USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 345 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 GLY N :NH3+ 175:sc= 1.21 (180deg=1.15) USER MOD Single : A 2 SER OG : rot -121:sc= 1.08 USER MOD Single : A 11 GLN : amide:sc= -2.14! C(o=-2.1!,f=-6.8!) USER MOD Single : A 17 SER OG : rot 76:sc= 1.2 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl -158:sc= -0.239 (180deg=-0.971) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 37 SER OG : rot 18:sc= 0.645 USER MOD Single : A 38 MET CE :methyl -163:sc=-0.00914 (180deg=-0.628) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.434 -2.003 0.210 1.00 0.00 N ATOM 2 CA GLY A 1 -12.712 -1.721 1.477 1.00 0.00 C ATOM 3 C GLY A 1 -13.652 -1.279 2.576 1.00 0.00 C ATOM 4 O GLY A 1 -13.697 -1.878 3.650 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.747 -2.221 -0.540 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.068 -2.816 0.345 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.993 -1.170 -0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.176 -2.615 1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.965 -0.946 1.304 1.00 0.00 H new ATOM 10 N SER A 2 -14.405 -0.224 2.308 1.00 0.00 N ATOM 11 CA SER A 2 -15.378 0.286 3.258 1.00 0.00 C ATOM 12 C SER A 2 -16.441 1.093 2.513 1.00 0.00 C ATOM 13 O SER A 2 -17.470 0.546 2.110 1.00 0.00 O ATOM 14 CB SER A 2 -14.677 1.117 4.341 1.00 0.00 C ATOM 15 OG SER A 2 -15.595 1.616 5.297 1.00 0.00 O ATOM 0 H SER A 2 -14.359 0.298 1.433 1.00 0.00 H new ATOM 0 HA SER A 2 -15.876 -0.543 3.761 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.928 0.504 4.842 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.148 1.949 3.876 1.00 0.00 H new ATOM 0 HG SER A 2 -15.547 2.595 5.316 1.00 0.00 H new ATOM 21 N LEU A 3 -16.189 2.378 2.299 1.00 0.00 N ATOM 22 CA LEU A 3 -17.068 3.194 1.480 1.00 0.00 C ATOM 23 C LEU A 3 -16.299 3.707 0.270 1.00 0.00 C ATOM 24 O LEU A 3 -16.146 2.992 -0.717 1.00 0.00 O ATOM 25 CB LEU A 3 -17.665 4.370 2.274 1.00 0.00 C ATOM 26 CG LEU A 3 -18.844 4.033 3.199 1.00 0.00 C ATOM 27 CD1 LEU A 3 -18.395 3.205 4.392 1.00 0.00 C ATOM 28 CD2 LEU A 3 -19.523 5.309 3.671 1.00 0.00 C ATOM 0 H LEU A 3 -15.384 2.874 2.681 1.00 0.00 H new ATOM 0 HA LEU A 3 -17.901 2.573 1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -16.873 4.814 2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -17.992 5.131 1.566 1.00 0.00 H new ATOM 0 HG LEU A 3 -19.557 3.438 2.628 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.254 2.984 5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -17.953 2.272 4.042 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.655 3.764 4.965 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -20.357 5.057 4.326 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.806 5.922 4.217 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -19.894 5.864 2.809 1.00 0.00 H new ATOM 40 N ASP A 4 -15.797 4.934 0.366 1.00 0.00 N ATOM 41 CA ASP A 4 -14.964 5.516 -0.680 1.00 0.00 C ATOM 42 C ASP A 4 -13.978 6.490 -0.073 1.00 0.00 C ATOM 43 O ASP A 4 -12.796 6.415 -0.343 1.00 0.00 O ATOM 44 CB ASP A 4 -15.802 6.266 -1.720 1.00 0.00 C ATOM 45 CG ASP A 4 -16.685 5.376 -2.567 1.00 0.00 C ATOM 46 OD1 ASP A 4 -16.183 4.772 -3.539 1.00 0.00 O ATOM 47 OD2 ASP A 4 -17.897 5.293 -2.274 1.00 0.00 O ATOM 0 H ASP A 4 -15.955 5.549 1.165 1.00 0.00 H new ATOM 0 HA ASP A 4 -14.442 4.695 -1.171 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.428 6.997 -1.207 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -15.133 6.824 -2.375 1.00 0.00 H new ATOM 52 N GLU A 5 -14.477 7.409 0.746 1.00 0.00 N ATOM 53 CA GLU A 5 -13.625 8.408 1.391 1.00 0.00 C ATOM 54 C GLU A 5 -12.560 7.734 2.247 1.00 0.00 C ATOM 55 O GLU A 5 -11.386 8.104 2.210 1.00 0.00 O ATOM 56 CB GLU A 5 -14.472 9.344 2.249 1.00 0.00 C ATOM 57 CG GLU A 5 -13.683 10.477 2.877 1.00 0.00 C ATOM 58 CD GLU A 5 -14.555 11.378 3.719 1.00 0.00 C ATOM 59 OE1 GLU A 5 -15.301 12.193 3.141 1.00 0.00 O ATOM 60 OE2 GLU A 5 -14.508 11.265 4.963 1.00 0.00 O ATOM 0 H GLU A 5 -15.467 7.485 0.981 1.00 0.00 H new ATOM 0 HA GLU A 5 -13.127 8.990 0.615 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.268 9.764 1.635 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.951 8.765 3.039 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -12.886 10.064 3.495 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.206 11.065 2.092 1.00 0.00 H new ATOM 67 N ASP A 6 -12.980 6.732 3.003 1.00 0.00 N ATOM 68 CA ASP A 6 -12.066 5.951 3.824 1.00 0.00 C ATOM 69 C ASP A 6 -11.163 5.101 2.945 1.00 0.00 C ATOM 70 O ASP A 6 -9.994 4.884 3.256 1.00 0.00 O ATOM 71 CB ASP A 6 -12.838 5.073 4.819 1.00 0.00 C ATOM 72 CG ASP A 6 -14.101 4.454 4.236 1.00 0.00 C ATOM 73 OD1 ASP A 6 -14.111 4.101 3.040 1.00 0.00 O ATOM 74 OD2 ASP A 6 -15.099 4.333 4.979 1.00 0.00 O ATOM 0 H ASP A 6 -13.955 6.438 3.066 1.00 0.00 H new ATOM 0 HA ASP A 6 -11.444 6.640 4.396 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -12.183 4.276 5.172 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -13.106 5.674 5.688 1.00 0.00 H new ATOM 79 N GLU A 7 -11.713 4.633 1.841 1.00 0.00 N ATOM 80 CA GLU A 7 -10.935 3.901 0.857 1.00 0.00 C ATOM 81 C GLU A 7 -9.898 4.806 0.191 1.00 0.00 C ATOM 82 O GLU A 7 -8.763 4.391 -0.033 1.00 0.00 O ATOM 83 CB GLU A 7 -11.858 