USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 341 hydrogens (6 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 NoAdj-H: B 179 TPO H2 : B 179 TPO N : B 178 GLU C :(H bumps) USER MOD NoAdj-H: B 179 TPO H : B 179 TPO N : B 178 GLU C :(H bumps) USER MOD Set 1.1: A 22 SER OG : rot -96:sc= 1.38 USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 174:sc=-0.00247 (180deg=-0.0521) USER MOD Single : A 17 LYS NZ :NH3+ -167:sc= -0.0275 (180deg=-0.26) USER MOD Single : A 19 MET CE :methyl -164:sc= -0.113 (180deg=-0.5) USER MOD Single : A 20 SER OG : rot 84:sc= -0.27 USER MOD Single : A 27 TYR OH : rot 12:sc= -1.91! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= -1.32 F(o=-4!,f=-1.3) USER MOD Single : A 31 HIS : no HD1:sc= -0.695 X(o=-0.69,f=-0.25) USER MOD Single : A 33 THR OG1 : rot -26:sc= 0.23 USER MOD Single : A 34 ASN : amide:sc= -0.13 K(o=-0.13,f=-3.3!) USER MOD Single : A 36 SER OG : rot 180:sc= -0.268 USER MOD Single : A 37 GLN : amide:sc= -9.42! C(o=-9.4!,f=-10!) USER MOD Single : A 42 SER OG : rot -16:sc= 0.529 USER MOD Single : A 44 ASN : amide:sc= -0.0417 X(o=-0.042,f=-0.039) USER MOD Single : A 45 SER OG : rot 66:sc= 0.421 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 10 -4.627 -10.167 -0.999 1.00 15.00 N ATOM 2 CA LYS A 10 -6.037 -9.737 -1.141 1.00 15.00 C ATOM 3 C LYS A 10 -6.174 -8.267 -0.763 1.00 15.00 C ATOM 4 O LYS A 10 -5.191 -7.526 -0.820 1.00 15.00 O ATOM 5 CB LYS A 10 -6.943 -10.599 -0.253 1.00 15.00 C ATOM 6 CG LYS A 10 -7.920 -11.483 -1.023 1.00 15.00 C ATOM 7 CD LYS A 10 -7.205 -12.401 -2.001 1.00 15.00 C ATOM 8 CE LYS A 10 -8.162 -13.390 -2.653 1.00 15.00 C ATOM 9 NZ LYS A 10 -9.265 -12.720 -3.395 1.00 15.00 N1+ ATOM 0 HA LYS A 10 -6.343 -9.863 -2.180 1.00 15.00 H new ATOM 0 HB2 LYS A 10 -6.318 -11.232 0.378 1.00 15.00 H new ATOM 0 HB3 LYS A 10 -7.508 -9.946 0.412 1.00 15.00 H new ATOM 0 HG2 LYS A 10 -8.499 -12.082 -0.320 1.00 15.00 H new ATOM 0 HG3 LYS A 10 -8.627 -10.855 -1.565 1.00 15.00 H new ATOM 0 HD2 LYS A 10 -6.720 -11.803 -2.772 1.00 15.00 H new ATOM 0 HD3 LYS A 10 -6.419 -12.946 -1.479 1.00 15.00 H new ATOM 0 HE2 LYS A 10 -7.605 -14.030 -3.338 1.00 15.00 H new ATOM 0 HE3 LYS A 10 -8.587 -14.037 -1.886 1.00 15.00 H new ATOM 0 HZ1 LYS A 10 -9.826 -13.434 -3.902 1.00 15.00 H new ATOM 0 HZ2 LYS A 10 -9.876 -12.212 -2.724 1.00 15.00 H new ATOM 0 HZ3 LYS A 10 -8.864 -12.046 -4.078 1.00 15.00 H new ATOM 25 N LEU A 11 -7.414 -7.849 -0.467 1.00 15.00 N ATOM 26 CA LEU A 11 -7.721 -6.508 0.063 1.00 15.00 C ATOM 27 C LEU A 11 -7.882 -5.364 -0.980 1.00 15.00 C ATOM 28 O LEU A 11 -8.052 -4.219 -0.561 1.00 15.00 O ATOM 29 CB LEU A 11 -6.684 -6.096 1.112 1.00 15.00 C ATOM 30 CG LEU A 11 -7.249 -5.810 2.502 1.00 15.00 C ATOM 31 CD1 LEU A 11 -7.945 -7.040 3.065 1.00 15.00 C ATOM 32 CD2 LEU A 11 -6.151 -5.345 3.444 1.00 15.00 C ATOM 0 H LEU A 11 -8.240 -8.435 -0.589 1.00 15.00 H new ATOM 0 HA LEU A 11 -8.712 -6.628 0.500 1.00 15.00 H new ATOM 0 HB2 LEU A 11 -5.939 -6.888 1.195 1.00 15.00 H new ATOM 0 HB3 LEU A 11 -6.165 -5.206 0.757 1.00 15.00 H new ATOM 0 HG LEU A 11 -7.985 -5.011 2.409 1.00 15.00 H new ATOM 0 HD11 LEU A 11 -8.340 -6.813 4.055 1.00 15.00 H new ATOM 0 HD12 LEU A 11 -8.763 -7.329 2.406 1.00 15.00 H new ATOM 0 HD13 LEU A 11 -7.231 -7.861 3.138 1.00 15.00 H new ATOM 0 HD21 LEU A 11 -6.576 -5.147 4.428 1.00 15.00 H new ATOM 0 HD22 LEU A 11 -5.390 -6.121 3.527 1.00 15.00 H new ATOM 0 HD23 LEU A 11 -5.699 -4.433 3.054 1.00 15.00 H new ATOM 44 N PRO A 12 -7.886 -5.592 -2.327 1.00 15.00 N ATOM 45 CA PRO A 12 -8.081 -4.488 -3.286 1.00 15.00 C ATOM 46 C PRO A 12 -9.423 -3.719 -3.218 1.00 15.00 C ATOM 47 O PRO A 12 -9.493 -2.622 -3.769 1.00 15.00 O ATOM 48 CB PRO A 12 -7.913 -5.143 -4.654 1.00 15.00 C ATOM 49 CG PRO A 12 -8.153 -6.589 -4.418 1.00 15.00 C ATOM 50 CD PRO A 12 -7.635 -6.859 -3.039 1.00 15.00 C ATOM 0 HA PRO A 12 -7.361 -3.703 -3.053 1.00 15.00 H new ATOM 0 HB2 PRO A 12 -8.622 -4.738 -5.376 1.00 15.00 H new ATOM 0 HB3 PRO A 12 -6.915 -4.969 -5.055 1.00 15.00 H new ATOM 0 HG2 PRO A 12 -9.214 -6.828 -4.493 1.00 15.00 H new ATOM 0 HG3 PRO A 12 -7.635 -7.199 -5.158 1.00 15.00 H new ATOM 0 HD2 PRO A 12 -8.156 -7.694 -2.570 1.00 15.00 H new ATOM 0 HD3 PRO A 12 -6.575 -7.111 -3.050 1.00 15.00 H new ATOM 58 N PRO A 13 -10.524 -4.243 -2.604 1.00 15.00 N ATOM 59 CA PRO A 13 -11.747 -3.439 -2.390 1.00 15.00 C ATOM 60 C PRO A 13 -11.496 -2.167 -1.571 1.00 15.00 C ATOM 61 O PRO A 13 -12.395 -1.339 -1.396 1.00 15.00 O ATOM 62 CB PRO A 13 -12.675 -4.384 -1.623 1.00 15.00 C ATOM 63 CG PRO A 13 -12.215 -5.744 -2.005 1.00 15.00 C ATOM 64 CD PRO A 13 -10.727 -5.637 -2.156 1.00 15.00 C ATOM 0 HA PRO A 13 -12.156 -3.086 -3.337 1.00 15.00 H new ATOM 0 HB2 PRO A 13 -12.601 -4.227 -0.547 1.00 15.00 H new ATOM 0 HB3 PRO A 13 -13.718 -4.226 -1.897 1.00 15.00 H new ATOM 0 HG2 PRO A 13 -12.480 -6.476 -1.243 1.00 15.00 H new ATOM 0 HG3 PRO A 13 -12.681 -6.069 -2.935 1.00 15.00 H new ATOM 0 HD2 PRO A 13 -10.213 -5.835 -1.215 1.00 15.00 H new ATOM 0 HD3 PRO A 13 -10.345 -6.352 -2.885 1.00 15.00 H new ATOM 72 N GLY A 14 -10.287 -2.029 -1.044 1.00 15.00 N ATOM 73 CA GLY A 14 -9.923 -0.825 -0.335 1.00 15.00 C ATOM 74 C GLY A 14 -8.480 -0.435 -0.583 1.00 15.00 C ATOM 75 O GLY A 14 -7.849 0.164 0.271 1.00 15.00 O ATOM 0 H GLY A 14 -9.552 -2.734 -1.097 1.00 15.00 H new ATOM 0 HA2 GLY A 14 -10.577 -0.010 -0.645 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.080 -0.972 0.734 1.00 15.00 H new ATOM 79 N TRP A 15 -7.977 -0.758 -1.764 1.00 15.00 N ATOM 80 CA TRP A 15 -6.572 -0.533 -2.110 1.00 15.00 C ATOM 81 C TRP A 15 -6.300 0.754 -2.911 1.00 15.00 C ATOM 82 O TRP A 15 -6.765 0.910 -4.040 1.00 15.00 O ATOM 83 CB TRP A 15 -6.015 -1.739 -2.880 1.00 15.00 C ATOM 84 CG TRP A 15 -5.369 -2.825 -2.044 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.049 -4.088 -2.458 1.00 15.00 C ATOM 86 CD2 TRP A 15 -4.882 -2.719 -0.699 1.00 15.00 C ATOM 87 NE1 TRP A 15 -4.368 -4.756 -1.474 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.254 -3.942 -0.381 1.00 15.00 C ATOM 89 CE3 TRP A 15 -4.906 -1.714 0.263 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -3.645 -4.170 0.851 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.321 -1.947 1.484 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.691 -3.159 1.765 1.00 15.00 C ATOM 0 H TRP A 15 -8.525 -1.183 -2.512 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.061 -0.407 -1.155 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -6.828 -2.185 -3.453 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -5.280 -1.377 -3.599 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -5.298 -4.501 -3.424 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -4.005 -5.707 -1.545 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.377 -0.765 0.053 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.157 -5.108 1.073 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.350 -1.177 2.241 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -3.228 -3.300 2.730 1.00 15.00 H new ATOM 103 N GLU A 16 -5.532 1.662 -2.298 1.00 15.00 N ATOM 104 CA GLU A 16 -4.886 2.781 -3.003 1.00 15.00 C ATOM 105 C GLU A 16 -3.424 2.399 -3.276 1.00 15.00 C ATOM 106 O GLU A 16 -2.630 2.259 -2.341 1.00 15.00 O ATOM 107 CB GLU A 16 -4.949 4.069 -2.154 1.00 15.00 C ATOM 108 CG GLU A 16 -4.256 5.284 -2.756 1.00 15.00 C ATOM 109 CD GLU A 16 -4.824 5.683 -4.103 1.00 15.00 C ATOM 110 OE1 GLU A 16 -5.873 6.362 -4.135 1.00 15.00 O ATOM 111 OE2 GLU A 16 -4.226 5.324 -5.140 1.00 15.00 O1- ATOM 0 H GLU A 16 -5.339 1.644 -1.297 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.407 2.974 -3.941 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -5.996 4.318 -1.980 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.504 3.864 -1.180 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.345 6.124 -2.067 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -3.192 5.072 -2.865 1.00 15.00 H new ATOM 118 N LYS A 17 -3.080 2.213 -4.544 1.00 15.00 N ATOM 119 CA LYS A 17 -1.790 1.628 -4.924 1.00 15.00 C ATOM 120 C LYS A 17 -0.725 2.682 -5.224 1.00 15.00 C ATOM 121 O LYS A 17 -0.836 3.412 -6.211 1.00 15.00 O ATOM 122 CB LYS A 17 -1.976 0.747 -6.168 1.00 15.00 C ATOM 123 CG LYS A 17 -0.684 0.154 -6.709 1.00 15.00 C ATOM 124 CD LYS A 17 -0.119 -0.921 -5.795 1.00 15.00 C ATOM 125 CE LYS A 17 1.198 -1.461 -6.328 1.00 15.00 C ATOM 126 NZ LYS A 17 1.063 -2.024 -7.699 1.00 15.00 N1+ ATOM 0 H LYS A 17 -3.676 2.459 -5.334 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.444 1.041 -4.073 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -2.662 -0.065 -5.926 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -2.447 1.339 -6.952 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -0.866 -0.270 -7.696 1.00 15.00 H new ATOM 0 HG3 LYS A 17 0.053 0.947 -6.834 1.00 15.00 H new ATOM 0 HD2 LYS A 17 0.031 -0.511 -4.796 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -0.837 -1.736 -5.700 1.00 15.00 H new ATOM 0 HE2 LYS A 17 1.939 -0.662 -6.337 1.00 15.00 H new ATOM 0 HE3 LYS A 17 1.571 -2.233 -5.655 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 1.915 -2.572 -7.935 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 0.230 -2.645 -7.739 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 0.950 -1.249 -8.383 1.00 15.00 H new ATOM 140 N ARG A 18 0.295 2.788 -4.369 1.00 15.00 N ATOM 141 CA ARG A 18 1.496 3.537 -4.735 1.00 15.00 C ATOM 142 C ARG A 18 2.682 2.911 -3.995 1.00 15.00 C ATOM 143 O ARG A 18 2.563 2.486 -2.844 1.00 15.00 O ATOM 144 CB ARG A 18 1.247 5.047 -4.477 1.00 15.00 C ATOM 145 CG ARG A 18 2.427 6.041 -4.564 1.00 15.00 C ATOM 146 CD ARG A 18 3.393 5.780 -5.700 1.00 15.00 C ATOM 147 NE ARG A 18 4.434 6.806 -5.728 1.00 15.00 N ATOM 148 CZ ARG A 18 5.000 7.281 -6.835 1.00 15.00 C ATOM 149 NH1 ARG A 18 4.691 6.772 -8.019 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 5.874 8.274 -6.747 1.00 15.00 N ATOM 0 H ARG A 18 0.314 2.373 -3.437 1.00 15.00 H new ATOM 0 HA ARG A 18 1.741 3.476 -5.795 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.489 5.378 -5.186 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.814 5.141 -3.481 1.00 15.00 H new ATOM 0 HG2 ARG A 18 2.027 7.050 -4.670 1.00 15.00 H new ATOM 0 HG3 ARG A 18 2.978 6.013 -3.624 1.00 15.00 H new ATOM 0 HD2 ARG A 18 3.846 4.796 -5.582 1.00 15.00 H new ATOM 0 HD3 ARG A 18 2.856 5.772 -6.648 1.00 15.00 H new ATOM 0 HE ARG A 18 4.749 