USER MOD reduce.3.24.130724 H: found=0, std=0, add=499, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 501 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 14 GLN : amide:sc= 0 X(o=-0.68,f=-0.68) USER MOD Set 1.2: A 17 GLN :FLIP amide:sc= -0.685 F(o=-1.3,f=-0.68) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -3.42! C(o=-3.4!,f=-9.1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot -15:sc= -0.599 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= -1.19 X(o=-1.2,f=-0.89) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -2.18! C(o=-2.2!,f=-4.3!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ -129:sc= -0.389 (180deg=-3.16!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 ASN : amide:sc= -0.46 X(o=-0.46,f=-0.32) USER MOD Single : A 69 MET CE :methyl 142:sc= -2.3! (180deg=-6.72!) USER MOD Single : A 72 GLN : amide:sc= 0.142 X(o=0.14,f=-0.023) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -0.307 -9.039 -10.988 1.00 0.00 N ATOM 60 CA GLY A 7 -0.779 -7.798 -10.398 1.00 0.00 C ATOM 61 C GLY A 7 -0.067 -7.514 -9.074 1.00 0.00 C ATOM 62 O GLY A 7 0.379 -8.437 -8.394 1.00 0.00 O ATOM 0 HA2 GLY A 7 -0.608 -6.974 -11.091 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.855 -7.857 -10.231 1.00 0.00 H new ATOM 66 N PRO A 8 0.021 -6.199 -8.739 1.00 0.00 N ATOM 67 CA PRO A 8 0.672 -5.782 -7.509 1.00 0.00 C ATOM 68 C PRO A 8 -0.215 -6.067 -6.295 1.00 0.00 C ATOM 69 O PRO A 8 0.280 -6.442 -5.234 1.00 0.00 O ATOM 70 CB PRO A 8 0.960 -4.301 -7.698 1.00 0.00 C ATOM 71 CG PRO A 8 0.051 -3.841 -8.826 1.00 0.00 C ATOM 72 CD PRO A 8 -0.495 -5.078 -9.520 1.00 0.00 C ATOM 0 HA PRO A 8 1.593 -6.332 -7.314 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.759 -3.744 -6.783 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.008 -4.136 -7.949 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.764 -3.232 -8.435 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.603 -3.220 -9.532 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.585 -5.075 -9.536 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.161 -5.130 -10.556 1.00 0.00 H new ATOM 80 N ILE A 9 -1.512 -5.879 -6.493 1.00 0.00 N ATOM 81 CA ILE A 9 -2.473 -6.112 -5.428 1.00 0.00 C ATOM 82 C ILE A 9 -2.423 -7.584 -5.015 1.00 0.00 C ATOM 83 O ILE A 9 -2.047 -7.904 -3.888 1.00 0.00 O ATOM 84 CB ILE A 9 -3.865 -5.638 -5.849 1.00 0.00 C ATOM 85 CG1 ILE A 9 -3.824 -4.193 -6.351 1.00 0.00 C ATOM 86 CG2 ILE A 9 -4.874 -5.822 -4.714 1.00 0.00 C ATOM 87 CD1 ILE A 9 -3.348 -3.243 -5.249 1.00 0.00 C ATOM 0 H ILE A 9 -1.920 -5.568 -7.375 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.215 -5.525 -4.547 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.200 -6.258 -6.680 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.158 -4.122 -7.211 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.816 -3.894 -6.691 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.855 -5.477 -5.040 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.931 -6.877 -4.445 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.556 -5.243 -3.847 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.328 -2.223 -5.632 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.030 -3.299 -4.401 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.346 -3.530 -4.929 1.00 0.00 H new ATOM 99 N SER A 10 -2.808 -8.441 -5.949 1.00 0.00 N ATOM 100 CA SER A 10 -2.813 -9.872 -5.697 1.00 0.00 C ATOM 101 C SER A 10 -1.494 -10.292 -5.044 1.00 0.00 C ATOM 102 O SER A 10 -1.492 -10.890 -3.969 1.00 0.00 O ATOM 103 CB SER A 10 -3.040 -10.658 -6.989 1.00 0.00 C ATOM 104 OG SER A 10 -4.239 -11.426 -6.943 1.00 0.00 O ATOM 0 H SER A 10 -3.119 -8.172 -6.882 1.00 0.00 H new ATOM 0 HA SER A 10 -3.635 -10.097 -5.018 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.084 -9.967 -7.831 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.192 -11.320 -7.164 1.00 0.00 H new ATOM 0 HG SER A 10 -4.349 -11.912 -7.787 1.00 0.00 H new ATOM 110 N ARG A 11 -0.404 -9.962 -5.722 1.00 0.00 N ATOM 111 CA ARG A 11 0.918 -10.298 -5.221 1.00 0.00 C ATOM 112 C ARG A 11 1.039 -9.916 -3.744 1.00 0.00 C ATOM 113 O ARG A 11 1.547 -10.694 -2.938 1.00 0.00 O ATOM 114 CB ARG A 11 2.008 -9.578 -6.018 1.00 0.00 C ATOM 115 CG ARG A 11 3.365 -10.259 -5.830 1.00 0.00 C ATOM 116 CD ARG A 11 4.318 -9.906 -6.974 1.00 0.00 C ATOM 117 NE ARG A 11 5.715 -10.188 -6.574 1.00 0.00 N ATOM 118 CZ ARG A 11 6.245 -11.417 -6.512 1.00 0.00 C ATOM 119 NH1 ARG A 11 5.499 -12.485 -6.824 1.00 0.00 N ATOM 120 NH2 ARG A 11 7.522 -11.578 -6.138 1.00 0.00 N ATOM 0 H ARG A 11 -0.409 -9.466 -6.613 1.00 0.00 H new ATOM 0 HA ARG A 11 1.052 -11.374 -5.334 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.745 -9.570 -7.076 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.071 -8.538 -5.697 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.802 -9.952 -4.880 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.230 -11.340 -5.784 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.062 -10.483 -7.863 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.211 -8.853 -7.236 1.00 0.00 H new ATOM 0 HE ARG A 11 6.311 -9.397 -6.330 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.527 -12.363 -7.109 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.903 -13.420 -6.777 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.090 -10.765 -5.901 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.925 -12.514 -6.091 1.00 0.00 H new ATOM 134 N LEU A 12 0.565 -8.718 -3.435 1.00 0.00 N ATOM 135 CA LEU A 12 0.614 -8.224 -2.070 1.00 0.00 C ATOM 136 C LEU A 12 -0.310 -9.071 -1.192 1.00 0.00 C ATOM 137 O LEU A 12 0.095 -9.539 -0.128 1.00 0.00 O ATOM 138 CB LEU A 12 0.298 -6.727 -2.030 1.00 0.00 C ATOM 139 CG LEU A 12 1.009 -5.921 -0.941 1.00 0.00 C ATOM 140 CD1 LEU A 12 0.229 -4.648 -0.605 1.00 0.00 C ATOM 141 CD2 LEU A 12 1.265 -6.780 0.299 1.00 0.00 C ATOM 0 H LEU A 12 0.145 -8.075 -4.107 1.00 0.00 H new ATOM 0 HA LEU A 12 1.621 -8.325 -1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.553 -6.296 -2.998 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.777 -6.606 -1.900 1.00 0.00 H new ATOM 0 HG LEU A 12 1.981 -5.612 -1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.755 -4.093 0.172 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.142 -4.029 -1.498 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.766 -4.914 -0.249 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.771 -6.183 1.057 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.315 -7.140 0.695 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.891 -7.631 0.029 1.00 0.00 H new ATOM 153 N ALA A 13 -1.534 -9.242 -1.669 1.00 0.00 N ATOM 154 CA ALA A 13 -2.519 -10.024 -0.941 1.00 0.00 C ATOM 155 C ALA A 13 -1.966 -11.430 -0.694 1.00 0.00 C ATOM 156 O ALA A 13 -2.072 -11.957 0.412 1.00 0.00 O ATOM 157 CB ALA A 13 -3.834 -10.044 -1.722 1.00 0.00 C ATOM 0 H ALA A 13 -1.866 -8.852 -2.551 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.724 -9.574 0.031 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.573 -10.631 -1.176 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.199 -9.025 -1.845 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.668 -10.491 -2.702 1.00 0.00 H new ATOM 163 N GLN A 14 -1.388 -11.996 -1.743 1.00 0.00 N ATOM 164 CA GLN A 14 -0.818 -13.330 -1.655 1.00 0.00 C ATOM 165 C GLN A 14 0.262 -13.375 -0.572 1.00 0.00 C ATOM 166 O GLN A 14 0.484 -14.415 0.046 1.00 0.00 O ATOM 167 CB