3.245 -0.175 1.00 0.00 C ATOM 84 CG GLU A 7 -12.587 2.040 0.395 1.00 0.00 C ATOM 85 CD GLU A 7 -13.210 1.153 -0.663 1.00 0.00 C ATOM 86 OE1 GLU A 7 -12.646 1.043 -1.769 1.00 0.00 O ATOM 87 OE2 GLU A 7 -14.254 0.525 -0.374 1.00 0.00 O ATOM 0 H GLU A 7 -12.698 4.746 1.602 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.389 3.109 1.369 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.586 3.976 -0.526 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.272 2.937 -1.041 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.888 1.449 0.987 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.367 2.385 1.074 1.00 0.00 H new ATOM 94 N GLU A 8 -10.283 6.046 -0.094 1.00 0.00 N ATOM 95 CA GLU A 8 -9.362 7.036 -0.636 1.00 0.00 C ATOM 96 C GLU A 8 -8.302 7.389 0.392 1.00 0.00 C ATOM 97 O GLU A 8 -7.178 7.726 0.039 1.00 0.00 O ATOM 98 CB GLU A 8 -10.109 8.302 -1.064 1.00 0.00 C ATOM 99 CG GLU A 8 -10.976 8.113 -2.296 1.00 0.00 C ATOM 100 CD GLU A 8 -11.669 9.392 -2.722 1.00 0.00 C ATOM 101 OE1 GLU A 8 -10.980 10.308 -3.227 1.00 0.00 O ATOM 102 OE2 GLU A 8 -12.905 9.484 -2.568 1.00 0.00 O ATOM 0 H GLU A 8 -11.234 6.390 0.043 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.881 6.603 -1.513 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.735 8.640 -0.238 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.384 9.092 -1.259 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.360 7.747 -3.117 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.725 7.348 -2.095 1.00 0.00 H new ATOM 109 N ASP A 9 -8.676 7.328 1.665 1.00 0.00 N ATOM 110 CA ASP A 9 -7.730 7.545 2.757 1.00 0.00 C ATOM 111 C ASP A 9 -6.706 6.419 2.806 1.00 0.00 C ATOM 112 O ASP A 9 -5.503 6.661 2.909 1.00 0.00 O ATOM 113 CB ASP A 9 -8.463 7.642 4.098 1.00 0.00 C ATOM 114 CG ASP A 9 -7.510 7.667 5.276 1.00 0.00 C ATOM 115 OD1 ASP A 9 -6.833 8.697 5.477 1.00 0.00 O ATOM 116 OD2 ASP A 9 -7.428 6.656 6.007 1.00 0.00 O ATOM 0 H ASP A 9 -9.629 7.130 1.968 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.212 8.486 2.574 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.075 8.544 4.110 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.141 6.795 4.201 1.00 0.00 H new ATOM 121 N LEU A 10 -7.198 5.191 2.713 1.00 0.00 N ATOM 122 CA LEU A 10 -6.340 4.015 2.707 1.00 0.00 C ATOM 123 C LEU A 10 -5.428 4.045 1.480 1.00 0.00 C ATOM 124 O LEU A 10 -4.213 3.888 1.596 1.00 0.00 O ATOM 125 CB LEU A 10 -7.206 2.741 2.732 1.00 0.00 C ATOM 126 CG LEU A 10 -6.493 1.437 3.120 1.00 0.00 C ATOM 127 CD1 LEU A 10 -5.638 0.908 1.978 1.00 0.00 C ATOM 128 CD2 LEU A 10 -5.648 1.656 4.364 1.00 0.00 C ATOM 0 H LEU A 10 -8.194 4.983 2.640 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.709 4.014 3.596 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.029 2.901 3.429 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.647 2.608 1.744 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.254 0.686 3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.148 -0.015 2.288 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.270 0.711 1.112 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.883 1.649 1.715 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.146 0.726 4.631 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.903 2.427 4.167 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.288 1.973 5.187 1.00 0.00 H new ATOM 140 N GLN A 11 -6.019 4.276 0.312 1.00 0.00 N ATOM 141 CA GLN A 11 -5.255 4.377 -0.931 1.00 0.00 C ATOM 142 C GLN A 11 -4.278 5.550 -0.872 1.00 0.00 C ATOM 143 O GLN A 11 -3.194 5.495 -1.455 1.00 0.00 O ATOM 144 CB GLN A 11 -6.201 4.529 -2.129 1.00 0.00 C ATOM 145 CG GLN A 11 -7.071 3.302 -2.374 1.00 0.00 C ATOM 146 CD GLN A 11 -6.318 2.152 -3.016 1.00 0.00 C ATOM 147 OE1 GLN A 11 -5.104 2.026 -2.873 1.00 0.00 O ATOM 148 NE2 GLN A 11 -7.044 1.287 -3.708 1.00 0.00 N ATOM 0 H GLN A 11 -7.025 4.397 0.198 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.680 3.459 -1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.844 5.394 -1.967 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.612 4.732 -3.024 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.491 2.968 -1.425 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.909 3.581 -3.013 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.050 1.427 -3.804 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.597 0.481 -4.145 1.00 0.00 H new ATOM 157 N ARG A 12 -4.665 6.598 -0.155 1.00 0.00 N ATOM 158 CA ARG A 12 -3.793 7.744 0.058 1.00 0.00 C ATOM 159 C ARG A 12 -2.567 7.320 0.845 1.00 0.00 C ATOM 160 O ARG A 12 -1.449 7.563 0.417 1.00 0.00 O ATOM 161 CB ARG A 12 -4.527 8.866 0.799 1.00 0.00 C ATOM 162 CG ARG A 12 -3.656 10.073 1.099 1.00 0.00 C ATOM 163 CD ARG A 12 -3.049 10.654 -0.168 1.00 0.00 C ATOM 164 NE ARG A 12 -4.057 11.217 -1.065 1.00 0.00 N ATOM 165 CZ ARG A 12 -3.760 11.986 -2.112 1.00 0.00 C ATOM 166 NH1 ARG A 12 -2.489 12.213 -2.429 1.00 0.00 N ATOM 167 NH2 ARG A 12 -4.731 12.507 -2.853 1.00 0.00 N ATOM 0 H ARG A 12 -5.580 6.677 0.289 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.486 8.124 -0.916 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.381 9.185 0.202 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.922 8.473 1.736 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.251 10.836 1.601 