33 17.706 0.529 -2.906 1.00 1.00 C ATOM 547 C ALA A 33 19.158 0.340 -2.441 1.00 1.00 C ATOM 548 O ALA A 33 19.646 -0.792 -2.423 1.00 1.00 O ATOM 549 CB ALA A 33 16.820 -0.512 -2.217 1.00 1.00 C ATOM 0 H ALA A 33 18.109 -0.447 -4.725 1.00 1.00 H new ATOM 0 HA ALA A 33 17.374 1.534 -2.644 1.00 1.00 H new ATOM 0 HB1 ALA A 33 16.889 -0.391 -1.136 1.00 1.00 H new ATOM 0 HB2 ALA A 33 15.786 -0.375 -2.532 1.00 1.00 H new ATOM 0 HB3 ALA A 33 17.153 -1.513 -2.492 1.00 1.00 H new ATOM 555 N PRO A 34 19.873 1.390 -2.072 1.00 1.00 N ATOM 556 CA PRO A 34 21.285 1.247 -1.625 1.00 1.00 C ATOM 557 C PRO A 34 21.370 0.740 -0.189 1.00 1.00 C ATOM 558 O PRO A 34 20.998 1.439 0.753 1.00 1.00 O ATOM 559 CB PRO A 34 21.853 2.664 -1.759 1.00 1.00 C ATOM 560 CG PRO A 34 20.681 3.572 -1.552 1.00 1.00 C ATOM 561 CD PRO A 34 19.437 2.806 -2.034 1.00 1.00 C ATOM 0 HA PRO A 34 21.840 0.516 -2.213 1.00 1.00 H new ATOM 0 HB2 PRO A 34 22.631 2.849 -1.019 1.00 1.00 H new ATOM 0 HB3 PRO A 34 22.303 2.818 -2.740 1.00 1.00 H new ATOM 0 HG2 PRO A 34 20.584 3.845 -0.501 1.00 1.00 H new ATOM 0 HG3 PRO A 34 20.806 4.499 -2.112 1.00 1.00 H new ATOM 0 HD2 PRO A 34 18.596 2.945 -1.355 1.00 1.00 H new ATOM 0 HD3 PRO A 34 19.114 3.150 -3.017 1.00 1.00 H new ATOM 569 N ALA A 35 21.867 -0.485 -0.032 1.00 1.00 N ATOM 570 CA ALA A 35 22.001 -1.087 1.301 1.00 1.00 C ATOM 571 C ALA A 35 23.407 -0.868 1.841 1.00 1.00 C ATOM 572 O ALA A 35 23.589 -0.232 2.874 1.00 1.00 O ATOM 573 CB ALA A 35 21.689 -2.594 1.270 1.00 1.00 C ATOM 0 H ALA A 35 22.182 -1.078 -0.800 1.00 1.00 H new ATOM 0 HA ALA A 35 21.280 -0.600 1.957 1.00 1.00 H new ATOM 0 HB1 ALA A 35 21.797 -3.009 2.272 1.00 1.00 H new ATOM 0 HB2 ALA A 35 20.667 -2.747 0.923 1.00 1.00 H new ATOM 0 HB3 ALA A 35 22.381 -3.095 0.593 1.00 1.00 H new ATOM 579 N ARG A 36 24.404 -1.391 1.137 1.00 1.00 N ATOM 580 CA ARG A 36 25.787 -1.230 1.581 1.00 1.00 C ATOM 581 C ARG A 36 25.895 -1.590 3.064 1.00 1.00 C ATOM 582 O ARG A 36 26.067 -0.720 3.917 1.00 1.00 O ATOM 583 CB ARG A 36 26.229 0.221 1.359 1.00 1.00 C ATOM 584 CG ARG A 36 27.718 0.386 1.690 1.00 1.00 C ATOM 585 CD ARG A 36 28.583 -0.455 0.736 1.00 1.00 C ATOM 586 NE ARG A 36 27.968 -0.538 -0.586 1.00 1.00 N ATOM 587 CZ ARG A 36 28.097 0.447 -1.467 1.00 1.00 C ATOM 588 NH1 ARG A 36 27.561 0.333 -2.653 