7.185 -4.835 1.00 15.00 H new ATOM 0 HH11 ARG A 18 4.015 6.011 -8.086 1.00 15.00 H new ATOM 0 HH12 ARG A 18 5.129 7.141 -8.863 1.00 15.00 H new ATOM 0 HH21 ARG A 18 6.108 8.668 -5.836 1.00 15.00 H new ATOM 0 HH22 ARG A 18 6.312 8.644 -7.590 1.00 15.00 H new ATOM 164 N MET A 19 3.811 2.806 -4.664 1.00 15.00 N ATOM 165 CA MET A 19 4.923 2.036 -4.135 1.00 15.00 C ATOM 166 C MET A 19 5.818 2.912 -3.283 1.00 15.00 C ATOM 167 O MET A 19 6.027 4.083 -3.595 1.00 15.00 O ATOM 168 CB MET A 19 5.734 1.431 -5.287 1.00 15.00 C ATOM 169 CG MET A 19 6.898 0.565 -4.828 1.00 15.00 C ATOM 170 SD MET A 19 7.886 -0.077 -6.197 1.00 15.00 S ATOM 171 CE MET A 19 6.670 -1.063 -7.069 1.00 15.00 C ATOM 0 H MET A 19 3.985 3.240 -5.570 1.00 15.00 H new ATOM 0 HA MET A 19 4.525 1.234 -3.514 1.00 15.00 H new ATOM 0 HB2 MET A 19 5.071 0.832 -5.911 1.00 15.00 H new ATOM 0 HB3 MET A 19 6.117 2.237 -5.912 1.00 15.00 H new ATOM 0 HG2 MET A 19 7.539 1.149 -4.167 1.00 15.00 H new ATOM 0 HG3 MET A 19 6.513 -0.270 -4.243 1.00 15.00 H new ATOM 0 HE1 MET A 19 7.176 -1.739 -7.758 1.00 15.00 H new ATOM 0 HE2 MET A 19 6.090 -1.643 -6.352 1.00 15.00 H new ATOM 0 HE3 MET A 19 6.003 -0.407 -7.629 1.00 15.00 H new ATOM 181 N SER A 20 6.374 2.329 -2.234 1.00 15.00 N ATOM 182 CA SER A 20 7.314 3.038 -1.399 1.00 15.00 C ATOM 183 C SER A 20 8.697 2.813 -1.966 1.00 15.00 C ATOM 184 O SER A 20 9.290 1.735 -1.814 1.00 15.00 O ATOM 185 CB SER A 20 7.249 2.536 0.039 1.00 15.00 C ATOM 186 OG SER A 20 5.909 2.292 0.423 1.00 15.00 O ATOM 0 H SER A 20 6.188 1.369 -1.945 1.00 15.00 H new ATOM 0 HA SER A 20 7.072 4.101 -1.388 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.833 1.621 0.137 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.696 3.272 0.707 1.00 15.00 H new ATOM 0 HG SER A 20 5.638 1.401 0.118 1.00 15.00 H new ATOM 192 N ARG A 21 9.171 3.830 -2.662 1.00 15.00 N ATOM 193 CA ARG A 21 10.391 3.751 -3.447 1.00 15.00 C ATOM 194 C ARG A 21 11.607 3.766 -2.531 1.00 15.00 C ATOM 195 O ARG A 21 12.746 3.624 -2.971 1.00 15.00 O ATOM 196 CB ARG A 21 10.429 4.935 -4.408 1.00 15.00 C ATOM 197 CG ARG A 21 9.091 5.190 -5.093 1.00 15.00 C ATOM 198 CD ARG A 21 9.000 6.611 -5.611 1.00 15.00 C ATOM 199 NE ARG A 21 8.967 7.562 -4.506 1.00 15.00 N ATOM 200 CZ ARG A 21 9.134 8.871 -4.628 1.00 15.00 C ATOM 201 NH1 ARG A 21 9.359 9.415 -5.816 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 9.078 9.637 -3.549 1.00 15.00 N ATOM 0 H ARG A 21 8.717 4.742 -2.699 1.00 15.00 H new ATOM 0 HA ARG A 21 10.409 2.820 -4.014 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.727 5.830 -3.862 1.00 15.00 H new ATOM 0 HB3 ARG A 21 11.191 4.756 -5.167 1.00 15.00 H new ATOM 0 HG2 ARG A 21 8.964 4.491 -5.919 1.00 15.00 H new ATOM 0 HG3 ARG A 21 8.279 5.004 -4.390 1.00 15.00 H new ATOM 0 HD2 ARG A 21 9.853 6.824 -6.255 1.00 15.00 H new ATOM 0 HD3 ARG A 21 8.104 6.724 -6.221 1.00 15.00 H new ATOM 0 HE ARG A 21 8.803 7.192 -3.570 1.00 15.00 H new ATOM 0 HH11 ARG A 21 9.405 8.825 -6.647 1.00 15.00 H new ATOM 0 HH12 ARG A 21 9.486 10.424 -5.899 1.00 15.00 H new ATOM 0 HH21 ARG A 21 8.908 9.218 -2.635 1.00 15.00 H new ATOM 0 HH22 ARG A 21 9.205 10.646 -3.632 1.00 15.00 H new ATOM 216 N SER A 22 11.335 3.955 -1.257 1.00 15.00 N ATOM 217 CA SER A 22 12.356 3.999 -0.233 1.00 15.00 C ATOM 218 C SER A 22 12.802 2.595 0.179 1.00 15.00 C ATOM 219 O SER A 22 13.887 2.139 -0.181 1.00 15.00 O ATOM 220 CB SER A 22 11.783 4.741 0.970 1.00 15.00 C ATOM 221 OG SER A 22 10.454 4.307 1.226 1.00 15.00 O ATOM 0 H SER A 22 10.388 4.084 -0.900 1.00 15.00 H new ATOM 0 HA SER A 22 13.235 4.513 -0.623 1.00 15.00 H new ATOM 0 HB2 SER A 22 12.406 4.564 1.846 1.00 15.00 H new ATOM 0 HB3 SER A 22 11.793 5.815 0.783 1.00 15.00 H new ATOM 0 HG SER A 22 9.821 4.925 0.804 1.00 15.00 H new ATOM 227 N SER A 23 11.935 1.907 0.909 1.00 15.00 N ATOM 228 CA SER A 23 12.280 0.634 1.525 1.00 15.00 C ATOM 229 C SER A 23 11.984 -0.566 0.622 1.00 15.00 C ATOM 230 O SER A 23 12.377 -1.691 0.938 1.00 15.00 O ATOM 231 CB SER A 23 11.525 0.493 2.846 1.00 15.00 C ATOM 232 OG SER A 23 11.628 1.678 3.620 1.00 15.00 O ATOM 0 H SER A 23 10.979 2.213 1.090 1.00 15.00 H new ATOM 0 HA SER A 23 13.356 0.636 1.698 1.00 15.00 H new ATOM 0 HB2 SER A 23 10.476 0.274 2.648 1.00 15.00 H new ATOM 0 HB3 SER A 23 11.925 -0.350 3.410 1.00 15.00 H new ATOM 0 HG SER A 23 11.136 1.564 4.460 1.00 15.00 H new ATOM 238 N GLY A 24 11.286 -0.339 -0.485 1.00 15.00 N ATOM 239 CA GLY A 24 10.882 -1.448 -1.336 1.00 15.00 C ATOM 240 C GLY A 24 9.685 -2.172 -0.758 1.00 15.00 C ATOM 241 O GLY A 24 9.685 -3.395 -0.604 1.00 15.00 O ATOM 0 H GLY A 24 10.994 0.583 -0.808 1.00 15.00 H new ATOM 0 HA2 GLY A 24 10.640 -1.077 -2.332 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.713 -2.145 -1.449 1.00 15.00 H new ATOM 245 N ARG A 25 8.664 -1.394 -0.451 1.00 15.00 N ATOM 246 CA ARG A 25 7.489 -1.860 0.282 1.00 15.00 C ATOM 247 C ARG A 25 6.253 -1.252 -0.356 1.00 15.00 C ATOM 248 O ARG A 25 6.350 -0.155 -0.903 1.00 15.00 O ATOM 249 CB ARG A 25 7.593 -1.393 1.734 1.00 15.00 C ATOM 250 CG ARG A 25 8.760 -1.991 2.496 1.00 15.00 C ATOM 251 CD ARG A 25 8.725 -1.628 3.972 1.00 15.00 C ATOM 252 NE ARG A 25 9.779 -2.304 4.722 1.00 