GLN A 14 -0.259 -13.778 -3.006 1.00 0.00 C ATOM 168 CG GLN A 14 -1.361 -14.372 -3.886 1.00 0.00 C ATOM 169 CD GLN A 14 -0.846 -15.581 -4.670 1.00 0.00 C ATOM 170 OE1 GLN A 14 -0.942 -16.719 -4.241 1.00 0.00 O ATOM 171 NE2 GLN A 14 -0.294 -15.271 -5.840 1.00 0.00 N ATOM 0 H GLN A 14 -1.302 -11.555 -2.659 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.611 -14.025 -1.379 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.199 -12.929 -3.514 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.526 -14.518 -2.851 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.206 -14.670 -3.265 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.726 -13.614 -4.579 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.246 -14.297 -6.139 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.081 -16.007 -6.438 1.00 0.00 H new ATOM 180 N ILE A 15 0.906 -12.234 -0.375 1.00 0.00 N ATOM 181 CA ILE A 15 1.957 -12.130 0.622 1.00 0.00 C ATOM 182 C ILE A 15 1.327 -12.003 2.010 1.00 0.00 C ATOM 183 O ILE A 15 1.849 -12.542 2.984 1.00 0.00 O ATOM 184 CB ILE A 15 2.914 -10.987 0.274 1.00 0.00 C ATOM 185 CG1 ILE A 15 3.650 -11.268 -1.037 1.00 0.00 C ATOM 186 CG2 ILE A 15 3.882 -10.713 1.427 1.00 0.00 C ATOM 187 CD1 ILE A 15 4.112 -9.967 -1.697 1.00 0.00 C ATOM 0 H ILE A 15 0.720 -11.373 -0.889 1.00 0.00 H new ATOM 0 HA ILE A 15 2.566 -13.034 0.630 1.00 0.00 H new ATOM 0 HB ILE A 15 2.325 -10.082 0.125 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.511 -11.908 -0.845 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.994 -11.812 -1.717 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.551 -9.897 1.154 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.318 -10.438 2.318 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.468 -11.609 1.631 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.632 -10.196 -2.627 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.246 -9.340 -1.910 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.787 -9.438 -1.024 1.00 0.00 H new ATOM 199 N GLN A 16 0.213 -11.287 2.056 1.00 0.00 N ATOM 200 CA GLN A 16 -0.494 -11.083 3.309 1.00 0.00 C ATOM 201 C GLN A 16 -1.088 -12.403 3.805 1.00 0.00 C ATOM 202 O GLN A 16 -1.167 -12.639 5.009 1.00 0.00 O ATOM 203 CB GLN A 16 -1.579 -10.015 3.159 1.00 0.00 C ATOM 204 CG GLN A 16 -0.975 -8.674 2.739 1.00 0.00 C ATOM 205 CD GLN A 16 0.355 -8.425 3.454 1.00 0.00 C ATOM 206 OE1 GLN A 16 1.367 -8.113 2.848 1.00 0.00 O ATOM 207 NE2 GLN A 16 0.297 -8.579 4.774 1.00 0.00 N ATOM 0 H GLN A 16 -0.217 -10.841 1.246 1.00 0.00 H new ATOM 0 HA GLN A 16 0.220 -10.727 4.052 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.310 -10.336 2.418 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.112 -9.898 4.103 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.820 -8.663 1.660 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.672 -7.869 2.969 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.583 -8.841 5.219 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.132 -8.435 5.341 1.00 0.00 H new ATOM 216 N GLN A 17 -1.491 -13.229 2.850 1.00 0.00 N ATOM 217 CA GLN A 17 -2.076 -14.519 3.174 1.00 0.00 C ATOM 218 C GLN A 17 -0.976 -15.561 3.391 1.00 0.00 C ATOM 219 O GLN A 17 -1.060 -16.375 4.309 1.00 0.00 O ATOM 220 CB GLN A 17 -3.050 -14.969 2.084 1.00 0.00 C ATOM 221 CG GLN A 17 -2.325 -15.762 0.994 1.00 0.00 C ATOM 222 CD GLN A 17 -3.284 -16.143 -0.136 1.00 0.00 C ATOM 223 OE1 GLN A 17 -2.715 -16.181 -1.338 1.00 0.00 O flip ATOM 224 NE2 GLN A 17 -4.461 -16.386 0.070 1.00 0.00 N flip ATOM 0 H GLN A 17 -1.424 -13.030 1.852 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.641 -14.417 4.100 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.835 -15.583 2.524 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.536 -14.098 1.643 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.503 -15.169 0.594 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.888 -16.663 1.424 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.833 -16.338 1.018 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.073 -16.637 -0.706 1.00 0.00 H new ATOM 233 N ALA A 18 0.030 -15.500 2.531 1.00 0.00 N ATOM 234 CA ALA A 18 1.145 -16.428 2.617 1.00 0.00 C ATOM 235 C ALA A 18 1.917 -16.172 3.913 1.00 0.00 C ATOM 236 O ALA A 18 2.516 -17.088 4.474 1.00 0.00 O ATOM 237 CB ALA A 18 2.026 -16.284 1.375 1.00 0.00 C ATOM 0 H ALA A 18 0.096 -14.823 1.771 1.00 0.00 H new ATOM 0 HA ALA A 18 0.787 -17.457 2.645 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.862 -16.980 1.439 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.438 -16.505 0.484 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.406 -15.264 1.315 1.00 0.00 H new ATOM 243 N ARG A 19 1.877 -14.922 4.351 1.00 0.00 N ATOM 244 CA ARG A 19 2.566 -14.534 5.570 1.00 0.00 C ATOM 245 C ARG A 19 1.741 -14.933 6.796 1.00 0.00 C ATOM 246 O ARG A 19 2.271 -15.029 7.901 1.00 0.00 O ATOM 247 CB ARG A 19 2.819 -13.026 5.604 1.00 0.00 C ATOM 248 CG ARG A 19 4.061 -12.661 4.789 1.00 0.00 C ATOM 249 CD ARG A 19 4.372 -11.167 4.902 1.00 0.00 C ATOM 250 NE ARG A 19 5.836 -10.951 4.868 1.00 0.00 N ATOM 251 CZ ARG A 19 6.639 -11.076 5.934 1.00 0.00 C ATOM 252 NH1 ARG A 19 6.125 -11.417 7.123 1.00 0.00 N ATOM 253 NH2 ARG A 19 7.956 -10.860 5.810 1.00 0.00 N ATOM 0 H ARG A 19 1.378 -14.165 3.883 1.00 0.00 H new ATOM 0 HA ARG A 19 3.525 -15.052 5.588 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.951 -12.499 5.207 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.947 -12.698 6.636 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.914 -13.241 5.140 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.905 -12.925 3.743 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.897 -10.625 4.084 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.959 -10.770 5.829 1.00 0.00 H new ATOM 0 HE ARG A 19 6.260 -10.691 3.978 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.123 -11.582 7.217 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.736 -11.512 7.934 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.347 -10.600 4.904 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.567 -10.955 6.621 1.00 0.00 H new ATOM 267 N LYS A 20 0.456 -15.155 6.558 1.00 0.00 N ATOM 268 CA LYS A 20 -0.447 -15.541 7.628 1.00 0.00 C ATOM 269 C LYS A 20 -0.602 -14.373 8.605 1.00 0.00 C ATOM 270 O LYS A 20 -0.868 -14.580 9.788 1.00 0.00 O ATOM 271 CB LYS A 20 0.027 -16.837 8.289 1.00 0.00 C ATOM 272 CG LYS A 20 -0.173 -18.033 7.357 1.00 0.00 C ATOM 273 CD LYS A 20 -0.790 -19.215 8.107 1.00 0.00 C ATOM 274 CE LYS A 20 -1.096 -20.371 7.152 1.00 0.00 C ATOM 275 NZ LYS A 20 -2.521 -20.759 7.247 1.00 0.00 N ATOM 0 H LYS A 20 0.020 -15.075 5.640 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.438 -15.758 7.230 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.081 -16.750 8.554 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.522 -16.998 9.216 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.819 -17.748 6.527 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.785 -18.329 6.929 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.106 -19.553 8.886 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.706 -18.897 8.604 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.860 -20.077 6.129 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.464 -21.226 7.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.711 -21.545 6.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.735 -21.059 8.