1.00 1.00 N ATOM 589 NH2 ARG A 36 28.751 1.530 -1.147 1.00 1.00 N ATOM 0 H ARG A 36 24.287 -1.920 0.273 1.00 1.00 H new ATOM 0 HA ARG A 36 26.435 -1.893 1.007 1.00 1.00 H new ATOM 0 HB2 ARG A 36 26.047 0.508 0.324 1.00 1.00 H new ATOM 0 HB3 ARG A 36 25.635 0.888 1.984 1.00 1.00 H new ATOM 0 HG2 ARG A 36 27.999 1.436 1.613 1.00 1.00 H new ATOM 0 HG3 ARG A 36 27.903 0.082 2.720 1.00 1.00 H new ATOM 0 HD2 ARG A 36 29.576 -0.013 0.653 1.00 1.00 H new ATOM 0 HD3 ARG A 36 28.714 -1.457 1.145 1.00 1.00 H new ATOM 0 HE ARG A 36 27.430 -1.367 -0.837 1.00 1.00 H new ATOM 0 HH11 ARG A 36 27.045 -0.511 -2.900 1.00 1.00 H new ATOM 0 HH12 ARG A 36 27.659 1.088 -3.332 1.00 1.00 H new ATOM 0 HH21 ARG A 36 29.164 1.621 -0.219 1.00 1.00 H new ATOM 0 HH22 ARG A 36 28.849 2.286 -1.825 1.00 1.00 H new ATOM 603 N ASP A 37 25.770 -2.882 3.362 1.00 1.00 N ATOM 604 CA ASP A 37 25.839 -3.355 4.749 1.00 1.00 C ATOM 605 C ASP A 37 25.057 -2.418 5.674 1.00 1.00 C ATOM 606 O ASP A 37 25.591 -1.416 6.151 1.00 1.00 O ATOM 607 CB ASP A 37 27.302 -3.434 5.204 1.00 1.00 C ATOM 608 CG ASP A 37 27.959 -2.059 5.141 1.00 1.00 C ATOM 609 OD1 ASP A 37 28.473 -1.720 4.089 1.00 1.00 O ATOM 610 OD2 ASP A 37 27.943 -1.369 6.147 1.00 1.00 O ATOM 0 H ASP A 37 25.622 -3.617 2.670 1.00 1.00 H new ATOM 0 HA ASP A 37 25.393 -4.348 4.799 1.00 1.00 H new ATOM 0 HB2 ASP A 37 27.351 -3.820 6.222 1.00 1.00 H new ATOM 0 HB3 ASP A 37 27.848 -4.133 4.571 1.00 1.00 H new ATOM 615 N PHE A 38 23.783 -2.737 5.918 1.00 1.00 N ATOM 616 CA PHE A 38 22.949 -1.900 6.780 1.00 1.00 C ATOM 617 C PHE A 38 21.794 -2.723 7.355 1.00 1.00 C ATOM 618 O PHE A 38 20.927 -2.196 8.052 1.00 1.00 O ATOM 619 CB PHE A 38 22.410 -0.706 5.956 1.00 1.00 C ATOM 620 CG PHE A 38 22.431 0.577 6.768 1.00 1.00 C ATOM 621 CD1 PHE A 38 23.456 1.512 6.567 1.00 1.00 C ATOM 622 CD2 PHE A 38 21.429 0.830 7.714 1.00 1.00 C ATOM 623 CE1 PHE A 38 23.477 2.698 7.309 1.00 1.00 C ATOM 624 CE2 PHE A 38 21.452 2.017 8.456 1.00 1.00 C ATOM 625 CZ PHE A 38 22.478 2.949 8.256 1.00 1.00 C ATOM 0 H PHE A 38 23.313 -3.558 5.536 1.00 1.00 H new ATOM 0 HA PHE A 38 23.543 -1.522 7.612 1.00 1.00 H new ATOM 0 HB2 PHE A 38 23.013 -0.580 5.057 1.00 1.00 H new ATOM 0 HB3 PHE A 38 21.391 -0.916 5.630 1.00 1.00 H new ATOM 0 HD1 PHE A 38 24.230 1.317 5.839 1.00 1.00 H new