15.00 N ATOM 253 CZ ARG A 25 9.827 -2.364 6.052 1.00 15.00 C ATOM 254 NH1 ARG A 25 8.896 -1.759 6.784 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 10.809 -3.027 6.648 1.00 15.00 N ATOM 0 H ARG A 25 8.621 -0.407 -0.704 1.00 15.00 H new ATOM 0 HA ARG A 25 7.427 -2.948 0.252 1.00 15.00 H new ATOM 0 HB2 ARG A 25 7.682 -0.307 1.749 1.00 15.00 H new ATOM 0 HB3 ARG A 25 6.668 -1.645 2.252 1.00 15.00 H new ATOM 0 HG2 ARG A 25 8.744 -3.076 2.389 1.00 15.00 H new ATOM 0 HG3 ARG A 25 9.695 -1.641 2.059 1.00 15.00 H new ATOM 0 HD2 ARG A 25 8.834 -0.549 4.084 1.00 15.00 H new ATOM 0 HD3 ARG A 25 7.754 -1.895 4.389 1.00 15.00 H new ATOM 0 HE ARG A 25 10.525 -2.759 4.195 1.00 15.00 H new ATOM 0 HH11 ARG A 25 8.141 -1.247 6.327 1.00 15.00 H new ATOM 0 HH12 ARG A 25 8.936 -1.807 7.802 1.00 15.00 H new ATOM 0 HH21 ARG A 25 11.525 -3.489 6.088 1.00 15.00 H new ATOM 0 HH22 ARG A 25 10.848 -3.074 7.666 1.00 15.00 H new ATOM 269 N VAL A 26 5.087 -1.901 -0.319 1.00 15.00 N ATOM 270 CA VAL A 26 3.964 -1.280 -0.950 1.00 15.00 C ATOM 271 C VAL A 26 3.219 -0.498 0.100 1.00 15.00 C ATOM 272 O VAL A 26 2.764 -1.061 1.115 1.00 15.00 O ATOM 273 CB VAL A 26 3.027 -2.295 -1.639 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.941 -1.573 -2.419 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.817 -3.221 -2.550 1.00 15.00 C ATOM 0 H VAL A 26 4.917 -2.806 0.120 1.00 15.00 H new ATOM 0 HA VAL A 26 4.326 -0.625 -1.742 1.00 15.00 H new ATOM 0 HB VAL A 26 2.550 -2.901 -0.868 1.00 15.00 H new ATOM 0 HG11 VAL A 26 1.290 -2.304 -2.898 1.00 15.00 H new ATOM 0 HG12 VAL A 26 1.354 -0.955 -1.739 1.00 15.00 H new ATOM 0 HG13 VAL A 26 2.399 -0.941 -3.180 1.00 15.00 H new ATOM 0 HG21 VAL A 26 3.138 -3.929 -3.026 1.00 15.00 H new ATOM 0 HG22 VAL A 26 4.324 -2.633 -3.315 1.00 15.00 H new ATOM 0 HG23 VAL A 26 4.556 -3.766 -1.963 1.00 15.00 H new ATOM 285 N TYR A 27 3.118 0.806 -0.078 1.00 15.00 N ATOM 286 CA TYR A 27 2.293 1.506 0.834 1.00 15.00 C ATOM 287 C TYR A 27 0.946 1.445 0.140 1.00 15.00 C ATOM 288 O TYR A 27 0.737 1.969 -0.987 1.00 15.00 O ATOM 289 CB TYR A 27 2.768 2.937 1.167 1.00 15.00 C ATOM 290 CG TYR A 27 2.204 3.981 0.273 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.890 4.392 0.460 1.00 15.00 C ATOM 292 CD2 TYR A 27 2.922 4.494 -0.780 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.311 5.295 -0.377 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.346 5.389 -1.628 1.00 15.00 C ATOM 295 CZ TYR A 27 1.033 5.785 -1.424 1.00 15.00 C ATOM 296 OH TYR A 27 0.442 6.676 -2.277 1.00 15.00 O ATOM 0 H TYR A 27 3.574 1.358 -0.805 1.00 15.00 H new ATOM 0 HA TYR A 27 2.290 1.065 1.831 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.497 3.169 2.197 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.856 2.971 1.108 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.319 3.988 1.283 1.00 15.00 H new ATOM 0 HD2 TYR A 27 3.946 4.186 -0.935 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.706 5.619 -0.214 1.00 15.00 H new ATOM 0 HE2 TYR A 27 2.910 5.790 -2.457 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.403 6.988 -1.890 1.00 15.00 H new ATOM 306 N TYR A 28 0.084 0.667 0.713 1.00 15.00 N ATOM 307 CA TYR A 28 -1.082 0.295 0.004 1.00 15.00 C ATOM 308 C TYR A 28 -2.233 0.729 0.894 1.00 15.00 C ATOM 309 O TYR A 28 -2.427 0.215 1.991 1.00 15.00 O ATOM 310 CB TYR A 28 -1.005 -1.212 -0.258 1.00 15.00 C ATOM 311 CG TYR A 28 -1.664 -1.654 -1.539 1.00 15.00 C ATOM 312 CD1 TYR A 28 -2.476 -0.804 -2.268 1.00 15.00 C ATOM 313 CD2 TYR A 28 -1.382 -2.906 -2.069 1.00 15.00 C ATOM 314 CE1 TYR A 28 -2.997 -1.190 -3.485 1.00 15.00 C ATOM 315 CE2 TYR A 28 -1.909 -3.306 -3.279 1.00 15.00 C ATOM 316 CZ TYR A 28 -2.713 -2.443 -3.985 1.00 15.00 C ATOM 317 OH TYR A 28 -3.228 -2.828 -5.202 1.00 15.00 O ATOM 0 H TYR A 28 0.169 0.286 1.655 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.206 0.759 -0.974 1.00 15.00 H new ATOM 0 HB2 TYR A 28 0.043 -1.512 -0.280 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.470 -1.738 0.576 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -2.705 0.177 -1.878 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -0.738 -3.579 -1.523 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -3.625 -0.513 -4.045 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -1.692 -4.289 -3.669 1.00 15.00 H new ATOM 0 HH TYR A 28 -2.932 -3.739 -5.409 1.00 15.00 H new ATOM 327 N PHE A 29 -2.914 1.756 0.458 1.00 15.00 N ATOM 328 CA PHE A 29 -3.744 2.559 1.335 1.00 15.00 C ATOM 329 C PHE A 29 -5.161 2.027 1.407 1.00 15.00 C ATOM 330 O PHE A 29 -5.913 2.102 0.440 1.00 15.00 O ATOM 331 CB PHE A 29 -3.695 3.979 0.796 1.00 15.00 C ATOM 332 CG PHE A 29 -4.472 5.038 1.518 1.00 15.00 C ATOM 333 CD1 PHE A 29 -4.006 5.593 2.697 1.00 15.00 C ATOM 334 CD2 PHE A 29 -5.606 5.572 0.933 1.00 15.00 C ATOM 335 CE1 PHE A 29 -4.660 6.667 3.268 1.00 15.00 C ATOM 336 CE2 PHE A 29 -6.271 6.623 1.509 1.00 15.00 C ATOM 337 CZ PHE A 29 -5.794 7.178 2.669 1.00 15.00 C ATOM 0 H PHE A 29 -2.913 2.064 -0.514 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.373 2.526 2.359 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.651 4.290 0.772 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -4.044 