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.120 -19.946 6.996 1.00 0.00 H new ATOM 289 N GLU A 21 -0.430 -13.172 8.073 1.00 0.00 N ATOM 290 CA GLU A 21 -0.547 -11.971 8.884 1.00 0.00 C ATOM 291 C GLU A 21 -1.955 -11.385 8.762 1.00 0.00 C ATOM 292 O GLU A 21 -2.765 -11.511 9.680 1.00 0.00 O ATOM 293 CB GLU A 21 0.512 -10.940 8.491 1.00 0.00 C ATOM 294 CG GLU A 21 1.922 -11.480 8.741 1.00 0.00 C ATOM 295 CD GLU A 21 2.266 -11.447 10.231 1.00 0.00 C ATOM 296 OE1 GLU A 21 1.821 -12.379 10.937 1.00 0.00 O ATOM 297 OE2 GLU A 21 2.965 -10.492 10.632 1.00 0.00 O ATOM 0 H GLU A 21 -0.211 -13.004 7.091 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.375 -12.240 9.926 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.399 -10.681 7.438 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.363 -10.024 9.063 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.995 -12.502 8.370 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.647 -10.886 8.184 1.00 0.00 H new ATOM 304 N LYS A 22 -2.204 -10.756 7.623 1.00 0.00 N ATOM 305 CA LYS A 22 -3.500 -10.150 7.370 1.00 0.00 C ATOM 306 C LYS A 22 -3.434 -9.339 6.074 1.00 0.00 C ATOM 307 O LYS A 22 -2.465 -8.621 5.835 1.00 0.00 O ATOM 308 CB LYS A 22 -3.956 -9.336 8.582 1.00 0.00 C ATOM 309 CG LYS A 22 -5.302 -9.840 9.106 1.00 0.00 C ATOM 310 CD LYS A 22 -6.196 -8.674 9.533 1.00 0.00 C ATOM 311 CE LYS A 22 -6.147 -8.473 11.049 1.00 0.00 C ATOM 312 NZ LYS A 22 -5.887 -7.052 11.375 1.00 0.00 N ATOM 0 H LYS A 22 -1.530 -10.653 6.865 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.259 -10.919 7.227 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.207 -9.401 9.371 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.039 -8.284 8.308 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.803 -10.422 8.332 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.140 -10.507 9.952 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.874 -7.762 9.031 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.223 -8.865 9.221 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.091 -8.788 11.494 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.366 -9.100 11.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.857 -6.933 12.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.975 -6.763 10.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.646 -6.461 10.980 1.00 0.00 H new ATOM 326 N GLU A 23 -4.479 -9.482 5.271 1.00 0.00 N ATOM 327 CA GLU A 23 -4.552 -8.771 4.006 1.00 0.00 C ATOM 328 C GLU A 23 -4.085 -7.325 4.181 1.00 0.00 C ATOM 329 O GLU A 23 -4.057 -6.809 5.297 1.00 0.00 O ATOM 330 CB GLU A 23 -5.968 -8.825 3.428 1.00 0.00 C ATOM 331 CG GLU A 23 -6.110 -9.975 2.430 1.00 0.00 C ATOM 332 CD GLU A 23 -7.410 -9.852 1.633 1.00 0.00 C ATOM 333 OE1 GLU A 23 -8.462 -10.218 2.200 1.00 0.00 O ATOM 334 OE2 GLU A 23 -7.323 -9.393 0.473 1.00 0.00 O ATOM 0 H GLU A 23 -5.281 -10.079 5.472 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.886 -9.263 3.296 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.690 -8.949 4.236 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.200 -7.881 2.935 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.260 -9.976 1.748 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.094 -10.927 2.961 1.00 0.00 H new ATOM 341 N PRO A 24 -3.722 -6.695 3.032 1.00 0.00 N ATOM 342 CA PRO A 24 -3.258 -5.318 3.047 1.00 0.00 C ATOM 343 C PRO A 24 -4.425 -4.349 3.251 1.00 0.00 C ATOM 344 O PRO A 24 -5.545 -4.622 2.824 1.00 0.00 O ATOM 345 CB PRO A 24 -2.552 -5.126 1.715 1.00 0.00 C ATOM 346 CG PRO A 24 -3.046 -6.247 0.816 1.00 0.00 C ATOM 347 CD PRO A 24 -3.744 -7.274 1.692 1.00 0.00 C ATOM 0 HA PRO A 24 -2.580 -5.111 3.875 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.784 -4.151 1.287 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.470 -5.171 1.837 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -3.732 -5.858 0.063 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -2.212 -6.704 0.282 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.765 -7.453 1.355 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.227 -8.233 1.667 1.00 0.00 H new ATOM 355 N ASP A 25 -4.121 -3.236 3.903 1.00 0.00 N ATOM 356 CA ASP A 25 -5.130 -2.225 4.169 1.00 0.00 C ATOM 357 C ASP A 25 -4.800 -0.961 3.373 1.00 0.00 C ATOM 358 O ASP A 25 -3.895 -0.212 3.737 1.00 0.00 O ATOM 359 CB ASP A 25 -5.161 -1.855 5.653 1.00 0.00 C ATOM 360 CG ASP A 25 -6.256 -2.546 6.469 1.00 0.00 C ATOM 361 OD1 ASP A 25 -7.020 -3.319 5.852 1.00 0.00 O ATOM 362 OD2 ASP A 25 -6.303 -2.285 7.690 1.00 0.00 O ATOM 0 H ASP A 25 -3.190 -3.012 4.255 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.099 -2.630 3.879 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.194 -2.097 6.093 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.290 -0.776 5.740 1.00 0.00 H new ATOM 367 N TYR A 26 -5.554 -0.761 2.301 1.00 0.00 N ATOM 368 CA TYR A 26 -5.353 0.399 1.451 1.00 0.00 C ATOM 369 C TYR A 26 -6.150 1.600 1.964 1.00 0.00 C ATOM 370 O TYR A 26 -7.274 1.446 2.441 1.00 0.00 O ATOM 371 CB TYR A 26 -5.879 0.006 0.069 1.00 0.00 C ATOM 372 CG TYR A 26 -5.066 -1.093 -0.617 1.00 0.00 C ATOM 373 CD1 TYR A 26 -5.381 -2.420 -0.404 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.017 -0.758 -1.449 1.00 0.00 C ATOM 375 CE1 TYR A 26 -4.615 -3.454 -1.050 1.00 0.00 C ATOM 376 CE2 TYR A 26 -3.251 -1.792 -2.095 1.00 0.00 C ATOM 377 CZ TYR A 26 -3.588 -3.089 -1.864 1.00 0.00 C ATOM 378 OH TYR A 26 -2.865 -4.066 -2.474 1.00 0.00 O ATOM 0 H TYR A 26 -6.305 -1.383 2.003 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.301 0.683 1.433 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.912 -0.328 0.166 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.888 0.889 -0.570 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.202 -2.683 0.247 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.771 0.280 -1.616 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.851 -4.496 -0.892 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.428 -1.543 -2.748 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.050 -4.927 -2.043 1.00 0.00 H new ATOM 388 N ILE A 27 -5.538 2.769 1.850 1.00 0.00 N ATOM 389 CA ILE A 27 -6.176 3.996 2.297 1.00 0.00 C ATOM 390 C ILE A 27 -5.968 5.087 1.245 1.00 0.00 C ATOM 391 O ILE A 27 -4.851 5.296 0.775 1.00 0.00 O ATOM 392 CB ILE A 27 -5.677 4.382 3.691 1.00 0.00 C ATOM 393 CG1 ILE A 27 -5.536 3.149 4.584 1.00 0.00 C ATOM 394 CG2 ILE A 27 -6.579 5.446 4.320 1.00 0.00 C ATOM 395 CD1 ILE A 27 -4.093 2.639 4.592 1.00 0.00 C ATOM 0 H ILE A 27 -4.606 2.893 1.454 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.252 3.851 2.397 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.684 4.820 3.590 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.844 3.395 5.600 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -6.202 2.362 4.231 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -6.203 5.703 5.310 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.584 6.337 3.691 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.594 5.058 4.407 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.021 1.762 5.235 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.796 2.371 3.578 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.433 3.420 4.969 1.00 0.00 H new ATOM 407 N LEU A 28 -7.062 5.753 0.905 1.00 0.00 N ATOM 408 CA LEU A 28 -7.014 6.817 -0.083 1.00 0.00 C ATOM 409 C LEU A 28 -6.431 8.078 0.560 1.00 0.00 C ATOM 410 O LEU A 28 -6.950 8.563 1.564 1.00 0.00 O ATOM 411 CB LEU A 28 -8.393 7.028 -0.711 1.00 0.00 C ATOM 412 CG LEU A 28 -8.471 8.080 -1.819 1.00 0.00 C ATOM 413 CD1 LEU A 28 -7.860 7.554 -3.119 1.00 0.00 C ATOM 414 CD2 LEU A 28 -9.910 8.563 -2.016 1.00 0.00 C ATOM 0 H LEU A 28 -7.987 5.576 1.296 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.354 6.543 -0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.735 6.076 -1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.091 7.308 0.078 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.880 8.943 -1.512 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.929 8.322 -3.890 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.813 7.300 -2.952 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.402 6.665 -3.442 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.938 9.310 -2.809 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.543 7.719 -2.290 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -10.276 9.004 -1.089 1.00 0.00 H new ATOM 426 N LEU A 29 -5.361 8.571 -0.045 1.00 0.00 N ATOM 427 CA LEU A 29 -4.702 9.766 0.455 1.00 0.00 C ATOM 428 C LEU A 29 -5.472 11.002 -0.015 1.00 0.00 C ATOM 429 O LEU A 29 -5.971 11.774 0.802 1.00 0.00 O ATOM 430 CB LEU A 29 -3.226 9.771 0.054 1.00 0.00 C ATOM 431 CG LEU A 29 -2.317 8.814 0.827 1.00 0.00 C ATOM 432 CD1 LEU A 29 -0.842 9.121 0.559 1.00 0.00 C ATOM 433 CD2 LEU A 29 -2.644 8.834 2.322 1.00 0.00 C ATOM 0 H LEU A 29 -4.933 8.165 -0.877 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.712 9.779 1.545 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.157 9.528 -1.006 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.841 10.783 0.175 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.505 7.802 0.470 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.218 8.426 1.121 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.636 9.014 -0.506 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.620 10.142 0.871 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.983 8.145 2.848 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.502 9.842 2.712 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.680 8.529 2.472 1.00 0.00 H new ATOM 445 N SER A 30 -5.543 11.151 -1.329 1.00 0.00 N ATOM 446 CA SER A 30 -6.244 12.280 -1.917 1.00 0.00 C ATOM 447 C SER A 30 -6.378 12.083 -3.428 1.00 0.00 C ATOM 448 O SER A 30 -5.742 11.200 -4.002 1.00 0.00 O ATOM 449 CB SER A 30 -5.520 13.594 -1.616 1.00 0.00 C ATOM 450 OG SER A 30 -6.355 14.515 -0.918 1.00 0.00 O ATOM 0 H SER A 30 -5.127 10.509 -2.003 1.00 0.00 H new ATOM 0 HA SER A 30 -7.239 12.334 -1.474 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.629 13.390 -1.022 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.184 14.045 -2.550 1.00 0.00 H new ATOM 0 HG SER A 30 -5.857 15.340 -0.743 1.00 0.00 H new ATOM 456 N GLU A 31 -7.211 12.920 -4.030 1.00 0.00 N ATOM 457 CA GLU A 31 -7.437 12.849 -5.464 1.00 0.00 C ATOM 458 C GLU A 31 -7.127 14.197 -6.118 1.00 0.00 C ATOM 459 O GLU A 31 -7.822 15.182 -5.876 1.00 0.00 O ATOM 460 CB GLU A 31 -8.869 12.406 -5.771 1.00 0.00 C ATOM 461 CG GLU A 31 -9.248 11.170 -4.954 1.00 0.00 C ATOM 462 CD GLU A 31 -10.573 11.384 -4.218 1.00 0.00 C ATOM 463 OE1 GLU A 31 -10.572 12.206 -3.276 1.00 0.00 O ATOM 464 OE2 GLU A 31 -11.556 10.722 -4.615 1.00 0.00 O ATOM 0 H GLU A 31 -7.737 13.651 -3.551 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.763 12.102 -5.882 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.560 13.219 -5.549 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.966 12.187 -6.834 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.329 10.305 -5.613 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.460 10.950 -4.234 1.00 0.00 H new ATOM 605 N GLU A 39 -4.549 12.594 -11.062 1.00 0.00 N ATOM 606 CA GLU A 39 -3.783 11.589 -10.343 1.00 0.00 C ATOM 607 C GLU A 39 -4.438 11.288 -8.993 1.00 0.00 C ATOM 608 O GLU A 39 -4.968 12.187 -8.342 1.00 0.00 O ATOM 609 CB GLU A 39 -2.331 12.033 -10.162 1.00 0.00 C ATOM 610 CG GLU A 39 -1.486 10.910 -9.557 1.00 0.00 C ATOM 611 CD GLU A 39 0.008 11.194 -9.728 1.00 0.00 C ATOM 612 OE1 GLU A 39 0.494 12.111 -9.031 1.00 0.00 O ATOM 613 OE2 GLU A 39 0.630 10.488 -10.551 1.00 0.00 O ATOM 0 HA GLU A 39 -3.777 10.673 -10.934 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.914 12.328 -11.125 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.293 12.910 -9.516 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.721 10.804 -8.498 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.737 9.963 -10.035 1.00 0.00 H new ATOM 620 N PHE A 40 -4.379 10.021 -8.613 1.00 0.00 N ATOM 621 CA PHE A 40 -4.959 9.590 -7.352 1.00 0.00 C ATOM 622 C PHE A 40 -3.890 9.001 -6.429 1.00 0.00 C ATOM 623 O PHE A 40 -3.188 8.063 -6.806 1.00 0.00 O ATOM 624 CB PHE A 40 -5.987 8.506 -7.680 1.00 0.00 C ATOM 625 CG PHE A 40 -7.311 9.047 -8.223 1.00 0.00 C ATOM 626 CD1 PHE A 40 -7.370 9.561 -9.481 1.00 0.00 C ATOM 627 CD2 PHE A 40 -8.428 9.015 -7.449 1.00 0.00 C ATOM 628 CE1 PHE A 40 -8.599 10.064 -9.986 1.00 0.00 C ATOM 629 CE2 PHE A 40 -9.657 9.517 -7.954 1.00 0.00 C ATOM 630 CZ PHE A 40 -9.716 10.031 -9.211 1.00 0.00 C ATOM 0 H PHE A 40 -3.938 9.278 -9.156 1.00 0.00 H new ATOM 0 HA PHE A 40 -5.413 10.440 -6.842 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -5.558 7.823 -8.413 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -6.186 7.924 -6.780 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -6.483 9.587 -10.096 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -8.381 8.608 -6.450 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -8.646 10.472 -10.985 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -10.545 9.490 -7.339 1.00 0.00 H new ATOM 0 HZ PHE A 40 -10.650 10.413 -9.594 1.00 0.00 H new ATOM 640 N VAL A 41 -3.800 9.574 -5.239 1.00 0.00 N ATOM 641 CA VAL A 41 -2.828 9.117 -4.259 1.00 0.00 C ATOM 642 C VAL A 41 -3.448 8.003 -3.414 1.00 0.00 C ATOM 643 O VAL A 41 -4.452 8.219 -2.735 1.00 0.00 O ATOM 644 CB VAL A 41 -2.334 10.299 -3.422 1.00 0.00 C ATOM 645 CG1 VAL A 41 -1.159 9.886 -2.532 1.00 0.00 C ATOM 646 CG2 VAL A 41 -1.957 11.483 -4.314 1.00 0.00 C ATOM 0 H VAL A 41 -4.384 10.351 -4.930 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.952 8.699 -4.755 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.151 10.616 -2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.826 10.744 -1.947 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.475 9.089 -1.859 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.338 9.531 -3.155 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.609 12.309 -3.694 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.163 11.184 -4.999 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.829 11.800 -4.886 1.00 0.00 H new ATOM 656 N MET A 42 -2.826 6.836 -3.482 1.00 0.00 N ATOM 657 CA MET A 42 -3.304 5.688 -2.731 1.00 0.00 C ATOM 658 C MET A 42 -2.263 5.230 -1.706 1.00 0.00 C ATOM 659 O MET A 42 -1.062 5.368 -1.932 1.00 0.00 O ATOM 660 CB MET A 42 -3.611 4.539 -3.694 1.00 0.00 C ATOM 661 CG MET A 42 -4.720 3.642 -3.142 1.00 0.00 C ATOM 662 SD MET A 42 -6.211 4.593 -2.898 1.00 0.00 S ATOM 663 CE MET A 42 -7.372 3.274 -2.583 1.00 0.00 C ATOM 0 H MET A 42 -1.994 6.660 -4.046 1.00 0.00 H new ATOM 0 HA MET A 42 -4.209 5.979 -2.197 1.00 0.00 H new ATOM 0 HB2 MET A 42 -3.912 4.941 -4.661 1.00 0.00 H new ATOM 0 HB3 MET A 42 -2.710 