ATOM 0 HD2 PHE A 38 20.639 0.110 7.871 1.00 1.00 H new ATOM 0 HE1 PHE A 38 24.265 3.420 7.151 1.00 1.00 H new ATOM 0 HE2 PHE A 38 20.678 2.214 9.183 1.00 1.00 H new ATOM 0 HZ PHE A 38 22.498 3.862 8.833 1.00 1.00 H new ATOM 635 N ALA A 39 21.782 -4.015 7.046 1.00 1.00 N ATOM 636 CA ALA A 39 20.713 -4.894 7.535 1.00 1.00 C ATOM 637 C ALA A 39 20.916 -5.271 9.002 1.00 1.00 C ATOM 638 O ALA A 39 19.995 -5.774 9.645 1.00 1.00 O ATOM 639 CB ALA A 39 20.619 -6.176 6.694 1.00 1.00 C ATOM 0 H ALA A 39 22.486 -4.476 6.469 1.00 1.00 H new ATOM 0 HA ALA A 39 19.783 -4.333 7.443 1.00 1.00 H new ATOM 0 HB1 ALA A 39 19.818 -6.807 7.080 1.00 1.00 H new ATOM 0 HB2 ALA A 39 20.408 -5.916 5.657 1.00 1.00 H new ATOM 0 HB3 ALA A 39 21.564 -6.716 6.747 1.00 1.00 H new ATOM 645 N ALA A 40 22.114 -5.030 9.539 1.00 1.00 N ATOM 646 CA ALA A 40 22.389 -5.359 10.938 1.00 1.00 C ATOM 647 C ALA A 40 23.456 -4.417 11.513 1.00 1.00 C ATOM 648 O ALA A 40 23.255 -3.833 12.578 1.00 1.00 O ATOM 649 CB ALA A 40 22.804 -6.837 11.048 1.00 1.00 C ATOM 0 H ALA A 40 22.898 -4.615 9.035 1.00 1.00 H new ATOM 0 HA ALA A 40 21.486 -5.217 11.531 1.00 1.00 H new ATOM 0 HB1 ALA A 40 23.009 -7.081 12.090 1.00 1.00 H new ATOM 0 HB2 ALA A 40 21.997 -7.470 10.679 1.00 1.00 H new ATOM 0 HB3 ALA A 40 23.701 -7.008 10.453 1.00 1.00 H new ATOM 655 N TYR A 41 24.556 -4.229 10.779 1.00 1.00 N ATOM 656 CA TYR A 41 25.627 -3.298 11.204 1.00 1.00 C ATOM 657 C TYR A 41 25.951 -3.393 12.715 1.00 1.00 C ATOM 658 O TYR A 41 26.701 -2.574 13.246 1.00 1.00 O ATOM 659 CB TYR A 41 25.174 -1.868 10.823 1.00 1.00 C ATOM 660 CG TYR A 41 25.939 -0.811 11.592 1.00 1.00 C ATOM 661 CD1 TYR A 41 27.252 -0.480 11.230 1.00 1.00 C ATOM 662 CD2 TYR A 41 25.326 -0.163 12.672 1.00 1.00 C ATOM 663 CE1 TYR A 41 27.948 0.498 11.950 1.00 1.00 C ATOM 664 CE2 TYR A 41 26.022 0.814 13.389 1.00 1.00 C ATOM 665 CZ TYR A 41 27.334 1.145 13.031 1.00 1.00 C ATOM 666 OH TYR A 41 28.018 2.110 13.740 1.00 1.00 O ATOM 0 H TYR A 41 24.736 -4.701 9.893 1.00 1.00 H new ATOM 0 HA TYR A 41 26.553 -3.567 10.696 1.00 1.00 H new ATOM 0 HB2 TYR A 41 25.318 -1.714 9.753 1.00 1.00 H new ATOM 0 HB3 TYR A 41 24.107 -1.760 11.020 1.00 1.00 H new ATOM 0 HD1 TYR A 41 27.726 -0.979 10.397 1.00 1.00 H new ATOM 0 HD2 TYR A 41 24.314 -0.419 12.951 1.00 1.00 H new