3.955 -0.236 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -3.127 5.184 3.173 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -5.973 5.154 0.007 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -4.285 7.106 4.181 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -7.168 7.013 1.051 1.00 15.00 H new ATOM 0 HZ PHE A 29 -6.307 8.017 3.115 1.00 15.00 H new ATOM 347 N ASN A 30 -5.507 1.468 2.555 1.00 15.00 N ATOM 348 CA ASN A 30 -6.827 0.906 2.758 1.00 15.00 C ATOM 349 C ASN A 30 -7.774 1.964 3.307 1.00 15.00 C ATOM 350 O ASN A 30 -7.712 2.337 4.478 1.00 15.00 O ATOM 351 CB ASN A 30 -6.777 -0.340 3.660 1.00 15.00 C ATOM 352 CG ASN A 30 -5.955 -0.151 4.924 1.00 15.00 C ATOM 353 OD1 ASN A 30 -6.618 0.146 6.028 1.00 15.00 O flip ATOM 354 ND2 ASN A 30 -4.737 -0.311 4.916 1.00 15.00 N flip ATOM 0 H ASN A 30 -4.888 1.392 3.362 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.212 0.579 1.792 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -7.794 -0.617 3.937 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -6.364 -1.173 3.091 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -4.258 -0.540 4.045 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -4.204 -0.215 5.781 1.00 15.00 H new ATOM 361 N HIS A 31 -8.636 2.462 2.430 1.00 15.00 N ATOM 362 CA HIS A 31 -9.537 3.567 2.763 1.00 15.00 C ATOM 363 C HIS A 31 -10.779 3.085 3.512 1.00 15.00 C ATOM 364 O HIS A 31 -11.691 3.865 3.773 1.00 15.00 O ATOM 365 CB HIS A 31 -9.952 4.335 1.494 1.00 15.00 C ATOM 366 CG HIS A 31 -10.678 3.512 0.467 1.00 15.00 C ATOM 367 ND1 HIS A 31 -10.182 3.284 -0.795 1.00 15.00 N ATOM 368 CD2 HIS A 31 -11.871 2.874 0.516 1.00 15.00 C ATOM 369 CE1 HIS A 31 -11.034 2.542 -1.475 1.00 15.00 C ATOM 370 NE2 HIS A 31 -12.068 2.278 -0.703 1.00 15.00 N ATOM 0 H HIS A 31 -8.733 2.118 1.475 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.988 4.239 3.423 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.588 5.171 1.784 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -9.059 4.758 1.034 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -12.544 2.841 1.360 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -10.906 2.207 -2.494 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -12.881 1.722 -0.968 1.00 15.00 H new ATOM 379 N ILE A 32 -10.818 1.806 3.855 1.00 15.00 N ATOM 380 CA ILE A 32 -11.948 1.265 4.595 1.00 15.00 C ATOM 381 C ILE A 32 -11.949 1.823 6.019 1.00 15.00 C ATOM 382 O ILE A 32 -12.846 2.573 6.397 1.00 15.00 O ATOM 383 CB ILE A 32 -11.921 -0.279 4.630 1.00 15.00 C ATOM 384 CG1 ILE A 32 -11.827 -0.837 3.204 1.00 15.00 C ATOM 385 CG2 ILE A 32 -13.159 -0.820 5.338 1.00 15.00 C ATOM 386 CD1 ILE A 32 -11.682 -2.344 3.140 1.00 15.00 C ATOM 0 H ILE A 32 -10.087 1.129 3.635 1.00 15.00 H new ATOM 0 HA ILE A 32 -12.861 1.568 4.083 1.00 15.00 H new ATOM 0 HB ILE A 32 -11.042 -0.601 5.189 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -12.719 -0.544 2.651 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -10.976 -0.379 2.701 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -13.123 -1.909 5.353 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -13.187 -0.444 6.361 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -14.053 -0.494 4.807 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -11.622 -2.660 2.098 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -10.774 -2.645 3.663 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -12.545 -2.813 3.612 1.00 15.00 H new ATOM 398 N THR A 33 -10.940 1.456 6.802 1.00 15.00 N ATOM 399 CA THR A 33 -10.756 2.045 8.122 1.00 15.00 C ATOM 400 C THR A 33 -9.859 3.284 8.028 1.00 15.00 C ATOM 401 O THR A 33 -9.710 4.033 8.996 1.00 15.00 O ATOM 402 CB THR A 33 -10.157 1.032 9.129 1.00 15.00 C ATOM 403 OG1 THR A 33 -10.191 1.575 10.457 1.00 15.00 O ATOM 404 CG2 THR A 33 -8.724 0.670 8.768 1.00 15.00 C ATOM 0 H THR A 33 -10.241 0.758 6.547 1.00 15.00 H new ATOM 0 HA THR A 33 -11.740 2.336 8.491 1.00 15.00 H new ATOM 0 HB THR A 33 -10.763 0.127 9.086 1.00 15.00 H new ATOM 0 HG1 THR A 33 -10.174 2.554 10.411 1.00 15.00 H new ATOM 0 HG21 THR A 33 -8.335 -0.043 9.495 1.00 15.00 H new ATOM 0 HG22 THR A 33 -8.701 0.223 7.774 1.00 15.00 H new ATOM 0 HG23 THR A 33 -8.108 1.570 8.776 1.00 15.00 H new ATOM 412 N ASN A 34 -9.264 3.470 6.846 1.00 15.00 N ATOM 413 CA ASN A 34 -8.313 4.555 6.574 1.00 15.00 C ATOM 414 C ASN A 34 -6.977 4.304 7.263 1.00 15.00 C ATOM 415 O ASN A 34 -6.759 4.702 8.409 1.00 15.00 O ATOM 416 CB ASN A 34 -8.866 5.936 6.958 1.00 15.00 C ATOM 417 CG ASN A 34 -9.891 6.457 5.966 1.00 15.00 C ATOM 418 OD1 ASN A 34 -9.826 6.160 4.773 1.00 15.00 O ATOM 419 ND2 ASN A 34 -10.842 7.243 6.450 1.00 15.00 N ATOM 0 H ASN A 34 -9.430 2.865 6.041 1.00 15.00 H new ATOM 0 HA ASN A 34 -8.154 4.561 5.496 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -9.321 5.878 7.947 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -8.042 6.646 7.028 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -11.554 7.625 5.827 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -10.862 7.466 7.445 1.00 15.00 H new ATOM 426 N ALA A 35 -6.113 3.570 6.576 1.00 15.00 N ATOM 427 CA ALA A 35 -4.767 3.289 7.058 1.00 15.00 C ATOM 