3.949 -3.860 1.00 0.00 H new ATOM 0 HG2 MET A 42 -4.912 2.821 -3.832 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.404 3.198 -2.198 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.362 3.695 -2.408 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.408 2.607 -3.445 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.056 2.713 -1.703 1.00 0.00 H new ATOM 673 N GLN A 43 -2.763 4.696 -0.602 1.00 0.00 N ATOM 674 CA GLN A 43 -1.891 4.217 0.458 1.00 0.00 C ATOM 675 C GLN A 43 -2.151 2.734 0.730 1.00 0.00 C ATOM 676 O GLN A 43 -3.244 2.234 0.470 1.00 0.00 O ATOM 677 CB GLN A 43 -2.070 5.047 1.731 1.00 0.00 C ATOM 678 CG GLN A 43 -0.819 4.980 2.609 1.00 0.00 C ATOM 679 CD GLN A 43 -0.905 5.982 3.763 1.00 0.00 C ATOM 680 OE1 GLN A 43 -0.052 6.836 3.942 1.00 0.00 O ATOM 681 NE2 GLN A 43 -1.979 5.829 4.532 1.00 0.00 N ATOM 0 H GLN A 43 -3.760 4.584 -0.418 1.00 0.00 H new ATOM 0 HA GLN A 43 -0.857 4.331 0.131 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.278 6.084 1.467 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.931 4.681 2.290 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.703 3.972 3.006 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.065 5.189 2.006 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.654 5.093 4.325 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -2.128 6.448 5.329 1.00 0.00 H new ATOM 690 N VAL A 44 -1.127 2.073 1.249 1.00 0.00 N ATOM 691 CA VAL A 44 -1.230 0.657 1.559 1.00 0.00 C ATOM 692 C VAL A 44 -0.544 0.381 2.898 1.00 0.00 C ATOM 693 O VAL A 44 0.578 0.829 3.129 1.00 0.00 O ATOM 694 CB VAL A 44 -0.656 -0.174 0.410 1.00 0.00 C ATOM 695 CG1 VAL A 44 0.862 -0.001 0.314 1.00 0.00 C ATOM 696 CG2 VAL A 44 -1.031 -1.649 0.558 1.00 0.00 C ATOM 0 H VAL A 44 -0.222 2.492 1.463 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.275 0.364 1.663 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.095 0.191 -0.519 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.245 -0.602 -0.511 1.00 0.00 H new ATOM 0 HG12 VAL A 44 1.098 1.049 0.138 1.00 0.00 H new ATOM 0 HG13 VAL A 44 1.325 -0.326 1.246 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.610 -2.216 -0.272 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.634 -2.033 1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.116 -1.751 0.554 1.00 0.00 H new ATOM 706 N LYS A 45 -1.246 -0.357 3.746 1.00 0.00 N ATOM 707 CA LYS A 45 -0.718 -0.698 5.056 1.00 0.00 C ATOM 708 C LYS A 45 -0.640 -2.221 5.188 1.00 0.00 C ATOM 709 O LYS A 45 -1.655 -2.909 5.088 1.00 0.00 O ATOM 710 CB LYS A 45 -1.540 -0.026 6.157 1.00 0.00 C ATOM 711 CG LYS A 45 -0.662 0.330 7.357 1.00 0.00 C ATOM 712 CD LYS A 45 -1.516 0.718 8.566 1.00 0.00 C ATOM 713 CE LYS A 45 -1.353 2.202 8.899 1.00 0.00 C ATOM 714 NZ LYS A 45 -2.075 2.536 10.147 1.00 0.00 N ATOM 0 H LYS A 45 -2.176 -0.728 3.551 1.00 0.00 H new ATOM 0 HA LYS A 45 0.296 -0.315 5.170 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.010 0.876 5.765 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.343 -0.692 6.474 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.028 -0.519 7.613 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.000 1.155 7.095 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.564 0.501 8.360 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -1.229 0.115 9.427 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.295 2.442 9.008 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.734 2.809 8.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.954 3.547 10.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.087 2.326 10.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.693 1.970 10.931 1.00 0.00 H new ATOM 728 N VAL A 46 0.574 -2.702 5.412 1.00 0.00 N ATOM 729 CA VAL A 46 0.797 -4.130 5.560 1.00 0.00 C ATOM 730 C VAL A 46 1.596 -4.387 6.839 1.00 0.00 C ATOM 731 O VAL A 46 2.779 -4.057 6.913 1.00 0.00 O ATOM 732 CB VAL A 46 1.478 -4.685 4.307 1.00 0.00 C ATOM 733 CG1 VAL A 46 2.298 -5.935 4.637 1.00 0.00 C ATOM 734 CG2 VAL A 46 0.453 -4.976 3.209 1.00 0.00 C ATOM 0 H VAL A 46 1.413 -2.128 5.495 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.152 -4.657 5.659 1.00 0.00 H new ATOM 0 HB VAL A 46 2.163 -3.924 3.933 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.772 -6.310 3.729 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.065 -5.684 5.370 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.642 -6.703 5.047 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.963 -5.369 2.330 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.267 -5.710 3.569 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.068 -4.056 2.945 1.00 0.00 H new ATOM 744 N GLY A 47 0.919 -4.975 7.814 1.00 0.00 N ATOM 745 CA GLY A 47 1.551 -5.280 9.086 1.00 0.00 C ATOM 746 C GLY A 47 2.092 -4.011 9.748 1.00 0.00 C ATOM 747 O GLY A 47 1.323 -3.181 10.229 1.00 0.00 O ATOM 0 H GLY A 47 -0.061 -5.248 7.749 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.831 -5.761 9.748 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.364 -5.989 8.931 1.00 0.00 H new ATOM 751 N ASN A 48 3.413 -3.901 9.750 1.00 0.00 N ATOM 752 CA ASN A 48 4.066 -2.747 10.345 1.00 0.00 C ATOM 753 C ASN A 48 4.749 -1.931 9.246 1.00 0.00 C ATOM 754 O ASN A 48 5.705 -1.204 9.511 1.00 0.00 O ATOM 755 CB ASN A 48 5.137 -3.178 11.349 1.00 0.00 C ATOM 756 CG ASN A 48 4.860 -2.589 12.734 1.00 0.00 C ATOM 757 OD1 ASN A 48 3.876 -2.903 13.384 1.00 0.00 O ATOM 758 ND2 ASN A 48 5.778 -1.720 13.146 1.00 0.00 N ATOM 0 H ASN A 48 4.048 -4.591 9.349 1.00 0.00 H new ATOM 0 HA ASN A 48 3.307 -2.157 10.858 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.165 -4.266 11.412 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.118 -2.853 11.002 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.683 -1.271 14.057 1.00 0.00 H new ATOM 0 HD22 ASN A 48 6.578 -1.502 12.551 1.00 0.00 H new ATOM 765 N GLU A 49 4.231 -2.078 8.036 1.00 0.00 N ATOM 766 CA GLU A 49 4.779 -1.363 6.895 1.00 0.00 C ATOM 767 C GLU A 49 3.670 -0.609 6.159 1.00 0.00 C ATOM 768 O GLU A 49 2.498 -0.967 6.260 1.00 0.00 O ATOM 769 CB GLU A 49 5.513 -2.317 5.951 1.00 0.00 C ATOM 770 CG GLU A 49 6.964 -2.518 6.394 1.00 0.00 C ATOM 771 CD GLU A 49 7.074 -3.655 7.412 1.00 0.00 C ATOM 772 OE1 GLU A 49 6.463 -4.714 7.148 1.00 0.00 O ATOM 773 OE2 GLU A 49 7.766 -3.441 8.430 1.00 0.00 O ATOM 0 H GLU A 49 3.438 -2.682 7.820 1.00 0.00 H new ATOM 0 HA GLU A 49 5.505 -0.637 7.261 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.000 -3.278 5.928 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.490 -1.919 4.936 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.585 -2.740 5.526 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.346 -1.595 6.831 1.00 0.00 H new ATOM 780 N VAL A 50 4.080 0.423 5.435 1.00 0.00 N ATOM 781 CA VAL A 50 3.136 1.231 4.682 1.00 0.00 C ATOM 782 C VAL A 50 3.772 1.646 3.354 1.00 0.00 C ATOM 783 O VAL A 50 4.995 1.714 3.242 1.00 0.00 O ATOM 784 CB VAL A 50 2.679 2.423 5.525 1.00 0.00 C ATOM 785 CG1 VAL A 50 3.431 3.695 5.129 1.00 0.00 C ATOM 786 CG2 VAL A 50 1.166 2.625 5.416 1.00 0.00 C ATOM 0 H VAL A 50 5.053 0.718 5.354 1.00 0.00 H new ATOM 0 HA VAL A 50 2.241 0.654 4.447 1.00 0.00 H new ATOM 0 HB VAL A 50 2.914 2.205 6.567 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.087 4.527 5.743 1.00 0.00 H new ATOM 0 HG12 VAL A 50 4.500 3.548 5.282 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.242 3.917 4.079 1.00 0.00 H new