ATOM 0 HE1 TYR A 41 28.960 0.754 11.672 1.00 1.00 H new ATOM 0 HE2 TYR A 41 25.547 1.314 14.220 1.00 1.00 H new ATOM 0 HH TYR A 41 27.446 2.457 14.456 1.00 1.00 H new ATOM 676 N ARG A 42 25.397 -4.379 13.410 1.00 1.00 N ATOM 677 CA ARG A 42 25.656 -4.514 14.848 1.00 1.00 C ATOM 678 C ARG A 42 25.354 -3.167 15.532 1.00 1.00 C ATOM 679 O ARG A 42 24.939 -2.221 14.863 1.00 1.00 O ATOM 680 CB ARG A 42 27.126 -4.942 15.121 1.00 1.00 C ATOM 681 CG ARG A 42 27.734 -5.690 13.924 1.00 1.00 C ATOM 682 CD ARG A 42 29.044 -6.363 14.368 1.00 1.00 C ATOM 683 NE ARG A 42 29.933 -6.572 13.227 1.00 1.00 N ATOM 684 CZ ARG A 42 30.812 -5.642 12.856 1.00 1.00 C ATOM 685 NH1 ARG A 42 31.635 -5.877 11.872 1.00 1.00 N ATOM 686 NH2 ARG A 42 30.849 -4.492 13.475 1.00 1.00 N ATOM 0 H ARG A 42 24.777 -5.087 13.016 1.00 1.00 H new ATOM 0 HA ARG A 42 25.011 -5.293 15.254 1.00 1.00 H new ATOM 0 HB2 ARG A 42 27.727 -4.059 15.341 1.00 1.00 H new ATOM 0 HB3 ARG A 42 27.161 -5.580 16.004 1.00 1.00 H new ATOM 0 HG2 ARG A 42 27.034 -6.438 13.552 1.00 1.00 H new ATOM 0 HG3 ARG A 42 27.925 -4.997 13.105 1.00 1.00 H new ATOM 0 HD2 ARG A 42 29.542 -5.743 15.114 1.00 1.00 H new ATOM 0 HD3 ARG A 42 28.824 -7.319 14.843 1.00 1.00 H new ATOM 0 HE ARG A 42 29.880 -7.447 12.705 1.00 1.00 H new ATOM 0 HH11 ARG A 42 31.606 -6.773 11.386 1.00 1.00 H new ATOM 0 HH12 ARG A 42 32.308 -5.165 11.589 1.00 1.00 H new ATOM 0 HH21 ARG A 42 30.205 -4.305 14.243 1.00 1.00 H new ATOM 0 HH22 ARG A 42 31.522 -3.781 13.190 1.00 1.00 H new ATOM 700 N PRO A 43 25.541 -3.047 16.831 1.00 1.00 N ATOM 701 CA PRO A 43 25.268 -1.770 17.564 1.00 1.00 C ATOM 702 C PRO A 43 26.083 -0.597 17.012 1.00 1.00 C ATOM 703 CB PRO A 43 25.661 -2.090 19.018 1.00 1.00 C ATOM 704 CG PRO A 43 25.581 -3.576 19.114 1.00 1.00 C ATOM 705 CD PRO A 43 26.021 -4.092 17.749 1.00 1.00 C ATOM 706 OXT PRO A 43 27.153 -0.843 16.477 1.00 1.00 O ATOM 0 HA PRO A 43 24.230 -1.455 17.463 1.00 1.00 H new ATOM 0 HB2 PRO A 43 26.665 -1.732 19.245 1.00 1.00 H new ATOM 0 HB3 PRO A 43 24.985 -1.611 19.726 1.00 1.00 H new ATOM 0 HG2 PRO A 43 26.229 -3.954 19.905 1.00 1.00 H new ATOM 0 HG3 PRO A 43 24.567 -3.901 19.349 1.00 1.00 H new ATOM 0 HD2 PRO A 43 27.103 -4.213 17.693 1.00 1.00 H new ATOM 0 HD3 PRO A 43 25.579 -5.062 17.523 1.00 1.00 H new TER 714 PRO A 43