428 C ALA A 35 -3.813 3.109 5.883 1.00 15.00 C ATOM 429 O ALA A 35 -4.224 2.677 4.806 1.00 15.00 O ATOM 430 CB ALA A 35 -4.759 2.052 7.942 1.00 15.00 C ATOM 0 H ALA A 35 -6.325 3.153 5.670 1.00 15.00 H new ATOM 0 HA ALA A 35 -4.431 4.137 7.655 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -3.744 1.861 8.291 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -5.413 2.213 8.799 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -5.114 1.194 7.371 1.00 15.00 H new ATOM 436 N SER A 36 -2.551 3.447 6.081 1.00 15.00 N ATOM 437 CA SER A 36 -1.544 3.260 5.049 1.00 15.00 C ATOM 438 C SER A 36 -0.621 2.111 5.436 1.00 15.00 C ATOM 439 O SER A 36 0.078 2.189 6.445 1.00 15.00 O ATOM 440 CB SER A 36 -0.735 4.545 4.872 1.00 15.00 C ATOM 441 OG SER A 36 -1.593 5.661 4.700 1.00 15.00 O ATOM 0 H SER A 36 -2.198 3.853 6.948 1.00 15.00 H new ATOM 0 HA SER A 36 -2.036 3.021 4.106 1.00 15.00 H new ATOM 0 HB2 SER A 36 -0.098 4.701 5.742 1.00 15.00 H new ATOM 0 HB3 SER A 36 -0.077 4.450 4.008 1.00 15.00 H new ATOM 0 HG SER A 36 -1.055 6.473 4.590 1.00 15.00 H new ATOM 447 N GLN A 37 -0.627 1.036 4.656 1.00 15.00 N ATOM 448 CA GLN A 37 0.182 -0.122 5.000 1.00 15.00 C ATOM 449 C GLN A 37 1.523 -0.106 4.272 1.00 15.00 C ATOM 450 O GLN A 37 1.593 0.164 3.092 1.00 15.00 O ATOM 451 CB GLN A 37 -0.564 -1.437 4.718 1.00 15.00 C ATOM 452 CG GLN A 37 -0.695 -1.813 3.255 1.00 15.00 C ATOM 453 CD GLN A 37 -0.956 -3.294 3.074 1.00 15.00 C ATOM 454 OE1 GLN A 37 -0.554 -3.889 2.077 1.00 15.00 O ATOM 455 NE2 GLN A 37 -1.641 -3.899 4.035 1.00 15.00 N ATOM 0 H GLN A 37 -1.172 0.944 3.799 1.00 15.00 H new ATOM 0 HA GLN A 37 0.376 -0.065 6.071 1.00 15.00 H new ATOM 0 HB2 GLN A 37 -0.049 -2.245 5.238 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.563 -1.367 5.148 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.508 -1.243 2.805 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.218 -1.538 2.726 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -1.957 -3.369 4.847 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -1.852 -4.894 3.962 1.00 15.00 H new ATOM 464 N TRP A 38 2.562 -0.386 5.032 1.00 15.00 N ATOM 465 CA TRP A 38 3.932 -0.648 4.564 1.00 15.00 C ATOM 466 C TRP A 38 4.050 -1.863 3.617 1.00 15.00 C ATOM 467 O TRP A 38 5.104 -2.146 3.057 1.00 15.00 O ATOM 468 CB TRP A 38 4.856 -0.804 5.762 1.00 15.00 C ATOM 469 CG TRP A 38 5.474 0.487 6.210 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.294 1.154 7.386 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.358 1.286 5.445 1.00 15.00 C ATOM 472 NE1 TRP A 38 6.109 2.253 7.429 1.00 15.00 N ATOM 473 CE2 TRP A 38 6.754 2.357 6.234 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.879 1.177 4.172 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.645 3.291 5.769 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.728 2.096 3.707 1.00 15.00 C ATOM 477 CH2 TRP A 38 8.113 3.136 4.491 1.00 15.00 C ATOM 0 H TRP A 38 2.483 -0.443 6.047 1.00 15.00 H new ATOM 0 HA TRP A 38 4.232 0.213 3.967 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.295 -1.236 6.590 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.648 -1.510 5.511 1.00 15.00 H new ATOM 0 HD1 TRP A 38 4.610 0.859 8.168 1.00 15.00 H new ATOM 0 HE1 TRP A 38 6.215 2.886 8.221 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.598 0.342 3.547 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 7.965 4.117 6.387 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 8.111 2.012 2.701 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.808 3.862 4.095 1.00 15.00 H new ATOM 488 N GLU A 39 2.962 -2.573 3.499 1.00 15.00 N ATOM 489 CA GLU A 39 2.900 -4.015 3.290 1.00 15.00 C ATOM 490 C GLU A 39 2.722 -4.394 1.819 1.00 15.00 C ATOM 491 O GLU A 39 2.604 -3.534 0.953 1.00 15.00 O ATOM 492 CB GLU A 39 1.801 -4.638 4.148 1.00 15.00 C ATOM 493 CG GLU A 39 2.029 -4.459 5.642 1.00 15.00 C ATOM 494 CD GLU A 39 0.955 -5.113 6.489 1.00 15.00 C ATOM 495 OE1 GLU A 39 0.920 -6.359 6.552 1.00 15.00 O1- ATOM 496 OE2 GLU A 39 0.152 -4.384 7.114 1.00 15.00 O ATOM 0 H GLU A 39 2.036 -2.148 3.547 1.00 15.00 H new ATOM 0 HA GLU A 39 3.863 -4.419 3.602 1.00 15.00 H new ATOM 0 HB2 GLU A 39 0.843 -4.194 3.878 1.00 15.00 H new ATOM 0 HB3 GLU A 39 1.733 -5.702 3.923 1.00 15.00 H new ATOM 0 HG2 GLU A 39 2.999 -4.878 5.908 1.00 15.00 H new ATOM 0 HG3 GLU A 39 2.068 -3.394 5.873 1.00 15.00 H new ATOM 503 N ARG A 40 3.016 -5.638 1.505 1.00 15.00 N ATOM 504 CA ARG A 40 2.514 -6.214 0.264 1.00 15.00 C ATOM 505 C ARG A 40 1.624 -7.418 0.556 1.00 15.00 C ATOM 506 O ARG A 40 2.083 -8.442 1.058 1.00 15.00 O ATOM 507 CB ARG A 40 3.675 -6.595 -0.655 1.00 15.00 C ATOM 508 CG ARG A 40 3.270 -7.354 -1.907 1.00 15.00 C ATOM 509 CD ARG A 40 4.496 -7.760 -2.707 1.00 15.00 C ATOM 510 NE ARG A 40 4.158 -8.532 -3.902 1.00 15.00 N ATOM 511 CZ ARG A 40 4.984 -8.681 -4.940 1.00 15.00 C ATOM 512 NH1 ARG A 40 6.179 -8.099 -4.931 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 4.621 -9.416 -5.983 1.00 15.00 N ATOM 0 H ARG A 40 3.587 -6.263 2.074 1.00 15.00 H new ATOM 0 HA ARG A 40 1.909 -5.467 -0.250 1.00 15.00 H new ATOM 0 HB2 ARG A 40 4.200 -5.687 -0.951 1.00 15.00 H new ATOM 0 HB3 ARG A 40 4.383 -7.203 -0.091 