ATOM 0 HG21 VAL A 50 0.868 3.479 6.025 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.898 2.810 4.376 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.653 1.731 5.770 1.00 0.00 H new ATOM 796 N ALA A 51 2.913 1.913 2.381 1.00 0.00 N ATOM 797 CA ALA A 51 3.376 2.320 1.065 1.00 0.00 C ATOM 798 C ALA A 51 2.311 3.197 0.404 1.00 0.00 C ATOM 799 O ALA A 51 1.226 3.383 0.953 1.00 0.00 O ATOM 800 CB ALA A 51 3.707 1.079 0.234 1.00 0.00 C ATOM 0 H ALA A 51 1.899 1.855 2.478 1.00 0.00 H new ATOM 0 HA ALA A 51 4.288 2.912 1.145 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.054 1.384 -0.753 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.488 0.505 0.732 1.00 0.00 H new ATOM 0 HB3 ALA A 51 2.814 0.462 0.130 1.00 0.00 H new ATOM 806 N THR A 52 2.658 3.713 -0.766 1.00 0.00 N ATOM 807 CA THR A 52 1.746 4.566 -1.508 1.00 0.00 C ATOM 808 C THR A 52 1.881 4.311 -3.011 1.00 0.00 C ATOM 809 O THR A 52 2.910 3.819 -3.471 1.00 0.00 O ATOM 810 CB THR A 52 2.025 6.016 -1.110 1.00 0.00 C ATOM 811 OG1 THR A 52 3.441 6.068 -0.959 1.00 0.00 O ATOM 812 CG2 THR A 52 1.489 6.355 0.282 1.00 0.00 C ATOM 0 H THR A 52 3.559 3.556 -1.218 1.00 0.00 H new ATOM 0 HA THR A 52 0.708 4.341 -1.264 1.00 0.00 H new ATOM 0 HB THR A 52 1.577 6.686 -1.844 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.710 6.975 -0.703 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.714 7.396 0.515 1.00 0.00 H new ATOM 0 HG22 THR A 52 0.410 6.203 0.303 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.961 5.708 1.021 1.00 0.00 H new ATOM 820 N GLY A 53 0.827 4.659 -3.735 1.00 0.00 N ATOM 821 CA GLY A 53 0.815 4.474 -5.176 1.00 0.00 C ATOM 822 C GLY A 53 0.047 5.603 -5.867 1.00 0.00 C ATOM 823 O GLY A 53 -0.870 6.181 -5.286 1.00 0.00 O ATOM 0 H GLY A 53 -0.025 5.068 -3.350 1.00 0.00 H new ATOM 0 HA2 GLY A 53 1.838 4.443 -5.551 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.357 3.515 -5.419 1.00 0.00 H new ATOM 827 N THR A 54 0.450 5.883 -7.098 1.00 0.00 N ATOM 828 CA THR A 54 -0.188 6.932 -7.874 1.00 0.00 C ATOM 829 C THR A 54 -0.408 6.470 -9.316 1.00 0.00 C ATOM 830 O THR A 54 0.363 5.666 -9.838 1.00 0.00 O ATOM 831 CB THR A 54 0.673 8.192 -7.764 1.00 0.00 C ATOM 832 OG1 THR A 54 1.962 7.770 -8.200 1.00 0.00 O ATOM 833 CG2 THR A 54 0.893 8.626 -6.314 1.00 0.00 C ATOM 0 H THR A 54 1.211 5.401 -7.577 1.00 0.00 H new ATOM 0 HA THR A 54 -1.180 7.164 -7.485 1.00 0.00 H new ATOM 0 HB THR A 54 0.201 9.004 -8.318 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.584 8.526 -8.162 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.510 9.524 -6.293 1.00 0.00 H new ATOM 0 HG22 THR A 54 -0.069 8.836 -5.847 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.395 7.828 -5.768 1.00 0.00 H new ATOM 841 N GLY A 55 -1.463 6.998 -9.918 1.00 0.00 N ATOM 842 CA GLY A 55 -1.794 6.650 -11.289 1.00 0.00 C ATOM 843 C GLY A 55 -2.873 7.580 -11.846 1.00 0.00 C ATOM 844 O GLY A 55 -3.154 8.628 -11.266 1.00 0.00 O ATOM 0 H GLY A 55 -2.100 7.664 -9.481 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -0.900 6.712 -11.910 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.141 5.618 -11.332 1.00 0.00 H new ATOM 848 N PRO A 56 -3.464 7.154 -12.995 1.00 0.00 N ATOM 849 CA PRO A 56 -4.506 7.937 -13.637 1.00 0.00 C ATOM 850 C PRO A 56 -5.827 7.822 -12.874 1.00 0.00 C ATOM 851 O PRO A 56 -6.722 8.648 -13.046 1.00 0.00 O ATOM 852 CB PRO A 56 -4.589 7.394 -15.054 1.00 0.00 C ATOM 853 CG PRO A 56 -3.924 6.028 -15.017 1.00 0.00 C ATOM 854 CD PRO A 56 -3.156 5.919 -13.710 1.00 0.00 C ATOM 0 HA PRO A 56 -4.285 9.004 -13.646 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -5.626 7.315 -15.382 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -4.082 8.056 -15.756 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -4.671 5.238 -15.088 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -3.251 5.908 -15.866 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.467 5.043 -13.140 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -2.085 5.820 -13.887 1.00 0.00 H new ATOM 862 N ASN A 57 -5.907 6.790 -12.046 1.00 0.00 N ATOM 863 CA ASN A 57 -7.104 6.556 -11.256 1.00 0.00 C ATOM 864 C ASN A 57 -6.729 5.793 -9.984 1.00 0.00 C ATOM 865 O ASN A 57 -5.698 5.125 -9.938 1.00 0.00 O ATOM 866 CB ASN A 57 -8.120 5.714 -12.031 1.00 0.00 C ATOM 867 CG ASN A 57 -7.587 5.353 -13.419 1.00 0.00 C ATOM 868 OD1 ASN A 57 -7.412 6.196 -14.283 1.00 0.00 O ATOM 869 ND2 ASN A 57 -7.341 4.056 -13.584 1.00 0.00 N ATOM 0 H ASN A 57 -5.163 6.107 -11.905 1.00 0.00 H new ATOM 0 HA ASN A 57 -7.545 7.524 -11.018 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.343 4.803 -11.475 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.055 6.265 -12.129 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.984 3.714 -14.476 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.510 3.403 -12.818 1.00 0.00 H new ATOM 876 N LYS A 58 -7.588 5.918 -8.983 1.00 0.00 N ATOM 877 CA LYS A 58 -7.360 5.248 -7.714 1.00 0.00 C ATOM 878 C LYS A 58 -7.040 3.774 -7.970 1.00 0.00 C ATOM 879 O LYS A 58 -6.066 3.245 -7.436 1.00 0.00 O ATOM 880 CB LYS A 58 -8.547 5.465 -6.772 1.00 0.00 C ATOM 881 CG LYS A 58 -8.447 4.556 -5.546 1.00 0.00 C ATOM 882 CD LYS A 58 -9.714 3.714 -5.383 1.00 0.00 C ATOM 883 CE LYS A 58 -10.905 4.586 -4.983 1.00 0.00 C ATOM 884 NZ LYS A 58 -12.041 3.744 -4.547 1.00 0.00 N ATOM 0 H LYS A 58 -8.443 6.473 -9.025 1.00 0.00 H new ATOM 0 HA LYS A 58 -6.497 5.678 -7.206 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -8.578 6.507 -6.455 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.478 5.265 -7.302 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -7.581 3.901 -5.644 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -8.290 5.160 -4.653 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -9.934 3.198 -6.317 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -9.550 2.947 -4.626 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.615 5.261 -4.178 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -11.208 5.207 -5.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -12.841 4.352 -4.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.328 3.118 -5.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.754 3.170 -3.729 1.00 0.00 H new ATOM 898 N LYS A 59 -7.878 3.153 -8.787 1.00 0.00 N ATOM 899 CA LYS A 59 -7.696 1.750 -9.120 1.00 0.00 C ATOM 900 C LYS A 59 -6.205 1.463 -9.301 1.00 0.00 C ATOM 901 O LYS A 59 -5.620 0.693 -8.540 1.00 0.00 O ATOM 902 CB LYS A 59 -8.547 1.374 -10.335 1.00 0.00 C ATOM 903 CG LYS A 59 -9.943 0.916 -9.906 1.00 0.00 C ATOM 904 CD LYS A 59 -9.886 -0.454 -9.229 1.00 0.00 C ATOM 905 CE LYS A 59 -10.594 -0.425 -7.873 1.00 0.00 C ATOM 906 NZ LYS A 59 -12.059 -0.538 -8.051 1.00 0.00 N ATOM 0 H LYS A 59 -8.684 3.595 -9.228 1.00 0.00 H new ATOM 0 HA LYS A 59 -8.046 1.116 -8.306 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -8.631 2.231 -11.004 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -8.056 0.579 -10.896 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -10.375 1.646 -9.222 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -10.598 0.869 -10.776 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -10.353 -1.201 -9.871 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -8.847 -0.754 -9.094 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -10.233 -1.243 -7.250 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -10.355 0.502 -7.