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.860 9.786 1.786 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.332 11.430 0.099 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.495 9.875 -0.692 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.039 11.010 -0.880 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.742 11.799 -1.871 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.260 12.801 -3.230 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.706 12.319 -2.621 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.502 13.095 -3.654 1.00 0.00 H new ATOM 181 N ALA A 13 -2.788 6.681 1.987 1.00 0.00 N ATOM 182 CA ALA A 13 -1.698 6.162 2.806 1.00 0.00 C ATOM 183 C ALA A 13 -0.780 5.256 1.990 1.00 0.00 C ATOM 184 O ALA A 13 0.440 5.265 2.170 1.00 0.00 O ATOM 185 CB ALA A 13 -2.255 5.409 4.005 1.00 0.00 C ATOM 0 H ALA A 13 -3.718 6.509 2.369 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.108 7.007 3.161 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.432 5.026 4.609 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -2.864 6.083 4.607 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.869 4.577 3.659 1.00 0.00 H new ATOM 191 N LEU A 14 -1.370 4.482 1.085 1.00 0.00 N ATOM 192 CA LEU A 14 -0.595 3.601 0.220 1.00 0.00 C ATOM 193 C LEU A 14 0.267 4.411 -0.749 1.00 0.00 C ATOM 194 O LEU A 14 1.483 4.233 -0.811 1.00 0.00 O ATOM 195 CB LEU A 14 -1.515 2.666 -0.573 1.00 0.00 C ATOM 196 CG LEU A 14 -2.410 1.745 0.260 1.00 0.00 C ATOM 197 CD1 LEU A 14 -3.179 0.803 -0.648 1.00 0.00 C ATOM 198 CD2 LEU A 14 -1.587 0.955 1.266 1.00 0.00 C ATOM 0 H LEU A 14 -2.378 4.447 0.932 1.00 0.00 H new ATOM 0 HA LEU A 14 0.055 3.002 0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.151 3.274 -1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.898 2.048 -1.226 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.119 2.362 0.811 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.812 0.152 -0.045 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.800 1.382 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.478 0.197 -1.221 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.245 0.308 1.846 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.853 0.347 0.738 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.073 1.644 1.936 1.00 0.00 H new ATOM 210 N ALA A 15 -0.367 5.322 -1.484 1.00 0.00 N ATOM 211 CA ALA A 15 0.337 6.148 -2.462 1.00 0.00 C ATOM 212 C ALA A 15 1.329 7.071 -1.765 1.00 0.00 C ATOM 213 O ALA A 15 2.382 7.405 -2.309 1.00 0.00 O ATOM 214 CB ALA A 15 -0.657 6.956 -3.283 1.00 0.00 C ATOM 0 H ALA A 15 -1.368 5.507 -1.421 1.00 0.00 H new ATOM 0 HA ALA A 15 0.891 5.494 -3.135 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.119 7.567 -4.008 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.331 6.279 -3.808 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.235 7.602 -2.622 1.00 0.00 H new ATOM 220 N LEU A 16 0.977 7.469 -0.554 1.00 0.00 N ATOM 221 CA LEU A 16 1.843 8.271 0.292 1.00 0.00 C ATOM 222 C LEU A 16 3.130 7.497 0.576 1.00 0.00 C ATOM 223 O LEU A 16 4.233 7.985 0.336 1.00 0.00 O ATOM 224 CB LEU A 16 1.093 8.592 1.589 1.00 0.00 C ATOM 225 CG LEU A 16 1.614 9.770 2.408 1.00 0.00 C ATOM 226 CD1 LEU A 16 0.537 10.227 3.379 1.00 0.00 C ATOM 227 CD2 LEU A 16 2.863 9.378 3.176 1.00 0.00 C ATOM 0 H LEU A 16 0.078 7.243 -0.129 1.00 0.00 H new ATOM 0 HA LEU A 16 2.111 9.205 -0.202 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.050 8.786 1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.110 7.704 2.221 1.00 0.00 H new ATOM 0 HG LEU A 16 1.867 10.584 1.729 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.908 11.068 3.964 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.348 10.535 2.822 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.278 9.406 4.048 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.218 10.232 3.753 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.631 8.554 3.851 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.638 9.066 2.476 1.00 0.00 H new ATOM 239 N SER A 17 2.965 6.274 1.056 1.00 0.00 N ATOM 240 CA SER A 17 4.085 5.379 1.317 1.00 0.00 C ATOM 241 C SER A 17 4.911 5.136 0.052 1.00 0.00 C ATOM 242 O SER A 17 6.111 4.850 0.128 1.00 0.00 O ATOM 243 CB SER A 17 3.562 4.050 1.864 1.00 0.00 C ATOM 244 OG SER A 17 2.843 4.247 3.071 1.00 0.00 O ATOM 0 H SER A 17 2.053 5.873 1.276 1.00 0.00 H new ATOM 0 HA SER A 17 4.735 5.850 2.055 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.916 3.577 1.124 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.396 3.371 2.040 1.00 0.00 H new ATOM 0 HG SER A 17 1.958 4.615 2.868 1.00 0.00 H new ATOM 250 N ARG A 18 4.264 5.248 -1.105 1.00 0.00 N ATOM 251 CA ARG A 18 4.937 5.064 -2.387 1.00 0.00 C ATOM 252 C ARG A 18 5.896 6.213 -2.657 1.00 0.00 C ATOM 253 O ARG A 18 7.086 5.995 -2.881 1.00 0.00 O ATOM 254 CB ARG A 18 3.925 4.973 -3.536 1.00 0.00 C ATOM 255 CG ARG A 18 2.980 3.786 -3.448 1.00 0.00 C ATOM 256 CD ARG A 18 3.728 2.466 -3.499 1.00 0.00 C ATOM 257 NE ARG A 18 4.568 2.365 -4.691 1.00 0.00 N ATOM 258 CZ ARG A 18 5.738 1.729 -4.732 1.00 0.00 C ATOM 259 NH1 ARG A 18 6.161 1.027 -3.688 1.00 0.00 N ATOM 260 NH2 ARG A 18 6.474 1.773 -5.832 1.00 0.00 N ATOM 0 H ARG A 18 3.270 5.466 -1.181 1.00 0.00 H new ATOM 0 HA ARG A 18 5.495 4.129 -2.332 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.336 5.890 -3.559 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.469 4.920 -4.479 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.408 3.844 -2.522 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.264 3.830 -4.268 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.347 2.364 -2.608 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.014 1.643 -3.486 1.00 0.00 H new ATOM 0 HE ARG A 18 4.237 2.810 -5.547 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.589 0.971 -2.845 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.058 0.543 -3.728 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.145 2.293 -6.645 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.370 1.287 -5.866 1.00 0.00 H new ATOM 274 N GLN A 19 5.376 7.434 -2.615 1.00 0.00 N ATOM 275 CA GLN A 19 6.177 8.615 -2.917 1.00 0.00 C ATOM 276 C GLN A 19 7.229 8.866 -1.840 1.00 0.00 C ATOM 277 O GLN A 19 8.264 9.474 -2.116 1.00 0.00 O ATOM 278 CB GLN A 19 5.290 9.852 -3.094 1.00 0.00 C ATOM 279 CG GLN A 19 4.333 10.098 -1.940 1.00 0.00 C ATOM 280 CD GLN A 19 3.552 11.386 -2.097 1.00 0.00 C ATOM 281 OE1 GLN A 19 3.970 12.443 -1.630 1.00 0.00 O ATOM 282 NE2 GLN A 19 2.423 11.318 -2.778 1.00 0.00 N ATOM 0 H GLN A 19 4.405 7.632 -2.375 1.00 0.00 H new ATOM 0 HA GLN A 19 6.694 8.424 -3.857 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.927 10.728 -3.217 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.714 9.745 -4.013 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.637 9.262 -1.865 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.895 10.130 -1.007 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.106 10.423 -3.152 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.868 12.160 -2.931 1.00 0.00 H new ATOM 291 N GLU A 20 6.961 8.402 -0.619 1.00 0.00 N ATOM 292 CA GLU A 20 7.927 8.513 0.471 1.00 0.00 C ATOM 293 C GLU A 20 9.223 7.782 0.141 1.00 0.00 C ATOM 294 O GLU A 20 10.305 8.370 0.169 1.00 0.00 O ATOM 295 CB GLU A 20 7.358 7.943 1.771 1.00 0.00 C ATOM 296 CG GLU A 20 6.411 8.876 2.501 1.00 0.00 C ATOM 297 CD GLU A 20 6.123 8.401 3.910 1.00 0.00 C ATOM 298 OE1 GLU A 20 5.485 7.343 4.073 1.00 0.00 O ATOM 299 OE2 GLU A 20 6.561 9.074 4.866 1.00 0.00 O ATOM 0 H GLU A 20 6.085 7.947 -0.362 1.00 0.00 H new ATOM 0 HA GLU A 20 8.136 9.575 0.600 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.833 7.014 1.548 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.184 7.691 2.435 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.843 9.876 2.536 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.476 8.952 1.945 1.00 0.00 H new ATOM 306 N ILE A 21 9.111 6.500 -0.172 1.00 0.00 N ATOM 307 CA ILE A 21 10.288 5.671 -0.370 1.00 0.00 C ATOM 308 C ILE A 21 10.358 5.123 -1.794 1.00 0.00 C ATOM 309 O ILE A 21 11.084 5.662 -2.633 1.00 0.00 O ATOM 310 CB ILE A 21 10.328 4.494 0.635 1.00 0.00 C ATOM 311 CG1 ILE A 21 10.279 5.017 2.073 1.00 0.00 C ATOM 312 CG2 ILE A 21 11.577 3.647 0.424 1.00 0.00 C ATOM 313 CD1 ILE A 21 11.489 5.833 2.460 1.00 0.00 C ATOM 0 H ILE A 21 8.222 6.014 -0.294 1.00 0.00 H new ATOM 0 HA ILE A 21 11.152 6.313 -0.198 1.00 0.00 H new ATOM 0 HB ILE A 21 9.453 3.867 0.461 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.384 5.627 2.199 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.187 4.172 2.755 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.585 2.826 1.141 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.577 3.245 -0.589 1.00 0.00 H new ATOM 0 HG23 ILE A 21 12.464 4.264 0.569 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.386 6.170 3.491 1.00 0.00 H new ATOM 0 HD12 ILE A 21 12.386 5.221 2.367 1.00 0.00 H new ATOM 0 HD13 ILE A 21 11.570 6.698 1.802 1.00 0.00 H new ATOM 325 N ASP A 22 9.567 4.084 -2.060 1.00 0.00 N ATOM 326 CA ASP A 22 9.665 3.313 -3.303 1.00 0.00 C ATOM 327 C ASP A 22 11.094 2.820 -3.507 1.00 0.00 C ATOM 328 O ASP A 22 11.916 3.480 -4.145 1.00 0.00 O ATOM 329 CB ASP A 22 9.198 4.122 -4.515 1.00 0.00 C ATOM 330 CG ASP A 22 9.293 3.332 -5.808 1.00 0.00 C ATOM 331 OD1 ASP A 22 9.206 2.083 -5.763 1.00 0.00 O ATOM 332 OD2 ASP A 22 9.457 3.957 -6.880 1.00 0.00 O ATOM 0 H ASP A 22 8.842 3.752 -1.424 1.00 0.00 H new ATOM 0 HA ASP A 22 9.001 2.453 -3.211 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.167 4.440 -4.361 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.801 5.026 -4.599 1.00 0.00 H new ATOM 337 N MET A 23 11.376 1.656 -2.949 1.00 0.00 N ATOM 338 CA MET A 23 12.714 1.095 -2.960 1.00 0.00 C ATOM 339 C MET A 23 12.615 -0.379 -2.583 1.00 0.00 C ATOM 340 O MET A 23 11.508 -0.870 -2.356 1.00 0.00 O ATOM 341 CB MET A 23 13.595 1.863 -1.968 1.00 0.00 C ATOM 342 CG MET A 23 15.065 1.884 -2.334 1.00 0.00 C ATOM 343 SD MET A 23 16.047 2.882 -1.198 1.00 0.00 S ATOM 344 CE MET A 23 15.289 4.494 -1.403 1.00 0.00 C ATOM 0 H MET A 23 10.684 1.074 -2.476 1.00 0.00 H new ATOM 0 HA MET A 23 13.166 1.182 -3.948 1.00 0.00 H new ATOM 0 HB2 MET A 23 13.234 2.889 -1.897 1.00 0.00 H new ATOM 0 HB3 MET A 23 13.484 1.417 -0.979 1.00 0.00 H new ATOM 0 HG2 MET A 23 15.449 0.864 -2.341 1.00 0.00 H new ATOM 0 HG3 MET A 23 15.178 2.274 -3.346 1.00 0.00 H new ATOM 0 HE1 MET A 23 15.992 5.268 -1.095 1.00 0.00 H new ATOM 0 HE2 MET A 23 15.023 4.641 -2.450 1.00 0.00 H new ATOM 