1.00 15.00 H new ATOM 0 HG2 ARG A 40 2.699 -8.241 -1.632 1.00 15.00 H new ATOM 0 HG3 ARG A 40 2.618 -6.732 -2.521 1.00 15.00 H new ATOM 0 HD2 ARG A 40 5.046 -6.866 -3.000 1.00 15.00 H new ATOM 0 HD3 ARG A 40 5.159 -8.349 -2.074 1.00 15.00 H new ATOM 0 HE ARG A 40 3.243 -8.980 -3.945 1.00 15.00 H new ATOM 0 HH11 ARG A 40 6.467 -7.537 -4.130 1.00 15.00 H new ATOM 0 HH12 ARG A 40 6.808 -8.214 -5.725 1.00 15.00 H new ATOM 0 HH21 ARG A 40 3.708 -9.870 -5.994 1.00 15.00 H new ATOM 0 HH22 ARG A 40 5.255 -9.527 -6.774 1.00 15.00 H new ATOM 527 N PRO A 41 0.320 -7.274 0.256 1.00 15.00 N ATOM 528 CA PRO A 41 -0.689 -8.322 0.474 1.00 15.00 C ATOM 529 C PRO A 41 -0.461 -9.554 -0.400 1.00 15.00 C ATOM 530 O PRO A 41 -0.116 -10.631 0.086 1.00 15.00 O ATOM 531 CB PRO A 41 -2.006 -7.641 0.066 1.00 15.00 C ATOM 532 CG PRO A 41 -1.595 -6.532 -0.838 1.00 15.00 C ATOM 533 CD PRO A 41 -0.276 -6.052 -0.312 1.00 15.00 C ATOM 0 HA PRO A 41 -0.667 -8.686 1.501 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -2.672 -8.339 -0.441 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.543 -7.264 0.936 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -1.504 -6.879 -1.867 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -2.333 -5.730 -0.836 1.00 15.00 H new ATOM 0 HD2 PRO A 41 0.344 -5.631 -1.103 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.401 -5.276 0.443 1.00 15.00 H new ATOM 541 N SER A 42 -0.645 -9.372 -1.698 1.00 15.00 N ATOM 542 CA SER A 42 -0.581 -10.466 -2.645 1.00 15.00 C ATOM 543 C SER A 42 0.828 -10.619 -3.208 1.00 15.00 C ATOM 544 O SER A 42 1.405 -9.666 -3.741 1.00 15.00 O ATOM 545 CB SER A 42 -1.582 -10.212 -3.774 1.00 15.00 C ATOM 546 OG SER A 42 -2.886 -9.969 -3.260 1.00 15.00 O ATOM 0 H SER A 42 -0.842 -8.465 -2.120 1.00 15.00 H new ATOM 0 HA SER A 42 -0.836 -11.394 -2.133 1.00 15.00 H new ATOM 0 HB2 SER A 42 -1.257 -9.357 -4.367 1.00 15.00 H new ATOM 0 HB3 SER A 42 -1.606 -11.073 -4.443 1.00 15.00 H new ATOM 0 HG SER A 42 -2.931 -10.266 -2.327 1.00 15.00 H new ATOM 552 N GLY A 43 1.380 -11.816 -3.073 1.00 15.00 N ATOM 553 CA GLY A 43 2.685 -12.095 -3.634 1.00 15.00 C ATOM 554 C GLY A 43 2.609 -12.367 -5.120 1.00 15.00 C ATOM 555 O GLY A 43 2.809 -11.468 -5.938 1.00 15.00 O ATOM 0 H GLY A 43 0.947 -12.599 -2.584 1.00 15.00 H new ATOM 0 HA2 GLY A 43 3.348 -11.249 -3.452 1.00 15.00 H new ATOM 0 HA3 GLY A 43 3.122 -12.956 -3.128 1.00 15.00 H new ATOM 559 N ASN A 44 2.299 -13.605 -5.472 1.00 15.00 N ATOM 560 CA ASN A 44 2.192 -14.000 -6.870 1.00 15.00 C ATOM 561 C ASN A 44 0.735 -14.236 -7.254 1.00 15.00 C ATOM 562 O ASN A 44 0.443 -14.698 -8.356 1.00 15.00 O ATOM 563 CB ASN A 44 3.018 -15.264 -7.144 1.00 15.00 C ATOM 564 CG ASN A 44 2.599 -16.445 -6.288 1.00 15.00 C ATOM 565 OD1 ASN A 44 3.108 -16.633 -5.186 1.00 15.00 O ATOM 566 ND2 ASN A 44 1.674 -17.250 -6.788 1.00 15.00 N ATOM 0 H ASN A 44 2.116 -14.357 -4.807 1.00 15.00 H new ATOM 0 HA ASN A 44 2.587 -13.187 -7.479 1.00 15.00 H new ATOM 0 HB2 ASN A 44 2.922 -15.533 -8.196 1.00 15.00 H new ATOM 0 HB3 ASN A 44 4.071 -15.049 -6.965 1.00 15.00 H new ATOM 0 HD21 ASN A 44 1.360 -18.060 -6.254 1.00 15.00 H new ATOM 0 HD22 ASN A 44 1.275 -17.060 -7.707 1.00 15.00 H new ATOM 573 N SER A 45 -0.172 -13.908 -6.347 1.00 15.00 N ATOM 574 CA SER A 45 -1.596 -14.072 -6.596 1.00 15.00 C ATOM 575 C SER A 45 -2.232 -12.737 -6.994 1.00 15.00 C ATOM 576 O SER A 45 -2.779 -12.044 -6.102 1.00 15.00 O ATOM 577 CB SER A 45 -2.274 -14.639 -5.347 1.00 15.00 C ATOM 578 OG SER A 45 -2.017 -13.815 -4.220 1.00 15.00 O ATOM 579 OXT SER A 45 -2.166 -12.377 -8.186 1.00 15.00 O ATOM 0 H SER A 45 0.054 -13.525 -5.429 1.00 15.00 H new ATOM 0 HA SER A 45 -1.733 -14.769 -7.422 1.00 15.00 H new ATOM 0 HB2 SER A 45 -3.349 -14.713 -5.512 1.00 15.00 H new ATOM 0 HB3 SER A 45 -1.910 -15.649 -5.156 1.00 15.00 H new ATOM 0 HG SER A 45 -2.446 -12.943 -4.347 1.00 15.00 H new TER 585 SER A 45 ATOM 586 N ILE B 176 -2.758 12.433 3.463 1.00 15.00 N ATOM 587 CA ILE B 176 -2.788 11.899 2.081 1.00 15.00 C ATOM 588 C ILE B 176 -1.909 10.653 1.982 1.00 15.00 C ATOM 589 O ILE B 176 -0.892 10.551 2.668 1.00 15.00 O ATOM 590 CB ILE B 176 -2.303 12.967 1.061 1.00 15.00 C ATOM 591 CG1 ILE B 176 -2.411 12.445 -0.379 1.00 15.00 C ATOM 592 CG2 ILE B 176 -0.871 13.395 1.364 1.00 15.00 C ATOM 593 CD1 ILE B 176 -1.957 13.438 -1.427 1.00 15.00 C ATOM 0 HA ILE B 176 -3.818 11.636 1.841 1.00 15.00 H new ATOM 0 HB ILE B 176 -2.952 13.837 1.158 1.00 15.00 H new ATOM 0 HG12 ILE B 176 -1.816 11.537 -0.471 1.00 15.00 H new ATOM 0 HG13 ILE B 176 -3.447 12.169 -0.578 1.00 15.00 H new ATOM 0 HG21 ILE B 176 -0.553 14.143 0.637 1.00 15.00 H new ATOM 0 HG22 ILE B 176 -0.823 13.820 2.367 1.00 15.00 H new ATOM 0 HG23 ILE B 176 -0.212 12.529 1.305 1.00 15.00 H new ATOM 0 HD11 ILE B 176 -2.064 12.996 -2.418 1.00 15.00 H new ATOM 0 HD12 ILE B 176 -2.568 14.338 -1.364 1.00 15.00 H new ATOM 0 HD13 ILE B 176 -0.912 13.696 -1.255 1.00 15.00 H new ATOM 607 N PRO B 177 -2.286 9.671 1.148 1.00 15.00 N ATOM 608 CA PRO B 177 -1.436 8.509 0.923 1.00 15.00 C ATOM 609 C PRO B 177 -0.435 8.674 -0.214 1.00 15.00 C ATOM 610 O PRO B 177 -0.822 8.693 -1.379 1.00 15.00 O ATOM 611 CB PRO B 177 -2.412 7.405 