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -12.524 -0.517 -7.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -12.401 0.257 -8.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -12.282 -1.434 -8.529 1.00 0.00 H new ATOM 920 N ILE A 60 -5.631 2.096 -10.313 1.00 0.00 N ATOM 921 CA ILE A 60 -4.218 1.918 -10.604 1.00 0.00 C ATOM 922 C ILE A 60 -3.393 2.372 -9.398 1.00 0.00 C ATOM 923 O ILE A 60 -2.416 1.722 -9.030 1.00 0.00 O ATOM 924 CB ILE A 60 -3.846 2.628 -11.907 1.00 0.00 C ATOM 925 CG1 ILE A 60 -4.535 1.972 -13.105 1.00 0.00 C ATOM 926 CG2 ILE A 60 -2.327 2.691 -12.082 1.00 0.00 C ATOM 927 CD1 ILE A 60 -4.226 2.731 -14.398 1.00 0.00 C ATOM 0 H ILE A 60 -6.119 2.733 -10.942 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.992 0.864 -10.767 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.207 3.655 -11.852 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.204 0.938 -13.198 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.612 1.948 -12.941 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -2.089 3.200 -13.016 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -1.887 3.238 -11.248 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.921 1.680 -12.107 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -4.728 2.244 -15.234 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -4.580 3.758 -14.310 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.150 2.732 -14.571 1.00 0.00 H new ATOM 939 N ALA A 61 -3.816 3.485 -8.817 1.00 0.00 N ATOM 940 CA ALA A 61 -3.128 4.033 -7.660 1.00 0.00 C ATOM 941 C ALA A 61 -2.889 2.919 -6.639 1.00 0.00 C ATOM 942 O ALA A 61 -1.777 2.761 -6.137 1.00 0.00 O ATOM 943 CB ALA A 61 -3.945 5.190 -7.081 1.00 0.00 C ATOM 0 H ALA A 61 -4.626 4.022 -9.126 1.00 0.00 H new ATOM 0 HA ALA A 61 -2.155 4.432 -7.946 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -3.429 5.601 -6.213 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -4.061 5.967 -7.836 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -4.928 4.827 -6.780 1.00 0.00 H new ATOM 949 N LYS A 62 -3.950 2.176 -6.362 1.00 0.00 N ATOM 950 CA LYS A 62 -3.869 1.082 -5.410 1.00 0.00 C ATOM 951 C LYS A 62 -2.792 0.095 -5.864 1.00 0.00 C ATOM 952 O LYS A 62 -1.947 -0.316 -5.070 1.00 0.00 O ATOM 953 CB LYS A 62 -5.245 0.442 -5.211 1.00 0.00 C ATOM 954 CG LYS A 62 -5.164 -0.745 -4.249 1.00 0.00 C ATOM 955 CD LYS A 62 -5.997 -1.923 -4.760 1.00 0.00 C ATOM 956 CE LYS A 62 -7.421 -1.479 -5.101 1.00 0.00 C ATOM 957 NZ LYS A 62 -7.610 -1.428 -6.568 1.00 0.00 N ATOM 0 H LYS A 62 -4.871 2.310 -6.780 1.00 0.00 H new ATOM 0 HA LYS A 62 -3.570 1.452 -4.429 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -5.942 1.184 -4.821 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -5.638 0.110 -6.172 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -4.125 -1.053 -4.133 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -5.519 -0.444 -3.264 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -5.524 -2.351 -5.644 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -6.028 -2.707 -4.003 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -8.139 -2.170 -4.660 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -7.616 -0.497 -4.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.010 -0.506 -6.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -6.693 -1.557 -7.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -8.260 -2.185 -6.861 1.00 0.00 H new ATOM 971 N LYS A 63 -2.857 -0.257 -7.139 1.00 0.00 N ATOM 972 CA LYS A 63 -1.897 -1.188 -7.708 1.00 0.00 C ATOM 973 C LYS A 63 -0.482 -0.650 -7.493 1.00 0.00 C ATOM 974 O LYS A 63 0.429 -1.406 -7.156 1.00 0.00 O ATOM 975 CB LYS A 63 -2.231 -1.472 -9.175 1.00 0.00 C ATOM 976 CG LYS A 63 -3.306 -2.554 -9.293 1.00 0.00 C ATOM 977 CD LYS A 63 -4.241 -2.271 -10.471 1.00 0.00 C ATOM 978 CE LYS A 63 -5.594 -1.749 -9.984 1.00 0.00 C ATOM 979 NZ LYS A 63 -6.698 -2.526 -10.591 1.00 0.00 N ATOM 0 H LYS A 63 -3.559 0.085 -7.795 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.953 -2.151 -7.200 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.576 -0.557 -9.657 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -1.331 -1.789 -9.702 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.834 -3.528 -9.424 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.883 -2.601 -8.369 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.783 -1.539 -11.136 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.386 -3.182 -11.052 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.647 -1.818 -8.897 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.698 -0.695 -10.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -7.609 -2.159 -10.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -6.655 -2.439 -11.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.606 -3.527 -10.324 1.00 0.00 H new ATOM 993 N ASN A 64 -0.340 0.651 -7.696 1.00 0.00 N ATOM 994 CA ASN A 64 0.949 1.299 -7.528 1.00 0.00 C ATOM 995 C ASN A 64 1.344 1.265 -6.050 1.00 0.00 C ATOM 996 O ASN A 64 2.529 1.263 -5.721 1.00 0.00 O ATOM 997 CB ASN A 64 0.892 2.764 -7.968 1.00 0.00 C ATOM 998 CG ASN A 64 1.299 2.912 -9.435 1.00 0.00 C ATOM 999 OD1 ASN A 64 2.402 3.319 -9.761 1.00 0.00 O ATOM 1000 ND2 ASN A 64 0.350 2.561 -10.298 1.00 0.00 N ATOM 0 H ASN A 64 -1.097 1.275 -7.976 1.00 0.00 H new ATOM 0 HA ASN A 64 1.676 0.766 -8.141 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -0.117 3.151 -7.826 1.00 0.00 H new ATOM 0 HB3 ASN A 64 1.554 3.362 -7.341 1.00 0.00 H new ATOM 0 HD21 ASN A 64 0.524 2.624 -11.301 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -0.552 2.228 -9.957 1.00 0.00 H new ATOM 1007 N ALA A 65 0.329 1.238 -5.200 1.00 0.00 N ATOM 1008 CA ALA A 65 0.555 1.203 -3.765 1.00 0.00 C ATOM 1009 C ALA A 65 1.233 -0.116 -3.392 1.00 0.00 C ATOM 1010 O ALA A 65 2.259 -0.121 -2.713 1.00 0.00 O ATOM 1011 CB ALA A 65 -0.774 1.403 -3.034 1.00 0.00 C ATOM 0 H ALA A 65 -0.653 1.240 -5.477 1.00 0.00 H new ATOM 0 HA ALA A 65 1.219 2.012 -3.461 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -0.605 1.377 -1.958 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.200 2.367 -3.311 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -1.465 0.608 -3.312 1.00 0.00 H new ATOM 1017 N ALA A 66 0.632 -1.204 -3.851 1.00 0.00 N ATOM 1018 CA ALA A 66 1.165 -2.527 -3.573 1.00 0.00 C ATOM 1019 C ALA A 66 2.569 -2.642 -4.171 1.00 0.00 C ATOM 1020 O ALA A 66 3.480 -3.164 -3.530 1.00 0.00 O ATOM 1021 CB ALA A 66 0.209 -3.588 -4.122 1.00 0.00 C ATOM 0 H ALA A 66 -0.219 -1.196 -4.413 1.00 0.00 H new ATOM 0 HA ALA A 66 1.250 -2.689 -2.498 1.00 0.00 H new ATOM 0 HB1 ALA A 66 0.609 -4.581 -3.914 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.765 -3.482 -3.645 1.00 0.00 H new ATOM 0 HB3 ALA A 66 0.102 -3.459 -5.199 1.00 0.00 H new ATOM 1027 N GLU A 67 2.700 -2.146 -5.393 1.00 0.00 N ATOM 1028 CA GLU A 67 3.977 -2.187 -6.084 1.00 0.00 C ATOM 1029 C GLU A 67 5.082 -1.616 -5.192 1.00 0.00 C ATOM 1030 O GLU A 67 6.109 -2.259 -4.982 1.00 0.00 O ATOM 1031 CB GLU A 67 3.904 -1.436 -7.415 1.00 0.00 C ATOM 1032 CG GLU A 67 4.999 -1.910 -8.373 1.00 0.00 C ATOM 1033 CD GLU A 67 4.855 -1.245 -9.743 1.00 0.00 C ATOM 1034 OE1 GLU A 67 5.077 -0.016 -9.804 1.00 0.00 O ATOM 1035 OE2 GLU A 67 4.525 -1.980 -10.699 1.00 0.00 O ATOM 0 H GLU A 67 1.942 -1.714 -5.922 1.00 0.00 H new ATOM 0 HA GLU A 67 4.216 -3.227 -6.304 1.00 0.00 H new ATOM 0 HB2 GLU A 67 2.926 -1.590 -7.870 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.008 -0.365 -7.239 1.00 0.00 H new ATOM 0 HG2 GLU A 67 5.978 -1.679 -7.954 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.947 -2.993 -8.483 1.00 0.00 H new ATOM 1042 N ALA A 68 4.832 -0.415 -4.692 1.00 0.00 N ATOM 1043 CA ALA A 68 5.793 0.250 -3.827 1.00 0.00 C ATOM 1044 C ALA A 68 6.042 -0.614 -2.590 1.00 0.00 C ATOM 1045 O ALA A 68 7.178 -0.742 -2.136 1.00 0.00 O ATOM 1046 CB ALA A 68 5.278 1.645 -3.470 1.00 0.00 C ATOM 0 H ALA A 68 3.979 0.115 -4.869 1.00 0.00 H new ATOM 0 HA ALA A 68 6.747 0.376 -4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 68 5.998 2.144 -2.821 1.00 0.00 H new ATOM 0 HB2 ALA A 68 5.145 2.228 -4.381 1.00 0.00 H new ATOM 0 HB3 ALA A 68 4.323 1.559 -2.952 1.00 0.00 H new ATOM 1052 N MET A 69 4.961 -1.185 -2.078 1.00 0.00 N ATOM 1053 CA MET A 69 5.048 -2.033 -0.902 1.00 0.00 C ATOM 1054 C MET A 69 5.919 -3.261 -1.174 1.00 0.00 C ATOM 1055 O MET A 69 6.823 -3.570 -0.399 1.00 0.00 O ATOM 1056 CB MET A 69 3.644 -2.484 -0.492 1.00 0.00 C ATOM 1057 CG MET A 69 3.709 -3.571 0.583 1.00 0.00 C ATOM 1058 SD MET A 69 4.574 -2.958 2.019 1.00 0.00 S ATOM 1059 CE MET A 69 3.245 -2.092 2.836 1.00 0.00 C ATOM 0 H MET A 69 4.020 -1.077 -2.457 1.00 0.00 H new ATOM 0 HA MET A 69 5.505 -1.458 -0.096 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.079 -1.630 -0.117 1.00 0.00 H new ATOM 0 HB3 MET A 69 3.110 -2.862 -1.364 1.00 0.00 H new ATOM 0 HG2 MET A 69 2.701 -3.881 0.860 1.00 0.00 H new ATOM 0 HG3 MET A 69 4.217 -4.452 0.191 1.00 0.00 H new ATOM 0 HE1 MET A 69 3.329 -2.230 3.914 1.00 0.00 H new ATOM 0 HE2 MET A 69 3.304 -1.029 2.600 1.00 0.00 H new ATOM 0 HE3 MET A 69 2.289 -2.487 2.493 1.00 0.00 H new ATOM 1069 N LEU A 70 5.617 -3.928 -2.279 1.00 0.00 N ATOM 1070 CA LEU A 70 6.361 -5.116 -2.663 1.00 0.00 C ATOM 1071 C LEU A 70 7.822 -4.737 -2.915 1.00 0.00 C ATOM 1072 O LEU A 70 8.729 -5.511 -2.613 1.00 0.00 O ATOM 1073 CB LEU A 70 5.691 -5.807 -3.852 1.00 0.00 C ATOM 1074 CG LEU A 70 4.188 -6.062 -3.719 1.00 0.00 C ATOM 1075 CD1 LEU A 70 3.487 -5.925 -5.072 1.00 0.00 C ATOM 1076 CD2 LEU A 70 3.918 -7.421 -3.069 1.00 0.00 C ATOM 0 H LEU A 70 4.867 -3.668 -2.920 1.00 0.00 H new ATOM 0 HA LEU A 70 6.355 -5.847 -1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 70 5.859 -5.200 -4.742 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.188 -6.762 -4.019 1.00 0.00 H new ATOM 0 HG LEU A 70 3.769 -5.301 -3.061 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.420 -6.111 -4.949 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.637 -4.917 -5.459 1.00 0.00 H new ATOM 0 HD13 LEU A 70 3.903 -6.649 -5.772 1.00 0.00 H new ATOM 0 HD21 LEU A 70 2.842 -7.577 -2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.353 -8.210 -3.682 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.366 -7.444 -2.075 1.00 0.00 H new ATOM 1088 N LEU A 71 8.004 -3.546 -3.467 1.00 0.00 N ATOM 1089 CA LEU A 71 9.340 -3.055 -3.763 1.00 0.00 C ATOM 1090 C LEU A 71 10.096 -2.824 -2.453 1.00 0.00 C ATOM 1091 O LEU A 71 11.292 -3.095 -2.367 1.00 0.00 O ATOM 1092 CB LEU A 71 9.269 -1.817 -4.659 1.00 0.00 C ATOM 1093 CG LEU A 71 9.426 -2.066 -6.161 1.00 0.00 C ATOM 1094 CD1 LEU A 71 8.397 -1.265 -6.960 1.00 0.00 C ATOM 1095 CD2 LEU A 71 10.858 -1.777 -6.617 1.00 0.00 C ATOM 0 H LEU A 71 7.249 -2.907 -3.717 1.00 0.00 H new ATOM 0 HA LEU A 71 9.902 -3.798 -4.329 1.00 0.00 H new ATOM 0 HB2 LEU A 71 8.311 -1.325 -4.491 1.00 0.00 H new ATOM 0 HB3 LEU A 71 10.045 -1.120 -4.343 1.00 0.00 H new ATOM 0 HG LEU A 71 9.233 -3.121 -6.355 1.00 0.00 H new ATOM 0 HD11 LEU A 71 8.531 -1.460 -8.024 1.00 0.00 H new ATOM 0 HD12 LEU A 71 7.392 -1.562 -6.660 1.00 0.00 H new ATOM 0 HD13 LEU A 71 8.534 -0.201 -6.766 1.00 0.00 H new ATOM 0 HD21 LEU A 71 10.943 -1.962 -7.688 1.00 0.00 H new ATOM 0 HD22 LEU A 71 11.103 -0.736 -6.408 1.00 0.00 H new ATOM 0 HD23 LEU A 71 11.549 -2.427 -6.081 1.00 0.00 H new ATOM 1107 N GLN A 72 9.366 -2.325 -1.466 1.00 0.00 N ATOM 1108 CA GLN A 72 9.953 -2.054 -0.165 1.00 0.00 C ATOM 1109 C GLN A 72 10.184 -3.361 0.596 1.00 0.00 C ATOM 1110 O GLN A 72 11.197 -3.518 1.275 1.00 0.00 O ATOM 1111 CB GLN A 72 9.075 -1.097 0.644 1.00 0.00 C ATOM 1112 CG GLN A 72 8.566 -1.767 1.922 1.00 0.00 C ATOM 1113 CD GLN A 72 7.820 -0.766 2.806 1.00 0.00 C ATOM 1114 OE1 GLN A 72 8.352 -0.227 3.763 1.00 0.00 O ATOM 1115 NE2 GLN A 72 6.562 -0.547 2.434 1.00 0.00 N ATOM 0 H GLN A 72 8.374 -2.101 -1.541 1.00 0.00 H new ATOM 0 HA GLN A 72 10.917 -1.570 -0.317 1.00 0.00 H new ATOM 0 HB2 GLN A 72 9.645 -0.204 0.900 1.00 0.00 H new ATOM 0 HB3 GLN A 72 8.229 -0.773 0.037 1.00 0.00 H new ATOM 0 HG2 GLN A 72 7.904 -2.594 1.665 1.00 0.00 H new ATOM 0 HG3 GLN A 72 9.405 -2.190 2.474 1.00 0.00 H new ATOM 0 HE21 GLN A 72 6.178 -1.032 1.623 1.00 0.00 H new ATOM 0 HE22 GLN A 72 5.981 0.106 2.960 1.00 0.00 H new ATOM 1124 N LEU A 73 9.227 -4.267 0.457 1.00 0.00 N ATOM 1125 CA LEU A 73 9.313 -5.556 1.123 1.00 0.00 C ATOM 1126 C LEU A 73 10.538 -6.311 0.605 1.00 0.00 C ATOM 1127 O LEU A 73 11.137 -7.103 1.332 1.00 0.00 O ATOM 1128 CB LEU A 73 8.002 -6.329 0.965 1.00 0.00 C ATOM 1129 CG LEU A 73 6.810 -5.797 1.763 1.00 0.00 C ATOM 1130 CD1 LEU A 73 5.567 -6.659 1.533 1.00 0.00 C ATOM 1131 CD2 LEU A 73 7.155 -5.675 3.249 1.00 0.00 C ATOM 0 H LEU A 73 8.388 -4.134 -0.107 1.00 0.00 H new ATOM 0 HA LEU A 73 9.450 -5.422 2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 73 7.733 -6.337 -0.091 1.00 0.00 H new ATOM 0 HB3 LEU A 73 8.176 -7.365 1.257 1.00 0.00 H new ATOM 0 HG LEU A 73 6.578 -4.795 1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 73 4.735 -6.259 2.112 1.00 0.00 H new ATOM 0 HD12 LEU A 73 5.310 -6.651 0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 73 5.770 -7.682 1.849 1.00 0.00 H new ATOM 0 HD21 LEU A 73 6.291 -5.295 3.793 1.00 0.00 H new ATOM 0 HD22 LEU A 73 7.428 -6.655 3.641 1.00 0.00 H new ATOM 0 HD23 LEU A 73 7.992 -4.988 3.373 1.00 0.00 H new ATOM 1143 N GLY A 74 10.875 -6.040 -0.648 1.00 0.00 N ATOM 1144 CA GLY A 74 12.019 -6.685 -1.271 1.00 0.00 C ATOM 1145 C GLY A 74 11.574 -7.837 -2.175 1.00 0.00 C ATOM 1146 O GLY A 74 12.270 -8.844 -2.291 1.00 0.00 O ATOM 0 H GLY A 74 10.376 -5.383 -1.248 1.00 0.00 H new ATOM 0 HA2 GLY A 74 12.579 -5.955 -1.855 1.00 0.00 H new ATOM 0 HA3 GLY A 74 12.693 -7.061 -0.501 1.00 0.00 H new ATOM 1150 N TYR A 75 10.416 -7.649 -2.791 1.00 0.00 N ATOM 1151 CA TYR A 75 9.870 -8.660 -3.681 1.00 0.00 C ATOM 1152 C TYR A 75 10.002 -8.233 -5.144 1.00 0.00 C ATOM 1153 O TYR A 75 9.844 -9.050 -6.050 1.00 0.00 O ATOM 1154 CB TYR A 75 8.386 -8.775 -3.328 1.00 0.00 C ATOM 1155 CG TYR A 75 8.112 -9.534 -2.028 1.00 0.00 C ATOM 1156 CD1 TYR A 75 8.639 -9.076 -0.837 1.00 0.00 C ATOM 1157 CD2 TYR A 75 7.339 -10.677 -2.046 1.00 0.00 C ATOM 1158 CE1 TYR A 75 8.381 -9.791 0.386 1.00 0.00 C ATOM 1159 CE2 TYR A 75 7.081 -11.392 -0.822 1.00 0.00 C ATOM 1160 CZ TYR A 75 7.615 -10.913 0.333 1.00 0.00 C ATOM 1161 OH TYR A 75 7.372 -11.588 1.489 1.00 0.00 O ATOM 0 H TYR A 75 9.841 -6.812 -2.692 1.00 0.00 H new ATOM 0 HA TYR A 75 10.403 -9.603 -3.562 1.00 0.00 H new ATOM 0 HB2 TYR A 75 7.964 -7.773 -3.248 1.00 0.00 H new ATOM 0 HB3 TYR A 75 7.867 -9.275 -4.145 1.00 0.00 H new ATOM 0 HD1 TYR A 75 9.245 -8.182 -0.823 1.00 0.00 H new ATOM 0 HD2 TYR A 75 6.927 -11.036 -2.978 1.00 0.00 H new ATOM 0 HE1 TYR A 75 8.787 -9.444 1.325 1.00 0.00 H new ATOM 0 HE2 TYR A 75 6.477 -12.288 -0.822 1.00 0.00 H new ATOM 0 HH TYR A 75 6.810 -12.368 1.300 1.00 0.00 H new