0 HE3 MET A 23 14.391 4.554 -0.789 1.00 0.00 H new ATOM 354 N GLU A 24 13.736 -1.083 -2.501 1.00 0.00 N ATOM 355 CA GLU A 24 13.701 -2.506 -2.183 1.00 0.00 C ATOM 356 C GLU A 24 14.704 -2.870 -1.092 1.00 0.00 C ATOM 357 O GLU A 24 15.649 -3.630 -1.314 1.00 0.00 O ATOM 358 CB GLU A 24 13.927 -3.342 -3.445 1.00 0.00 C ATOM 359 CG GLU A 24 12.687 -3.433 -4.323 1.00 0.00 C ATOM 360 CD GLU A 24 12.952 -4.063 -5.672 1.00 0.00 C ATOM 361 OE1 GLU A 24 13.291 -5.263 -5.723 1.00 0.00 O ATOM 362 OE2 GLU A 24 12.801 -3.357 -6.694 1.00 0.00 O ATOM 0 H GLU A 24 14.670 -0.700 -2.648 1.00 0.00 H new ATOM 0 HA GLU A 24 12.710 -2.734 -1.791 1.00 0.00 H new ATOM 0 HB2 GLU A 24 14.744 -2.907 -4.022 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.238 -4.347 -3.159 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.924 -4.013 -3.803 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.281 -2.432 -4.471 1.00 0.00 H new ATOM 369 N ASP A 25 14.485 -2.309 0.087 1.00 0.00 N ATOM 370 CA ASP A 25 15.246 -2.671 1.273 1.00 0.00 C ATOM 371 C ASP A 25 14.314 -3.288 2.311 1.00 0.00 C ATOM 372 O ASP A 25 13.180 -3.642 1.990 1.00 0.00 O ATOM 373 CB ASP A 25 15.974 -1.462 1.866 1.00 0.00 C ATOM 374 CG ASP A 25 15.048 -0.313 2.202 1.00 0.00 C ATOM 375 OD1 ASP A 25 14.279 -0.426 3.181 1.00 0.00 O ATOM 376 OD2 ASP A 25 15.089 0.707 1.487 1.00 0.00 O ATOM 0 H ASP A 25 13.777 -1.592 0.249 1.00 0.00 H new ATOM 0 HA ASP A 25 16.003 -3.400 0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 25 16.501 -1.771 2.769 1.00 0.00 H new ATOM 0 HB3 ASP A 25 16.728 -1.117 1.158 1.00 0.00 H new ATOM 381 N GLU A 26 14.786 -3.402 3.550 1.00 0.00 N ATOM 382 CA GLU A 26 14.034 -4.080 4.606 1.00 0.00 C ATOM 383 C GLU A 26 12.676 -3.417 4.860 1.00 0.00 C ATOM 384 O GLU A 26 11.644 -4.086 4.858 1.00 0.00 O ATOM 385 CB GLU A 26 14.844 -4.112 5.903 1.00 0.00 C ATOM 386 CG GLU A 26 16.180 -4.827 5.775 1.00 0.00 C ATOM 387 CD GLU A 26 16.036 -6.261 5.309 1.00 0.00 C ATOM 388 OE1 GLU A 26 15.691 -7.131 6.135 1.00 0.00 O ATOM 389 OE2 GLU A 26 16.278 -6.528 4.117 1.00 0.00 O ATOM 0 H GLU A 26 15.688 -3.033 3.849 1.00 0.00 H new ATOM 0 HA GLU A 26 13.851 -5.099 4.266 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.020 -3.089 6.236 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.253 -4.601 6.677 1.00 0.00 H new ATOM 0 HG2 GLU A 26 16.812 -4.283 5.073 1.00 0.00 H new ATOM 0 HG3 GLU A 26 16.689 -4.812 6.739 1.00 0.00 H new ATOM 396 N GLU A 27 12.673 -2.107 5.079 1.00 0.00 N ATOM 397 CA GLU A 27 11.432 -1.394 5.357 1.00 0.00 C ATOM 398 C GLU A 27 10.711 -1.056 4.069 1.00 0.00 C ATOM 399 O GLU A 27 9.481 -0.969 4.026 1.00 0.00 O ATOM 400 CB GLU A 27 11.686 -0.128 6.164 1.00 0.00 C ATOM 401 CG GLU A 27 12.112 -0.409 7.590 1.00 0.00 C ATOM 402 CD GLU A 27 12.163 0.842 8.433 1.00 0.00 C ATOM 403 OE1 GLU A 27 11.113 1.500 8.593 1.00 0.00 O ATOM 404 OE2 GLU A 27 13.252 1.172 8.948 1.00 0.00 O ATOM 0 H GLU A 27 13.508 -1.521 5.070 1.00 0.00 H new ATOM 0 HA GLU A 27 10.801 -2.053 5.953 1.00 0.00 H new ATOM 0 HB2 GLU A 27 12.458 0.462 5.670 1.00 0.00 H new ATOM 0 HB3 GLU A 27 10.780 0.477 6.174 1.00 0.00 H new ATOM 0 HG2 GLU A 27 11.418 -1.119 8.040 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.094 -0.882 7.586 1.00 0.00 H new ATOM 411 N ALA A 28 11.487 -0.872 3.019 1.00 0.00 N ATOM 412 CA ALA A 28 10.943 -0.603 1.709 1.00 0.00 C ATOM 413 C ALA A 28 10.153 -1.801 1.191 1.00 0.00 C ATOM 414 O ALA A 28 9.278 -1.656 0.341 1.00 0.00 O ATOM 415 CB ALA A 28 12.060 -0.246 0.761 1.00 0.00 C ATOM 0 H ALA A 28 12.506 -0.905 3.052 1.00 0.00 H new ATOM 0 HA ALA A 28 10.255 0.240 1.779 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.648 -0.043 -0.227 1.00 0.00 H new ATOM 0 HB2 ALA A 28 12.578 0.640 1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.763 -1.077 0.697 1.00 0.00 H new ATOM 421 N ASP A 29 10.462 -2.984 1.716 1.00 0.00 N ATOM 422 CA ASP A 29 9.706 -4.192 1.398 1.00 0.00 C ATOM 423 C ASP A 29 8.252 -4.029 1.819 1.00 0.00 C ATOM 424 O ASP A 29 7.336 -4.499 1.140 1.00 0.00 O ATOM 425 CB ASP A 29 10.317 -5.412 2.090 1.00 0.00 C ATOM 426 CG ASP A 29 9.456 -6.653 1.945 1.00 0.00 C ATOM 427 OD1 ASP A 29 9.386 -7.216 0.832 1.00 0.00 O ATOM 428 OD2 ASP A 29 8.847 -7.074 2.949 1.00 0.00 O ATOM 0 H ASP A 29 11.234 -3.132 2.366 1.00 0.00 H new ATOM 0 HA ASP A 29 9.749 -4.348 0.320 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.304 -5.607 1.671 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.458 -5.193 3.148 1.00 0.00 H new ATOM 433 N LEU A 30 8.040 -3.345 2.935 1.00 0.00 N ATOM 434 CA LEU A 30 6.691 -3.029 3.386 1.00 0.00 C ATOM 435 C LEU A 30 6.026 -2.094 2.387 1.00 0.00 C ATOM 436 O LEU A 30 4.862 -2.263 2.044 1.00 0.00 O ATOM 437 CB LEU A 30 6.692 -2.388 4.783 1.00 0.00 C ATOM 438 CG LEU A 30 6.959 -3.338 5.962 1.00 0.00 C ATOM 439 CD1 LEU A 30 8.396 -3.833 5.959 1.00 0.00 C ATOM 440 CD2 LEU A 30 6.633 -2.649 7.279 1.00 0.00 C ATOM 0 H LEU A 30 8.782 -2.999 3.543 1.00 0.00 H new ATOM 0 HA LEU A 30 6.131 -3.962 3.452 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.446 -1.601 4.799 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.726 -1.908 4.941 1.00 0.00 H new ATOM 0 HG LEU A 30 6.309 -4.206 5.849 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.552 -4.502 6.805 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.594 -4.369 5.031 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.074 -2.983 6.039 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.827 -3.333 8.105 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.256 -1.761 7.389 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.583 -2.358 7.287 1.00 0.00 H new ATOM 452 N ARG A 31 6.796 -1.132 1.889 1.00 0.00 N ATOM 453 CA ARG A 31 6.297 -0.179 0.901 1.00 0.00 C ATOM 454 C ARG A 31 5.964 -0.904 -0.405 1.00 0.00 C ATOM 455 O ARG A 31 5.059 -0.505 -1.144 1.00 0.00 O ATOM 456 CB ARG A 31 7.342 0.911 0.634 1.00 0.00 C ATOM 457 CG ARG A 31 7.942 1.522 1.891 1.00 0.00 C ATOM 458 CD ARG A 31 6.920 2.322 2.680 1.00 0.00 C ATOM 459 NE ARG A 31 7.497 2.892 3.898 1.00 0.00 N ATOM 460 CZ ARG A 31 7.225 4.117 4.349 1.00 0.00 C ATOM 461 NH1 ARG A 31 6.378 4.896 3.688 1.00 0.00 N ATOM 462 NH2 ARG A 31 7.796 4.555 5.463 1.00 0.00 N ATOM 0 H ARG A 31 7.771 -0.991 2.154 1.00 0.00 H new ATOM 0 HA ARG A 31 5.394 0.287 1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.145 0.488 0.030 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.882 1.703 0.043 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.347 0.730 2.521 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.775 2.169 1.617 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.525 3.123 2.055 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.080 1.679 2.942 1.00 0.00 H new ATOM 0 HE ARG A 31 8.147 2.317 4.435 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.934 4.558 2.834 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.171 5.833 4.034 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.443 3.955 5.974 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.588 5.492 5.808 1.00 0.00 H new ATOM 476 N ARG A 32 6.713 -1.967 -0.681 1.00 0.00 N ATOM 477 CA ARG A 32 6.477 -2.806 -1.848 1.00 0.00 C ATOM 478 C ARG A 32 5.196 -3.620 -1.657 1.00 0.00 C ATOM 479 O ARG A 32 4.453 -3.860 -2.608 1.00 0.00 O ATOM 480 CB ARG A 32 7.682 -3.726 -2.091 1.00 0.00 C ATOM 481 CG ARG A 32 7.529 -4.644 -3.294 1.00 0.00 C ATOM 482 CD ARG A 32 8.825 -5.375 -3.610 1.00 0.00 C ATOM 483 NE ARG A 32 9.331 -6.134 -2.465 1.00 0.00 N ATOM 484 CZ ARG A 32 10.403 -6.929 -2.509 1.00 0.00 C ATOM 485 NH1 ARG A 32 11.049 -7.119 -3.655 1.00 0.00 N ATOM 486 NH2 ARG A 32 10.818 -7.545 -1.411 1.00 0.00 N ATOM 0 H ARG A 32 7.498 -2.269 -0.104 1.00 0.00 H new ATOM 0 HA ARG A 32 6.352 -2.171 -2.725 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.573 -3.112 -2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.846 -4.334 -1.202 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.739 -5.370 -3.100 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.219 -4.060 -4.161 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.662 -6.053 -4.448 1.00 0.00 H new ATOM 0 HD3 ARG A 32 9.578 -4.653 -3.926 1.00 0.00 H new ATOM 0 HE ARG A 32 8.834 -6.050 -1.578 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.726 -6.657 -4.505 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.867 -7.727 -3.684 1.00 0.00 H new ATOM 0 HH21 ARG A 32 10.318 -7.412 -0.532 1.00 0.00 H new ATOM 0 HH22 ARG A 32 11.637 -8.152 -1.445 1.00 0.00 H new ATOM 500 N ALA A 33 4.928 -4.015 -0.416 1.00 0.00 N ATOM 501 CA ALA A 33 3.683 -4.703 -0.088 1.00 0.00 C ATOM 502 C ALA A 33 2.499 -3.763 -0.275 1.00 0.00 C ATOM 503 O ALA A 33 1.407 -4.187 -0.650 1.00 0.00 O ATOM 504 CB ALA A 33 3.723 -5.239 1.333 1.00 0.00 C ATOM 0 H ALA A 33 5.554 -3.871 0.377 1.00 0.00 H new ATOM 0 HA ALA A 33 3.566 -5.550 -0.765 1.00 0.00 H new ATOM 0 HB1 ALA A 33 2.785 -5.748 1.556 1.00 0.00 H new ATOM 0 HB2 ALA A 33 4.550 -5.942 1.434 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.862 -4.412 2.030 1.00 0.00 H new ATOM 510 N ILE A 34 2.744 -2.480 -0.025 1.00 0.00 N ATOM 511 CA ILE A 34 1.750 -1.437 -0.248 1.00 0.00 C ATOM 512 C ILE A 34 1.455 -1.322 -1.740 1.00 0.00 C ATOM 513 O ILE A 34 0.310 -1.112 -2.153 1.00 0.00 O ATOM 514 CB ILE A 34 2.239 -0.075 0.325 1.00 0.00 C ATOM 515 CG1 ILE A 34 1.748 0.125 1.764 1.00 0.00 C ATOM 516 CG2 ILE A 34 1.795 1.090 -0.544 1.00 0.00 C ATOM 517 CD1 ILE A 34 2.259 -0.901 2.750 1.00 0.00 C ATOM 0 H ILE A 34 3.634 -2.136 0.336 1.00 0.00 H new ATOM 0 HA ILE A 34 0.832 -1.706 0.275 1.00 0.00 H new ATOM 0 HB ILE A 34 3.329 -0.101 0.327 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.049 1.117 2.102 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.658 0.103 1.769 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.155 2.024 -0.112 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.205 0.972 -1.547 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.706 1.110 -0.597 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.862 -0.682 3.741 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.936 -1.895 2.441 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.348 -0.866 2.780 1.00 0.00 H new ATOM 529 N GLN A 35 2.496 -1.495 -2.544 1.00 0.00 N ATOM 530 CA GLN A 35 2.353 -1.487 -3.993 1.00 0.00 C ATOM 531 C GLN A 35 1.560 -2.713 -4.445 1.00 0.00 C ATOM 532 O GLN A 35 0.745 -2.641 -5.364 1.00 0.00 O ATOM 533 CB GLN A 35 3.727 -1.470 -4.665 1.00 0.00 C ATOM 534 CG GLN A 35 3.671 -1.289 -6.172 1.00 0.00 C ATOM 535 CD GLN A 35 5.025 -1.464 -6.830 1.00 0.00 C ATOM 536 OE1 GLN A 35 5.864 -2.227 -6.358 