0.506 1.00 15.00 C ATOM 612 CG PRO B 177 -3.729 8.060 0.209 1.00 15.00 C ATOM 613 CD PRO B 177 -3.618 9.526 0.533 1.00 15.00 C ATOM 0 HA PRO B 177 -0.850 8.317 1.822 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -2.040 6.875 -0.371 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.521 6.668 1.302 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -3.992 7.923 -0.840 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.522 7.601 0.799 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.709 10.138 -0.364 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.407 9.842 1.216 1.00 15.00 H new ATOM 621 N GLU B 178 0.822 8.966 0.142 1.00 15.00 N ATOM 622 CA GLU B 178 1.973 8.515 -0.644 1.00 15.00 C ATOM 623 C GLU B 178 3.199 8.331 0.259 1.00 15.00 C ATOM 624 O GLU B 178 3.370 9.096 1.208 1.00 15.00 O ATOM 625 CB GLU B 178 2.309 9.439 -1.820 1.00 15.00 C ATOM 626 CG GLU B 178 2.742 8.706 -3.073 1.00 15.00 C ATOM 627 CD GLU B 178 3.463 9.600 -4.061 1.00 15.00 C ATOM 628 OE1 GLU B 178 2.795 10.432 -4.712 1.00 15.00 O ATOM 629 OE2 GLU B 178 4.694 9.461 -4.207 1.00 15.00 O1- ATOM 0 H GLU B 178 1.066 9.512 0.968 1.00 15.00 H new ATOM 0 HA GLU B 178 1.691 7.556 -1.078 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.436 10.049 -2.051 1.00 15.00 H new ATOM 0 HB3 GLU B 178 3.103 10.122 -1.518 1.00 15.00 H new ATOM 0 HG2 GLU B 178 3.395 7.878 -2.796 1.00 15.00 H new ATOM 0 HG3 GLU B 178 1.866 8.273 -3.555 1.00 15.00 H new HETATM 636 N TPO B 179 4.030 7.314 -0.023 1.00 15.00 N HETATM 637 CA TPO B 179 5.432 7.317 0.412 1.00 15.00 C HETATM 638 CB TPO B 179 6.308 8.330 -0.364 1.00 15.00 C HETATM 639 CG2 TPO B 179 6.044 9.785 0.007 1.00 15.00 C HETATM 640 OG1 TPO B 179 7.692 8.028 -0.156 1.00 15.00 O HETATM 641 P TPO B 179 8.523 6.931 -1.029 1.00 15.00 P HETATM 642 O1P TPO B 179 9.723 7.588 -1.557 1.00 15.00 O HETATM 643 O2P TPO B 179 8.903 5.812 -0.167 1.00 15.00 O HETATM 644 O3P TPO B 179 7.688 6.456 -2.128 1.00 15.00 O HETATM 645 C TPO B 179 5.656 7.332 1.945 1.00 15.00 C HETATM 646 O TPO B 179 5.995 8.362 2.535 1.00 15.00 O HETATM 0 HG23 TPO B 179 5.003 10.031 -0.203 1.00 15.00 H new HETATM 0 HG22 TPO B 179 6.244 9.932 1.068 1.00 15.00 H new HETATM 0 HG21 TPO B 179 6.696 10.434 -0.578 1.00 15.00 H new HETATM 0 HB TPO B 179 6.039 8.225 -1.415 1.00 15.00 H new HETATM 0 HA TPO B 179 5.796 6.330 0.126 1.00 15.00 H new ATOM 653 N PRO B 180 5.388 6.185 2.620 1.00 15.00 N ATOM 654 CA PRO B 180 5.339 6.094 4.096 1.00 15.00 C ATOM 655 C PRO B 180 6.674 6.344 4.852 1.00 15.00 C ATOM 656 O PRO B 180 6.608 6.704 6.028 1.00 15.00 O ATOM 657 CB PRO B 180 4.987 4.622 4.387 1.00 15.00 C ATOM 658 CG PRO B 180 5.223 3.874 3.122 1.00 15.00 C ATOM 659 CD PRO B 180 5.389 4.859 1.998 1.00 15.00 C ATOM 0 HA PRO B 180 4.643 6.862 4.434 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.606 4.227 5.193 1.00 15.00 H new ATOM 0 HB3 PRO B 180 3.949 4.527 4.706 1.00 15.00 H new ATOM 0 HG2 PRO B 180 6.113 3.252 3.212 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.386 3.206 2.917 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.319 4.682 1.458 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.578 4.766 1.275 1.00 15.00 H new ATOM 667 N PRO B 181 7.895 6.141 4.231 1.00 15.00 N ATOM 668 CA PRO B 181 9.112 5.726 4.963 1.00 15.00 C ATOM 669 C PRO B 181 9.346 6.483 6.277 1.00 15.00 C ATOM 670 O PRO B 181 9.118 7.696 6.350 1.00 15.00 O ATOM 671 CB PRO B 181 10.263 6.026 3.988 1.00 15.00 C ATOM 672 CG PRO B 181 9.652 6.858 2.922 1.00 15.00 C ATOM 673 CD PRO B 181 8.244 6.374 2.826 1.00 15.00 C ATOM 0 HA PRO B 181 9.027 4.680 5.257 1.00 15.00 H new ATOM 0 HB2 PRO B 181 11.075 6.556 4.486 1.00 15.00 H new ATOM 0 HB3 PRO B 181 10.685 5.108 3.580 1.00 15.00 H new ATOM 0 HG2 PRO B 181 9.690 7.917 3.175 1.00 15.00 H new ATOM 0 HG3 PRO B 181 10.178 6.737 1.975 1.00 15.00 H new ATOM 0 HD2 PRO B 181 7.591 7.113 2.362 1.00 15.00 H new ATOM 0 HD3 PRO B 181 8.167 5.463 2.232 1.00 15.00 H new ATOM 681 N PRO B 182 9.860 5.794 7.312 1.00 15.00 N ATOM 682 CA PRO B 182 10.112 6.411 8.616 1.00 15.00 C ATOM 683 C PRO B 182 11.160 7.518 8.525 1.00 15.00 C ATOM 684 O PRO B 182 12.306 7.278 8.136 1.00 15.00 O ATOM 685 CB PRO B 182 10.622 5.251 9.479 1.00 15.00 C ATOM 686 CG PRO B 182 11.111 4.229 8.512 1.00 15.00 C ATOM 687 CD PRO B 182 10.257 4.375 7.286 1.00 15.00 C ATOM 0 HA PRO B 182 9.221 6.888 9.024 1.00 15.00 H new ATOM 0 HB2 PRO B 182 11.421 5.577 10.145 1.00 15.00 H new ATOM 0 HB3 PRO B 182 9.827 4.849 10.108 1.00 15.00 H new ATOM 0 HG2 PRO B 182 12.163 4.388 8.275 1.00 15.00 H new ATOM 0 HG3 PRO B 182 11.026 3.226 8.929 1.00 15.00 H new ATOM 0 HD2 PRO B 182 10.810 4.129 6.380 1.00 15.00 H new ATOM 0 HD3 PRO B 182 9.390 3.715 7.319 1.00 15.00 H new ATOM 695 N GLY B 183 10.754 8.732 8.865 1.00 15.00 N ATOM 696 CA GLY B 183 11.641 9.869 8.780 1.00 15.00 C ATOM 697 C GLY B 183 10.972 11.125 9.282 1.00 15.00 C ATOM 698 O GLY B 183 11.305 12.228 8.793 1.00 15.00 O ATOM 699 OXT GLY B 183 10.102 11.015 10.171 1.00 15.00 O ATOM 0 H GLY B 183 9.816 8.949 9.201 1.00 15.00 H new ATOM 0 HA2 GLY B 183 12.541 9.675 9.364 1.00 15.00 H new ATOM 0 HA3 GLY B 183 11.956 10.011 7.746 1.00 15.00 H new TER 703 GLY B 183