1.00 0.00 O ATOM 537 NE2 GLN A 35 5.247 -0.756 -7.923 1.00 0.00 N ATOM 0 H GLN A 35 3.450 -1.643 -2.216 1.00 0.00 H new ATOM 0 HA GLN A 35 1.813 -0.587 -4.287 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.322 -0.665 -4.234 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.243 -2.403 -4.440 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.970 -2.008 -6.595 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.285 -0.296 -6.401 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.524 -0.133 -8.283 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.142 -0.832 -8.407 1.00 0.00 H new ATOM 546 N LEU A 36 1.796 -3.832 -3.771 1.00 0.00 N ATOM 547 CA LEU A 36 1.114 -5.078 -4.070 1.00 0.00 C ATOM 548 C LEU A 36 -0.383 -4.942 -3.784 1.00 0.00 C ATOM 549 O LEU A 36 -1.214 -5.312 -4.612 1.00 0.00 O ATOM 550 CB LEU A 36 1.772 -6.212 -3.253 1.00 0.00 C ATOM 551 CG LEU A 36 1.096 -7.592 -3.279 1.00 0.00 C ATOM 552 CD1 LEU A 36 -0.083 -7.620 -2.322 1.00 0.00 C ATOM 553 CD2 LEU A 36 0.665 -7.976 -4.692 1.00 0.00 C ATOM 0 H LEU A 36 2.465 -3.898 -3.004 1.00 0.00 H new ATOM 0 HA LEU A 36 1.209 -5.323 -5.128 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.795 -6.332 -3.609 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.832 -5.887 -2.214 1.00 0.00 H new ATOM 0 HG LEU A 36 1.826 -8.332 -2.950 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.552 -8.604 -2.351 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.265 -7.414 -1.310 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.809 -6.863 -2.617 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.191 -8.957 -4.674 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.043 -7.238 -5.070 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.539 -8.007 -5.343 1.00 0.00 H new ATOM 565 N SER A 37 -0.718 -4.389 -2.622 1.00 0.00 N ATOM 566 CA SER A 37 -2.112 -4.213 -2.223 1.00 0.00 C ATOM 567 C SER A 37 -2.868 -3.260 -3.155 1.00 0.00 C ATOM 568 O SER A 37 -4.096 -3.174 -3.093 1.00 0.00 O ATOM 569 CB SER A 37 -2.188 -3.725 -0.774 1.00 0.00 C ATOM 570 OG SER A 37 -1.265 -2.678 -0.526 1.00 0.00 O ATOM 0 H SER A 37 -0.041 -4.054 -1.937 1.00 0.00 H new ATOM 0 HA SER A 37 -2.599 -5.185 -2.300 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.199 -3.378 -0.559 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.986 -4.556 -0.099 1.00 0.00 H new ATOM 0 HG SER A 37 -0.978 -2.286 -1.377 1.00 0.00 H new ATOM 576 N MET A 38 -2.144 -2.550 -4.015 1.00 0.00 N ATOM 577 CA MET A 38 -2.775 -1.682 -5.003 1.00 0.00 C ATOM 578 C MET A 38 -3.348 -2.505 -6.148 1.00 0.00 C ATOM 579 O MET A 38 -4.337 -2.119 -6.772 1.00 0.00 O ATOM 580 CB MET A 38 -1.782 -0.663 -5.562 1.00 0.00 C ATOM 581 CG MET A 38 -1.465 0.478 -4.615 1.00 0.00 C ATOM 582 SD MET A 38 -0.430 1.739 -5.385 1.00 0.00 S ATOM 583 CE MET A 38 -0.447 2.995 -4.115 1.00 0.00 C ATOM 0 H MET A 38 -1.125 -2.558 -4.048 1.00 0.00 H new ATOM 0 HA MET A 38 -3.580 -1.147 -4.500 1.00 0.00 H new ATOM 0 HB2 MET A 38 -0.855 -1.177 -5.817 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.183 -0.251 -6.488 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.395 0.933 -4.274 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.960 0.085 -3.733 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.119 3.945 -4.538 1.00 0.00 H new ATOM 0 HE2 MET A 38 -1.458 3.102 -3.723 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.226 2.706 -3.308 1.00 0.00 H new ATOM 593 N GLN A 39 -2.726 -3.644 -6.414 1.00 0.00 N ATOM 594 CA GLN A 39 -3.142 -4.509 -7.509 1.00 0.00 C ATOM 595 C GLN A 39 -3.381 -5.925 -7.006 1.00 0.00 C ATOM 596 O GLN A 39 -2.511 -6.793 -7.106 1.00 0.00 O ATOM 597 CB GLN A 39 -2.088 -4.518 -8.614 1.00 0.00 C ATOM 598 CG GLN A 39 -1.885 -3.167 -9.281 1.00 0.00 C ATOM 599 CD GLN A 39 -0.722 -3.166 -10.254 1.00 0.00 C ATOM 600 OE1 GLN A 39 -0.394 -4.191 -10.856 1.00 0.00 O ATOM 601 NE2 GLN A 39 -0.094 -2.013 -10.424 1.00 0.00 N ATOM 0 H GLN A 39 -1.927 -3.992 -5.884 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.074 -4.119 -7.918 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.139 -4.852 -8.195 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.376 -5.247 -9.372 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.796 -2.886 -9.809 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.714 -2.410 -8.516 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.396 -1.187 -9.907 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.691 -1.951 -11.072 1.00 0.00 H new ATOM 610 N GLY A 40 -4.565 -6.150 -6.461 1.00 0.00 N ATOM 611 CA GLY A 40 -4.920 -7.464 -5.959 1.00 0.00 C ATOM 612 C GLY A 40 -5.273 -8.423 -7.076 1.00 0.00 C ATOM 613 O GLY A 40 -6.424 -8.840 -7.216 1.00 0.00 O ATOM 0 H GLY A 40 -5.292 -5.443 -6.356 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.088 -7.869 -5.383 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.766 -7.375 -5.277 1.00 0.00 H new ATOM 617 N SER A 41 -4.285 -8.756 -7.887 1.00 0.00 N ATOM 618 CA SER A 41 -4.486 -9.653 -9.006 1.00 0.00 C ATOM 619 C SER A 41 -3.250 -10.524 -9.210 1.00 0.00 C ATOM 620 O SER A 41 -2.594 -10.474 -10.252 1.00 0.00 O ATOM 621 CB SER A 41 -4.807 -8.849 -10.274 1.00 0.00 C ATOM 622 OG SER A 41 -5.216 -9.694 -11.340 1.00 0.00 O ATOM 0 H SER A 41 -3.329 -8.415 -7.788 1.00 0.00 H new ATOM 0 HA SER A 41 -5.331 -10.307 -8.792 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.595 -8.128 -10.058 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.928 -8.280 -10.577 1.00 0.00 H new ATOM 0 HG SER A 41 -5.414 -9.150 -12.131 1.00 0.00 H new ATOM 628 N SER A 42 -2.924 -11.303 -8.192 1.00 0.00 N ATOM 629 CA SER A 42 -1.833 -12.253 -8.280 1.00 0.00 C ATOM 630 C SER A 42 -2.317 -13.496 -9.016 1.00 0.00 C ATOM 631 O SER A 42 -3.023 -14.328 -8.441 1.00 0.00 O ATOM 632 CB SER A 42 -1.349 -12.614 -6.875 1.00 0.00 C ATOM 633 OG SER A 42 -1.089 -11.445 -6.108 1.00 0.00 O ATOM 0 H SER A 42 -3.403 -11.294 -7.292 1.00 0.00 H new ATOM 0 HA SER A 42 -0.999 -11.815 -8.829 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.101 -13.223 -6.373 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.444 -13.217 -6.942 1.00 0.00 H new ATOM 0 HG SER A 42 -0.783 -11.702 -5.213 1.00 0.00 H new ATOM 639 N ARG A 43 -1.973 -13.602 -10.295 1.00 0.00 N ATOM 640 CA ARG A 43 -2.492 -14.674 -11.134 1.00 0.00 C ATOM 641 C ARG A 43 -1.480 -15.103 -12.195 1.00 0.00 C ATOM 642 O ARG A 43 -1.856 -15.688 -13.214 1.00 0.00 O ATOM 643 CB ARG A 43 -3.788 -14.220 -11.815 1.00 0.00 C ATOM 644 CG ARG A 43 -3.623 -12.968 -12.671 1.00 0.00 C ATOM 645 CD ARG A 43 -4.929 -12.569 -13.335 1.00 0.00 C ATOM 646 NE ARG A 43 -5.418 -13.601 -14.248 1.00 0.00 N ATOM 647 CZ ARG A 43 -6.695 -13.951 -14.362 1.00 0.00 C ATOM 648 NH1 ARG A 43 -7.626 -13.365 -13.617 1.00 0.00 N ATOM 649 NH2 ARG A 43 -7.043 -14.892 -15.229 1.00 0.00 N ATOM 0 H ARG A 43 -1.339 -12.961 -10.771 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.690 -15.532 -10.491 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.163 -15.030 -12.440 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.543 -14.031 -11.052 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.264 -12.147 -12.050 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.865 -13.146 -13.434 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.681 -12.377 -12.569 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.787 -11.638 -13.883 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.736 -14.083 -14.834 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.363 -12.639 -12.950 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.603 -13.641 -13.712 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.332 -15.343 -15.804 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.022 -15.164 -15.320 1.00 0.00 H new ATOM 663 N ASN A 44 -0.205 -14.819 -11.965 1.00 0.00 N ATOM 664 CA ASN A 44 0.825 -15.168 -12.940 1.00 0.00 C ATOM 665 C ASN A 44 2.149 -15.473 -12.252 1.00 0.00 C ATOM 666 O ASN A 44 2.588 -16.624 -12.216 1.00 0.00 O ATOM 667 CB ASN A 44 1.007 -14.042 -13.964 1.00 0.00 C ATOM 668 CG ASN A 44 1.958 -14.426 -15.085 1.00 0.00 C ATOM 669 OD1 ASN A 44 3.160 -14.168 -15.016 1.00 0.00 O ATOM 670 ND2 ASN A 44 1.424 -15.048 -16.124 1.00 0.00 N ATOM 0 H ASN A 44 0.140 -14.355 -11.125 1.00 0.00 H new ATOM 0 HA ASN A 44 0.497 -16.066 -13.464 1.00 0.00 H new ATOM 0 HB2 ASN A 44 0.038 -13.780 -14.388 1.00 0.00 H new ATOM 0 HB3 ASN A 44 1.385 -13.153 -13.459 1.00 0.00 H new ATOM 0 HD21 ASN A 44 2.013 -15.332 -16.906 1.00 0.00 H new ATOM 0 HD22 ASN A 44 0.423 -15.243 -16.142 1.00 0.00 H new ATOM 677 N LEU A 45 2.779 -14.447 -11.698 1.00 0.00 N ATOM 678 CA LEU A 45 4.047 -14.625 -11.011 1.00 0.00 C ATOM 679 C LEU A 45 3.805 -15.212 -9.630 1.00 0.00 C ATOM 680 O LEU A 45 4.249 -16.320 -9.321 1.00 0.00 O ATOM 681 CB LEU A 45 4.784 -13.290 -10.889 1.00 0.00 C ATOM 682 CG LEU A 45 5.054 -12.573 -12.211 1.00 0.00 C ATOM 683 CD1 LEU A 45 5.714 -11.231 -11.960 1.00 0.00 C ATOM 684 CD2 LEU A 45 5.927 -13.431 -13.109 1.00 0.00 C ATOM 0 H LEU A 45 2.434 -13.487 -11.711 1.00 0.00 H new ATOM 0 HA LEU A 45 4.666 -15.310 -11.591 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.201 -12.629 -10.248 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.736 -13.463 -10.387 1.00 0.00 H new ATOM 0 HG LEU A 45 4.102 -12.402 -12.713 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.900 -10.733 -12.912 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.058 -10.612 -11.348 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.660 -11.382 -11.439 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.110 -12.907 -14.047 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.877 -13.629 -12.612 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.421 -14.375 -13.314 1.00 0.00 H new ATOM 696 N GLU A 46 3.083 -14.470 -8.811 1.00 0.00 N ATOM 697 CA GLU A 46 2.744 -14.918 -7.474 1.00 0.00 C ATOM 698 C GLU A 46 1.345 -15.508 -7.452 1.00 0.00 C ATOM 699 O GLU A 46 1.186 -16.628 -6.927 1.00 0.00 O ATOM 700 CB GLU A 46 2.860 -13.770 -6.471 1.00 0.00 C ATOM 701 CG GLU A 46 4.298 -13.440 -6.098 1.00 0.00 C ATOM 702 CD GLU A 46 5.029 -14.638 -5.520 1.00 0.00 C ATOM 703 OE1 GLU A 46 4.614 -15.136 -4.451 1.00 0.00 O ATOM 704 OE2 GLU A 46 6.022 -15.091 -6.130 1.00 0.00 O ATOM 0 H GLU A 46 2.718 -13.548 -9.051 1.00 0.00 H new ATOM 0 HA GLU A 46 3.452 -15.694 -7.183 1.00 0.00 H new ATOM 0 HB2 GLU A 46 2.388 -12.882 -6.890 1.00 0.00 H new ATOM 0 HB3 GLU A 46 2.308 -14.029 -5.568 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.828 -13.084 -6.981 1.00 0.00 H new ATOM 0 HG3 GLU A 46 4.306 -12.627 -5.372 1.00 0.00 H new TER 711 GLU A 46